From 25420fc03028e8ab7f4ee22e7f69645cdfd027db Mon Sep 17 00:00:00 2001 From: Agilio Padua Date: Fri, 22 Jan 2021 21:39:09 +0100 Subject: [PATCH 001/249] Start update of fep examples and doc --- examples/USER/fep/CH4hyd/fdti01/fdti01.fep | 23 + examples/USER/fep/CH4hyd/fdti01/fdti01.lmp | 22 - examples/USER/fep/CH4hyd/fdti01/in.fdti01.lmp | 14 +- examples/USER/fep/CH4hyd/fdti01/log.lammps | 5484 +++++++++-------- tools/fep/README | 4 +- tools/fep/bar.py | 27 +- tools/fep/fdti.py | 11 +- tools/fep/fep.py | 9 +- tools/fep/nti.py | 11 +- 9 files changed, 2961 insertions(+), 2644 deletions(-) create mode 100644 examples/USER/fep/CH4hyd/fdti01/fdti01.fep delete mode 100644 examples/USER/fep/CH4hyd/fdti01/fdti01.lmp diff --git a/examples/USER/fep/CH4hyd/fdti01/fdti01.fep b/examples/USER/fep/CH4hyd/fdti01/fdti01.fep new file mode 100644 index 0000000000..d8ce5b1f23 --- /dev/null +++ b/examples/USER/fep/CH4hyd/fdti01/fdti01.fep @@ -0,0 +1,23 @@ +# Time-averaged data for fix FEP +# TimeStep c_FEP[1] c_FEP[2] +100000 0.000675923 0.998872 +200000 0.00676971 0.988725 +300000 0.012229 0.979748 +400000 0.0195902 0.967815 +500000 0.0264713 0.956934 +600000 0.0311625 0.949904 +700000 0.0149588 0.975649 +800000 0.00933401 0.984811 +900000 0.00651534 0.989335 +1000000 0.00224647 0.996372 +1100000 0.00227072 0.996327 +1200000 -0.000223228 1.00045 +1300000 -0.000553474 1.00099 +1400000 -0.00183338 1.00313 +1500000 -0.00231784 1.00394 +1600000 -0.00338448 1.00572 +1700000 -0.00364256 1.00615 +1800000 -0.00432816 1.0073 +1900000 -0.00528456 1.00891 +2000000 -0.00581585 1.00981 +2100000 -0.00657668 1.0111 diff --git a/examples/USER/fep/CH4hyd/fdti01/fdti01.lmp b/examples/USER/fep/CH4hyd/fdti01/fdti01.lmp deleted file mode 100644 index 2dec639e92..0000000000 --- a/examples/USER/fep/CH4hyd/fdti01/fdti01.lmp +++ /dev/null @@ -1,22 +0,0 @@ -# Time-averaged data for fix FEP -# TimeStep c_FEP[1] c_FEP[2] -100000 0.000289416 0.999521 -200000 0.00590502 0.990163 -300000 0.0115179 0.980934 -400000 0.0216052 0.96457 -500000 0.0222451 0.963797 -600000 0.0200038 0.967603 -700000 0.0152292 0.975176 -800000 0.00896315 0.985384 -900000 0.00585213 0.990434 -1000000 0.00327599 0.99467 -1100000 0.00159845 0.997437 -1200000 0.000171108 0.999804 -1300000 -0.000313183 1.00059 -1400000 -0.00148 1.00254 -1500000 -0.00297976 1.00504 -1600000 -0.00287926 1.00487 -1700000 -0.00430671 1.00727 -1800000 -0.00453729 1.00765 -1900000 -0.00507356 1.00856 -2000000 -0.00586954 1.0099 diff --git a/examples/USER/fep/CH4hyd/fdti01/in.fdti01.lmp b/examples/USER/fep/CH4hyd/fdti01/in.fdti01.lmp index 27597c7fd7..4936ba67a8 100644 --- a/examples/USER/fep/CH4hyd/fdti01/in.fdti01.lmp +++ b/examples/USER/fep/CH4hyd/fdti01/in.fdti01.lmp @@ -72,12 +72,24 @@ compute FEP all fep ${TK} & atom charge 1 v_dq1 & atom charge 2 v_dq2 -fix FEP all ave/time 20 4000 100000 c_FEP[1] c_FEP[2] file fdti01.lmp +fix FEP all ave/time 20 4000 100000 c_FEP[1] c_FEP[2] file fdti01.fep dump TRAJ all custom 20000 dump.lammpstrj id mol type element x y z ix iy iz dump_modify TRAJ element C H O H run 2000000 +unfix ADAPT + +pair_coeff 1 3 lj/cut/tip4p/long/soft 0.1036 3.3279 1.0 # C4H Ow +pair_coeff 1 4 lj/cut/tip4p/long/soft 0.0000 1.0000 1.0 # C4H Hw +pair_coeff 2 3 lj/cut/tip4p/long/soft 0.0699 2.8126 1.0 # H Ow +pair_coeff 2 4 lj/cut/tip4p/long/soft 0.0000 1.0000 1.0 # H Hw + +set type 1 charge -0.24 +set type 2 charge 0.06 + +run 100000 + # write_restart restart.*.lmp write_data data.*.lmp diff --git a/examples/USER/fep/CH4hyd/fdti01/log.lammps b/examples/USER/fep/CH4hyd/fdti01/log.lammps index 75d0a501da..5b6268c305 100644 --- a/examples/USER/fep/CH4hyd/fdti01/log.lammps +++ b/examples/USER/fep/CH4hyd/fdti01/log.lammps @@ -1,5 +1,5 @@ -LAMMPS (21 Jan 2015) -WARNING: OMP_NUM_THREADS environment is not set. (../comm.cpp:89) +LAMMPS (24 Dec 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/lammps/src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # created by fftool @@ -15,8 +15,9 @@ angle_style harmonic special_bonds lj/coul 0.0 0.0 0.5 read_data data.lmp - orthogonal box = (-13.4438 -13.4438 -13.4438) to (13.4438 13.4438 13.4438) - 2 by 2 by 3 MPI processor grid +Reading data file ... + orthogonal box = (-13.443762 -13.443762 -13.443762) to (13.443762 13.443762 13.443762) + 2 by 2 by 2 MPI processor grid reading atoms ... 1085 atoms scanning bonds ... @@ -27,10 +28,15 @@ read_data data.lmp 724 bonds reading angles ... 366 angles - 4 = max # of 1-2 neighbors - 3 = max # of 1-3 neighbors - 3 = max # of 1-4 neighbors - 4 = max # of special neighbors +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0.5 + special bond factors coul: 0 0 0.5 + 4 = max # of 1-2 neighbors + 3 = max # of 1-3 neighbors + 3 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.009 seconds pair_style hybrid lj/cut/coul/long 10.0 10.0 lj/cut/tip4p/long/soft 3 4 2 2 0.125 1 0.5 10.0 10.0 10.0 pair_modify tail no @@ -52,10 +58,11 @@ variable TK equal 300.0 variable PBAR equal 1.0 fix SHAKE all shake 0.0001 20 0 b 2 a 2 - 0 = # of size 2 clusters - 0 = # of size 3 clusters - 0 = # of size 4 clusters - 360 = # of frozen angles + 0 = # of size 2 clusters + 0 = # of size 3 clusters + 0 = # of size 4 clusters + 360 = # of frozen angles + find clusters CPU = 0.000 seconds neighbor 2.0 bin @@ -74,166 +81,197 @@ fix TPSTAT all npt temp 300 300 100 iso 1 ${PBAR} 1000 fix TPSTAT all npt temp 300 300 100 iso 1 1 1000 set type 1*2 charge 0.0 +Setting atom values ... 5 settings made for charge run 100000 PPPM initialization ... extracting TIP4P info from pair style - G vector (1/distance) = 0.270215 + using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339) + G vector (1/distance) = 0.27021504 grid = 15 15 15 stencil order = 5 - estimated absolute RMS force accuracy = 0.0258696 - estimated relative force accuracy = 7.79055e-05 - using double precision FFTs - 3d grid and FFT values/proc = 2352 450 -Memory usage per processor = 8.39864 Mbytes + estimated absolute RMS force accuracy = 0.025869595 + estimated relative force accuracy = 7.7905518e-05 + using double precision FFTW3 + 3d grid and FFT values/proc = 2744 512 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12.25 + ghost atom cutoff = 12.25 + binsize = 6.125, bins = 5 5 5 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair lj/cut/coul/long, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (2) pair lj/cut/tip4p/long/soft, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) neighbor class addition, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 10.96 | 10.97 | 10.97 Mbytes ---------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- TotEng = 548.4916 KinEng = 647.4319 Temp = 300.0000 PotEng = -98.9403 E_bond = 0.0000 E_angle = 0.1685 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -203.1677 -E_coul = 29916.9431 E_long = -29812.8842 Press = 44.8021 +E_coul = 29916.9431 E_long = -29812.8842 Press = 792.6065 Volume = 19438.0383 ----------------- Step 5000 ----- CPU = 23.9973 (sec) ---------------- -TotEng = -3290.3501 KinEng = 612.7706 Temp = 283.9390 -PotEng = -3903.1207 E_bond = 0.2189 E_angle = 0.2470 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.4361 -E_coul = 25365.3442 E_long = -30011.3669 Press = 485.0147 -Volume = 10958.1320 ----------------- Step 10000 ----- CPU = 50.6541 (sec) ---------------- -TotEng = -3243.5372 KinEng = 676.8468 Temp = 313.6300 -PotEng = -3920.3840 E_bond = 0.2481 E_angle = 0.3021 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 660.8012 -E_coul = 25431.0864 E_long = -30012.8217 Press = -927.9626 -Volume = 10732.0013 ----------------- Step 15000 ----- CPU = 76.4332 (sec) ---------------- -TotEng = -3324.2510 KinEng = 660.1496 Temp = 305.8930 -PotEng = -3984.4006 E_bond = 0.1790 E_angle = 0.2939 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.6521 -E_coul = 25303.9384 E_long = -30013.4640 Press = -711.5562 -Volume = 10954.0528 ----------------- Step 20000 ----- CPU = 102.3833 (sec) ---------------- -TotEng = -3287.4759 KinEng = 648.5495 Temp = 300.5179 -PotEng = -3936.0255 E_bond = 0.1179 E_angle = 0.3104 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 675.7464 -E_coul = 25399.3589 E_long = -30011.5591 Press = -1476.7580 -Volume = 11293.7648 ----------------- Step 25000 ----- CPU = 127.6678 (sec) ---------------- -TotEng = -3303.9959 KinEng = 657.6510 Temp = 304.7352 -PotEng = -3961.6470 E_bond = 0.0202 E_angle = 0.3219 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.5916 -E_coul = 25315.5935 E_long = -30011.1742 Press = 59.4330 -Volume = 10749.8527 ----------------- Step 30000 ----- CPU = 153.2489 (sec) ---------------- -TotEng = -3194.8924 KinEng = 663.9921 Temp = 307.6734 -PotEng = -3858.8845 E_bond = 0.1794 E_angle = 0.3991 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 681.7484 -E_coul = 25470.4931 E_long = -30011.7045 Press = -977.0234 -Volume = 11371.8606 ----------------- Step 35000 ----- CPU = 178.7390 (sec) ---------------- -TotEng = -3352.7090 KinEng = 615.4706 Temp = 285.1901 -PotEng = -3968.1796 E_bond = 0.1992 E_angle = 0.3972 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.0770 -E_coul = 25276.6548 E_long = -30010.5079 Press = 320.6966 -Volume = 11068.5557 ----------------- Step 40000 ----- CPU = 204.3248 (sec) ---------------- -TotEng = -3238.7080 KinEng = 690.5217 Temp = 319.9664 -PotEng = -3929.2297 E_bond = 0.0915 E_angle = 0.4338 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.4546 -E_coul = 25372.5454 E_long = -30009.7550 Press = -72.0930 -Volume = 10756.2352 ----------------- Step 45000 ----- CPU = 230.3334 (sec) ---------------- -TotEng = -3329.6519 KinEng = 627.5715 Temp = 290.7973 -PotEng = -3957.2234 E_bond = 0.0150 E_angle = 0.3852 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.9645 -E_coul = 25280.8925 E_long = -30010.4806 Press = 307.3856 -Volume = 11015.6302 ----------------- Step 50000 ----- CPU = 256.4890 (sec) ---------------- -TotEng = -3327.9892 KinEng = 643.9611 Temp = 298.3917 -PotEng = -3971.9503 E_bond = 0.0378 E_angle = 0.2792 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.6470 -E_coul = 25313.8820 E_long = -30012.7963 Press = -837.1770 -Volume = 11089.2036 ----------------- Step 55000 ----- CPU = 282.3468 (sec) ---------------- -TotEng = -3250.8492 KinEng = 667.0620 Temp = 309.0960 -PotEng = -3917.9112 E_bond = 0.2651 E_angle = 0.2779 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.9572 -E_coul = 25389.6487 E_long = -30012.0601 Press = -195.6295 -Volume = 10830.3797 ----------------- Step 60000 ----- CPU = 308.1508 (sec) ---------------- -TotEng = -3245.8402 KinEng = 680.7117 Temp = 315.4208 -PotEng = -3926.5519 E_bond = 0.2596 E_angle = 0.3862 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.8773 -E_coul = 25375.0944 E_long = -30011.1694 Press = 64.5767 -Volume = 10668.2354 ----------------- Step 65000 ----- CPU = 333.7004 (sec) ---------------- -TotEng = -3268.1699 KinEng = 661.5739 Temp = 306.5529 -PotEng = -3929.7438 E_bond = 0.0741 E_angle = 0.1994 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.5521 -E_coul = 25323.8679 E_long = -30012.4373 Press = 648.2379 -Volume = 10978.4679 ----------------- Step 70000 ----- CPU = 359.4256 (sec) ---------------- -TotEng = -3293.6486 KinEng = 631.5787 Temp = 292.6541 -PotEng = -3925.2273 E_bond = 0.1878 E_angle = 0.2120 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.6162 -E_coul = 25346.2898 E_long = -30012.5330 Press = 259.9685 -Volume = 10820.4855 ----------------- Step 75000 ----- CPU = 385.4701 (sec) ---------------- -TotEng = -3277.9462 KinEng = 642.5270 Temp = 297.7272 -PotEng = -3920.4732 E_bond = 0.1078 E_angle = 0.1897 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.7662 -E_coul = 25376.0819 E_long = -30010.6189 Press = -294.8959 -Volume = 10963.1338 ----------------- Step 80000 ----- CPU = 411.3937 (sec) ---------------- -TotEng = -3254.2838 KinEng = 647.0897 Temp = 299.8414 -PotEng = -3901.3735 E_bond = 0.3845 E_angle = 0.2299 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.7318 -E_coul = 25393.4312 E_long = -30011.1509 Press = -177.4958 -Volume = 10961.2929 ----------------- Step 85000 ----- CPU = 437.0063 (sec) ---------------- -TotEng = -3376.4884 KinEng = 619.3461 Temp = 286.9859 -PotEng = -3995.8344 E_bond = 0.1160 E_angle = 0.2383 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.1877 -E_coul = 25238.3058 E_long = -30010.6823 Press = 215.1233 -Volume = 10921.4150 ----------------- Step 90000 ----- CPU = 462.8088 (sec) ---------------- -TotEng = -3274.3612 KinEng = 663.2205 Temp = 307.3159 -PotEng = -3937.5817 E_bond = 0.0643 E_angle = 0.3677 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.5255 -E_coul = 25274.0870 E_long = -30011.6263 Press = 1126.7271 -Volume = 10936.2583 ----------------- Step 95000 ----- CPU = 488.4703 (sec) ---------------- -TotEng = -3316.2830 KinEng = 647.3773 Temp = 299.9747 -PotEng = -3963.6603 E_bond = 0.0782 E_angle = 0.2415 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.9655 -E_coul = 25356.6643 E_long = -30012.6098 Press = -866.6858 -Volume = 10771.0504 ----------------- Step 100000 ----- CPU = 514.7015 (sec) ---------------- -TotEng = -3354.1269 KinEng = 649.2122 Temp = 300.8249 -PotEng = -4003.3391 E_bond = 0.2130 E_angle = 0.4377 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.1083 -E_coul = 25253.3589 E_long = -30013.4570 Press = -173.1704 -Volume = 10926.2797 -Loop time of 514.702 on 12 procs (12 MPI x 1 OpenMP) for 100000 steps with 1085 atoms +---------------- Step 5000 ----- CPU = 31.9707 (sec) ---------------- +TotEng = -3314.0645 KinEng = 611.3437 Temp = 283.2778 +PotEng = -3925.4082 E_bond = 0.2221 E_angle = 0.2438 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.9792 +E_coul = 25387.0312 E_long = -30013.8845 Press = -671.4789 +Volume = 10856.4008 +---------------- Step 10000 ----- CPU = 77.9371 (sec) ---------------- +TotEng = -3299.2395 KinEng = 633.8438 Temp = 293.7037 +PotEng = -3933.0832 E_bond = 0.2253 E_angle = 0.2946 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 680.8831 +E_coul = 25396.8336 E_long = -30011.3198 Press = -605.7667 +Volume = 10812.3496 +---------------- Step 15000 ----- CPU = 125.6823 (sec) ---------------- +TotEng = -3321.8779 KinEng = 668.6068 Temp = 309.8118 +PotEng = -3990.4847 E_bond = 0.1794 E_angle = 0.2650 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.3592 +E_coul = 25312.2988 E_long = -30012.5870 Press = -845.8402 +Volume = 10963.3229 +---------------- Step 20000 ----- CPU = 172.6840 (sec) ---------------- +TotEng = -3276.0162 KinEng = 649.0767 Temp = 300.7621 +PotEng = -3925.0930 E_bond = 0.0809 E_angle = 0.3192 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.0542 +E_coul = 25313.5195 E_long = -30010.0668 Press = 741.1012 +Volume = 11024.3127 +---------------- Step 25000 ----- CPU = 220.6051 (sec) ---------------- +TotEng = -3364.4797 KinEng = 630.8591 Temp = 292.3207 +PotEng = -3995.3389 E_bond = 0.0179 E_angle = 0.2554 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 822.9592 +E_coul = 25190.1746 E_long = -30008.7460 Press = 996.8808 +Volume = 10905.1553 +---------------- Step 30000 ----- CPU = 272.1181 (sec) ---------------- +TotEng = -3282.6564 KinEng = 640.1877 Temp = 296.6432 +PotEng = -3922.8441 E_bond = 0.1565 E_angle = 0.4107 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.6937 +E_coul = 25383.1795 E_long = -30012.2845 Press = -719.8292 +Volume = 10935.6966 +---------------- Step 35000 ----- CPU = 321.2685 (sec) ---------------- +TotEng = -3265.0452 KinEng = 675.0206 Temp = 312.7837 +PotEng = -3940.0658 E_bond = 0.2165 E_angle = 0.4339 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.5706 +E_coul = 25292.2514 E_long = -30012.5381 Press = 1110.3810 +Volume = 10819.5744 +---------------- Step 40000 ----- CPU = 373.1281 (sec) ---------------- +TotEng = -3335.4605 KinEng = 638.3628 Temp = 295.7977 +PotEng = -3973.8234 E_bond = 0.1046 E_angle = 0.2836 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.4357 +E_coul = 25297.4164 E_long = -30009.0637 Press = -347.1075 +Volume = 10945.3628 +---------------- Step 45000 ----- CPU = 425.5668 (sec) ---------------- +TotEng = -3323.2034 KinEng = 652.9694 Temp = 302.5659 +PotEng = -3976.1727 E_bond = 0.0186 E_angle = 0.2332 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.8067 +E_coul = 25264.9041 E_long = -30014.1353 Press = -104.0647 +Volume = 11316.2451 +---------------- Step 50000 ----- CPU = 475.7087 (sec) ---------------- +TotEng = -3252.1742 KinEng = 676.2375 Temp = 313.3476 +PotEng = -3928.4116 E_bond = 0.1586 E_angle = 0.2369 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.7954 +E_coul = 25377.5133 E_long = -30011.1158 Press = -161.0926 +Volume = 10651.9930 +---------------- Step 55000 ----- CPU = 526.3726 (sec) ---------------- +TotEng = -3281.0353 KinEng = 645.9966 Temp = 299.3349 +PotEng = -3927.0318 E_bond = 0.2251 E_angle = 0.2614 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.4594 +E_coul = 25372.3610 E_long = -30012.3387 Press = -307.8491 +Volume = 10925.1973 +---------------- Step 60000 ----- CPU = 573.9639 (sec) ---------------- +TotEng = -3316.8027 KinEng = 650.4980 Temp = 301.4207 +PotEng = -3967.3008 E_bond = 0.2844 E_angle = 0.2273 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.9941 +E_coul = 25303.4579 E_long = -30010.2645 Press = 102.4601 +Volume = 10708.8364 +---------------- Step 65000 ----- CPU = 625.1029 (sec) ---------------- +TotEng = -3312.9958 KinEng = 638.6340 Temp = 295.9233 +PotEng = -3951.6299 E_bond = 0.0895 E_angle = 0.2863 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.6385 +E_coul = 25334.4552 E_long = -30013.0994 Press = -175.0932 +Volume = 10883.3609 +---------------- Step 70000 ----- CPU = 675.9902 (sec) ---------------- +TotEng = -3286.1177 KinEng = 646.9532 Temp = 299.7782 +PotEng = -3933.0709 E_bond = 0.0072 E_angle = 0.3253 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.9268 +E_coul = 25325.0302 E_long = -30010.3603 Press = 376.7726 +Volume = 10924.2616 +---------------- Step 75000 ----- CPU = 727.6891 (sec) ---------------- +TotEng = -3238.4684 KinEng = 642.3667 Temp = 297.6529 +PotEng = -3880.8351 E_bond = 0.1428 E_angle = 0.3901 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.0541 +E_coul = 25405.6794 E_long = -30012.1015 Press = 85.1801 +Volume = 11103.8819 +---------------- Step 80000 ----- CPU = 780.4281 (sec) ---------------- +TotEng = -3243.9402 KinEng = 652.3081 Temp = 302.2595 +PotEng = -3896.2484 E_bond = 0.3546 E_angle = 0.2317 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.4977 +E_coul = 25406.3966 E_long = -30012.7289 Press = 35.5079 +Volume = 10752.5196 +---------------- Step 85000 ----- CPU = 826.5621 (sec) ---------------- +TotEng = -3289.4127 KinEng = 643.8689 Temp = 298.3490 +PotEng = -3933.2816 E_bond = 0.1367 E_angle = 0.2293 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.2838 +E_coul = 25388.6242 E_long = -30011.5557 Press = -1058.4184 +Volume = 10960.7127 +---------------- Step 90000 ----- CPU = 875.3382 (sec) ---------------- +TotEng = -3324.1812 KinEng = 622.0895 Temp = 288.2571 +PotEng = -3946.2707 E_bond = 0.0697 E_angle = 0.2856 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 692.3187 +E_coul = 25373.5653 E_long = -30012.5100 Press = -1015.6234 +Volume = 10822.5973 +---------------- Step 95000 ----- CPU = 926.6108 (sec) ---------------- +TotEng = -3307.3724 KinEng = 626.3355 Temp = 290.2245 +PotEng = -3933.7078 E_bond = 0.0596 E_angle = 0.2514 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.8144 +E_coul = 25323.9751 E_long = -30009.8084 Press = 541.7550 +Volume = 10738.5804 +---------------- Step 100000 ----- CPU = 975.8112 (sec) ---------------- +TotEng = -3269.1133 KinEng = 629.5241 Temp = 291.7021 +PotEng = -3898.6374 E_bond = 0.1581 E_angle = 0.2539 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.5508 +E_coul = 25399.8193 E_long = -30011.4195 Press = -34.0814 +Volume = 10749.1883 +Loop time of 975.811 on 8 procs for 100000 steps with 1085 atoms -Pair time (%) = 343.208 (66.681) -Bond time (%) = 0.0763082 (0.0148257) -Kspce time (%) = 83.1945 (16.1636) -Neigh time (%) = 7.06672 (1.37298) -Comm time (%) = 31.3564 (6.09214) -Outpt time (%) = 0.00136105 (0.000264435) -Other time (%) = 49.798 (9.67511) +Performance: 8.854 ns/day, 2.711 hours/ns, 102.479 timesteps/s +98.0% CPU use with 8 MPI tasks x 1 OpenMP threads -Nlocal: 90.4167 ave 99 max 82 min -Histogram: 1 2 1 2 0 1 0 3 1 1 -Nghost: 3963 ave 4019 max 3876 min -Histogram: 1 0 1 1 1 1 2 1 2 2 -Neighs: 34547.3 ave 39833 max 30346 min -Histogram: 2 2 1 1 1 1 0 2 1 1 +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 642.68 | 693.78 | 734.01 | 118.1 | 71.10 +Bond | 0.087934 | 0.11885 | 0.15808 | 8.2 | 0.01 +Kspace | 151.54 | 191.54 | 242.54 | 224.2 | 19.63 +Neigh | 16.181 | 16.19 | 16.199 | 0.1 | 1.66 +Comm | 25.886 | 26.974 | 30.838 | 29.0 | 2.76 +Output | 0.0011971 | 0.0012718 | 0.0017591 | 0.5 | 0.00 +Modify | 31.429 | 41.685 | 44.52 | 62.2 | 4.27 +Other | | 5.529 | | | 0.57 -Total # of neighbors = 414568 -Ave neighs/atom = 382.09 -Ave special neighs/atom = 2.00922 -Neighbor list builds = 4077 +Nlocal: 135.625 ave 145 max 130 min +Histogram: 1 2 1 0 1 2 0 0 0 1 +Nghost: 4405.50 ave 4448 max 4364 min +Histogram: 2 0 0 0 1 3 0 0 1 1 +Neighs: 1.25000 ave 10 max 0 min +Histogram: 7 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 10 +Ave neighs/atom = 0.0092165899 +Ave special neighs/atom = 2.0092166 +Neighbor list builds = 4085 Dangerous builds = 1 reset_timestep 0 @@ -252,7 +290,7 @@ variable dq2 equal 0.06*v_dlambda compute FEP all fep ${TK} pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_dlambda atom charge 1 v_dq1 atom charge 2 v_dq2 compute FEP all fep 300 pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_dlambda atom charge 1 v_dq1 atom charge 2 v_dq2 -fix FEP all ave/time 20 4000 100000 c_FEP[1] c_FEP[2] file fdti01.lmp +fix FEP all ave/time 20 4000 100000 c_FEP[1] c_FEP[2] file fdti01.fep dump TRAJ all custom 20000 dump.lammpstrj id mol type element x y z ix iy iz dump_modify TRAJ element C H O H @@ -260,2477 +298,2739 @@ dump_modify TRAJ element C H O H run 2000000 PPPM initialization ... extracting TIP4P info from pair style - G vector (1/distance) = 0.285792 + using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339) + G vector (1/distance) = 0.28622019 grid = 15 15 15 stencil order = 5 - estimated absolute RMS force accuracy = 0.0145065 - estimated relative force accuracy = 4.3686e-05 - using double precision FFTs - 3d grid and FFT values/proc = 2352 450 + estimated absolute RMS force accuracy = 0.014270494 + estimated relative force accuracy = 4.2975168e-05 + using double precision FFTW3 + 3d grid and FFT values/proc = 2744 512 FEP settings ... temperature = 300.000000 tail no lj/cut/tip4p/long/soft lambda 1-2 3-4 1-1 charge 2-2 charge -Memory usage per processor = 10.176 Mbytes +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12.25 + ghost atom cutoff = 12.25 + binsize = 6.125, bins = 4 4 4 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair lj/cut/coul/long, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (2) pair lj/cut/tip4p/long/soft, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) neighbor class addition, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +adapt lambda = 0 q1 = -0 q2 = 0 +Per MPI rank memory allocation (min/avg/max) = 12.26 | 12.27 | 12.28 Mbytes ---------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- -TotEng = -3354.1355 KinEng = 649.2122 Temp = 300.8249 -PotEng = -4003.3477 E_bond = 0.2130 E_angle = 0.4377 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.1083 -E_coul = 26981.9184 E_long = -31742.0251 Press = -175.0626 -Volume = 10926.2797 ----------------- Step 5000 ----- CPU = 26.3791 (sec) ---------------- -TotEng = -3274.4027 KinEng = 668.0055 Temp = 309.5331 -PotEng = -3942.4082 E_bond = 0.2844 E_angle = 0.3012 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.4877 -E_coul = 27004.3765 E_long = -31742.8580 Press = 1618.7730 -Volume = 10775.6010 ----------------- Step 10000 ----- CPU = 52.6430 (sec) ---------------- -TotEng = -3240.8742 KinEng = 672.2114 Temp = 311.4820 -PotEng = -3913.0856 E_bond = 0.1548 E_angle = 0.3503 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 675.3464 -E_coul = 27151.7319 E_long = -31740.6691 Press = -1264.0627 -Volume = 11085.2597 ----------------- Step 15000 ----- CPU = 78.7762 (sec) ---------------- -TotEng = -3269.0507 KinEng = 661.2487 Temp = 306.4023 -PotEng = -3930.2994 E_bond = 0.0474 E_angle = 0.2318 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.1470 -E_coul = 27109.8761 E_long = -31740.6018 Press = -589.6198 -Volume = 10890.8828 ----------------- Step 20000 ----- CPU = 104.7771 (sec) ---------------- -TotEng = -3222.5717 KinEng = 672.9085 Temp = 311.8050 -PotEng = -3895.4801 E_bond = 0.3174 E_angle = 0.1845 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.2911 -E_coul = 27094.2776 E_long = -31737.5508 Press = 335.1715 -Volume = 10986.8165 ----------------- Step 25000 ----- CPU = 132.3085 (sec) ---------------- -TotEng = -3288.1060 KinEng = 652.3942 Temp = 302.2994 -PotEng = -3940.5002 E_bond = 0.2038 E_angle = 0.2240 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.1389 -E_coul = 27086.3202 E_long = -31739.3871 Press = -435.9870 -Volume = 10964.6520 ----------------- Step 30000 ----- CPU = 160.0457 (sec) ---------------- -TotEng = -3241.7918 KinEng = 698.7373 Temp = 323.7733 -PotEng = -3940.5291 E_bond = 0.2844 E_angle = 0.2886 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 692.3509 -E_coul = 27107.0925 E_long = -31740.5454 Press = -1013.2339 -Volume = 11097.4919 ----------------- Step 35000 ----- CPU = 187.0387 (sec) ---------------- -TotEng = -3296.7032 KinEng = 666.7379 Temp = 308.9458 -PotEng = -3963.4411 E_bond = 0.0248 E_angle = 0.2104 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.4009 -E_coul = 27057.9453 E_long = -31739.0225 Press = -580.0299 -Volume = 10995.4736 ----------------- Step 40000 ----- CPU = 214.6419 (sec) ---------------- -TotEng = -3348.5316 KinEng = 640.1439 Temp = 296.6229 -PotEng = -3988.6754 E_bond = 0.0715 E_angle = 0.2610 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.7186 -E_coul = 27033.1753 E_long = -31738.9018 Press = -845.9824 -Volume = 10946.6787 ----------------- Step 45000 ----- CPU = 242.4794 (sec) ---------------- -TotEng = -3297.8085 KinEng = 642.0119 Temp = 297.4885 -PotEng = -3939.8204 E_bond = 0.1883 E_angle = 0.2044 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.8039 -E_coul = 27071.6818 E_long = -31738.6989 Press = -154.1167 -Volume = 10864.5016 ----------------- Step 50000 ----- CPU = 269.8871 (sec) ---------------- -TotEng = -3332.6602 KinEng = 629.4811 Temp = 291.6821 -PotEng = -3962.1412 E_bond = 0.1391 E_angle = 0.2588 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.1374 -E_coul = 27086.4748 E_long = -31737.1513 Press = -778.4922 -Volume = 10744.6729 ----------------- Step 55000 ----- CPU = 296.9572 (sec) ---------------- -TotEng = -3252.8526 KinEng = 679.1563 Temp = 314.7001 -PotEng = -3932.0089 E_bond = 0.1489 E_angle = 0.3303 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.3756 -E_coul = 27092.8194 E_long = -31740.6832 Press = -335.5218 -Volume = 10983.0605 ----------------- Step 60000 ----- CPU = 324.9859 (sec) ---------------- -TotEng = -3234.9298 KinEng = 650.7508 Temp = 301.5379 -PotEng = -3885.6806 E_bond = 0.0965 E_angle = 0.2378 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.8633 -E_coul = 27147.7618 E_long = -31739.6400 Press = -840.0283 -Volume = 11225.5169 ----------------- Step 65000 ----- CPU = 352.4849 (sec) ---------------- -TotEng = -3311.7666 KinEng = 635.5047 Temp = 294.4733 -PotEng = -3947.2712 E_bond = 0.2729 E_angle = 0.2357 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.7293 -E_coul = 27088.1233 E_long = -31739.6323 Press = -474.4893 -Volume = 10711.6775 ----------------- Step 70000 ----- CPU = 379.7260 (sec) ---------------- -TotEng = -3339.2783 KinEng = 650.3108 Temp = 301.3340 -PotEng = -3989.5891 E_bond = 0.1626 E_angle = 0.1972 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 811.5463 -E_coul = 26939.3993 E_long = -31740.8945 Press = 1023.0747 -Volume = 10968.1761 ----------------- Step 75000 ----- CPU = 407.2939 (sec) ---------------- -TotEng = -3298.9194 KinEng = 633.4817 Temp = 293.5359 -PotEng = -3932.4011 E_bond = 0.2073 E_angle = 0.2929 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.5025 -E_coul = 27018.3269 E_long = -31740.7308 Press = 1273.4652 -Volume = 10691.1454 ----------------- Step 80000 ----- CPU = 434.5326 (sec) ---------------- -TotEng = -3286.1381 KinEng = 655.9883 Temp = 303.9648 -PotEng = -3942.1265 E_bond = 0.0447 E_angle = 0.2622 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.6523 -E_coul = 27067.5956 E_long = -31739.6814 Press = 160.4889 -Volume = 10838.3147 ----------------- Step 85000 ----- CPU = 461.8819 (sec) ---------------- -TotEng = -3329.7933 KinEng = 645.9873 Temp = 299.3306 -PotEng = -3975.7807 E_bond = 0.0484 E_angle = 0.3360 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.6665 -E_coul = 26959.5011 E_long = -31741.3327 Press = 820.0367 -Volume = 10963.8154 ----------------- Step 90000 ----- CPU = 489.2181 (sec) ---------------- -TotEng = -3316.7842 KinEng = 643.2612 Temp = 298.0674 -PotEng = -3960.0454 E_bond = 0.1748 E_angle = 0.4388 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.9728 -E_coul = 27012.9560 E_long = -31739.5877 Press = 637.8442 -Volume = 10930.8451 ----------------- Step 95000 ----- CPU = 516.7583 (sec) ---------------- -TotEng = -3276.4085 KinEng = 726.5019 Temp = 336.6386 -PotEng = -4002.9105 E_bond = 0.2246 E_angle = 0.2361 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.1381 -E_coul = 26989.7459 E_long = -31741.2551 Press = -60.5749 -Volume = 10950.1879 +TotEng = -3269.1088 KinEng = 629.5241 Temp = 291.7021 +PotEng = -3898.6330 E_bond = 0.1581 E_angle = 0.2539 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.5508 +E_coul = 27175.4584 E_long = -31787.0541 Press = 153.5492 +Volume = 10749.1883 +---------------- Step 5000 ----- CPU = 45.7726 (sec) ---------------- +TotEng = -3311.1931 KinEng = 644.8315 Temp = 298.7950 +PotEng = -3956.0246 E_bond = 0.2764 E_angle = 0.3242 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.4661 +E_coul = 27072.4198 E_long = -31789.5112 Press = 804.0134 +Volume = 10670.8543 +---------------- Step 10000 ----- CPU = 89.9062 (sec) ---------------- +TotEng = -3290.7907 KinEng = 668.9444 Temp = 309.9682 +PotEng = -3959.7350 E_bond = 0.1450 E_angle = 0.2545 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.3002 +E_coul = 27088.1129 E_long = -31784.5476 Press = -361.7264 +Volume = 11020.1628 +---------------- Step 15000 ----- CPU = 134.9978 (sec) ---------------- +TotEng = -3323.4152 KinEng = 639.5807 Temp = 296.3620 +PotEng = -3962.9959 E_bond = 0.1591 E_angle = 0.3144 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.6105 +E_coul = 27079.8390 E_long = -31786.9188 Press = -438.7793 +Volume = 11074.3496 +---------------- Step 20000 ----- CPU = 187.4221 (sec) ---------------- +TotEng = -3256.6696 KinEng = 637.6601 Temp = 295.4720 +PotEng = -3894.3297 E_bond = 0.1232 E_angle = 0.2282 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.3132 +E_coul = 27136.7256 E_long = -31786.7198 Press = 1022.5890 +Volume = 10823.1462 +---------------- Step 25000 ----- CPU = 245.0987 (sec) ---------------- +TotEng = -3238.1622 KinEng = 672.5131 Temp = 311.6218 +PotEng = -3910.6753 E_bond = 0.1998 E_angle = 0.3311 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.6647 +E_coul = 27175.2224 E_long = -31789.0932 Press = -543.2640 +Volume = 11104.6881 +---------------- Step 30000 ----- CPU = 299.8409 (sec) ---------------- +TotEng = -3285.7696 KinEng = 659.1446 Temp = 305.4273 +PotEng = -3944.9142 E_bond = 0.2193 E_angle = 0.2361 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.8814 +E_coul = 27115.4514 E_long = -31787.7025 Press = -674.5964 +Volume = 10991.3060 +---------------- Step 35000 ----- CPU = 353.3373 (sec) ---------------- +TotEng = -3281.1523 KinEng = 655.3221 Temp = 303.6560 +PotEng = -3936.4744 E_bond = 0.1252 E_angle = 0.2405 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.9816 +E_coul = 27097.9082 E_long = -31785.7299 Press = 444.4941 +Volume = 10833.9320 +---------------- Step 40000 ----- CPU = 404.4781 (sec) ---------------- +TotEng = -3284.6512 KinEng = 636.9466 Temp = 295.1414 +PotEng = -3921.5978 E_bond = 0.2158 E_angle = 0.2468 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.6571 +E_coul = 27130.7060 E_long = -31783.4234 Press = -323.7591 +Volume = 11025.2864 +---------------- Step 45000 ----- CPU = 454.1619 (sec) ---------------- +TotEng = -3301.1173 KinEng = 663.5572 Temp = 307.4720 +PotEng = -3964.6745 E_bond = 0.1435 E_angle = 0.2426 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.7842 +E_coul = 27062.2682 E_long = -31788.1130 Press = -34.8195 +Volume = 11103.4280 +---------------- Step 50000 ----- CPU = 509.3009 (sec) ---------------- +TotEng = -3286.6214 KinEng = 660.4881 Temp = 306.0498 +PotEng = -3947.1095 E_bond = 0.2733 E_angle = 0.2382 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.5914 +E_coul = 27043.2775 E_long = -31786.4898 Press = 1061.0674 +Volume = 10905.9819 +---------------- Step 55000 ----- CPU = 564.5817 (sec) ---------------- +TotEng = -3287.8107 KinEng = 626.3881 Temp = 290.2489 +PotEng = -3914.1988 E_bond = 0.1321 E_angle = 0.2161 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.2395 +E_coul = 27095.9087 E_long = -31782.6951 Press = 1114.7451 +Volume = 10747.7816 +---------------- Step 60000 ----- CPU = 612.4682 (sec) ---------------- +TotEng = -3268.9305 KinEng = 663.5219 Temp = 307.4556 +PotEng = -3932.4524 E_bond = 0.0387 E_angle = 0.2243 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.8278 +E_coul = 27088.2340 E_long = -31787.7772 Press = 736.5773 +Volume = 10960.7407 +---------------- Step 65000 ----- CPU = 660.2323 (sec) ---------------- +TotEng = -3239.3920 KinEng = 628.3413 Temp = 291.1540 +PotEng = -3867.7333 E_bond = 0.2140 E_angle = 0.3218 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.4882 +E_coul = 27159.5616 E_long = -31786.3189 Press = 858.9561 +Volume = 10995.1831 +---------------- Step 70000 ----- CPU = 709.1637 (sec) ---------------- +TotEng = -3245.0908 KinEng = 659.3803 Temp = 305.5365 +PotEng = -3904.4710 E_bond = 0.2191 E_angle = 0.2168 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.4613 +E_coul = 27155.2325 E_long = -31787.6007 Press = -106.5261 +Volume = 11116.8994 +---------------- Step 75000 ----- CPU = 755.9455 (sec) ---------------- +TotEng = -3293.5141 KinEng = 648.2340 Temp = 300.3717 +PotEng = -3941.7481 E_bond = 0.3648 E_angle = 0.2095 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.7454 +E_coul = 27123.6265 E_long = -31784.6943 Press = -437.4736 +Volume = 10942.2560 +---------------- Step 80000 ----- CPU = 804.4914 (sec) ---------------- +TotEng = -3316.7214 KinEng = 631.9480 Temp = 292.8252 +PotEng = -3948.6694 E_bond = 0.0609 E_angle = 0.2456 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 674.2018 +E_coul = 27165.3947 E_long = -31788.5725 Press = -1740.3063 +Volume = 11133.4331 +---------------- Step 85000 ----- CPU = 860.0639 (sec) ---------------- +TotEng = -3316.5300 KinEng = 641.9316 Temp = 297.4513 +PotEng = -3958.4616 E_bond = 0.1684 E_angle = 0.1970 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.1048 +E_coul = 27092.9573 E_long = -31785.8892 Press = -445.3447 +Volume = 11025.6630 +---------------- Step 90000 ----- CPU = 916.6322 (sec) ---------------- +TotEng = -3288.5196 KinEng = 618.8581 Temp = 286.7598 +PotEng = -3907.3778 E_bond = 0.1085 E_angle = 0.2664 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.3980 +E_coul = 27149.2718 E_long = -31785.4225 Press = -76.9663 +Volume = 10942.7719 +---------------- Step 95000 ----- CPU = 973.6050 (sec) ---------------- +TotEng = -3257.4732 KinEng = 668.8912 Temp = 309.9435 +PotEng = -3926.3643 E_bond = 0.1600 E_angle = 0.2873 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.4822 +E_coul = 27163.1894 E_long = -31786.4833 Press = -915.2476 +Volume = 11058.2589 adapt lambda = 0.05 q1 = -0.012 q2 = 0.003 ----------------- Step 100000 ----- CPU = 544.2694 (sec) ---------------- -TotEng = -3232.0647 KinEng = 674.6984 Temp = 312.6345 -PotEng = -3906.7631 E_bond = 0.1183 E_angle = 0.4053 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.1289 -E_coul = 27124.2335 E_long = -31740.6491 Press = -418.6039 -Volume = 11077.1292 ----------------- Step 105000 ----- CPU = 570.2307 (sec) ---------------- -TotEng = -3271.0465 KinEng = 685.9773 Temp = 317.8607 -PotEng = -3957.0239 E_bond = 0.1107 E_angle = 0.2906 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.1334 -E_coul = 27058.7135 E_long = -31742.2720 Press = 372.6259 -Volume = 10603.2133 ----------------- Step 110000 ----- CPU = 596.4686 (sec) ---------------- -TotEng = -3257.7451 KinEng = 677.4050 Temp = 313.8886 -PotEng = -3935.1501 E_bond = 0.1187 E_angle = 0.4192 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.6469 -E_coul = 27107.1266 E_long = -31740.4615 Press = -1218.7222 -Volume = 11024.4653 ----------------- Step 115000 ----- CPU = 622.9122 (sec) ---------------- -TotEng = -3288.1356 KinEng = 669.6165 Temp = 310.2797 -PotEng = -3957.7522 E_bond = 0.2138 E_angle = 0.4000 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.7579 -E_coul = 27028.1736 E_long = -31741.2975 Press = 235.3398 -Volume = 11010.6784 ----------------- Step 120000 ----- CPU = 649.4067 (sec) ---------------- -TotEng = -3258.9732 KinEng = 660.2068 Temp = 305.9195 -PotEng = -3919.1800 E_bond = 0.1062 E_angle = 0.3601 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.5112 -E_coul = 27074.3584 E_long = -31737.5159 Press = 480.5022 -Volume = 10889.5093 ----------------- Step 125000 ----- CPU = 677.3623 (sec) ---------------- -TotEng = -3262.3583 KinEng = 630.4687 Temp = 292.1397 -PotEng = -3892.8270 E_bond = 0.0608 E_angle = 0.3174 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.5858 -E_coul = 27117.0328 E_long = -31740.8239 Press = 510.3724 -Volume = 10733.5975 ----------------- Step 130000 ----- CPU = 704.9231 (sec) ---------------- -TotEng = -3340.3648 KinEng = 676.5854 Temp = 313.5088 -PotEng = -4016.9501 E_bond = 0.1012 E_angle = 0.4369 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.9238 -E_coul = 26984.2239 E_long = -31738.6359 Press = -208.1264 -Volume = 10713.1285 ----------------- Step 135000 ----- CPU = 732.3628 (sec) ---------------- -TotEng = -3278.1990 KinEng = 658.0909 Temp = 304.9391 -PotEng = -3936.2899 E_bond = 0.0994 E_angle = 0.2636 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.9063 -E_coul = 27064.0632 E_long = -31740.6224 Press = 355.0999 -Volume = 10827.9290 ----------------- Step 140000 ----- CPU = 760.3243 (sec) ---------------- -TotEng = -3327.5736 KinEng = 614.6640 Temp = 284.8163 -PotEng = -3942.2376 E_bond = 0.2048 E_angle = 0.2663 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.5283 -E_coul = 27070.5603 E_long = -31738.7974 Press = -143.3064 -Volume = 10945.5970 ----------------- Step 145000 ----- CPU = 787.8201 (sec) ---------------- -TotEng = -3316.3154 KinEng = 641.7423 Temp = 297.3636 -PotEng = -3958.0577 E_bond = 0.1033 E_angle = 0.2776 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.6203 -E_coul = 27022.1930 E_long = -31741.2518 Press = 660.9285 -Volume = 10793.1705 ----------------- Step 150000 ----- CPU = 815.4156 (sec) ---------------- -TotEng = -3221.0827 KinEng = 669.6278 Temp = 310.2849 -PotEng = -3890.7105 E_bond = 0.1552 E_angle = 0.3669 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.0006 -E_coul = 27120.4012 E_long = -31738.6344 Press = 506.9948 -Volume = 10748.6804 ----------------- Step 155000 ----- CPU = 843.5272 (sec) ---------------- -TotEng = -3269.2863 KinEng = 643.3179 Temp = 298.0937 -PotEng = -3912.6042 E_bond = 0.0647 E_angle = 0.2916 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.6693 -E_coul = 27120.2866 E_long = -31740.9163 Press = -521.4009 -Volume = 11035.0934 ----------------- Step 160000 ----- CPU = 871.1079 (sec) ---------------- -TotEng = -3350.5393 KinEng = 619.7820 Temp = 287.1879 -PotEng = -3970.3213 E_bond = 0.2014 E_angle = 0.3665 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.1771 -E_coul = 26978.7248 E_long = -31740.7910 Press = 810.1786 -Volume = 10914.7769 ----------------- Step 165000 ----- CPU = 898.7544 (sec) ---------------- -TotEng = -3291.1925 KinEng = 646.3535 Temp = 299.5003 -PotEng = -3937.5459 E_bond = 0.0992 E_angle = 0.3285 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.4870 -E_coul = 27076.9629 E_long = -31739.4234 Press = -274.0108 -Volume = 11033.3167 ----------------- Step 170000 ----- CPU = 926.9214 (sec) ---------------- -TotEng = -3288.5245 KinEng = 661.6218 Temp = 306.5752 -PotEng = -3950.1463 E_bond = 0.1839 E_angle = 0.2734 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.8217 -E_coul = 27073.8429 E_long = -31739.2683 Press = -738.2523 -Volume = 11062.8618 ----------------- Step 175000 ----- CPU = 954.2292 (sec) ---------------- -TotEng = -3259.9029 KinEng = 650.7282 Temp = 301.5274 -PotEng = -3910.6310 E_bond = 0.0261 E_angle = 0.2969 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.0810 -E_coul = 27126.6395 E_long = -31741.6745 Press = -527.1596 -Volume = 10917.9530 ----------------- Step 180000 ----- CPU = 981.8102 (sec) ---------------- -TotEng = -3271.5032 KinEng = 651.0992 Temp = 301.6993 -PotEng = -3922.6024 E_bond = 0.0868 E_angle = 0.4716 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.7380 -E_coul = 27059.0693 E_long = -31737.9680 Press = 710.2359 -Volume = 10897.7368 ----------------- Step 185000 ----- CPU = 1009.3501 (sec) ---------------- -TotEng = -3291.5730 KinEng = 657.0854 Temp = 304.4731 -PotEng = -3948.6583 E_bond = 0.1198 E_angle = 0.3491 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.9531 -E_coul = 27038.2201 E_long = -31741.3005 Press = 316.7792 -Volume = 10924.0849 ----------------- Step 190000 ----- CPU = 1036.4516 (sec) ---------------- -TotEng = -3295.0438 KinEng = 686.9260 Temp = 318.3003 -PotEng = -3981.9697 E_bond = 0.0848 E_angle = 0.4055 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.0901 -E_coul = 27005.7735 E_long = -31742.3237 Press = 227.2155 -Volume = 10982.8467 ----------------- Step 195000 ----- CPU = 1064.0185 (sec) ---------------- -TotEng = -3358.0564 KinEng = 657.4345 Temp = 304.6349 -PotEng = -4015.4909 E_bond = 0.1803 E_angle = 0.4141 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.4799 -E_coul = 26946.2251 E_long = -31744.7903 Press = 470.8228 -Volume = 10725.2612 +---------------- Step 100000 ----- CPU = 1028.3128 (sec) ---------------- +TotEng = -3332.0069 KinEng = 629.4685 Temp = 291.6763 +PotEng = -3961.4754 E_bond = 0.2137 E_angle = 0.2890 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.0400 +E_coul = 27143.4296 E_long = -31787.4477 Press = -1725.2981 +Volume = 11323.7193 +---------------- Step 105000 ----- CPU = 1079.6945 (sec) ---------------- +TotEng = -3197.1497 KinEng = 667.4324 Temp = 309.2676 +PotEng = -3864.5822 E_bond = 0.1213 E_angle = 0.2374 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.2652 +E_coul = 27225.9318 E_long = -31784.1378 Press = -219.6181 +Volume = 10925.8629 +---------------- Step 110000 ----- CPU = 1131.1030 (sec) ---------------- +TotEng = -3349.9293 KinEng = 643.8977 Temp = 298.3624 +PotEng = -3993.8271 E_bond = 0.1509 E_angle = 0.3383 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.3228 +E_coul = 27039.6075 E_long = -31788.2465 Press = 11.9189 +Volume = 10867.9023 +---------------- Step 115000 ----- CPU = 1182.6828 (sec) ---------------- +TotEng = -3317.5082 KinEng = 654.4623 Temp = 303.2577 +PotEng = -3971.9705 E_bond = 0.1603 E_angle = 0.2169 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.7166 +E_coul = 27026.9256 E_long = -31788.9898 Press = 368.1944 +Volume = 11196.1520 +---------------- Step 120000 ----- CPU = 1232.8382 (sec) ---------------- +TotEng = -3251.4023 KinEng = 664.3922 Temp = 307.8589 +PotEng = -3915.7945 E_bond = 0.1258 E_angle = 0.3686 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.8275 +E_coul = 27144.8854 E_long = -31786.0018 Press = -127.0011 +Volume = 11059.5827 +---------------- Step 125000 ----- CPU = 1287.8948 (sec) ---------------- +TotEng = -3318.0351 KinEng = 627.9325 Temp = 290.9646 +PotEng = -3945.9677 E_bond = 0.1347 E_angle = 0.3699 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.9501 +E_coul = 27152.9380 E_long = -31788.3604 Press = -1186.8081 +Volume = 11034.5262 +---------------- Step 130000 ----- CPU = 1342.8383 (sec) ---------------- +TotEng = -3250.2250 KinEng = 667.7822 Temp = 309.4297 +PotEng = -3918.0072 E_bond = 0.2314 E_angle = 0.2713 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.3692 +E_coul = 27143.3063 E_long = -31784.1855 Press = -300.8016 +Volume = 11178.0315 +---------------- Step 135000 ----- CPU = 1398.9047 (sec) ---------------- +TotEng = -3263.6712 KinEng = 647.7476 Temp = 300.1463 +PotEng = -3911.4188 E_bond = 0.1018 E_angle = 0.3065 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 685.7727 +E_coul = 27188.2701 E_long = -31785.8699 Press = -907.8001 +Volume = 11034.7107 +---------------- Step 140000 ----- CPU = 1454.4272 (sec) ---------------- +TotEng = -3302.9281 KinEng = 666.4688 Temp = 308.8211 +PotEng = -3969.3969 E_bond = 0.1445 E_angle = 0.4720 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.5814 +E_coul = 27074.8679 E_long = -31785.4627 Press = -484.5843 +Volume = 10968.1473 +---------------- Step 145000 ----- CPU = 1509.6822 (sec) ---------------- +TotEng = -3377.2108 KinEng = 612.1676 Temp = 283.6596 +PotEng = -3989.3784 E_bond = 0.1109 E_angle = 0.5086 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.8224 +E_coul = 27053.8046 E_long = -31787.6248 Press = -302.3320 +Volume = 10873.1152 +---------------- Step 150000 ----- CPU = 1561.4837 (sec) ---------------- +TotEng = -3336.4059 KinEng = 612.2799 Temp = 283.7116 +PotEng = -3948.6858 E_bond = 0.1487 E_angle = 0.3181 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.8782 +E_coul = 27110.8880 E_long = -31787.9189 Press = -343.8422 +Volume = 10905.2056 +---------------- Step 155000 ----- CPU = 1616.4909 (sec) ---------------- +TotEng = -3335.0450 KinEng = 659.6796 Temp = 305.6752 +PotEng = -3994.7246 E_bond = 0.1291 E_angle = 0.3016 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 809.5093 +E_coul = 26982.3446 E_long = -31787.0091 Press = 1316.6232 +Volume = 10724.6972 +---------------- Step 160000 ----- CPU = 1673.5537 (sec) ---------------- +TotEng = -3269.3194 KinEng = 631.3717 Temp = 292.5582 +PotEng = -3900.6911 E_bond = 0.0735 E_angle = 0.3417 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.6414 +E_coul = 27174.4332 E_long = -31787.1810 Press = -616.9903 +Volume = 11203.6664 +---------------- Step 165000 ----- CPU = 1729.3290 (sec) ---------------- +TotEng = -3324.9295 KinEng = 611.0613 Temp = 283.1469 +PotEng = -3935.9907 E_bond = 0.0719 E_angle = 0.4502 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.3153 +E_coul = 27105.3052 E_long = -31786.1334 Press = 144.7806 +Volume = 11078.4581 +---------------- Step 170000 ----- CPU = 1775.7810 (sec) ---------------- +TotEng = -3257.6192 KinEng = 638.5346 Temp = 295.8773 +PotEng = -3896.1538 E_bond = 0.1240 E_angle = 0.3424 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.2031 +E_coul = 27184.7002 E_long = -31787.5236 Press = -247.1184 +Volume = 10945.0476 +---------------- Step 175000 ----- CPU = 1825.3862 (sec) ---------------- +TotEng = -3284.3963 KinEng = 664.7227 Temp = 308.0120 +PotEng = -3949.1189 E_bond = 0.1145 E_angle = 0.4642 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.3383 +E_coul = 27096.3309 E_long = -31788.3670 Press = 315.6197 +Volume = 10868.1092 +---------------- Step 180000 ----- CPU = 1878.9262 (sec) ---------------- +TotEng = -3357.3858 KinEng = 618.5505 Temp = 286.6172 +PotEng = -3975.9363 E_bond = 0.0916 E_angle = 0.4066 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.4365 +E_coul = 27067.3271 E_long = -31787.1982 Press = -254.1731 +Volume = 10866.8427 +---------------- Step 185000 ----- CPU = 1934.5393 (sec) ---------------- +TotEng = -3311.1597 KinEng = 652.5528 Temp = 302.3729 +PotEng = -3963.7126 E_bond = 0.0329 E_angle = 0.5279 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.2154 +E_coul = 27125.5347 E_long = -31788.0234 Press = -782.5608 +Volume = 10804.8067 +---------------- Step 190000 ----- CPU = 1990.3626 (sec) ---------------- +TotEng = -3344.1286 KinEng = 619.4900 Temp = 287.0525 +PotEng = -3963.6186 E_bond = 0.1329 E_angle = 0.3022 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.4556 +E_coul = 27056.3374 E_long = -31787.8468 Press = 435.0919 +Volume = 10943.8237 +---------------- Step 195000 ----- CPU = 2044.9152 (sec) ---------------- +TotEng = -3227.0095 KinEng = 655.8459 Temp = 303.8988 +PotEng = -3882.8554 E_bond = 0.2526 E_angle = 0.2322 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 675.4469 +E_coul = 27227.4274 E_long = -31786.2145 Press = -771.3441 +Volume = 10998.1299 adapt lambda = 0.1 q1 = -0.024 q2 = 0.006 ----------------- Step 200000 ----- CPU = 1091.7280 (sec) ---------------- -TotEng = -3259.8078 KinEng = 671.1486 Temp = 310.9896 -PotEng = -3930.9563 E_bond = 0.1388 E_angle = 0.2966 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.2348 -E_coul = 27050.5360 E_long = -31741.1626 Press = 469.5988 -Volume = 10872.4819 ----------------- Step 205000 ----- CPU = 1117.3343 (sec) ---------------- -TotEng = -3243.1723 KinEng = 638.3577 Temp = 295.7953 -PotEng = -3881.5300 E_bond = 0.2700 E_angle = 0.2726 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.6232 -E_coul = 27113.7001 E_long = -31736.3959 Press = 794.9127 -Volume = 11008.1431 ----------------- Step 210000 ----- CPU = 1143.9131 (sec) ---------------- -TotEng = -3329.5946 KinEng = 633.3521 Temp = 293.4758 -PotEng = -3962.9466 E_bond = 0.0481 E_angle = 0.3438 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.4640 -E_coul = 27032.2782 E_long = -31740.0807 Press = 4.2988 -Volume = 10739.8364 ----------------- Step 215000 ----- CPU = 1169.9844 (sec) ---------------- -TotEng = -3337.1625 KinEng = 607.2867 Temp = 281.3979 -PotEng = -3944.4492 E_bond = 0.1903 E_angle = 0.3128 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.8473 -E_coul = 27055.8530 E_long = -31738.6525 Press = -394.6548 -Volume = 10993.8313 ----------------- Step 220000 ----- CPU = 1196.2819 (sec) ---------------- -TotEng = -3209.5853 KinEng = 682.3633 Temp = 316.1861 -PotEng = -3891.9486 E_bond = 0.2832 E_angle = 0.3205 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.9607 -E_coul = 27123.2097 E_long = -31739.7228 Press = -22.2628 -Volume = 11102.3507 ----------------- Step 225000 ----- CPU = 1224.5388 (sec) ---------------- -TotEng = -3322.7594 KinEng = 625.1802 Temp = 289.6892 -PotEng = -3947.9396 E_bond = 0.1025 E_angle = 0.2564 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.5009 -E_coul = 27082.2636 E_long = -31740.0630 Press = -765.9517 -Volume = 10884.0273 ----------------- Step 230000 ----- CPU = 1252.4078 (sec) ---------------- -TotEng = -3322.9409 KinEng = 639.7420 Temp = 296.4367 -PotEng = -3962.6829 E_bond = 0.0452 E_angle = 0.2021 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.1518 -E_coul = 27032.2382 E_long = -31740.3202 Press = 163.1334 -Volume = 10798.7402 ----------------- Step 235000 ----- CPU = 1279.5479 (sec) ---------------- -TotEng = -3321.0249 KinEng = 625.8561 Temp = 290.0024 -PotEng = -3946.8810 E_bond = 0.1427 E_angle = 0.3780 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 808.2083 -E_coul = 26984.0555 E_long = -31739.6656 Press = 1818.7719 -Volume = 10666.8589 ----------------- Step 240000 ----- CPU = 1306.9785 (sec) ---------------- -TotEng = -3265.7813 KinEng = 668.0412 Temp = 309.5497 -PotEng = -3933.8225 E_bond = 0.0348 E_angle = 0.2148 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.0224 -E_coul = 27107.0247 E_long = -31739.1192 Press = -848.6245 -Volume = 11094.4949 ----------------- Step 245000 ----- CPU = 1333.9870 (sec) ---------------- -TotEng = -3282.6345 KinEng = 670.7078 Temp = 310.7853 -PotEng = -3953.3423 E_bond = 0.1940 E_angle = 0.2369 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.1046 -E_coul = 27044.8698 E_long = -31740.7475 Press = -317.3824 -Volume = 11326.6787 ----------------- Step 250000 ----- CPU = 1360.9628 (sec) ---------------- -TotEng = -3316.1093 KinEng = 657.5416 Temp = 304.6845 -PotEng = -3973.6509 E_bond = 0.2556 E_angle = 0.3935 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.7909 -E_coul = 26968.5269 E_long = -31740.6179 Press = 802.2799 -Volume = 10957.9765 ----------------- Step 255000 ----- CPU = 1388.6379 (sec) ---------------- -TotEng = -3281.7676 KinEng = 650.1381 Temp = 301.2540 -PotEng = -3931.9057 E_bond = 0.0493 E_angle = 0.3249 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.8295 -E_coul = 27083.0156 E_long = -31737.1250 Press = -214.8820 -Volume = 10835.9841 ----------------- Step 260000 ----- CPU = 1416.0983 (sec) ---------------- -TotEng = -3365.1211 KinEng = 645.3931 Temp = 299.0552 -PotEng = -4010.5142 E_bond = 0.1040 E_angle = 0.2522 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.4379 -E_coul = 26956.4772 E_long = -31741.7854 Press = 480.1212 -Volume = 10793.0260 ----------------- Step 265000 ----- CPU = 1443.3589 (sec) ---------------- -TotEng = -3309.8989 KinEng = 642.7390 Temp = 297.8254 -PotEng = -3952.6379 E_bond = 0.0508 E_angle = 0.3651 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.9661 -E_coul = 27019.8943 E_long = -31740.9143 Press = 528.2783 -Volume = 10919.3245 ----------------- Step 270000 ----- CPU = 1471.0929 (sec) ---------------- -TotEng = -3319.9717 KinEng = 642.9644 Temp = 297.9299 -PotEng = -3962.9361 E_bond = 0.1407 E_angle = 0.3790 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.5787 -E_coul = 27057.7499 E_long = -31742.7843 Press = -273.3351 -Volume = 10706.3206 ----------------- Step 275000 ----- CPU = 1498.3800 (sec) ---------------- -TotEng = -3285.7709 KinEng = 643.6188 Temp = 298.2331 -PotEng = -3929.3897 E_bond = 0.1521 E_angle = 0.1905 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.9129 -E_coul = 27085.2585 E_long = -31737.9037 Press = -384.4737 -Volume = 11115.2541 ----------------- Step 280000 ----- CPU = 1527.3275 (sec) ---------------- -TotEng = -3320.9437 KinEng = 630.9156 Temp = 292.3468 -PotEng = -3951.8593 E_bond = 0.1274 E_angle = 0.2147 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.8672 -E_coul = 27074.7043 E_long = -31741.7729 Press = -586.5015 -Volume = 10992.3849 ----------------- Step 285000 ----- CPU = 1555.5288 (sec) ---------------- -TotEng = -3350.4514 KinEng = 628.4556 Temp = 291.2069 -PotEng = -3978.9070 E_bond = 0.2041 E_angle = 0.3220 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.3939 -E_coul = 27020.0731 E_long = -31739.9001 Press = -184.4614 -Volume = 10849.9147 ----------------- Step 290000 ----- CPU = 1583.0711 (sec) ---------------- -TotEng = -3324.7675 KinEng = 641.7161 Temp = 297.3515 -PotEng = -3966.4837 E_bond = 0.1008 E_angle = 0.4234 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.6110 -E_coul = 27063.5042 E_long = -31742.1230 Press = -592.8497 -Volume = 10842.4372 ----------------- Step 295000 ----- CPU = 1610.4535 (sec) ---------------- -TotEng = -3343.6718 KinEng = 636.2258 Temp = 294.8074 -PotEng = -3979.8976 E_bond = 0.0771 E_angle = 0.2271 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.3694 -E_coul = 27024.4263 E_long = -31739.9975 Press = -406.2132 -Volume = 10974.6736 +---------------- Step 200000 ----- CPU = 2100.6049 (sec) ---------------- +TotEng = -3293.9649 KinEng = 661.7767 Temp = 306.6469 +PotEng = -3955.7416 E_bond = 0.1846 E_angle = 0.3769 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 681.9871 +E_coul = 27148.1121 E_long = -31786.4024 Press = -987.9756 +Volume = 10898.2942 +---------------- Step 205000 ----- CPU = 2152.3835 (sec) ---------------- +TotEng = -3278.5795 KinEng = 658.8195 Temp = 305.2766 +PotEng = -3937.3990 E_bond = 0.0656 E_angle = 0.3437 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.8504 +E_coul = 27089.7601 E_long = -31787.4188 Press = 856.5469 +Volume = 10770.6767 +---------------- Step 210000 ----- CPU = 2204.4480 (sec) ---------------- +TotEng = -3287.7191 KinEng = 642.0682 Temp = 297.5146 +PotEng = -3929.7874 E_bond = 0.2284 E_angle = 0.3974 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.1790 +E_coul = 27085.4228 E_long = -31788.0150 Press = 672.0378 +Volume = 10973.4025 +---------------- Step 215000 ----- CPU = 2255.0855 (sec) ---------------- +TotEng = -3298.0412 KinEng = 671.6057 Temp = 311.2014 +PotEng = -3969.6469 E_bond = 0.1229 E_angle = 0.2084 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.3569 +E_coul = 27097.7752 E_long = -31790.1103 Press = -533.2269 +Volume = 10977.1567 +---------------- Step 220000 ----- CPU = 2306.0882 (sec) ---------------- +TotEng = -3285.1191 KinEng = 664.5622 Temp = 307.9376 +PotEng = -3949.6812 E_bond = 0.0943 E_angle = 0.3765 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.2111 +E_coul = 27065.1937 E_long = -31788.5568 Press = 409.3673 +Volume = 11077.8862 +---------------- Step 225000 ----- CPU = 2360.7351 (sec) ---------------- +TotEng = -3320.4321 KinEng = 654.9474 Temp = 303.4824 +PotEng = -3975.3795 E_bond = 0.2908 E_angle = 0.3985 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.1011 +E_coul = 27061.2125 E_long = -31786.3824 Press = -226.6177 +Volume = 10925.5319 +---------------- Step 230000 ----- CPU = 2415.2328 (sec) ---------------- +TotEng = -3293.5693 KinEng = 621.8614 Temp = 288.1514 +PotEng = -3915.4307 E_bond = 0.2306 E_angle = 0.4108 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.9077 +E_coul = 27136.9462 E_long = -31787.9260 Press = 239.6075 +Volume = 10942.2908 +---------------- Step 235000 ----- CPU = 2471.0247 (sec) ---------------- +TotEng = -3310.9096 KinEng = 653.8833 Temp = 302.9894 +PotEng = -3964.7929 E_bond = 0.0503 E_angle = 0.4233 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 692.2305 +E_coul = 27128.8616 E_long = -31786.3585 Press = -1189.1357 +Volume = 11049.1453 +---------------- Step 240000 ----- CPU = 2525.4573 (sec) ---------------- +TotEng = -3261.6880 KinEng = 623.7421 Temp = 289.0229 +PotEng = -3885.4301 E_bond = 0.2906 E_angle = 0.2601 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.7703 +E_coul = 27198.9125 E_long = -31789.6636 Press = -324.5413 +Volume = 10984.9337 +---------------- Step 245000 ----- CPU = 2580.4983 (sec) ---------------- +TotEng = -3313.1073 KinEng = 652.8379 Temp = 302.5049 +PotEng = -3965.9451 E_bond = 0.2225 E_angle = 0.2517 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.9677 +E_coul = 27068.4085 E_long = -31789.7956 Press = 40.0443 +Volume = 10943.6577 +---------------- Step 250000 ----- CPU = 2635.8948 (sec) ---------------- +TotEng = -3298.3930 KinEng = 641.8840 Temp = 297.4293 +PotEng = -3940.2770 E_bond = 0.2166 E_angle = 0.4466 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.4978 +E_coul = 27071.3394 E_long = -31787.7774 Press = 950.2180 +Volume = 10843.9917 +---------------- Step 255000 ----- CPU = 2691.8940 (sec) ---------------- +TotEng = -3228.4629 KinEng = 662.2552 Temp = 306.8686 +PotEng = -3890.7181 E_bond = 0.0536 E_angle = 0.3964 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.2179 +E_coul = 27204.1738 E_long = -31784.5599 Press = -155.4188 +Volume = 10767.7789 +---------------- Step 260000 ----- CPU = 2748.0259 (sec) ---------------- +TotEng = -3273.2818 KinEng = 678.2893 Temp = 314.2983 +PotEng = -3951.5711 E_bond = 0.1372 E_angle = 0.5335 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.0341 +E_coul = 27089.9291 E_long = -31786.2050 Press = -163.7115 +Volume = 11054.3120 +---------------- Step 265000 ----- CPU = 2803.6933 (sec) ---------------- +TotEng = -3368.5845 KinEng = 597.8951 Temp = 277.0462 +PotEng = -3966.4797 E_bond = 0.1723 E_angle = 0.2869 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 807.9709 +E_coul = 27012.3249 E_long = -31787.2346 Press = 806.9489 +Volume = 10939.2628 +---------------- Step 270000 ----- CPU = 2859.7736 (sec) ---------------- +TotEng = -3293.9172 KinEng = 672.0703 Temp = 311.4167 +PotEng = -3965.9875 E_bond = 0.1174 E_angle = 0.4745 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.1109 +E_coul = 27059.4374 E_long = -31787.1278 Press = -90.0438 +Volume = 11121.5998 +---------------- Step 275000 ----- CPU = 2916.3809 (sec) ---------------- +TotEng = -3244.9924 KinEng = 651.3885 Temp = 301.8333 +PotEng = -3896.3808 E_bond = 0.1627 E_angle = 0.4489 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.0749 +E_coul = 27147.0446 E_long = -31786.1119 Press = 166.7810 +Volume = 11100.0277 +---------------- Step 280000 ----- CPU = 2973.3612 (sec) ---------------- +TotEng = -3241.4097 KinEng = 671.4902 Temp = 311.1478 +PotEng = -3912.8999 E_bond = 0.1203 E_angle = 0.5654 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.9846 +E_coul = 27177.6589 E_long = -31786.2292 Press = -882.1630 +Volume = 11186.6783 +---------------- Step 285000 ----- CPU = 3029.6261 (sec) ---------------- +TotEng = -3314.5510 KinEng = 659.6064 Temp = 305.6413 +PotEng = -3974.1574 E_bond = 0.1511 E_angle = 0.3198 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.3815 +E_coul = 27090.7327 E_long = -31787.7426 Press = -402.7173 +Volume = 10909.9835 +---------------- Step 290000 ----- CPU = 3085.8990 (sec) ---------------- +TotEng = -3263.2929 KinEng = 650.9084 Temp = 301.6109 +PotEng = -3914.2013 E_bond = 0.0599 E_angle = 0.3040 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.7182 +E_coul = 27127.4976 E_long = -31787.7810 Press = 424.0390 +Volume = 10908.0951 +---------------- Step 295000 ----- CPU = 3142.2247 (sec) ---------------- +TotEng = -3321.0604 KinEng = 617.4654 Temp = 286.1144 +PotEng = -3938.5258 E_bond = 0.1016 E_angle = 0.5806 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.2761 +E_coul = 27159.3959 E_long = -31788.8800 Press = -1226.3434 +Volume = 11145.3386 adapt lambda = 0.15 q1 = -0.036 q2 = 0.009 ----------------- Step 300000 ----- CPU = 1638.3840 (sec) ---------------- -TotEng = -3346.4172 KinEng = 604.2284 Temp = 279.9808 -PotEng = -3950.6455 E_bond = 0.2265 E_angle = 0.3702 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.0266 -E_coul = 27078.2249 E_long = -31740.4938 Press = -857.7605 -Volume = 11117.5459 ----------------- Step 305000 ----- CPU = 1663.9807 (sec) ---------------- -TotEng = -3306.6144 KinEng = 683.8854 Temp = 316.8914 -PotEng = -3990.4999 E_bond = 0.1650 E_angle = 0.2876 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.7151 -E_coul = 27007.9072 E_long = -31740.5747 Press = -288.3131 -Volume = 11011.4628 ----------------- Step 310000 ----- CPU = 1690.3405 (sec) ---------------- -TotEng = -3355.0605 KinEng = 629.8822 Temp = 291.8680 -PotEng = -3984.9427 E_bond = 0.1801 E_angle = 0.2669 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.7797 -E_coul = 27016.5981 E_long = -31738.7675 Press = -108.3070 -Volume = 10730.8784 ----------------- Step 315000 ----- CPU = 1716.2247 (sec) ---------------- -TotEng = -3300.4546 KinEng = 659.2538 Temp = 305.4779 -PotEng = -3959.7085 E_bond = 0.0132 E_angle = 0.4336 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.1981 -E_coul = 27011.9363 E_long = -31740.2896 Press = 489.3681 -Volume = 10894.1738 ----------------- Step 320000 ----- CPU = 1742.2695 (sec) ---------------- -TotEng = -3316.2796 KinEng = 628.9496 Temp = 291.4358 -PotEng = -3945.2292 E_bond = 0.1337 E_angle = 0.4875 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.1000 -E_coul = 27025.0086 E_long = -31738.9590 Press = 322.6977 -Volume = 10943.4271 ----------------- Step 325000 ----- CPU = 1769.8540 (sec) ---------------- -TotEng = -3262.5305 KinEng = 657.8219 Temp = 304.8144 -PotEng = -3920.3523 E_bond = 0.2952 E_angle = 0.2663 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.5582 -E_coul = 27066.1767 E_long = -31738.6487 Press = 96.2963 -Volume = 11196.8959 ----------------- Step 330000 ----- CPU = 1797.4865 (sec) ---------------- -TotEng = -3278.8694 KinEng = 677.5818 Temp = 313.9705 -PotEng = -3956.4512 E_bond = 0.1589 E_angle = 0.3316 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.0507 -E_coul = 26997.7398 E_long = -31738.7321 Press = 911.1279 -Volume = 10908.3457 ----------------- Step 335000 ----- CPU = 1825.6082 (sec) ---------------- -TotEng = -3314.3444 KinEng = 628.2781 Temp = 291.1247 -PotEng = -3942.6225 E_bond = 0.0631 E_angle = 0.3994 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.4207 -E_coul = 27057.9059 E_long = -31743.4117 Press = -263.2359 -Volume = 11042.8887 ----------------- Step 340000 ----- CPU = 1853.3771 (sec) ---------------- -TotEng = -3341.2686 KinEng = 626.1831 Temp = 290.1539 -PotEng = -3967.4516 E_bond = 0.2483 E_angle = 0.3132 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.9000 -E_coul = 27024.4735 E_long = -31739.3868 Press = -116.5567 -Volume = 10915.3251 ----------------- Step 345000 ----- CPU = 1881.4853 (sec) ---------------- -TotEng = -3271.3385 KinEng = 654.9594 Temp = 303.4880 -PotEng = -3926.2978 E_bond = 0.0212 E_angle = 0.3413 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 671.1695 -E_coul = 27142.3697 E_long = -31740.1995 Press = -1354.9880 -Volume = 10996.1150 ----------------- Step 350000 ----- CPU = 1909.2564 (sec) ---------------- -TotEng = -3278.0230 KinEng = 656.2163 Temp = 304.0704 -PotEng = -3934.2393 E_bond = 0.1576 E_angle = 0.2989 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.2106 -E_coul = 27123.7947 E_long = -31741.7012 Press = -1002.0608 -Volume = 10937.1323 ----------------- Step 355000 ----- CPU = 1936.8719 (sec) ---------------- -TotEng = -3237.8586 KinEng = 630.3777 Temp = 292.0976 -PotEng = -3868.2363 E_bond = 0.1303 E_angle = 0.3001 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.7532 -E_coul = 27137.4075 E_long = -31737.8274 Press = 367.0159 -Volume = 10894.7368 ----------------- Step 360000 ----- CPU = 1964.4805 (sec) ---------------- -TotEng = -3334.2474 KinEng = 642.3372 Temp = 297.6392 -PotEng = -3976.5846 E_bond = 0.1377 E_angle = 0.2443 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.2302 -E_coul = 26982.4262 E_long = -31740.6230 Press = 305.1597 -Volume = 11145.9167 ----------------- Step 365000 ----- CPU = 1992.0386 (sec) ---------------- -TotEng = -3351.4525 KinEng = 657.7541 Temp = 304.7830 -PotEng = -4009.2066 E_bond = 0.0455 E_angle = 0.3368 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.9291 -E_coul = 27006.9191 E_long = -31740.4371 Press = -1085.0977 -Volume = 11048.7430 ----------------- Step 370000 ----- CPU = 2019.3598 (sec) ---------------- -TotEng = -3331.1216 KinEng = 606.4029 Temp = 280.9884 -PotEng = -3937.5245 E_bond = 0.1426 E_angle = 0.2678 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.7706 -E_coul = 27011.4547 E_long = -31741.1601 Press = 1325.2749 -Volume = 10813.7254 ----------------- Step 375000 ----- CPU = 2047.0821 (sec) ---------------- -TotEng = -3277.9347 KinEng = 653.2190 Temp = 302.6815 -PotEng = -3931.1536 E_bond = 0.0342 E_angle = 0.3047 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.8455 -E_coul = 27039.9496 E_long = -31739.2876 Press = 588.5470 -Volume = 10941.7866 ----------------- Step 380000 ----- CPU = 2074.3467 (sec) ---------------- -TotEng = -3358.8214 KinEng = 651.4027 Temp = 301.8399 -PotEng = -4010.2241 E_bond = 0.0427 E_angle = 0.2368 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.8547 -E_coul = 26938.6302 E_long = -31739.9885 Press = 418.6011 -Volume = 10855.7961 ----------------- Step 385000 ----- CPU = 2102.0375 (sec) ---------------- -TotEng = -3320.1212 KinEng = 658.0814 Temp = 304.9346 -PotEng = -3978.2025 E_bond = 0.2184 E_angle = 0.2858 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.9894 -E_coul = 26969.5538 E_long = -31742.2499 Press = 1419.7230 -Volume = 10605.2445 ----------------- Step 390000 ----- CPU = 2130.5698 (sec) ---------------- -TotEng = -3294.3937 KinEng = 640.0008 Temp = 296.5566 -PotEng = -3934.3946 E_bond = 0.0548 E_angle = 0.3586 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.7041 -E_coul = 27080.7725 E_long = -31741.2845 Press = -130.3175 -Volume = 10901.2631 ----------------- Step 395000 ----- CPU = 2158.4121 (sec) ---------------- -TotEng = -3300.9249 KinEng = 664.7617 Temp = 308.0301 -PotEng = -3965.6866 E_bond = 0.0624 E_angle = 0.3417 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.5935 -E_coul = 26990.6611 E_long = -31739.3452 Press = 298.1054 -Volume = 11121.3347 +---------------- Step 300000 ----- CPU = 3197.6634 (sec) ---------------- +TotEng = -3292.3608 KinEng = 663.7269 Temp = 307.5506 +PotEng = -3956.0876 E_bond = 0.2376 E_angle = 0.3234 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.8039 +E_coul = 27109.9418 E_long = -31790.3942 Press = -366.8584 +Volume = 10791.4594 +---------------- Step 305000 ----- CPU = 3250.1091 (sec) ---------------- +TotEng = -3248.7097 KinEng = 659.7807 Temp = 305.7220 +PotEng = -3908.4904 E_bond = 0.0947 E_angle = 0.3841 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.5610 +E_coul = 27104.0505 E_long = -31785.5807 Press = 1188.1181 +Volume = 10881.6314 +---------------- Step 310000 ----- CPU = 3302.4744 (sec) ---------------- +TotEng = -3370.0036 KinEng = 602.2536 Temp = 279.0658 +PotEng = -3972.2572 E_bond = 0.0360 E_angle = 0.2919 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.8022 +E_coul = 27058.5745 E_long = -31786.9619 Press = -487.2069 +Volume = 11170.0835 +---------------- Step 315000 ----- CPU = 3353.0541 (sec) ---------------- +TotEng = -3327.8381 KinEng = 615.9060 Temp = 285.3918 +PotEng = -3943.7441 E_bond = 0.1750 E_angle = 0.3290 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.3325 +E_coul = 27081.5647 E_long = -31788.1454 Press = 191.6572 +Volume = 10959.5001 +---------------- Step 320000 ----- CPU = 3403.8306 (sec) ---------------- +TotEng = -3302.3418 KinEng = 647.2356 Temp = 299.9090 +PotEng = -3949.5774 E_bond = 0.1223 E_angle = 0.2695 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.1176 +E_coul = 27067.2370 E_long = -31787.3238 Press = 808.3187 +Volume = 10821.3353 +---------------- Step 325000 ----- CPU = 3458.7656 (sec) ---------------- +TotEng = -3357.9859 KinEng = 638.2209 Temp = 295.7319 +PotEng = -3996.2068 E_bond = 0.2723 E_angle = 0.4196 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.8923 +E_coul = 27049.1898 E_long = -31786.9808 Press = -361.3357 +Volume = 10859.6913 +---------------- Step 330000 ----- CPU = 3514.2689 (sec) ---------------- +TotEng = -3366.4176 KinEng = 617.4178 Temp = 286.0924 +PotEng = -3983.8355 E_bond = 0.0587 E_angle = 0.4963 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.1391 +E_coul = 27027.1426 E_long = -31790.6722 Press = 1017.6342 +Volume = 10574.6723 +---------------- Step 335000 ----- CPU = 3568.4106 (sec) ---------------- +TotEng = -3250.0160 KinEng = 653.9707 Temp = 303.0299 +PotEng = -3903.9868 E_bond = 0.2190 E_angle = 0.2883 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.5084 +E_coul = 27110.7309 E_long = -31785.7333 Press = 1069.6626 +Volume = 10912.6989 +---------------- Step 340000 ----- CPU = 3623.1294 (sec) ---------------- +TotEng = -3258.0760 KinEng = 634.4024 Temp = 293.9625 +PotEng = -3892.4784 E_bond = 0.0569 E_angle = 0.7007 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.5949 +E_coul = 27100.9306 E_long = -31786.7615 Press = 942.3654 +Volume = 11235.8548 +---------------- Step 345000 ----- CPU = 3678.0154 (sec) ---------------- +TotEng = -3263.9771 KinEng = 653.1003 Temp = 302.6265 +PotEng = -3917.0774 E_bond = 0.0603 E_angle = 0.2864 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.0649 +E_coul = 27135.2147 E_long = -31788.7037 Press = 249.1921 +Volume = 10857.0182 +---------------- Step 350000 ----- CPU = 3733.5626 (sec) ---------------- +TotEng = -3323.1956 KinEng = 662.7569 Temp = 307.1011 +PotEng = -3985.9525 E_bond = 0.1397 E_angle = 0.3403 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.4996 +E_coul = 27047.2927 E_long = -31789.2248 Press = -8.6939 +Volume = 11043.0829 +---------------- Step 355000 ----- CPU = 3791.4022 (sec) ---------------- +TotEng = -3276.0473 KinEng = 659.8020 Temp = 305.7319 +PotEng = -3935.8493 E_bond = 0.1867 E_angle = 0.3942 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.1620 +E_coul = 27101.1308 E_long = -31786.7229 Press = 479.9948 +Volume = 10860.6611 +---------------- Step 360000 ----- CPU = 3846.3538 (sec) ---------------- +TotEng = -3290.7023 KinEng = 663.3814 Temp = 307.3905 +PotEng = -3954.0837 E_bond = 0.0763 E_angle = 0.3135 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 816.6279 +E_coul = 27016.4943 E_long = -31787.5957 Press = 1399.5060 +Volume = 10985.7386 +---------------- Step 365000 ----- CPU = 3900.6160 (sec) ---------------- +TotEng = -3241.4656 KinEng = 686.5173 Temp = 318.1109 +PotEng = -3927.9829 E_bond = 0.1802 E_angle = 0.3219 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.8176 +E_coul = 27153.0295 E_long = -31788.3322 Press = -644.2319 +Volume = 11097.5925 +---------------- Step 370000 ----- CPU = 3955.4889 (sec) ---------------- +TotEng = -3254.2912 KinEng = 630.5727 Temp = 292.1879 +PotEng = -3884.8638 E_bond = 0.0466 E_angle = 0.6075 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.7478 +E_coul = 27195.6811 E_long = -31787.9469 Press = -289.4529 +Volume = 11149.5090 +---------------- Step 375000 ----- CPU = 4012.7704 (sec) ---------------- +TotEng = -3296.8246 KinEng = 659.7649 Temp = 305.7147 +PotEng = -3956.5894 E_bond = 0.1175 E_angle = 0.6184 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.2071 +E_coul = 27132.6634 E_long = -31789.1958 Press = -794.8669 +Volume = 11064.1021 +---------------- Step 380000 ----- CPU = 4067.9011 (sec) ---------------- +TotEng = -3255.0555 KinEng = 677.7971 Temp = 314.0703 +PotEng = -3932.8527 E_bond = 0.0899 E_angle = 0.6129 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 692.7793 +E_coul = 27160.2968 E_long = -31786.6317 Press = -990.0404 +Volume = 11232.6263 +---------------- Step 385000 ----- CPU = 4123.2008 (sec) ---------------- +TotEng = -3221.8689 KinEng = 659.7206 Temp = 305.6942 +PotEng = -3881.5895 E_bond = 0.2317 E_angle = 0.5782 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.1283 +E_coul = 27174.0917 E_long = -31787.6195 Press = 325.1675 +Volume = 10997.1503 +---------------- Step 390000 ----- CPU = 4178.3461 (sec) ---------------- +TotEng = -3298.5237 KinEng = 644.4345 Temp = 298.6111 +PotEng = -3942.9582 E_bond = 0.1280 E_angle = 0.6100 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.7041 +E_coul = 27068.3467 E_long = -31787.7470 Press = 977.0982 +Volume = 10832.5666 +---------------- Step 395000 ----- CPU = 4232.8352 (sec) ---------------- +TotEng = -3340.2831 KinEng = 597.4066 Temp = 276.8198 +PotEng = -3937.6897 E_bond = 0.0515 E_angle = 0.6825 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.0541 +E_coul = 27072.2096 E_long = -31784.6873 Press = 624.5334 +Volume = 10981.3987 adapt lambda = 0.2 q1 = -0.048 q2 = 0.012 ----------------- Step 400000 ----- CPU = 2186.0840 (sec) ---------------- -TotEng = -3246.1250 KinEng = 682.1667 Temp = 316.0950 -PotEng = -3928.2917 E_bond = 0.2894 E_angle = 0.3549 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.2351 -E_coul = 27060.3829 E_long = -31739.5540 Press = 311.1713 -Volume = 10882.8690 ----------------- Step 405000 ----- CPU = 2212.1615 (sec) ---------------- -TotEng = -3255.6859 KinEng = 651.3060 Temp = 301.7951 -PotEng = -3906.9919 E_bond = 0.1652 E_angle = 0.3982 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.4023 -E_coul = 27050.8639 E_long = -31739.8215 Press = 958.5765 -Volume = 11039.6630 ----------------- Step 410000 ----- CPU = 2238.8440 (sec) ---------------- -TotEng = -3333.4300 KinEng = 625.7145 Temp = 289.9368 -PotEng = -3959.1445 E_bond = 0.1042 E_angle = 0.2586 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.2227 -E_coul = 27076.7567 E_long = -31740.4868 Press = -531.7564 -Volume = 10773.4398 ----------------- Step 415000 ----- CPU = 2264.7842 (sec) ---------------- -TotEng = -3337.8094 KinEng = 643.4172 Temp = 298.1397 -PotEng = -3981.2267 E_bond = 0.1246 E_angle = 0.3721 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.6386 -E_coul = 27063.9476 E_long = -31742.3095 Press = -1122.7095 -Volume = 10947.8136 ----------------- Step 420000 ----- CPU = 2290.9691 (sec) ---------------- -TotEng = -3298.8651 KinEng = 644.2710 Temp = 298.5353 -PotEng = -3943.1361 E_bond = 0.2269 E_angle = 0.2278 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.7575 -E_coul = 27091.8826 E_long = -31741.2309 Press = -359.5946 -Volume = 10775.3738 ----------------- Step 425000 ----- CPU = 2318.8070 (sec) ---------------- -TotEng = -3310.7214 KinEng = 647.3880 Temp = 299.9796 -PotEng = -3958.1094 E_bond = 0.1677 E_angle = 0.2602 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.4366 -E_coul = 27020.6692 E_long = -31740.6431 Press = 105.4930 -Volume = 11047.6084 ----------------- Step 430000 ----- CPU = 2346.2241 (sec) ---------------- -TotEng = -3241.6630 KinEng = 704.5363 Temp = 326.4604 -PotEng = -3946.1993 E_bond = 0.1414 E_angle = 0.2102 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 811.3649 -E_coul = 26983.1837 E_long = -31741.0997 Press = 1637.3387 -Volume = 10800.2837 ----------------- Step 435000 ----- CPU = 2373.3576 (sec) ---------------- -TotEng = -3285.1563 KinEng = 657.9236 Temp = 304.8615 -PotEng = -3943.0799 E_bond = 0.2125 E_angle = 0.4217 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.3600 -E_coul = 27025.2515 E_long = -31740.3256 Press = 577.8952 -Volume = 11098.7038 ----------------- Step 440000 ----- CPU = 2401.4026 (sec) ---------------- -TotEng = -3275.9913 KinEng = 679.4551 Temp = 314.8386 -PotEng = -3955.4464 E_bond = 0.0930 E_angle = 0.2239 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.1163 -E_coul = 27056.7793 E_long = -31741.6589 Press = 149.4224 -Volume = 10861.7130 ----------------- Step 445000 ----- CPU = 2429.6228 (sec) ---------------- -TotEng = -3256.1227 KinEng = 678.4560 Temp = 314.3756 -PotEng = -3934.5787 E_bond = 0.2014 E_angle = 0.2712 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.6289 -E_coul = 27077.1505 E_long = -31741.8306 Press = -205.1733 -Volume = 11052.3050 ----------------- Step 450000 ----- CPU = 2457.1811 (sec) ---------------- -TotEng = -3316.2516 KinEng = 669.9983 Temp = 310.4565 -PotEng = -3986.2499 E_bond = 0.1355 E_angle = 0.3383 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 819.6083 -E_coul = 26935.5900 E_long = -31741.9220 Press = 836.9027 -Volume = 11220.3642 ----------------- Step 455000 ----- CPU = 2484.6847 (sec) ---------------- -TotEng = -3275.4053 KinEng = 652.4070 Temp = 302.3053 -PotEng = -3927.8123 E_bond = 0.0731 E_angle = 0.2444 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.8453 -E_coul = 27076.3145 E_long = -31739.2897 Press = -279.5371 -Volume = 11147.9552 ----------------- Step 460000 ----- CPU = 2512.7932 (sec) ---------------- -TotEng = -3254.0011 KinEng = 652.2493 Temp = 302.2322 -PotEng = -3906.2504 E_bond = 0.1548 E_angle = 0.2420 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.1096 -E_coul = 27117.5314 E_long = -31743.2883 Press = 233.5202 -Volume = 10753.5280 ----------------- Step 465000 ----- CPU = 2540.7132 (sec) ---------------- -TotEng = -3333.8684 KinEng = 624.0063 Temp = 289.1453 -PotEng = -3957.8747 E_bond = 0.2285 E_angle = 0.2550 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.4699 -E_coul = 26998.6818 E_long = -31739.5099 Press = 359.1056 -Volume = 11095.6582 ----------------- Step 470000 ----- CPU = 2567.8787 (sec) ---------------- -TotEng = -3282.2662 KinEng = 652.9442 Temp = 302.5542 -PotEng = -3935.2104 E_bond = 0.0489 E_angle = 0.2830 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.8804 -E_coul = 27055.1197 E_long = -31740.5425 Press = -66.0841 -Volume = 11088.5194 ----------------- Step 475000 ----- CPU = 2595.3096 (sec) ---------------- -TotEng = -3343.5231 KinEng = 625.3249 Temp = 289.7563 -PotEng = -3968.8480 E_bond = 0.2169 E_angle = 0.2911 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.1363 -E_coul = 26999.9287 E_long = -31744.4211 Press = 22.6295 -Volume = 11207.3212 ----------------- Step 480000 ----- CPU = 2622.1596 (sec) ---------------- -TotEng = -3305.3895 KinEng = 634.2649 Temp = 293.8988 -PotEng = -3939.6544 E_bond = 0.0955 E_angle = 0.2574 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.4612 -E_coul = 27086.7731 E_long = -31739.2416 Press = -704.7357 -Volume = 11033.8691 ----------------- Step 485000 ----- CPU = 2649.7051 (sec) ---------------- -TotEng = -3337.4157 KinEng = 614.3891 Temp = 284.6890 -PotEng = -3951.8048 E_bond = 0.1262 E_angle = 0.3185 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.7951 -E_coul = 27061.1080 E_long = -31742.1526 Press = -281.0841 -Volume = 10937.7972 ----------------- Step 490000 ----- CPU = 2677.2910 (sec) ---------------- -TotEng = -3276.3264 KinEng = 653.6708 Temp = 302.8909 -PotEng = -3929.9972 E_bond = 0.1814 E_angle = 0.2409 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.3011 -E_coul = 27097.3704 E_long = -31743.0911 Press = 8.9357 -Volume = 10696.6893 ----------------- Step 495000 ----- CPU = 2705.5092 (sec) ---------------- -TotEng = -3303.2274 KinEng = 630.9277 Temp = 292.3525 -PotEng = -3934.1551 E_bond = 0.0088 E_angle = 0.3092 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.4176 -E_coul = 27014.5896 E_long = -31738.4803 Press = 1432.1546 -Volume = 10624.1053 +---------------- Step 400000 ----- CPU = 4288.9711 (sec) ---------------- +TotEng = -3296.9830 KinEng = 665.3424 Temp = 308.2991 +PotEng = -3962.3253 E_bond = 0.2341 E_angle = 0.4343 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.2040 +E_coul = 27122.0009 E_long = -31790.1986 Press = -665.9940 +Volume = 10940.1162 +---------------- Step 405000 ----- CPU = 4340.3843 (sec) ---------------- +TotEng = -3253.4218 KinEng = 661.8410 Temp = 306.6767 +PotEng = -3915.2628 E_bond = 0.0695 E_angle = 0.4386 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.1180 +E_coul = 27131.8839 E_long = -31789.7727 Press = 292.5868 +Volume = 10961.3148 +---------------- Step 410000 ----- CPU = 4392.2183 (sec) ---------------- +TotEng = -3298.0908 KinEng = 660.7111 Temp = 306.1531 +PotEng = -3958.8019 E_bond = 0.2378 E_angle = 0.4911 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.5852 +E_coul = 27119.0882 E_long = -31787.2041 Press = -565.9698 +Volume = 10773.6700 +---------------- Step 415000 ----- CPU = 4441.4632 (sec) ---------------- +TotEng = -3282.4061 KinEng = 665.8579 Temp = 308.5380 +PotEng = -3948.2641 E_bond = 0.0114 E_angle = 0.4592 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.2853 +E_coul = 27072.4717 E_long = -31786.4917 Press = -153.2014 +Volume = 11370.5265 +---------------- Step 420000 ----- CPU = 4492.7730 (sec) ---------------- +TotEng = -3314.9210 KinEng = 677.4947 Temp = 313.9302 +PotEng = -3992.4157 E_bond = 0.2474 E_angle = 0.2272 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.7738 +E_coul = 27067.5115 E_long = -31790.1756 Press = -20.6441 +Volume = 10683.4107 +---------------- Step 425000 ----- CPU = 4550.4999 (sec) ---------------- +TotEng = -3278.6716 KinEng = 660.0801 Temp = 305.8608 +PotEng = -3938.7518 E_bond = 0.0456 E_angle = 0.3832 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.5633 +E_coul = 27098.5936 E_long = -31786.3374 Press = 253.1489 +Volume = 10989.8579 +---------------- Step 430000 ----- CPU = 4606.2430 (sec) ---------------- +TotEng = -3305.9437 KinEng = 640.9832 Temp = 297.0118 +PotEng = -3946.9269 E_bond = 0.0968 E_angle = 0.5961 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.4373 +E_coul = 27101.9471 E_long = -31788.0041 Press = 433.1454 +Volume = 10660.7686 +---------------- Step 435000 ----- CPU = 4661.7336 (sec) ---------------- +TotEng = -3296.0345 KinEng = 682.1294 Temp = 316.0777 +PotEng = -3978.1639 E_bond = 0.3959 E_angle = 0.3180 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.2633 +E_coul = 27045.1001 E_long = -31789.2411 Press = 146.9556 +Volume = 10932.6231 +---------------- Step 440000 ----- CPU = 4718.3008 (sec) ---------------- +TotEng = -3315.2119 KinEng = 652.2729 Temp = 302.2431 +PotEng = -3967.4848 E_bond = 0.3564 E_angle = 0.4763 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.9869 +E_coul = 27054.9008 E_long = -31788.2052 Press = 475.8307 +Volume = 10907.7228 +---------------- Step 445000 ----- CPU = 4775.2840 (sec) ---------------- +TotEng = -3323.1163 KinEng = 655.9606 Temp = 303.9519 +PotEng = -3979.0769 E_bond = 0.1928 E_angle = 0.2673 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.1177 +E_coul = 27035.8472 E_long = -31786.5019 Press = 199.2080 +Volume = 10972.8342 +---------------- Step 450000 ----- CPU = 4829.6937 (sec) ---------------- +TotEng = -3368.5341 KinEng = 601.2874 Temp = 278.6180 +PotEng = -3969.8215 E_bond = 0.3054 E_angle = 0.4968 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.7067 +E_coul = 27094.8589 E_long = -31789.1894 Press = -476.6624 +Volume = 10952.8004 +---------------- Step 455000 ----- CPU = 4885.2442 (sec) ---------------- +TotEng = -3291.5793 KinEng = 645.6214 Temp = 299.1611 +PotEng = -3937.2007 E_bond = 0.0925 E_angle = 0.8376 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 667.3617 +E_coul = 27183.5003 E_long = -31788.9928 Press = -1492.8469 +Volume = 11051.9266 +---------------- Step 460000 ----- CPU = 4940.3974 (sec) ---------------- +TotEng = -3269.8092 KinEng = 643.4471 Temp = 298.1535 +PotEng = -3913.2563 E_bond = 0.3548 E_angle = 0.5455 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.4526 +E_coul = 27144.8144 E_long = -31787.4235 Press = -341.3280 +Volume = 11067.6702 +---------------- Step 465000 ----- CPU = 4994.6893 (sec) ---------------- +TotEng = -3255.9737 KinEng = 672.9661 Temp = 311.8318 +PotEng = -3928.9398 E_bond = 0.1997 E_angle = 0.2730 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.0213 +E_coul = 27151.6517 E_long = -31788.0855 Press = -669.5414 +Volume = 11261.1317 +---------------- Step 470000 ----- CPU = 5049.4244 (sec) ---------------- +TotEng = -3295.7977 KinEng = 656.4657 Temp = 304.1860 +PotEng = -3952.2634 E_bond = 0.0506 E_angle = 0.5101 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.6337 +E_coul = 27119.8219 E_long = -31789.2797 Press = -581.5068 +Volume = 11129.9789 +---------------- Step 475000 ----- CPU = 5105.9620 (sec) ---------------- +TotEng = -3276.7759 KinEng = 652.9361 Temp = 302.5504 +PotEng = -3929.7120 E_bond = 0.2374 E_angle = 0.2581 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.8641 +E_coul = 27120.9754 E_long = -31789.0470 Press = 161.8489 +Volume = 10917.1704 +---------------- Step 480000 ----- CPU = 5162.3882 (sec) ---------------- +TotEng = -3341.1039 KinEng = 648.2053 Temp = 300.3584 +PotEng = -3989.3092 E_bond = 0.2581 E_angle = 0.4865 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.2015 +E_coul = 27064.4831 E_long = -31788.7384 Press = -460.3663 +Volume = 10951.6333 +---------------- Step 485000 ----- CPU = 5218.2743 (sec) ---------------- +TotEng = -3265.3064 KinEng = 658.3362 Temp = 305.0527 +PotEng = -3923.6427 E_bond = 0.4541 E_angle = 0.4484 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.1866 +E_coul = 27148.0798 E_long = -31788.8116 Press = -325.8539 +Volume = 10931.2128 +---------------- Step 490000 ----- CPU = 5274.5983 (sec) ---------------- +TotEng = -3249.4651 KinEng = 649.2455 Temp = 300.8403 +PotEng = -3898.7106 E_bond = 0.1746 E_angle = 0.5621 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.6277 +E_coul = 27179.0126 E_long = -31788.0876 Press = -335.0034 +Volume = 10974.6130 +---------------- Step 495000 ----- CPU = 5331.7369 (sec) ---------------- +TotEng = -3232.2491 KinEng = 669.6467 Temp = 310.2936 +PotEng = -3901.8958 E_bond = 0.1063 E_angle = 0.5417 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 684.1483 +E_coul = 27198.5979 E_long = -31785.2901 Press = -621.8620 +Volume = 10868.1135 adapt lambda = 0.25 q1 = -0.06 q2 = 0.015 ----------------- Step 500000 ----- CPU = 2733.9663 (sec) ---------------- -TotEng = -3302.3359 KinEng = 609.8652 Temp = 282.5927 -PotEng = -3912.2011 E_bond = 0.0834 E_angle = 0.3288 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.9077 -E_coul = 27097.6372 E_long = -31741.1582 Press = 185.0150 -Volume = 10840.8965 ----------------- Step 505000 ----- CPU = 2760.1219 (sec) ---------------- -TotEng = -3326.5196 KinEng = 643.4213 Temp = 298.1416 -PotEng = -3969.9409 E_bond = 0.2049 E_angle = 0.3368 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.2512 -E_coul = 27011.6575 E_long = -31740.3912 Press = 80.7566 -Volume = 10914.4811 ----------------- Step 510000 ----- CPU = 2786.2778 (sec) ---------------- -TotEng = -3354.9712 KinEng = 639.5902 Temp = 296.3664 -PotEng = -3994.5614 E_bond = 0.0503 E_angle = 0.4010 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.6296 -E_coul = 26968.4079 E_long = -31740.0503 Press = 435.6683 -Volume = 10808.9745 ----------------- Step 515000 ----- CPU = 2812.1833 (sec) ---------------- -TotEng = -3263.8527 KinEng = 649.2647 Temp = 300.8492 -PotEng = -3913.1174 E_bond = 0.0633 E_angle = 0.2439 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.8767 -E_coul = 27047.3888 E_long = -31739.6902 Press = 1071.9563 -Volume = 10914.7399 ----------------- Step 520000 ----- CPU = 2838.4814 (sec) ---------------- -TotEng = -3281.3676 KinEng = 672.9184 Temp = 311.8096 -PotEng = -3954.2860 E_bond = 0.1588 E_angle = 0.3336 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.3171 -E_coul = 27058.4381 E_long = -31739.5335 Press = -214.7297 -Volume = 11024.5882 ----------------- Step 525000 ----- CPU = 2866.1842 (sec) ---------------- -TotEng = -3287.2352 KinEng = 644.9934 Temp = 298.8700 -PotEng = -3932.2286 E_bond = 0.1283 E_angle = 0.3941 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.0770 -E_coul = 27105.8617 E_long = -31738.6898 Press = -579.9692 -Volume = 10889.7399 ----------------- Step 530000 ----- CPU = 2893.7394 (sec) ---------------- -TotEng = -3270.9396 KinEng = 666.6610 Temp = 308.9102 -PotEng = -3937.6006 E_bond = 0.2370 E_angle = 0.2332 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.1296 -E_coul = 27037.3319 E_long = -31740.5323 Press = 495.5979 -Volume = 10892.2231 ----------------- Step 535000 ----- CPU = 2921.8007 (sec) ---------------- -TotEng = -3315.5879 KinEng = 656.1728 Temp = 304.0503 -PotEng = -3971.7607 E_bond = 0.1777 E_angle = 0.4401 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.0986 -E_coul = 27045.5709 E_long = -31739.0480 Press = -802.2437 -Volume = 11052.0047 ----------------- Step 540000 ----- CPU = 2950.2435 (sec) ---------------- -TotEng = -3285.2735 KinEng = 654.6985 Temp = 303.3671 -PotEng = -3939.9720 E_bond = 0.0363 E_angle = 0.6274 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.2023 -E_coul = 27112.0685 E_long = -31740.9065 Press = -1042.6971 -Volume = 10902.6024 ----------------- Step 545000 ----- CPU = 2977.7864 (sec) ---------------- -TotEng = -3226.8514 KinEng = 662.4631 Temp = 306.9650 -PotEng = -3889.3145 E_bond = 0.1335 E_angle = 0.7144 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.0018 -E_coul = 27126.5782 E_long = -31738.7425 Press = -11.3808 -Volume = 11088.2367 ----------------- Step 550000 ----- CPU = 3005.3392 (sec) ---------------- -TotEng = -3318.9163 KinEng = 613.4377 Temp = 284.2481 -PotEng = -3932.3540 E_bond = 0.1241 E_angle = 0.6778 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.2214 -E_coul = 27061.0445 E_long = -31739.4217 Press = -516.8423 -Volume = 11330.3045 ----------------- Step 555000 ----- CPU = 3033.4312 (sec) ---------------- -TotEng = -3268.6288 KinEng = 664.6707 Temp = 307.9879 -PotEng = -3933.2995 E_bond = 0.2800 E_angle = 0.5748 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.4703 -E_coul = 27047.9630 E_long = -31741.5877 Press = 416.2797 -Volume = 11023.0175 ----------------- Step 560000 ----- CPU = 3061.3101 (sec) ---------------- -TotEng = -3322.1510 KinEng = 649.2623 Temp = 300.8481 -PotEng = -3971.4133 E_bond = 0.1055 E_angle = 0.5719 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.8851 -E_coul = 27011.9532 E_long = -31741.9291 Press = 696.5729 -Volume = 10674.5410 ----------------- Step 565000 ----- CPU = 3088.9424 (sec) ---------------- -TotEng = -3260.4692 KinEng = 669.7718 Temp = 310.3516 -PotEng = -3930.2410 E_bond = 0.2476 E_angle = 0.4893 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.4816 -E_coul = 27074.4565 E_long = -31739.9160 Press = -342.8962 -Volume = 11160.7384 ----------------- Step 570000 ----- CPU = 3116.8344 (sec) ---------------- -TotEng = -3328.0966 KinEng = 639.1945 Temp = 296.1830 -PotEng = -3967.2911 E_bond = 0.1370 E_angle = 0.4432 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.2929 -E_coul = 27012.8753 E_long = -31739.0395 Press = -118.8868 -Volume = 11152.7056 ----------------- Step 575000 ----- CPU = 3144.3301 (sec) ---------------- -TotEng = -3276.7382 KinEng = 632.8817 Temp = 293.2579 -PotEng = -3909.6199 E_bond = 0.2013 E_angle = 0.3199 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.9597 -E_coul = 27070.6658 E_long = -31742.7666 Press = 383.8920 -Volume = 11162.5240 ----------------- Step 580000 ----- CPU = 3171.8983 (sec) ---------------- -TotEng = -3298.3062 KinEng = 639.3281 Temp = 296.2449 -PotEng = -3937.6343 E_bond = 0.0149 E_angle = 0.5053 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.5029 -E_coul = 27061.6851 E_long = -31739.3426 Press = 119.3006 -Volume = 10786.3082 ----------------- Step 585000 ----- CPU = 3199.0187 (sec) ---------------- -TotEng = -3294.9602 KinEng = 657.8008 Temp = 304.8046 -PotEng = -3952.7610 E_bond = 0.2194 E_angle = 0.5621 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 808.3759 -E_coul = 26979.9607 E_long = -31741.8790 Press = 1078.1189 -Volume = 11071.4995 ----------------- Step 590000 ----- CPU = 3227.2804 (sec) ---------------- -TotEng = -3248.3663 KinEng = 670.6099 Temp = 310.7399 -PotEng = -3918.9762 E_bond = 0.1866 E_angle = 0.3838 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.3495 -E_coul = 27051.1548 E_long = -31740.0510 Press = 608.4704 -Volume = 11055.4618 ----------------- Step 595000 ----- CPU = 3254.4729 (sec) ---------------- -TotEng = -3312.2211 KinEng = 638.5778 Temp = 295.8973 -PotEng = -3950.7989 E_bond = 0.1505 E_angle = 0.4945 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.8674 -E_coul = 27026.6521 E_long = -31740.9634 Press = 424.9132 -Volume = 10887.2204 +---------------- Step 500000 ----- CPU = 5386.8453 (sec) ---------------- +TotEng = -3258.0151 KinEng = 659.2074 Temp = 305.4564 +PotEng = -3917.2226 E_bond = 0.0489 E_angle = 0.8376 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.2829 +E_coul = 27078.4512 E_long = -31785.8432 Press = 879.3199 +Volume = 11211.3347 +---------------- Step 505000 ----- CPU = 5440.0338 (sec) ---------------- +TotEng = -3243.6661 KinEng = 688.8208 Temp = 319.1783 +PotEng = -3932.4869 E_bond = 0.2222 E_angle = 0.6308 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.7960 +E_coul = 27083.0248 E_long = -31784.1606 Press = 664.4057 +Volume = 10875.6405 +---------------- Step 510000 ----- CPU = 5494.1081 (sec) ---------------- +TotEng = -3310.8630 KinEng = 658.2725 Temp = 305.0232 +PotEng = -3969.1355 E_bond = 0.2153 E_angle = 0.5812 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.4383 +E_coul = 27055.9149 E_long = -31788.2851 Press = 598.3659 +Volume = 10735.8478 +---------------- Step 515000 ----- CPU = 5545.7899 (sec) ---------------- +TotEng = -3265.1798 KinEng = 648.7202 Temp = 300.5969 +PotEng = -3913.9000 E_bond = 0.1701 E_angle = 0.4915 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.4662 +E_coul = 27122.0460 E_long = -31784.0737 Press = 422.8894 +Volume = 11012.2632 +---------------- Step 520000 ----- CPU = 5597.2979 (sec) ---------------- +TotEng = -3233.6766 KinEng = 644.5090 Temp = 298.6456 +PotEng = -3878.1856 E_bond = 0.1668 E_angle = 0.4534 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.7847 +E_coul = 27177.5231 E_long = -31787.1136 Press = 325.5350 +Volume = 10920.4856 +---------------- Step 525000 ----- CPU = 5653.0322 (sec) ---------------- +TotEng = -3334.4227 KinEng = 636.5251 Temp = 294.9461 +PotEng = -3970.9479 E_bond = 0.3991 E_angle = 0.4677 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 812.9540 +E_coul = 27005.3904 E_long = -31790.1591 Press = 1523.7847 +Volume = 10656.3105 +---------------- Step 530000 ----- CPU = 5708.0891 (sec) ---------------- +TotEng = -3316.9168 KinEng = 646.7610 Temp = 299.6891 +PotEng = -3963.6778 E_bond = 0.1018 E_angle = 0.5484 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.2333 +E_coul = 27133.7950 E_long = -31788.3564 Press = -1015.6194 +Volume = 10818.4326 +---------------- Step 535000 ----- CPU = 5762.8540 (sec) ---------------- +TotEng = -3302.8352 KinEng = 643.8918 Temp = 298.3596 +PotEng = -3946.7270 E_bond = 0.2817 E_angle = 0.5750 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.9677 +E_coul = 27069.5635 E_long = -31789.1148 Press = 739.9180 +Volume = 10827.4375 +---------------- Step 540000 ----- CPU = 5819.3589 (sec) ---------------- +TotEng = -3248.6453 KinEng = 659.9977 Temp = 305.8226 +PotEng = -3908.6431 E_bond = 0.2640 E_angle = 0.5055 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 668.3887 +E_coul = 27209.8037 E_long = -31787.6049 Press = -1537.7697 +Volume = 11164.0314 +---------------- Step 545000 ----- CPU = 5875.5886 (sec) ---------------- +TotEng = -3364.6911 KinEng = 631.3129 Temp = 292.5309 +PotEng = -3996.0040 E_bond = 0.1083 E_angle = 0.2234 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.4244 +E_coul = 26987.3424 E_long = -31789.1027 Press = 913.5384 +Volume = 10792.6130 +---------------- Step 550000 ----- CPU = 5930.2824 (sec) ---------------- +TotEng = -3293.6327 KinEng = 657.7901 Temp = 304.7996 +PotEng = -3951.4228 E_bond = 0.2471 E_angle = 0.3785 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.0406 +E_coul = 27063.7598 E_long = -31783.8488 Press = 190.1362 +Volume = 11161.4890 +---------------- Step 555000 ----- CPU = 5985.0257 (sec) ---------------- +TotEng = -3270.2332 KinEng = 656.0936 Temp = 304.0135 +PotEng = -3926.3267 E_bond = 0.2274 E_angle = 0.3602 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.7356 +E_coul = 27100.2933 E_long = -31788.9432 Press = 313.4968 +Volume = 11030.8429 +---------------- Step 560000 ----- CPU = 6040.8728 (sec) ---------------- +TotEng = -3364.9038 KinEng = 644.3982 Temp = 298.5942 +PotEng = -4009.3020 E_bond = 0.0572 E_angle = 0.8614 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 833.5185 +E_coul = 26944.2422 E_long = -31787.9814 Press = 1595.8722 +Volume = 10783.8895 +---------------- Step 565000 ----- CPU = 6093.3185 (sec) ---------------- +TotEng = -3323.4281 KinEng = 643.3838 Temp = 298.1242 +PotEng = -3966.8118 E_bond = 0.2102 E_angle = 0.7819 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 664.1705 +E_coul = 27158.6093 E_long = -31790.5838 Press = -1350.9015 +Volume = 10807.5147 +---------------- Step 570000 ----- CPU = 6147.4520 (sec) ---------------- +TotEng = -3371.2747 KinEng = 614.5109 Temp = 284.7454 +PotEng = -3985.7856 E_bond = 0.1716 E_angle = 0.7487 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.3389 +E_coul = 27028.7468 E_long = -31789.7916 Press = 766.8715 +Volume = 10713.5130 +---------------- Step 575000 ----- CPU = 6204.6992 (sec) ---------------- +TotEng = -3333.4509 KinEng = 648.2571 Temp = 300.3823 +PotEng = -3981.7080 E_bond = 0.1457 E_angle = 0.6219 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.0248 +E_coul = 26998.0795 E_long = -31785.5800 Press = 1360.1160 +Volume = 10645.9430 +---------------- Step 580000 ----- CPU = 6260.4903 (sec) ---------------- +TotEng = -3298.2488 KinEng = 658.1206 Temp = 304.9528 +PotEng = -3956.3695 E_bond = 0.2182 E_angle = 0.6839 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.7412 +E_coul = 27066.9171 E_long = -31787.9299 Press = 636.6410 +Volume = 10585.8390 +---------------- Step 585000 ----- CPU = 6317.1547 (sec) ---------------- +TotEng = -3307.3485 KinEng = 687.0069 Temp = 318.3378 +PotEng = -3994.3554 E_bond = 0.1118 E_angle = 0.8199 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.9771 +E_coul = 27037.9642 E_long = -31788.2285 Press = -129.2235 +Volume = 10966.2310 +---------------- Step 590000 ----- CPU = 6372.1163 (sec) ---------------- +TotEng = -3290.8429 KinEng = 638.3294 Temp = 295.7821 +PotEng = -3929.1722 E_bond = 0.2528 E_angle = 0.7350 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.7699 +E_coul = 27136.8783 E_long = -31787.8083 Press = -417.5810 +Volume = 11105.3980 +---------------- Step 595000 ----- CPU = 6427.1032 (sec) ---------------- +TotEng = -3253.7778 KinEng = 665.2627 Temp = 308.2622 +PotEng = -3919.0405 E_bond = 0.0951 E_angle = 0.8441 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.6244 +E_coul = 27134.3911 E_long = -31788.9952 Press = 550.6310 +Volume = 10814.2201 adapt lambda = 0.3 q1 = -0.072 q2 = 0.018 ----------------- Step 600000 ----- CPU = 3281.7200 (sec) ---------------- -TotEng = -3249.2395 KinEng = 671.9952 Temp = 311.3819 -PotEng = -3921.2347 E_bond = 0.2067 E_angle = 0.4756 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.3756 -E_coul = 27105.0127 E_long = -31741.3052 Press = -349.0570 -Volume = 11001.2197 ----------------- Step 605000 ----- CPU = 3307.7272 (sec) ---------------- -TotEng = -3280.2940 KinEng = 642.6364 Temp = 297.7779 -PotEng = -3922.9305 E_bond = 0.1436 E_angle = 0.4887 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.8387 -E_coul = 27077.4987 E_long = -31736.9001 Press = -24.7097 -Volume = 10910.2300 ----------------- Step 610000 ----- CPU = 3334.4701 (sec) ---------------- -TotEng = -3266.0644 KinEng = 656.4646 Temp = 304.1854 -PotEng = -3922.5290 E_bond = 0.2835 E_angle = 0.4045 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.4689 -E_coul = 27074.4154 E_long = -31737.1013 Press = 225.8581 -Volume = 10922.5989 ----------------- Step 615000 ----- CPU = 3360.5583 (sec) ---------------- -TotEng = -3340.4583 KinEng = 630.4675 Temp = 292.1392 -PotEng = -3970.9258 E_bond = 0.2939 E_angle = 0.4401 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.1185 -E_coul = 27004.0540 E_long = -31742.8323 Press = 314.6023 -Volume = 10792.2928 ----------------- Step 620000 ----- CPU = 3386.4889 (sec) ---------------- -TotEng = -3348.3308 KinEng = 637.5839 Temp = 295.4367 -PotEng = -3985.9147 E_bond = 0.1452 E_angle = 0.3740 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.1669 -E_coul = 27038.4069 E_long = -31743.0076 Press = -165.5137 -Volume = 10706.4732 ----------------- Step 625000 ----- CPU = 3413.8562 (sec) ---------------- -TotEng = -3247.7287 KinEng = 655.3651 Temp = 303.6760 -PotEng = -3903.0938 E_bond = 0.1469 E_angle = 0.2210 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.1698 -E_coul = 27079.8314 E_long = -31740.4630 Press = 580.8358 -Volume = 11034.1533 ----------------- Step 630000 ----- CPU = 3441.4492 (sec) ---------------- -TotEng = -3293.9487 KinEng = 672.4288 Temp = 311.5828 -PotEng = -3966.3775 E_bond = 0.4280 E_angle = 0.3646 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 684.1671 -E_coul = 27089.7904 E_long = -31741.1277 Press = -1091.5064 -Volume = 10809.5556 ----------------- Step 635000 ----- CPU = 3468.9076 (sec) ---------------- -TotEng = -3313.4898 KinEng = 645.0388 Temp = 298.8911 -PotEng = -3958.5286 E_bond = 0.1279 E_angle = 0.3813 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.3884 -E_coul = 27036.7635 E_long = -31741.1898 Press = 31.2861 -Volume = 10911.0525 ----------------- Step 640000 ----- CPU = 3496.9337 (sec) ---------------- -TotEng = -3278.1536 KinEng = 647.0402 Temp = 299.8185 -PotEng = -3925.1938 E_bond = 0.2117 E_angle = 0.4393 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.4737 -E_coul = 27061.7888 E_long = -31741.1073 Press = 343.7501 -Volume = 10932.8124 ----------------- Step 645000 ----- CPU = 3524.4680 (sec) ---------------- -TotEng = -3361.4993 KinEng = 644.3978 Temp = 298.5941 -PotEng = -4005.8971 E_bond = 0.0079 E_angle = 0.3598 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 806.6783 -E_coul = 26931.2880 E_long = -31744.2311 Press = 1053.4593 -Volume = 10865.1515 ----------------- Step 650000 ----- CPU = 3551.5884 (sec) ---------------- -TotEng = -3283.6188 KinEng = 674.7326 Temp = 312.6503 -PotEng = -3958.3514 E_bond = 0.2257 E_angle = 0.8053 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.8413 -E_coul = 27060.2325 E_long = -31741.4562 Press = -697.0970 -Volume = 11107.2993 ----------------- Step 655000 ----- CPU = 3579.1421 (sec) ---------------- -TotEng = -3316.5139 KinEng = 655.5287 Temp = 303.7518 -PotEng = -3972.0426 E_bond = 0.2129 E_angle = 0.6103 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.8925 -E_coul = 27040.9360 E_long = -31741.6943 Press = -492.0149 -Volume = 11043.6474 ----------------- Step 660000 ----- CPU = 3606.8773 (sec) ---------------- -TotEng = -3292.1566 KinEng = 659.9022 Temp = 305.7783 -PotEng = -3952.0588 E_bond = 0.1487 E_angle = 0.5750 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.5324 -E_coul = 27071.8792 E_long = -31740.1941 Press = -581.1211 -Volume = 11003.9299 ----------------- Step 665000 ----- CPU = 3634.8881 (sec) ---------------- -TotEng = -3315.9105 KinEng = 677.3543 Temp = 313.8651 -PotEng = -3993.2648 E_bond = 0.1038 E_angle = 0.5627 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.8832 -E_coul = 26972.6092 E_long = -31740.4236 Press = 444.7881 -Volume = 10902.4248 ----------------- Step 670000 ----- CPU = 3663.1199 (sec) ---------------- -TotEng = -3324.4325 KinEng = 639.6995 Temp = 296.4170 -PotEng = -3964.1320 E_bond = 0.2510 E_angle = 0.9557 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.6892 -E_coul = 27046.6516 E_long = -31741.6794 Press = -681.2624 -Volume = 11085.7159 ----------------- Step 675000 ----- CPU = 3690.5530 (sec) ---------------- -TotEng = -3357.6581 KinEng = 625.8320 Temp = 289.9913 -PotEng = -3983.4901 E_bond = 0.1613 E_angle = 0.2855 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.1425 -E_coul = 27005.8905 E_long = -31738.9698 Press = -577.6325 -Volume = 11165.3078 ----------------- Step 680000 ----- CPU = 3718.2848 (sec) ---------------- -TotEng = -3364.6152 KinEng = 631.6617 Temp = 292.6926 -PotEng = -3996.2770 E_bond = 0.0266 E_angle = 0.4878 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.7767 -E_coul = 26990.3070 E_long = -31738.8750 Press = -277.9289 -Volume = 11031.2721 ----------------- Step 685000 ----- CPU = 3745.6669 (sec) ---------------- -TotEng = -3348.5149 KinEng = 638.2363 Temp = 295.7390 -PotEng = -3986.7511 E_bond = 0.1018 E_angle = 0.9361 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.1333 -E_coul = 27028.8488 E_long = -31740.7711 Press = -871.2208 -Volume = 11008.6192 ----------------- Step 690000 ----- CPU = 3773.2032 (sec) ---------------- -TotEng = -3341.8731 KinEng = 614.7573 Temp = 284.8596 -PotEng = -3956.6304 E_bond = 0.1031 E_angle = 0.9169 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.6494 -E_coul = 27015.3300 E_long = -31739.6298 Press = 544.5061 -Volume = 10867.8735 ----------------- Step 695000 ----- CPU = 3800.8303 (sec) ---------------- -TotEng = -3279.0958 KinEng = 635.9007 Temp = 294.6568 -PotEng = -3914.9965 E_bond = 0.7932 E_angle = 0.4661 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.7954 -E_coul = 27116.9129 E_long = -31736.9642 Press = -693.2302 -Volume = 10950.1796 +---------------- Step 600000 ----- CPU = 6485.0727 (sec) ---------------- +TotEng = -3312.5902 KinEng = 642.6413 Temp = 297.7801 +PotEng = -3955.2315 E_bond = 0.1468 E_angle = 0.5512 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.3702 +E_coul = 27077.6059 E_long = -31789.9057 Press = 578.6087 +Volume = 10691.7811 +---------------- Step 605000 ----- CPU = 6538.0633 (sec) ---------------- +TotEng = -3256.2626 KinEng = 656.2006 Temp = 304.0631 +PotEng = -3912.4632 E_bond = 0.0802 E_angle = 0.7888 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.6261 +E_coul = 27130.8257 E_long = -31787.7840 Press = 464.3705 +Volume = 10870.1168 +---------------- Step 610000 ----- CPU = 6589.3915 (sec) ---------------- +TotEng = -3334.3628 KinEng = 638.7679 Temp = 295.9853 +PotEng = -3973.1307 E_bond = 0.1425 E_angle = 0.8561 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.7254 +E_coul = 27030.8811 E_long = -31787.7358 Press = 854.9399 +Volume = 10845.7149 +---------------- Step 615000 ----- CPU = 6640.0166 (sec) ---------------- +TotEng = -3336.3545 KinEng = 644.1975 Temp = 298.5012 +PotEng = -3980.5519 E_bond = 0.1820 E_angle = 1.3358 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.5984 +E_coul = 27018.0799 E_long = -31789.7481 Press = 573.4123 +Volume = 10914.7569 +---------------- Step 620000 ----- CPU = 6691.6755 (sec) ---------------- +TotEng = -3360.5037 KinEng = 633.2530 Temp = 293.4299 +PotEng = -3993.7567 E_bond = 0.1685 E_angle = 0.7203 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.1814 +E_coul = 27032.2732 E_long = -31791.1001 Press = 396.2593 +Volume = 10791.9488 +---------------- Step 625000 ----- CPU = 6747.5884 (sec) ---------------- +TotEng = -3255.7498 KinEng = 626.9309 Temp = 290.5004 +PotEng = -3882.6807 E_bond = 0.1258 E_angle = 0.8427 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.9868 +E_coul = 27170.9558 E_long = -31786.5919 Press = 316.0485 +Volume = 11087.7923 +---------------- Step 630000 ----- CPU = 6803.3558 (sec) ---------------- +TotEng = -3263.9094 KinEng = 639.6385 Temp = 296.3888 +PotEng = -3903.5479 E_bond = 0.1016 E_angle = 1.0630 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.3997 +E_coul = 27173.3170 E_long = -31784.4292 Press = -515.4023 +Volume = 10967.1216 +---------------- Step 635000 ----- CPU = 6858.6614 (sec) ---------------- +TotEng = -3282.1650 KinEng = 648.7653 Temp = 300.6178 +PotEng = -3930.9303 E_bond = 0.2893 E_angle = 0.6347 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.5872 +E_coul = 27103.6105 E_long = -31784.0520 Press = 118.8197 +Volume = 10985.7215 +---------------- Step 640000 ----- CPU = 6914.7564 (sec) ---------------- +TotEng = -3274.2724 KinEng = 652.9556 Temp = 302.5595 +PotEng = -3927.2280 E_bond = 0.1297 E_angle = 0.6619 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.7617 +E_coul = 27112.4668 E_long = -31789.2481 Press = 268.2855 +Volume = 10921.0010 +---------------- Step 645000 ----- CPU = 6972.1109 (sec) ---------------- +TotEng = -3230.0984 KinEng = 659.6551 Temp = 305.6638 +PotEng = -3889.7534 E_bond = 0.1908 E_angle = 0.7994 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.9092 +E_coul = 27190.2788 E_long = -31785.9317 Press = -516.7425 +Volume = 11086.1122 +---------------- Step 650000 ----- CPU = 7027.5844 (sec) ---------------- +TotEng = -3238.9919 KinEng = 662.2792 Temp = 306.8798 +PotEng = -3901.2711 E_bond = 0.0882 E_angle = 0.7278 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.0127 +E_coul = 27175.4144 E_long = -31785.5142 Press = -207.9395 +Volume = 10781.6145 +---------------- Step 655000 ----- CPU = 7083.6419 (sec) ---------------- +TotEng = -3274.9027 KinEng = 637.6661 Temp = 295.4748 +PotEng = -3912.5688 E_bond = 0.1644 E_angle = 0.5176 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.1404 +E_coul = 27120.0518 E_long = -31789.4430 Press = 831.4166 +Volume = 10846.3104 +---------------- Step 660000 ----- CPU = 7138.8375 (sec) ---------------- +TotEng = -3298.2850 KinEng = 641.7470 Temp = 297.3658 +PotEng = -3940.0320 E_bond = 0.1616 E_angle = 0.3926 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 818.9572 +E_coul = 27028.8222 E_long = -31788.3656 Press = 1806.7328 +Volume = 10783.4843 +---------------- Step 665000 ----- CPU = 7193.9505 (sec) ---------------- +TotEng = -3354.1884 KinEng = 649.3721 Temp = 300.8990 +PotEng = -4003.5605 E_bond = 0.0815 E_angle = 0.7585 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.7359 +E_coul = 26985.6009 E_long = -31786.7372 Press = 776.4425 +Volume = 10926.9134 +---------------- Step 670000 ----- CPU = 7246.1816 (sec) ---------------- +TotEng = -3296.1787 KinEng = 640.7396 Temp = 296.8990 +PotEng = -3936.9183 E_bond = 0.1113 E_angle = 1.2198 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.1708 +E_coul = 27145.7941 E_long = -31789.2143 Press = -525.2590 +Volume = 10960.0221 +---------------- Step 675000 ----- CPU = 7296.1303 (sec) ---------------- +TotEng = -3285.7964 KinEng = 651.7352 Temp = 301.9940 +PotEng = -3937.5316 E_bond = 0.5046 E_angle = 0.7384 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.2954 +E_coul = 27133.4894 E_long = -31787.5594 Press = -173.9906 +Volume = 10971.2016 +---------------- Step 680000 ----- CPU = 7348.3385 (sec) ---------------- +TotEng = -3308.1470 KinEng = 660.0604 Temp = 305.8516 +PotEng = -3968.2075 E_bond = 0.0630 E_angle = 0.3163 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 829.6179 +E_coul = 26988.5720 E_long = -31786.7767 Press = 1713.0772 +Volume = 10878.7019 +---------------- Step 685000 ----- CPU = 7402.8254 (sec) ---------------- +TotEng = -3294.9893 KinEng = 666.4552 Temp = 308.8148 +PotEng = -3961.4446 E_bond = 0.1258 E_angle = 0.7508 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.9787 +E_coul = 27058.5718 E_long = -31787.8716 Press = 217.4679 +Volume = 10945.3597 +---------------- Step 690000 ----- CPU = 7458.3085 (sec) ---------------- +TotEng = -3366.2558 KinEng = 595.3470 Temp = 275.8655 +PotEng = -3961.6029 E_bond = 0.2823 E_angle = 0.6159 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.9870 +E_coul = 27026.9054 E_long = -31787.3934 Press = 954.9495 +Volume = 10823.8955 +---------------- Step 695000 ----- CPU = 7513.3132 (sec) ---------------- +TotEng = -3387.7535 KinEng = 649.7924 Temp = 301.0938 +PotEng = -4037.5459 E_bond = 0.6124 E_angle = 0.3745 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.0854 +E_coul = 26971.5725 E_long = -31791.1906 Press = -188.5178 +Volume = 11004.7668 adapt lambda = 0.35 q1 = -0.084 q2 = 0.021 ----------------- Step 700000 ----- CPU = 3828.6275 (sec) ---------------- -TotEng = -3254.6256 KinEng = 668.2978 Temp = 309.6686 -PotEng = -3922.9234 E_bond = 0.2345 E_angle = 1.0135 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.2890 -E_coul = 27103.8971 E_long = -31741.3575 Press = -632.9749 -Volume = 11184.8590 ----------------- Step 705000 ----- CPU = 3854.5761 (sec) ---------------- -TotEng = -3282.0044 KinEng = 658.5982 Temp = 305.1741 -PotEng = -3940.6026 E_bond = 0.0569 E_angle = 0.7481 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.6578 -E_coul = 27078.7929 E_long = -31741.8582 Press = -182.7841 -Volume = 10963.4892 ----------------- Step 710000 ----- CPU = 3880.7820 (sec) ---------------- -TotEng = -3325.2731 KinEng = 649.1653 Temp = 300.8032 -PotEng = -3974.4384 E_bond = 0.1374 E_angle = 0.5284 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.0459 -E_coul = 27055.8553 E_long = -31741.0054 Press = -1359.1013 -Volume = 11371.8438 ----------------- Step 715000 ----- CPU = 3906.5521 (sec) ---------------- -TotEng = -3288.5217 KinEng = 636.9549 Temp = 295.1452 -PotEng = -3925.4766 E_bond = 0.4335 E_angle = 0.6991 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.0278 -E_coul = 27073.0037 E_long = -31740.6406 Press = 167.9968 -Volume = 11065.7749 ----------------- Step 720000 ----- CPU = 3933.3134 (sec) ---------------- -TotEng = -3273.8844 KinEng = 620.5368 Temp = 287.5376 -PotEng = -3894.4213 E_bond = 0.1645 E_angle = 0.6186 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.7891 -E_coul = 27155.5548 E_long = -31742.5483 Press = -390.2490 -Volume = 10948.7648 ----------------- Step 725000 ----- CPU = 3961.0548 (sec) ---------------- -TotEng = -3343.0241 KinEng = 643.6327 Temp = 298.2395 -PotEng = -3986.6568 E_bond = 0.2494 E_angle = 0.4745 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.8214 -E_coul = 26982.9197 E_long = -31738.1219 Press = 118.8831 -Volume = 10957.1827 ----------------- Step 730000 ----- CPU = 3988.6535 (sec) ---------------- -TotEng = -3321.4400 KinEng = 648.6319 Temp = 300.5560 -PotEng = -3970.0719 E_bond = 0.2101 E_angle = 0.4767 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.4587 -E_coul = 27070.3008 E_long = -31741.5183 Press = -781.4056 -Volume = 10914.1696 ----------------- Step 735000 ----- CPU = 4016.0049 (sec) ---------------- -TotEng = -3305.5514 KinEng = 651.5832 Temp = 301.9236 -PotEng = -3957.1346 E_bond = 0.1128 E_angle = 0.8400 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.7278 -E_coul = 26995.7407 E_long = -31741.5558 Press = 734.3209 -Volume = 11021.6955 ----------------- Step 740000 ----- CPU = 4043.8550 (sec) ---------------- -TotEng = -3294.0792 KinEng = 634.8265 Temp = 294.1590 -PotEng = -3928.9058 E_bond = 0.1203 E_angle = 0.4170 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.4648 -E_coul = 27100.3080 E_long = -31739.2158 Press = -682.8374 -Volume = 11124.4109 ----------------- Step 745000 ----- CPU = 4071.5995 (sec) ---------------- -TotEng = -3345.7181 KinEng = 631.9611 Temp = 292.8313 -PotEng = -3977.6793 E_bond = 0.2582 E_angle = 0.4183 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.6989 -E_coul = 27046.1988 E_long = -31743.2535 Press = -935.5322 -Volume = 11103.3861 ----------------- Step 750000 ----- CPU = 4099.0378 (sec) ---------------- -TotEng = -3300.0624 KinEng = 645.9597 Temp = 299.3178 -PotEng = -3946.0220 E_bond = 0.1103 E_angle = 0.9901 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 650.0242 -E_coul = 27142.2460 E_long = -31739.3926 Press = -1742.4544 -Volume = 10934.3898 ----------------- Step 755000 ----- CPU = 4126.4265 (sec) ---------------- -TotEng = -3282.6041 KinEng = 642.1315 Temp = 297.5439 -PotEng = -3924.7356 E_bond = 0.2027 E_angle = 0.7823 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 816.0244 -E_coul = 26999.1814 E_long = -31740.9263 Press = 1258.3790 -Volume = 11235.3073 ----------------- Step 760000 ----- CPU = 4153.9824 (sec) ---------------- -TotEng = -3232.3453 KinEng = 649.2725 Temp = 300.8529 -PotEng = -3881.6178 E_bond = 0.5102 E_angle = 0.6134 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.3421 -E_coul = 27108.9748 E_long = -31736.0583 Press = 217.5993 -Volume = 11197.9486 ----------------- Step 765000 ----- CPU = 4181.2667 (sec) ---------------- -TotEng = -3307.8064 KinEng = 651.3492 Temp = 301.8152 -PotEng = -3959.1557 E_bond = 0.0214 E_angle = 0.4790 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.0834 -E_coul = 27000.5927 E_long = -31739.3322 Press = 751.2315 -Volume = 10962.6179 ----------------- Step 770000 ----- CPU = 4208.3551 (sec) ---------------- -TotEng = -3309.4154 KinEng = 645.4747 Temp = 299.0931 -PotEng = -3954.8901 E_bond = 0.1936 E_angle = 1.1504 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.0530 -E_coul = 27047.8759 E_long = -31741.1630 Press = 96.7682 -Volume = 10890.9232 ----------------- Step 775000 ----- CPU = 4236.0568 (sec) ---------------- -TotEng = -3252.9124 KinEng = 663.9265 Temp = 307.6431 -PotEng = -3916.8389 E_bond = 0.4822 E_angle = 0.3450 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.4230 -E_coul = 27089.7668 E_long = -31740.8558 Press = 110.9046 -Volume = 10967.6785 ----------------- Step 780000 ----- CPU = 4263.4871 (sec) ---------------- -TotEng = -3338.2424 KinEng = 652.4462 Temp = 302.3234 -PotEng = -3990.6886 E_bond = 0.2195 E_angle = 0.7588 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.7758 -E_coul = 26955.3918 E_long = -31739.8345 Press = 222.3525 -Volume = 11152.0733 ----------------- Step 785000 ----- CPU = 4291.1102 (sec) ---------------- -TotEng = -3400.7786 KinEng = 653.0691 Temp = 302.6121 -PotEng = -4053.8478 E_bond = 0.0774 E_angle = 0.3908 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.8152 -E_coul = 26896.1508 E_long = -31740.2820 Press = 220.9963 -Volume = 10926.1927 ----------------- Step 790000 ----- CPU = 4319.1526 (sec) ---------------- -TotEng = -3317.6838 KinEng = 655.6294 Temp = 303.7985 -PotEng = -3973.3132 E_bond = 0.1476 E_angle = 0.4725 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.3983 -E_coul = 27031.2945 E_long = -31741.6261 Press = -335.7418 -Volume = 10901.0166 ----------------- Step 795000 ----- CPU = 4347.0843 (sec) ---------------- -TotEng = -3363.3917 KinEng = 632.6070 Temp = 293.1306 -PotEng = -3995.9987 E_bond = 0.0893 E_angle = 0.8776 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.5159 -E_coul = 27017.7316 E_long = -31742.2131 Press = -406.5953 -Volume = 10765.5417 +---------------- Step 700000 ----- CPU = 7568.9364 (sec) ---------------- +TotEng = -3217.0031 KinEng = 679.2256 Temp = 314.7322 +PotEng = -3896.2288 E_bond = 0.1493 E_angle = 1.3250 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.2405 +E_coul = 27132.7499 E_long = -31788.6935 Press = 912.2805 +Volume = 10846.6258 +---------------- Step 705000 ----- CPU = 7620.0116 (sec) ---------------- +TotEng = -3294.0433 KinEng = 677.6658 Temp = 314.0095 +PotEng = -3971.7091 E_bond = 0.1268 E_angle = 0.3780 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.5086 +E_coul = 27083.7339 E_long = -31788.4563 Press = -243.7789 +Volume = 10906.5036 +---------------- Step 710000 ----- CPU = 7671.6388 (sec) ---------------- +TotEng = -3304.9648 KinEng = 633.7775 Temp = 293.6730 +PotEng = -3938.7424 E_bond = 0.2731 E_angle = 0.7729 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.2525 +E_coul = 27131.1767 E_long = -31788.2176 Press = -496.9016 +Volume = 11094.7687 +---------------- Step 715000 ----- CPU = 7720.6541 (sec) ---------------- +TotEng = -3297.2758 KinEng = 636.0344 Temp = 294.7187 +PotEng = -3933.3102 E_bond = 0.3507 E_angle = 0.4682 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.7741 +E_coul = 27082.0674 E_long = -31788.9706 Press = 909.3768 +Volume = 10717.7334 +---------------- Step 720000 ----- CPU = 7772.0946 (sec) ---------------- +TotEng = -3358.4279 KinEng = 634.5487 Temp = 294.0303 +PotEng = -3992.9767 E_bond = 0.1228 E_angle = 0.6535 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.6249 +E_coul = 27033.2363 E_long = -31788.6142 Press = -203.7061 +Volume = 11062.9813 +---------------- Step 725000 ----- CPU = 7827.8315 (sec) ---------------- +TotEng = -3273.7622 KinEng = 648.0850 Temp = 300.3026 +PotEng = -3921.8473 E_bond = 0.0643 E_angle = 1.0307 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 830.8892 +E_coul = 27032.3411 E_long = -31786.1726 Press = 1973.2144 +Volume = 10860.9264 +---------------- Step 730000 ----- CPU = 7874.9146 (sec) ---------------- +TotEng = -3341.8103 KinEng = 637.5900 Temp = 295.4396 +PotEng = -3979.4003 E_bond = 0.1386 E_angle = 0.9444 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.7774 +E_coul = 27028.7653 E_long = -31791.0260 Press = 256.4915 +Volume = 11163.4479 +---------------- Step 735000 ----- CPU = 7930.9346 (sec) ---------------- +TotEng = -3289.0544 KinEng = 647.7259 Temp = 300.1362 +PotEng = -3936.7804 E_bond = 0.3410 E_angle = 0.7877 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.1750 +E_coul = 27143.7249 E_long = -31788.8090 Press = -875.2039 +Volume = 11212.8630 +---------------- Step 740000 ----- CPU = 7985.0603 (sec) ---------------- +TotEng = -3358.1822 KinEng = 644.4884 Temp = 298.6360 +PotEng = -4002.6706 E_bond = 0.2206 E_angle = 0.3686 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.7510 +E_coul = 27019.5482 E_long = -31789.5590 Press = -296.8295 +Volume = 11087.4974 +---------------- Step 745000 ----- CPU = 8040.6277 (sec) ---------------- +TotEng = -3322.8226 KinEng = 640.4921 Temp = 296.7843 +PotEng = -3963.3148 E_bond = 0.5264 E_angle = 0.6981 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.9409 +E_coul = 27108.3969 E_long = -31790.8771 Press = -873.1344 +Volume = 11036.6057 +---------------- Step 750000 ----- CPU = 8097.3819 (sec) ---------------- +TotEng = -3261.5080 KinEng = 656.8743 Temp = 304.3753 +PotEng = -3918.3823 E_bond = 0.1153 E_angle = 1.5260 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.9149 +E_coul = 27126.5088 E_long = -31786.4472 Press = 279.7475 +Volume = 11018.0680 +---------------- Step 755000 ----- CPU = 8153.2470 (sec) ---------------- +TotEng = -3358.9061 KinEng = 612.3912 Temp = 283.7632 +PotEng = -3971.2973 E_bond = 0.1262 E_angle = 1.0987 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 673.8608 +E_coul = 27141.5018 E_long = -31787.8849 Press = -1651.4391 +Volume = 11149.7921 +---------------- Step 760000 ----- CPU = 8208.8540 (sec) ---------------- +TotEng = -3322.4022 KinEng = 626.7835 Temp = 290.4321 +PotEng = -3949.1857 E_bond = 0.5796 E_angle = 0.8296 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.0486 +E_coul = 27072.9916 E_long = -31788.6352 Press = 416.4106 +Volume = 10915.9107 +---------------- Step 765000 ----- CPU = 8263.0394 (sec) ---------------- +TotEng = -3312.1873 KinEng = 661.6537 Temp = 306.5899 +PotEng = -3973.8410 E_bond = 0.2456 E_angle = 0.3815 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.7960 +E_coul = 27055.0157 E_long = -31788.2798 Press = 368.4283 +Volume = 10859.9959 +---------------- Step 770000 ----- CPU = 8318.6818 (sec) ---------------- +TotEng = -3340.0380 KinEng = 631.4028 Temp = 292.5726 +PotEng = -3971.4409 E_bond = 0.1195 E_angle = 0.7137 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.5057 +E_coul = 27041.6851 E_long = -31786.4649 Press = 85.3901 +Volume = 11129.1839 +---------------- Step 775000 ----- CPU = 8374.4903 (sec) ---------------- +TotEng = -3297.4967 KinEng = 651.8676 Temp = 302.0554 +PotEng = -3949.3643 E_bond = 0.1697 E_angle = 0.6461 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.2546 +E_coul = 27044.5097 E_long = -31782.9444 Press = 874.4362 +Volume = 11071.9584 +---------------- Step 780000 ----- CPU = 8430.1874 (sec) ---------------- +TotEng = -3258.9155 KinEng = 658.9523 Temp = 305.3382 +PotEng = -3917.8677 E_bond = 0.5309 E_angle = 0.5200 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.0800 +E_coul = 27148.9348 E_long = -31785.9335 Press = -513.2991 +Volume = 11125.6528 +---------------- Step 785000 ----- CPU = 8485.0735 (sec) ---------------- +TotEng = -3282.6124 KinEng = 661.2103 Temp = 306.3845 +PotEng = -3943.8227 E_bond = 0.3054 E_angle = 0.6742 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 661.9576 +E_coul = 27180.7269 E_long = -31787.4869 Press = -1814.9670 +Volume = 11195.7901 +---------------- Step 790000 ----- CPU = 8539.5807 (sec) ---------------- +TotEng = -3306.8918 KinEng = 659.1126 Temp = 305.4125 +PotEng = -3966.0044 E_bond = 0.3251 E_angle = 0.5274 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.2890 +E_coul = 27052.5946 E_long = -31785.7406 Press = 725.9066 +Volume = 10798.9775 +---------------- Step 795000 ----- CPU = 8595.7551 (sec) ---------------- +TotEng = -3384.9481 KinEng = 611.3216 Temp = 283.2676 +PotEng = -3996.2697 E_bond = 0.1681 E_angle = 0.2993 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.2936 +E_coul = 27083.0548 E_long = -31787.0856 Press = -864.2662 +Volume = 10780.9654 adapt lambda = 0.4 q1 = -0.096 q2 = 0.024 ----------------- Step 800000 ----- CPU = 4375.2079 (sec) ---------------- -TotEng = -3295.8997 KinEng = 628.3422 Temp = 291.1544 -PotEng = -3924.2419 E_bond = 0.2015 E_angle = 0.6714 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.9875 -E_coul = 27069.5538 E_long = -31740.6562 Press = 692.4784 -Volume = 10823.4229 ----------------- Step 805000 ----- CPU = 4401.0098 (sec) ---------------- -TotEng = -3323.2636 KinEng = 664.7886 Temp = 308.0426 -PotEng = -3988.0523 E_bond = 0.1334 E_angle = 0.5692 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.6991 -E_coul = 27015.5363 E_long = -31739.9904 Press = -481.7047 -Volume = 11026.3337 ----------------- Step 810000 ----- CPU = 4426.5517 (sec) ---------------- -TotEng = -3278.6951 KinEng = 667.7359 Temp = 309.4082 -PotEng = -3946.4309 E_bond = 0.1805 E_angle = 0.5254 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 810.5715 -E_coul = 26983.9181 E_long = -31741.6264 Press = 1299.2931 -Volume = 11001.6509 ----------------- Step 815000 ----- CPU = 4452.3651 (sec) ---------------- -TotEng = -3257.9003 KinEng = 671.1292 Temp = 310.9806 -PotEng = -3929.0295 E_bond = 0.1000 E_angle = 0.3849 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.8073 -E_coul = 27092.2983 E_long = -31741.6200 Press = 178.2868 -Volume = 10701.7803 ----------------- Step 820000 ----- CPU = 4478.5726 (sec) ---------------- -TotEng = -3305.8631 KinEng = 638.1402 Temp = 295.6945 -PotEng = -3944.0033 E_bond = 0.1338 E_angle = 0.4717 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.9360 -E_coul = 27063.9776 E_long = -31739.5224 Press = 47.8557 -Volume = 10719.1907 ----------------- Step 825000 ----- CPU = 4506.3233 (sec) ---------------- -TotEng = -3357.1547 KinEng = 611.6910 Temp = 283.4388 -PotEng = -3968.8457 E_bond = 0.0944 E_angle = 0.5477 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.1870 -E_coul = 27018.1409 E_long = -31738.8157 Press = -395.8383 -Volume = 11284.4425 ----------------- Step 830000 ----- CPU = 4534.2517 (sec) ---------------- -TotEng = -3266.4824 KinEng = 658.6785 Temp = 305.2113 -PotEng = -3925.1609 E_bond = 0.0743 E_angle = 0.7380 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.9597 -E_coul = 27041.7963 E_long = -31740.7291 Press = 883.0743 -Volume = 10984.3709 ----------------- Step 835000 ----- CPU = 4560.8838 (sec) ---------------- -TotEng = -3308.1382 KinEng = 665.3740 Temp = 308.3138 -PotEng = -3973.5121 E_bond = 0.1360 E_angle = 0.7309 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.0534 -E_coul = 27006.2482 E_long = -31739.6807 Press = 196.5362 -Volume = 10947.9992 ----------------- Step 840000 ----- CPU = 4588.0338 (sec) ---------------- -TotEng = -3283.5004 KinEng = 650.9144 Temp = 301.6137 -PotEng = -3934.4148 E_bond = 0.2081 E_angle = 0.7955 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.7854 -E_coul = 27087.5249 E_long = -31741.7287 Press = -477.6416 -Volume = 11120.0367 ----------------- Step 845000 ----- CPU = 4615.0949 (sec) ---------------- -TotEng = -3312.8693 KinEng = 630.2295 Temp = 292.0289 -PotEng = -3943.0988 E_bond = 0.1760 E_angle = 0.6557 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.4113 -E_coul = 27000.1627 E_long = -31741.5044 Press = 1105.7072 -Volume = 10927.7684 ----------------- Step 850000 ----- CPU = 4641.9823 (sec) ---------------- -TotEng = -3271.1785 KinEng = 640.5996 Temp = 296.8341 -PotEng = -3911.7782 E_bond = 0.0409 E_angle = 0.8462 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.3966 -E_coul = 27094.4270 E_long = -31741.4889 Press = 333.7361 -Volume = 10875.3324 ----------------- Step 855000 ----- CPU = 4668.7432 (sec) ---------------- -TotEng = -3316.5090 KinEng = 631.4310 Temp = 292.5857 -PotEng = -3947.9401 E_bond = 0.1682 E_angle = 0.4684 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.0201 -E_coul = 27054.4357 E_long = -31742.0325 Press = -8.6594 -Volume = 10890.9295 ----------------- Step 860000 ----- CPU = 4696.2166 (sec) ---------------- -TotEng = -3295.4211 KinEng = 633.6496 Temp = 293.6137 -PotEng = -3929.0707 E_bond = 0.1376 E_angle = 0.6826 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.4032 -E_coul = 27051.2774 E_long = -31740.5715 Press = 531.8652 -Volume = 10927.1754 ----------------- Step 865000 ----- CPU = 4723.0967 (sec) ---------------- -TotEng = -3293.9264 KinEng = 621.8492 Temp = 288.1458 -PotEng = -3915.7756 E_bond = 0.1743 E_angle = 0.3565 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.8294 -E_coul = 27054.5980 E_long = -31740.7337 Press = 1082.5481 -Volume = 10850.0861 ----------------- Step 870000 ----- CPU = 4750.2165 (sec) ---------------- -TotEng = -3307.6216 KinEng = 636.2562 Temp = 294.8215 -PotEng = -3943.8778 E_bond = 0.1517 E_angle = 1.3250 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.4389 -E_coul = 27028.4181 E_long = -31738.2115 Press = 808.6917 -Volume = 10691.0926 ----------------- Step 875000 ----- CPU = 4777.2177 (sec) ---------------- -TotEng = -3296.9563 KinEng = 664.9581 Temp = 308.1211 -PotEng = -3961.9144 E_bond = 0.2867 E_angle = 1.2224 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.1514 -E_coul = 27049.8516 E_long = -31742.4266 Press = -307.4028 -Volume = 10970.6108 ----------------- Step 880000 ----- CPU = 4804.3852 (sec) ---------------- -TotEng = -3279.5100 KinEng = 645.1112 Temp = 298.9246 -PotEng = -3924.6212 E_bond = 0.2457 E_angle = 0.5266 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.3849 -E_coul = 27087.3690 E_long = -31738.1474 Press = 383.9678 -Volume = 10797.1570 ----------------- Step 885000 ----- CPU = 4831.9382 (sec) ---------------- -TotEng = -3319.1889 KinEng = 663.9759 Temp = 307.6660 -PotEng = -3983.1649 E_bond = 0.2428 E_angle = 0.7806 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.9397 -E_coul = 27026.0305 E_long = -31741.1585 Press = -95.8475 -Volume = 10727.7151 ----------------- Step 890000 ----- CPU = 4858.9915 (sec) ---------------- -TotEng = -3285.5032 KinEng = 650.8237 Temp = 301.5717 -PotEng = -3936.3270 E_bond = 0.6665 E_angle = 0.5438 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.3567 -E_coul = 27089.5427 E_long = -31740.4366 Press = -396.3907 -Volume = 11032.7314 ----------------- Step 895000 ----- CPU = 4886.3612 (sec) ---------------- -TotEng = -3344.7326 KinEng = 628.9205 Temp = 291.4223 -PotEng = -3973.6530 E_bond = 0.2088 E_angle = 1.1147 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.7918 -E_coul = 27008.0984 E_long = -31742.8668 Press = 33.9701 -Volume = 10969.9957 +---------------- Step 800000 ----- CPU = 8651.6318 (sec) ---------------- +TotEng = -3277.3901 KinEng = 662.0178 Temp = 306.7586 +PotEng = -3939.4079 E_bond = 0.2345 E_angle = 0.6891 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.9246 +E_coul = 27074.2265 E_long = -31789.4825 Press = 675.9480 +Volume = 10952.0507 +---------------- Step 805000 ----- CPU = 8702.9510 (sec) ---------------- +TotEng = -3319.4741 KinEng = 654.0524 Temp = 303.0677 +PotEng = -3973.5265 E_bond = 0.4642 E_angle = 0.5009 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.5197 +E_coul = 27009.1691 E_long = -31789.1803 Press = 1232.1617 +Volume = 10910.8688 +---------------- Step 810000 ----- CPU = 8753.5035 (sec) ---------------- +TotEng = -3276.7631 KinEng = 655.7413 Temp = 303.8503 +PotEng = -3932.5044 E_bond = 0.3204 E_angle = 0.6235 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.0267 +E_coul = 27099.4852 E_long = -31789.9603 Press = 691.8649 +Volume = 10914.0041 +---------------- Step 815000 ----- CPU = 8805.5818 (sec) ---------------- +TotEng = -3307.4804 KinEng = 649.5808 Temp = 300.9957 +PotEng = -3957.0612 E_bond = 0.2799 E_angle = 1.1854 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.6243 +E_coul = 27117.4942 E_long = -31788.6450 Press = -494.3504 +Volume = 10868.0888 +---------------- Step 820000 ----- CPU = 8855.8408 (sec) ---------------- +TotEng = -3340.4419 KinEng = 621.1159 Temp = 287.8060 +PotEng = -3961.5578 E_bond = 0.4558 E_angle = 0.5496 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.4666 +E_coul = 27080.8048 E_long = -31787.8347 Press = 187.3428 +Volume = 10855.6817 +---------------- Step 825000 ----- CPU = 8911.1444 (sec) ---------------- +TotEng = -3339.9061 KinEng = 609.3683 Temp = 282.3625 +PotEng = -3949.2744 E_bond = 0.3393 E_angle = 1.1833 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.2929 +E_coul = 27102.2996 E_long = -31786.3895 Press = -399.6884 +Volume = 11007.9623 +---------------- Step 830000 ----- CPU = 8967.2117 (sec) ---------------- +TotEng = -3278.1011 KinEng = 651.4432 Temp = 301.8587 +PotEng = -3929.5442 E_bond = 0.1625 E_angle = 0.6956 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.7619 +E_coul = 27075.5275 E_long = -31787.6917 Press = 1181.6833 +Volume = 10802.5414 +---------------- Step 835000 ----- CPU = 9021.6502 (sec) ---------------- +TotEng = -3296.6351 KinEng = 644.4004 Temp = 298.5953 +PotEng = -3941.0355 E_bond = 0.0947 E_angle = 1.4128 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.1812 +E_coul = 27144.0837 E_long = -31788.8079 Press = -406.6592 +Volume = 10743.9067 +---------------- Step 840000 ----- CPU = 9077.9908 (sec) ---------------- +TotEng = -3269.0157 KinEng = 657.7252 Temp = 304.7696 +PotEng = -3926.7410 E_bond = 0.0691 E_angle = 1.6957 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.0671 +E_coul = 27119.1369 E_long = -31789.7097 Press = 79.3467 +Volume = 10974.6819 +---------------- Step 845000 ----- CPU = 9133.5566 (sec) ---------------- +TotEng = -3291.8646 KinEng = 662.4229 Temp = 306.9464 +PotEng = -3954.2875 E_bond = 0.2699 E_angle = 0.9750 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.1744 +E_coul = 27095.2758 E_long = -31786.9826 Press = -241.3484 +Volume = 11124.4622 +---------------- Step 850000 ----- CPU = 9188.0811 (sec) ---------------- +TotEng = -3335.2613 KinEng = 645.4212 Temp = 299.0683 +PotEng = -3980.6825 E_bond = 0.4345 E_angle = 1.4760 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.0980 +E_coul = 27106.5366 E_long = -31789.2277 Press = -1074.2234 +Volume = 11003.7961 +---------------- Step 855000 ----- CPU = 9242.2800 (sec) ---------------- +TotEng = -3268.5906 KinEng = 656.9753 Temp = 304.4221 +PotEng = -3925.5660 E_bond = 0.3079 E_angle = 1.9022 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.3951 +E_coul = 27148.6283 E_long = -31787.7994 Press = -731.3476 +Volume = 11168.0224 +---------------- Step 860000 ----- CPU = 9297.5907 (sec) ---------------- +TotEng = -3294.4197 KinEng = 659.2255 Temp = 305.4648 +PotEng = -3953.6452 E_bond = 0.0903 E_angle = 1.9625 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.3977 +E_coul = 27096.3623 E_long = -31787.4580 Press = -296.8278 +Volume = 11042.7100 +---------------- Step 865000 ----- CPU = 9353.1797 (sec) ---------------- +TotEng = -3260.6872 KinEng = 674.0183 Temp = 312.3193 +PotEng = -3934.7055 E_bond = 0.2464 E_angle = 1.7157 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.7474 +E_coul = 27069.4711 E_long = -31788.8861 Press = 1225.3801 +Volume = 10869.7333 +---------------- Step 870000 ----- CPU = 9408.2186 (sec) ---------------- +TotEng = -3340.2901 KinEng = 627.5866 Temp = 290.8043 +PotEng = -3967.8768 E_bond = 0.2520 E_angle = 1.2245 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.9125 +E_coul = 27102.7777 E_long = -31791.0435 Press = -458.0254 +Volume = 10894.7827 +---------------- Step 875000 ----- CPU = 9463.4014 (sec) ---------------- +TotEng = -3392.6303 KinEng = 641.8330 Temp = 297.4056 +PotEng = -4034.4634 E_bond = 0.1902 E_angle = 1.1827 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.2482 +E_coul = 27037.7537 E_long = -31790.8381 Press = -1017.9522 +Volume = 10890.8156 +---------------- Step 880000 ----- CPU = 9519.0730 (sec) ---------------- +TotEng = -3361.7052 KinEng = 640.6567 Temp = 296.8606 +PotEng = -4002.3619 E_bond = 0.1608 E_angle = 2.1361 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.5838 +E_coul = 27006.5917 E_long = -31788.8343 Press = 229.3726 +Volume = 11009.0870 +---------------- Step 885000 ----- CPU = 9574.2085 (sec) ---------------- +TotEng = -3275.8331 KinEng = 641.2676 Temp = 297.1436 +PotEng = -3917.1007 E_bond = 0.2790 E_angle = 1.6801 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.2622 +E_coul = 27076.8539 E_long = -31786.1759 Press = 1138.8214 +Volume = 11123.6040 +---------------- Step 890000 ----- CPU = 9630.2762 (sec) ---------------- +TotEng = -3356.3729 KinEng = 639.8434 Temp = 296.4837 +PotEng = -3996.2162 E_bond = 0.2238 E_angle = 0.6979 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.9020 +E_coul = 27055.2476 E_long = -31788.2875 Press = -307.9895 +Volume = 10905.8936 +---------------- Step 895000 ----- CPU = 9686.5055 (sec) ---------------- +TotEng = -3333.3759 KinEng = 602.8133 Temp = 279.3251 +PotEng = -3936.1892 E_bond = 0.2143 E_angle = 1.3661 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.3233 +E_coul = 27126.9024 E_long = -31788.9953 Press = -442.9180 +Volume = 11044.0725 adapt lambda = 0.45 q1 = -0.108 q2 = 0.027 ----------------- Step 900000 ----- CPU = 4913.1180 (sec) ---------------- -TotEng = -3239.2897 KinEng = 668.0708 Temp = 309.5634 -PotEng = -3907.3606 E_bond = 0.1237 E_angle = 0.6573 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.4911 -E_coul = 27111.6303 E_long = -31741.2630 Press = 171.2113 -Volume = 10895.9177 ----------------- Step 905000 ----- CPU = 4939.0022 (sec) ---------------- -TotEng = -3285.9489 KinEng = 635.2759 Temp = 294.3673 -PotEng = -3921.2248 E_bond = 0.1935 E_angle = 0.3038 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.6785 -E_coul = 27090.5921 E_long = -31737.9927 Press = 196.3705 -Volume = 10865.4015 ----------------- Step 910000 ----- CPU = 4964.3707 (sec) ---------------- -TotEng = -3413.9167 KinEng = 606.6748 Temp = 281.1144 -PotEng = -4020.5915 E_bond = 0.1297 E_angle = 0.6005 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.6670 -E_coul = 26969.4055 E_long = -31742.3943 Press = -350.3137 -Volume = 10861.7809 ----------------- Step 915000 ----- CPU = 4989.7608 (sec) ---------------- -TotEng = -3305.7611 KinEng = 642.5704 Temp = 297.7473 -PotEng = -3948.3315 E_bond = 0.3183 E_angle = 0.9017 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.2629 -E_coul = 27049.1642 E_long = -31737.9786 Press = -489.6423 -Volume = 11145.0273 ----------------- Step 920000 ----- CPU = 5014.6528 (sec) ---------------- -TotEng = -3298.5966 KinEng = 637.5812 Temp = 295.4355 -PotEng = -3936.1778 E_bond = 0.1706 E_angle = 0.4777 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.3827 -E_coul = 27070.9875 E_long = -31741.1962 Press = -301.2865 -Volume = 11101.2768 ----------------- Step 925000 ----- CPU = 5041.5259 (sec) ---------------- -TotEng = -3235.2536 KinEng = 647.0490 Temp = 299.8226 -PotEng = -3882.3026 E_bond = 0.1986 E_angle = 1.0956 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.4168 -E_coul = 27148.3627 E_long = -31738.3762 Press = -311.6288 -Volume = 11040.8434 ----------------- Step 930000 ----- CPU = 5068.3708 (sec) ---------------- -TotEng = -3291.3319 KinEng = 641.6262 Temp = 297.3098 -PotEng = -3932.9581 E_bond = 0.0712 E_angle = 0.3829 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.2128 -E_coul = 27079.4993 E_long = -31741.1242 Press = -171.1573 -Volume = 10926.5265 ----------------- Step 935000 ----- CPU = 5095.1370 (sec) ---------------- -TotEng = -3295.9781 KinEng = 664.3391 Temp = 307.8343 -PotEng = -3960.3173 E_bond = 0.0133 E_angle = 0.6813 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.4537 -E_coul = 27068.4021 E_long = -31739.8677 Press = -618.5958 -Volume = 10933.5197 ----------------- Step 940000 ----- CPU = 5122.9997 (sec) ---------------- -TotEng = -3284.0760 KinEng = 653.2453 Temp = 302.6937 -PotEng = -3937.3213 E_bond = 0.1231 E_angle = 0.9628 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.8460 -E_coul = 27076.1785 E_long = -31742.4316 Press = 207.6213 -Volume = 10891.9283 ----------------- Step 945000 ----- CPU = 5150.3635 (sec) ---------------- -TotEng = -3310.6328 KinEng = 639.6526 Temp = 296.3953 -PotEng = -3950.2853 E_bond = 0.0353 E_angle = 0.8966 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.0576 -E_coul = 27082.1106 E_long = -31740.3855 Press = -582.2579 -Volume = 10951.1062 ----------------- Step 950000 ----- CPU = 5177.3729 (sec) ---------------- -TotEng = -3248.0258 KinEng = 668.7532 Temp = 309.8796 -PotEng = -3916.7790 E_bond = 0.0333 E_angle = 0.8993 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.1528 -E_coul = 27101.5220 E_long = -31741.3864 Press = -72.5509 -Volume = 10882.6641 ----------------- Step 955000 ----- CPU = 5204.8685 (sec) ---------------- -TotEng = -3299.7540 KinEng = 641.9087 Temp = 297.4407 -PotEng = -3941.6628 E_bond = 0.1245 E_angle = 0.5428 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.8527 -E_coul = 27025.6005 E_long = -31738.7832 Press = 153.5332 -Volume = 11170.4132 ----------------- Step 960000 ----- CPU = 5231.3780 (sec) ---------------- -TotEng = -3273.7369 KinEng = 673.6504 Temp = 312.1488 -PotEng = -3947.3873 E_bond = 0.1322 E_angle = 1.1261 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.7961 -E_coul = 27033.6236 E_long = -31744.0653 Press = 101.1181 -Volume = 11116.1673 ----------------- Step 965000 ----- CPU = 5258.2131 (sec) ---------------- -TotEng = -3278.4573 KinEng = 665.3392 Temp = 308.2977 -PotEng = -3943.7965 E_bond = 0.1774 E_angle = 0.4223 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.1441 -E_coul = 27089.7817 E_long = -31742.3221 Press = -346.5965 -Volume = 10830.5274 ----------------- Step 970000 ----- CPU = 5285.1330 (sec) ---------------- -TotEng = -3273.3544 KinEng = 653.4200 Temp = 302.7747 -PotEng = -3926.7743 E_bond = 0.4536 E_angle = 0.3847 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.6165 -E_coul = 27046.8323 E_long = -31739.0614 Press = 430.5572 -Volume = 11094.3368 ----------------- Step 975000 ----- CPU = 5312.1249 (sec) ---------------- -TotEng = -3315.6810 KinEng = 644.4296 Temp = 298.6088 -PotEng = -3960.1107 E_bond = 0.1266 E_angle = 0.8017 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.9678 -E_coul = 27086.4523 E_long = -31739.4590 Press = -1078.8788 -Volume = 11209.0116 ----------------- Step 980000 ----- CPU = 5338.8044 (sec) ---------------- -TotEng = -3255.4620 KinEng = 659.8633 Temp = 305.7603 -PotEng = -3915.3253 E_bond = 0.1699 E_angle = 0.5964 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.8763 -E_coul = 27047.9943 E_long = -31735.9620 Press = 812.8172 -Volume = 11000.6526 ----------------- Step 985000 ----- CPU = 5365.9846 (sec) ---------------- -TotEng = -3312.4679 KinEng = 632.7695 Temp = 293.2059 -PotEng = -3945.2374 E_bond = 0.1912 E_angle = 0.4814 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.2822 -E_coul = 27056.4255 E_long = -31741.6178 Press = -31.5720 -Volume = 11023.7375 ----------------- Step 990000 ----- CPU = 5392.9186 (sec) ---------------- -TotEng = -3298.8541 KinEng = 650.3788 Temp = 301.3655 -PotEng = -3949.2328 E_bond = 0.1777 E_angle = 0.6989 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.7216 -E_coul = 27059.9555 E_long = -31741.7866 Press = -32.8818 -Volume = 10833.4547 ----------------- Step 995000 ----- CPU = 5421.0798 (sec) ---------------- -TotEng = -3351.0410 KinEng = 604.9959 Temp = 280.3364 -PotEng = -3956.0369 E_bond = 0.0583 E_angle = 0.8934 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 816.8203 -E_coul = 26966.5003 E_long = -31740.3092 Press = 1080.0433 -Volume = 10978.3113 +---------------- Step 900000 ----- CPU = 9740.7449 (sec) ---------------- +TotEng = -3304.8370 KinEng = 650.3896 Temp = 301.3705 +PotEng = -3955.2266 E_bond = 0.5269 E_angle = 3.2417 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.5702 +E_coul = 27054.8159 E_long = -31790.3812 Press = 434.9728 +Volume = 11111.8723 +---------------- Step 905000 ----- CPU = 9792.0496 (sec) ---------------- +TotEng = -3411.7343 KinEng = 635.6877 Temp = 294.5581 +PotEng = -4047.4220 E_bond = 0.1228 E_angle = 1.2947 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.7690 +E_coul = 26966.7438 E_long = -31787.3524 Press = 55.7056 +Volume = 10726.5858 +---------------- Step 910000 ----- CPU = 9842.0933 (sec) ---------------- +TotEng = -3335.1031 KinEng = 628.9080 Temp = 291.4166 +PotEng = -3964.0111 E_bond = 0.3926 E_angle = 1.6721 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.8069 +E_coul = 27083.7568 E_long = -31788.6395 Press = -139.6697 +Volume = 10850.9236 +---------------- Step 915000 ----- CPU = 9894.0617 (sec) ---------------- +TotEng = -3243.4798 KinEng = 660.0597 Temp = 305.8513 +PotEng = -3903.5395 E_bond = 0.0318 E_angle = 0.4872 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.0558 +E_coul = 27183.0081 E_long = -31790.1224 Press = -462.8289 +Volume = 11133.4669 +---------------- Step 920000 ----- CPU = 9946.0126 (sec) ---------------- +TotEng = -3313.9021 KinEng = 647.5053 Temp = 300.0340 +PotEng = -3961.4074 E_bond = 1.3036 E_angle = 1.5327 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.6948 +E_coul = 27091.5779 E_long = -31786.5163 Press = 12.8854 +Volume = 10779.0194 +---------------- Step 925000 ----- CPU = 10000.5015 (sec) ---------------- +TotEng = -3303.0060 KinEng = 653.4905 Temp = 302.8074 +PotEng = -3956.4965 E_bond = 0.1566 E_angle = 1.0315 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.3152 +E_coul = 27054.4935 E_long = -31788.4934 Press = 508.5063 +Volume = 11172.2774 +---------------- Step 930000 ----- CPU = 10055.8664 (sec) ---------------- +TotEng = -3295.4003 KinEng = 639.1331 Temp = 296.1546 +PotEng = -3934.5334 E_bond = 0.2950 E_angle = 1.2139 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.1076 +E_coul = 27109.3092 E_long = -31789.4591 Press = 280.9056 +Volume = 10918.8729 +---------------- Step 935000 ----- CPU = 10111.4658 (sec) ---------------- +TotEng = -3265.4618 KinEng = 687.0924 Temp = 318.3775 +PotEng = -3952.5543 E_bond = 0.1803 E_angle = 1.4360 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.9597 +E_coul = 27115.0617 E_long = -31789.1919 Press = -614.9306 +Volume = 11046.7887 +---------------- Step 940000 ----- CPU = 10165.5299 (sec) ---------------- +TotEng = -3302.4704 KinEng = 664.2604 Temp = 307.7978 +PotEng = -3966.7308 E_bond = 0.2287 E_angle = 1.2835 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.3464 +E_coul = 27049.7261 E_long = -31788.3156 Press = 59.1931 +Volume = 11115.0000 +---------------- Step 945000 ----- CPU = 10219.3423 (sec) ---------------- +TotEng = -3222.3796 KinEng = 670.3013 Temp = 310.5969 +PotEng = -3892.6809 E_bond = 0.3526 E_angle = 0.7978 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 687.4389 +E_coul = 27207.7876 E_long = -31789.0578 Press = -592.9405 +Volume = 11071.7914 +---------------- Step 950000 ----- CPU = 10273.2753 (sec) ---------------- +TotEng = -3348.6326 KinEng = 624.9202 Temp = 289.5688 +PotEng = -3973.5528 E_bond = 0.2477 E_angle = 1.1225 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.7616 +E_coul = 27062.0718 E_long = -31787.7564 Press = -320.2929 +Volume = 11064.6455 +---------------- Step 955000 ----- CPU = 10328.7474 (sec) ---------------- +TotEng = -3375.0713 KinEng = 636.6621 Temp = 295.0096 +PotEng = -4011.7334 E_bond = 0.2801 E_angle = 1.1140 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.4535 +E_coul = 27021.3697 E_long = -31788.9507 Press = 152.9228 +Volume = 10690.8871 +---------------- Step 960000 ----- CPU = 10384.9964 (sec) ---------------- +TotEng = -3307.0977 KinEng = 648.5520 Temp = 300.5190 +PotEng = -3955.6497 E_bond = 0.1850 E_angle = 1.5141 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.0963 +E_coul = 27096.8088 E_long = -31786.2539 Press = -550.2331 +Volume = 11142.1490 +---------------- Step 965000 ----- CPU = 10437.6123 (sec) ---------------- +TotEng = -3290.7763 KinEng = 617.9604 Temp = 286.3438 +PotEng = -3908.7367 E_bond = 0.0946 E_angle = 1.2473 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.1689 +E_coul = 27147.4766 E_long = -31785.7240 Press = -219.6550 +Volume = 11162.3858 +---------------- Step 970000 ----- CPU = 10492.6075 (sec) ---------------- +TotEng = -3289.2196 KinEng = 645.4660 Temp = 299.0891 +PotEng = -3934.6856 E_bond = 0.3575 E_angle = 1.7221 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.6026 +E_coul = 27159.8699 E_long = -31788.2376 Press = -992.6378 +Volume = 11120.4602 +---------------- Step 975000 ----- CPU = 10548.3805 (sec) ---------------- +TotEng = -3274.8977 KinEng = 692.0960 Temp = 320.6960 +PotEng = -3966.9938 E_bond = 0.0492 E_angle = 0.7492 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.1195 +E_coul = 27068.7239 E_long = -31788.6356 Press = -104.1141 +Volume = 11020.8260 +---------------- Step 980000 ----- CPU = 10603.4942 (sec) ---------------- +TotEng = -3266.9237 KinEng = 668.6154 Temp = 309.8158 +PotEng = -3935.5391 E_bond = 0.7996 E_angle = 1.2809 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 673.8644 +E_coul = 27177.9277 E_long = -31789.4117 Press = -1165.3465 +Volume = 10992.9357 +---------------- Step 985000 ----- CPU = 10658.3528 (sec) ---------------- +TotEng = -3297.0181 KinEng = 615.0544 Temp = 284.9972 +PotEng = -3912.0725 E_bond = 0.2289 E_angle = 1.0159 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.8220 +E_coul = 27122.6934 E_long = -31785.8328 Press = 359.0478 +Volume = 11007.1483 +---------------- Step 990000 ----- CPU = 10714.1679 (sec) ---------------- +TotEng = -3278.1061 KinEng = 695.1851 Temp = 322.1274 +PotEng = -3973.2913 E_bond = 0.1129 E_angle = 1.2532 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 818.4670 +E_coul = 26996.3652 E_long = -31789.4896 Press = 1448.2628 +Volume = 10947.6394 +---------------- Step 995000 ----- CPU = 10769.8735 (sec) ---------------- +TotEng = -3320.0994 KinEng = 660.5926 Temp = 306.0982 +PotEng = -3980.6920 E_bond = 0.1866 E_angle = 1.5858 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.9280 +E_coul = 27026.3032 E_long = -31787.6956 Press = 735.7981 +Volume = 10850.7671 adapt lambda = 0.5 q1 = -0.12 q2 = 0.03 ----------------- Step 1000000 ----- CPU = 5448.8160 (sec) ---------------- -TotEng = -3267.2967 KinEng = 637.5862 Temp = 295.4378 -PotEng = -3904.8830 E_bond = 0.0683 E_angle = 1.4121 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.6050 -E_coul = 27063.9425 E_long = -31740.9109 Press = 1212.8290 -Volume = 10800.2400 ----------------- Step 1005000 ----- CPU = 5474.6895 (sec) ---------------- -TotEng = -3322.1844 KinEng = 626.3674 Temp = 290.2393 -PotEng = -3948.5518 E_bond = 0.1063 E_angle = 1.1263 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.6549 -E_coul = 27039.5581 E_long = -31740.9975 Press = 206.3080 -Volume = 10830.9183 ----------------- Step 1010000 ----- CPU = 5500.4377 (sec) ---------------- -TotEng = -3370.2804 KinEng = 631.3204 Temp = 292.5344 -PotEng = -4001.6008 E_bond = 0.0843 E_angle = 0.5640 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.6360 -E_coul = 26969.7720 E_long = -31741.6571 Press = 508.5073 -Volume = 10664.8108 ----------------- Step 1015000 ----- CPU = 5526.2707 (sec) ---------------- -TotEng = -3366.8562 KinEng = 611.9034 Temp = 283.5372 -PotEng = -3978.7596 E_bond = 0.0302 E_angle = 0.7616 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.9139 -E_coul = 27033.1023 E_long = -31743.5676 Press = -412.6724 -Volume = 10910.5627 ----------------- Step 1020000 ----- CPU = 5551.7823 (sec) ---------------- -TotEng = -3285.9448 KinEng = 634.2132 Temp = 293.8748 -PotEng = -3920.1580 E_bond = 0.0508 E_angle = 0.5800 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.6558 -E_coul = 27072.4057 E_long = -31737.8503 Press = 20.9808 -Volume = 11057.5762 ----------------- Step 1025000 ----- CPU = 5579.4243 (sec) ---------------- -TotEng = -3186.1889 KinEng = 674.0487 Temp = 312.3334 -PotEng = -3860.2376 E_bond = 0.1214 E_angle = 0.7082 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 681.1706 -E_coul = 27198.9424 E_long = -31741.1801 Press = -451.8001 -Volume = 10978.9259 ----------------- Step 1030000 ----- CPU = 5606.9312 (sec) ---------------- -TotEng = -3268.8005 KinEng = 649.0254 Temp = 300.7384 -PotEng = -3917.8259 E_bond = 0.5977 E_angle = 0.4121 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 654.1532 -E_coul = 27167.7607 E_long = -31740.7496 Press = -1833.5028 -Volume = 11118.4610 ----------------- Step 1035000 ----- CPU = 5634.6398 (sec) ---------------- -TotEng = -3300.5995 KinEng = 655.2452 Temp = 303.6204 -PotEng = -3955.8447 E_bond = 0.3363 E_angle = 0.6628 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.2531 -E_coul = 27015.4541 E_long = -31743.5509 Press = 777.5998 -Volume = 10836.3682 ----------------- Step 1040000 ----- CPU = 5661.8512 (sec) ---------------- -TotEng = -3293.7881 KinEng = 673.5089 Temp = 312.0833 -PotEng = -3967.2970 E_bond = 0.1746 E_angle = 1.0130 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.3940 -E_coul = 27004.5633 E_long = -31742.4420 Press = 443.0995 -Volume = 10997.7371 ----------------- Step 1045000 ----- CPU = 5689.4074 (sec) ---------------- -TotEng = -3304.4609 KinEng = 621.4099 Temp = 287.9422 -PotEng = -3925.8708 E_bond = 0.1266 E_angle = 0.5168 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.0873 -E_coul = 27096.6398 E_long = -31743.2413 Press = 76.7601 -Volume = 10767.3489 ----------------- Step 1050000 ----- CPU = 5717.1323 (sec) ---------------- -TotEng = -3273.2837 KinEng = 649.3820 Temp = 300.9036 -PotEng = -3922.6658 E_bond = 0.3487 E_angle = 0.9861 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.5268 -E_coul = 27063.8316 E_long = -31741.3590 Press = 335.3202 -Volume = 11052.8736 ----------------- Step 1055000 ----- CPU = 5745.0262 (sec) ---------------- -TotEng = -3265.1778 KinEng = 670.5065 Temp = 310.6920 -PotEng = -3935.6843 E_bond = 0.2427 E_angle = 0.5018 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.9939 -E_coul = 27049.9142 E_long = -31740.3369 Press = 155.6322 -Volume = 11144.4910 ----------------- Step 1060000 ----- CPU = 5772.5358 (sec) ---------------- -TotEng = -3285.2004 KinEng = 657.1456 Temp = 304.5010 -PotEng = -3942.3460 E_bond = 0.1359 E_angle = 0.5374 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.5544 -E_coul = 27013.0758 E_long = -31738.6496 Press = 402.9728 -Volume = 11263.2694 ----------------- Step 1065000 ----- CPU = 5799.9230 (sec) ---------------- -TotEng = -3379.7331 KinEng = 658.2947 Temp = 305.0335 -PotEng = -4038.0278 E_bond = 0.1046 E_angle = 0.2559 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 806.4067 -E_coul = 26899.3146 E_long = -31744.1097 Press = 637.5809 -Volume = 10798.2448 ----------------- Step 1070000 ----- CPU = 5827.6346 (sec) ---------------- -TotEng = -3296.0396 KinEng = 670.5093 Temp = 310.6933 -PotEng = -3966.5488 E_bond = 0.2977 E_angle = 0.9656 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.0703 -E_coul = 27040.7517 E_long = -31739.6341 Press = -526.4707 -Volume = 11070.4270 ----------------- Step 1075000 ----- CPU = 5855.4663 (sec) ---------------- -TotEng = -3355.2177 KinEng = 599.4380 Temp = 277.7611 -PotEng = -3954.6557 E_bond = 0.4287 E_angle = 0.6691 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.7657 -E_coul = 27043.7208 E_long = -31743.2400 Press = -173.4126 -Volume = 11019.2773 ----------------- Step 1080000 ----- CPU = 5883.4536 (sec) ---------------- -TotEng = -3327.6229 KinEng = 631.7655 Temp = 292.7407 -PotEng = -3959.3884 E_bond = 0.1907 E_angle = 2.3481 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.5682 -E_coul = 27053.3349 E_long = -31739.8302 Press = -644.7825 -Volume = 11018.0184 ----------------- Step 1085000 ----- CPU = 5910.9804 (sec) ---------------- -TotEng = -3227.3108 KinEng = 697.1573 Temp = 323.0412 -PotEng = -3924.4681 E_bond = 0.2009 E_angle = 1.5920 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.8742 -E_coul = 27033.6727 E_long = -31736.8079 Press = 1058.2920 -Volume = 10853.7950 ----------------- Step 1090000 ----- CPU = 5939.0979 (sec) ---------------- -TotEng = -3254.0016 KinEng = 623.7545 Temp = 289.0286 -PotEng = -3877.7561 E_bond = 1.1373 E_angle = 0.6034 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.6468 -E_coul = 27129.3564 E_long = -31740.4999 Press = 908.2142 -Volume = 10816.0822 ----------------- Step 1095000 ----- CPU = 5966.6626 (sec) ---------------- -TotEng = -3297.6367 KinEng = 623.5207 Temp = 288.9203 -PotEng = -3921.1574 E_bond = 0.5085 E_angle = 1.6807 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.4191 -E_coul = 27074.4517 E_long = -31740.2173 Press = 558.1540 -Volume = 10810.2556 +---------------- Step 1000000 ----- CPU = 10825.9774 (sec) ---------------- +TotEng = -3324.3519 KinEng = 659.7629 Temp = 305.7138 +PotEng = -3984.1147 E_bond = 0.2577 E_angle = 1.0191 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.5196 +E_coul = 27036.1246 E_long = -31789.0357 Press = 58.2207 +Volume = 11081.9918 +---------------- Step 1005000 ----- CPU = 10878.8534 (sec) ---------------- +TotEng = -3331.6220 KinEng = 646.7706 Temp = 299.6936 +PotEng = -3978.3926 E_bond = 0.2493 E_angle = 0.5906 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.6627 +E_coul = 27073.6688 E_long = -31788.5640 Press = -363.6099 +Volume = 10927.4670 +---------------- Step 1010000 ----- CPU = 10931.1079 (sec) ---------------- +TotEng = -3262.2585 KinEng = 644.7089 Temp = 298.7382 +PotEng = -3906.9674 E_bond = 0.2184 E_angle = 0.6500 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.0194 +E_coul = 27197.3470 E_long = -31788.2024 Press = -1155.3415 +Volume = 11145.2110 +---------------- Step 1015000 ----- CPU = 10984.3647 (sec) ---------------- +TotEng = -3251.7454 KinEng = 638.9184 Temp = 296.0551 +PotEng = -3890.6638 E_bond = 0.1191 E_angle = 0.4295 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.1514 +E_coul = 27150.5061 E_long = -31785.8700 Press = 206.5148 +Volume = 11191.6245 +---------------- Step 1020000 ----- CPU = 11035.6001 (sec) ---------------- +TotEng = -3281.0629 KinEng = 642.8048 Temp = 297.8559 +PotEng = -3923.8677 E_bond = 0.2097 E_angle = 0.7481 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.6892 +E_coul = 27152.9464 E_long = -31787.4613 Press = -241.7638 +Volume = 10999.3540 +---------------- Step 1025000 ----- CPU = 11089.6548 (sec) ---------------- +TotEng = -3293.8353 KinEng = 667.8071 Temp = 309.4412 +PotEng = -3961.6424 E_bond = 0.1209 E_angle = 0.4754 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.6936 +E_coul = 27111.4417 E_long = -31788.3739 Press = -613.1588 +Volume = 11101.0779 +---------------- Step 1030000 ----- CPU = 11146.6057 (sec) ---------------- +TotEng = -3256.6842 KinEng = 652.5039 Temp = 302.3502 +PotEng = -3909.1880 E_bond = 0.3967 E_angle = 0.5788 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.9010 +E_coul = 27130.3642 E_long = -31780.4287 Press = 392.0422 +Volume = 10894.0913 +---------------- Step 1035000 ----- CPU = 11202.1857 (sec) ---------------- +TotEng = -3303.8793 KinEng = 674.5432 Temp = 312.5625 +PotEng = -3978.4225 E_bond = 0.2042 E_angle = 0.7450 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.0328 +E_coul = 27026.4595 E_long = -31788.8640 Press = 364.1375 +Volume = 11163.0306 +---------------- Step 1040000 ----- CPU = 11257.5768 (sec) ---------------- +TotEng = -3319.4198 KinEng = 644.8406 Temp = 298.7992 +PotEng = -3964.2604 E_bond = 0.1606 E_angle = 0.7079 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.8506 +E_coul = 27096.6021 E_long = -31787.5816 Press = -872.6897 +Volume = 11163.8598 +---------------- Step 1045000 ----- CPU = 11314.1087 (sec) ---------------- +TotEng = -3283.3595 KinEng = 661.1955 Temp = 306.3776 +PotEng = -3944.5550 E_bond = 0.4351 E_angle = 0.8025 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.4328 +E_coul = 27082.9635 E_long = -31788.1889 Press = 560.3043 +Volume = 10764.1098 +---------------- Step 1050000 ----- CPU = 11370.1239 (sec) ---------------- +TotEng = -3246.6389 KinEng = 667.5454 Temp = 309.3200 +PotEng = -3914.1843 E_bond = 0.2121 E_angle = 0.7732 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.4261 +E_coul = 27165.0186 E_long = -31786.6143 Press = -281.1456 +Volume = 11085.7939 +---------------- Step 1055000 ----- CPU = 11426.0521 (sec) ---------------- +TotEng = -3268.8409 KinEng = 647.4990 Temp = 300.0311 +PotEng = -3916.3398 E_bond = 0.3605 E_angle = 1.3676 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.3448 +E_coul = 27128.8085 E_long = -31787.2213 Press = -131.7211 +Volume = 11083.6299 +---------------- Step 1060000 ----- CPU = 11481.7985 (sec) ---------------- +TotEng = -3300.7326 KinEng = 652.8138 Temp = 302.4938 +PotEng = -3953.5464 E_bond = 0.0415 E_angle = 0.4813 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 813.8723 +E_coul = 27021.5720 E_long = -31789.5135 Press = 1773.8091 +Volume = 10698.7879 +---------------- Step 1065000 ----- CPU = 11537.3089 (sec) ---------------- +TotEng = -3253.4009 KinEng = 633.3417 Temp = 293.4710 +PotEng = -3886.7427 E_bond = 0.1971 E_angle = 1.0702 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.8093 +E_coul = 27142.1068 E_long = -31784.9261 Press = 446.1194 +Volume = 11099.2808 +---------------- Step 1070000 ----- CPU = 11592.7445 (sec) ---------------- +TotEng = -3279.2949 KinEng = 665.9091 Temp = 308.5617 +PotEng = -3945.2040 E_bond = 0.3048 E_angle = 0.4309 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.2854 +E_coul = 27122.9062 E_long = -31787.1313 Press = -554.1350 +Volume = 10991.0092 +---------------- Step 1075000 ----- CPU = 11647.6924 (sec) ---------------- +TotEng = -3268.2498 KinEng = 680.3346 Temp = 315.2461 +PotEng = -3948.5843 E_bond = 0.2156 E_angle = 0.9264 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.1369 +E_coul = 27083.0324 E_long = -31788.8956 Press = 205.7084 +Volume = 11111.1090 +---------------- Step 1080000 ----- CPU = 11700.9790 (sec) ---------------- +TotEng = -3273.8415 KinEng = 673.6637 Temp = 312.1550 +PotEng = -3947.5053 E_bond = 0.6148 E_angle = 0.2811 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 665.1057 +E_coul = 27173.6857 E_long = -31787.1926 Press = -1747.3880 +Volume = 11112.5924 +---------------- Step 1085000 ----- CPU = 11756.5018 (sec) ---------------- +TotEng = -3348.6380 KinEng = 607.0541 Temp = 281.2901 +PotEng = -3955.6921 E_bond = 0.1432 E_angle = 0.5421 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.0782 +E_coul = 27089.1994 E_long = -31785.6551 Press = -22.1023 +Volume = 10903.1932 +---------------- Step 1090000 ----- CPU = 11811.6620 (sec) ---------------- +TotEng = -3308.5953 KinEng = 633.1751 Temp = 293.3938 +PotEng = -3941.7705 E_bond = 0.6257 E_angle = 0.7898 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.0298 +E_coul = 27072.9422 E_long = -31786.1580 Press = 928.7199 +Volume = 10750.0841 +---------------- Step 1095000 ----- CPU = 11865.9084 (sec) ---------------- +TotEng = -3248.0031 KinEng = 681.4997 Temp = 315.7860 +PotEng = -3929.5028 E_bond = 0.5458 E_angle = 0.4723 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.0989 +E_coul = 27130.0719 E_long = -31787.6918 Press = -511.4830 +Volume = 11348.6983 adapt lambda = 0.55 q1 = -0.132 q2 = 0.033 ----------------- Step 1100000 ----- CPU = 5994.6700 (sec) ---------------- -TotEng = -3355.3562 KinEng = 645.5019 Temp = 299.1057 -PotEng = -4000.8580 E_bond = 0.1698 E_angle = 2.4500 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.9808 -E_coul = 26974.3007 E_long = -31739.7593 Press = -109.5388 -Volume = 11042.7570 ----------------- Step 1105000 ----- CPU = 6020.5599 (sec) ---------------- -TotEng = -3262.4145 KinEng = 645.3295 Temp = 299.0258 -PotEng = -3907.7440 E_bond = 0.5359 E_angle = 1.3724 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.6884 -E_coul = 27125.8179 E_long = -31738.1586 Press = -883.3875 -Volume = 11258.5015 ----------------- Step 1110000 ----- CPU = 6046.2233 (sec) ---------------- -TotEng = -3302.9750 KinEng = 648.5689 Temp = 300.5268 -PotEng = -3951.5439 E_bond = 0.8309 E_angle = 1.3370 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.8344 -E_coul = 27022.5230 E_long = -31739.0693 Press = 289.7278 -Volume = 11136.8494 ----------------- Step 1115000 ----- CPU = 6072.1923 (sec) ---------------- -TotEng = -3323.3904 KinEng = 614.4193 Temp = 284.7030 -PotEng = -3937.8098 E_bond = 0.1780 E_angle = 1.4057 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.0862 -E_coul = 27017.7256 E_long = -31740.2052 Press = 584.8691 -Volume = 10981.9968 ----------------- Step 1120000 ----- CPU = 6097.9834 (sec) ---------------- -TotEng = -3291.2761 KinEng = 618.9428 Temp = 286.7990 -PotEng = -3910.2188 E_bond = 0.1754 E_angle = 1.6738 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.7109 -E_coul = 27114.2288 E_long = -31740.0077 Press = -479.1337 -Volume = 10996.7324 ----------------- Step 1125000 ----- CPU = 6125.7631 (sec) ---------------- -TotEng = -3297.9798 KinEng = 663.9065 Temp = 307.6338 -PotEng = -3961.8863 E_bond = 0.3787 E_angle = 1.7815 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.9881 -E_coul = 27048.2562 E_long = -31740.2908 Press = 29.2145 -Volume = 10771.5306 ----------------- Step 1130000 ----- CPU = 6153.5081 (sec) ---------------- -TotEng = -3268.7290 KinEng = 676.8439 Temp = 313.6286 -PotEng = -3945.5729 E_bond = 0.1888 E_angle = 2.1936 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.8594 -E_coul = 27033.9263 E_long = -31739.7410 Press = 628.5524 -Volume = 10901.6875 ----------------- Step 1135000 ----- CPU = 6181.1544 (sec) ---------------- -TotEng = -3278.6233 KinEng = 644.8018 Temp = 298.7813 -PotEng = -3923.4251 E_bond = 0.1835 E_angle = 0.6428 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.1133 -E_coul = 27102.0400 E_long = -31742.4046 Press = -43.4820 -Volume = 10920.8013 ----------------- Step 1140000 ----- CPU = 6208.7300 (sec) ---------------- -TotEng = -3255.9464 KinEng = 675.5738 Temp = 313.0401 -PotEng = -3931.5202 E_bond = 0.6534 E_angle = 1.0380 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.4261 -E_coul = 27102.3728 E_long = -31739.0104 Press = -853.7495 -Volume = 11334.3397 ----------------- Step 1145000 ----- CPU = 6236.3491 (sec) ---------------- -TotEng = -3333.4441 KinEng = 655.8162 Temp = 303.8850 -PotEng = -3989.2603 E_bond = 0.3946 E_angle = 1.3952 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.5725 -E_coul = 26976.8198 E_long = -31742.4423 Press = 299.5127 -Volume = 11030.5154 ----------------- Step 1150000 ----- CPU = 6263.6831 (sec) ---------------- -TotEng = -3266.7227 KinEng = 671.3487 Temp = 311.0823 -PotEng = -3938.0713 E_bond = 0.0089 E_angle = 1.7548 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.2962 -E_coul = 27046.1581 E_long = -31741.2893 Press = 350.4820 -Volume = 11004.8704 ----------------- Step 1155000 ----- CPU = 6291.4133 (sec) ---------------- -TotEng = -3349.0587 KinEng = 640.8130 Temp = 296.9330 -PotEng = -3989.8717 E_bond = 0.2771 E_angle = 0.3724 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.0207 -E_coul = 27018.5002 E_long = -31739.0422 Press = -490.3503 -Volume = 10990.6739 ----------------- Step 1160000 ----- CPU = 6320.0068 (sec) ---------------- -TotEng = -3292.4634 KinEng = 665.8045 Temp = 308.5133 -PotEng = -3958.2679 E_bond = 0.7057 E_angle = 1.0128 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.2367 -E_coul = 27041.4203 E_long = -31740.6435 Press = 147.7936 -Volume = 10889.1991 ----------------- Step 1165000 ----- CPU = 6348.0992 (sec) ---------------- -TotEng = -3264.6487 KinEng = 661.5842 Temp = 306.5577 -PotEng = -3926.2329 E_bond = 0.0696 E_angle = 0.9280 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.5204 -E_coul = 27081.8202 E_long = -31741.5711 Press = 213.3478 -Volume = 10912.5921 ----------------- Step 1170000 ----- CPU = 6375.9291 (sec) ---------------- -TotEng = -3271.1103 KinEng = 647.0333 Temp = 299.8153 -PotEng = -3918.1436 E_bond = 0.3726 E_angle = 0.3383 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 681.4046 -E_coul = 27142.1745 E_long = -31742.4336 Press = -732.2940 -Volume = 10961.8772 ----------------- Step 1175000 ----- CPU = 6403.0654 (sec) ---------------- -TotEng = -3276.8463 KinEng = 679.2931 Temp = 314.7635 -PotEng = -3956.1394 E_bond = 0.2694 E_angle = 0.4922 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.5563 -E_coul = 27084.9777 E_long = -31743.4350 Press = -837.9587 -Volume = 11114.8374 ----------------- Step 1180000 ----- CPU = 6430.1806 (sec) ---------------- -TotEng = -3283.0027 KinEng = 641.0166 Temp = 297.0273 -PotEng = -3924.0193 E_bond = 0.0155 E_angle = 1.6496 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.6535 -E_coul = 27110.0369 E_long = -31738.3748 Press = -749.1566 -Volume = 11230.4745 ----------------- Step 1185000 ----- CPU = 6457.3016 (sec) ---------------- -TotEng = -3258.6016 KinEng = 689.6511 Temp = 319.5630 -PotEng = -3948.2527 E_bond = 0.2917 E_angle = 0.5093 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.4661 -E_coul = 27025.6266 E_long = -31743.1464 Press = 443.1918 -Volume = 10992.3074 ----------------- Step 1190000 ----- CPU = 6484.4390 (sec) ---------------- -TotEng = -3329.5598 KinEng = 649.3858 Temp = 300.9054 -PotEng = -3978.9456 E_bond = 0.2473 E_angle = 2.5279 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.8340 -E_coul = 27009.1738 E_long = -31739.7286 Press = -359.5583 -Volume = 11242.5436 ----------------- Step 1195000 ----- CPU = 6511.6984 (sec) ---------------- -TotEng = -3291.8085 KinEng = 689.0308 Temp = 319.2756 -PotEng = -3980.8393 E_bond = 0.1927 E_angle = 2.1268 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.3796 -E_coul = 26957.9750 E_long = -31740.5133 Press = 912.1444 -Volume = 10980.7288 +---------------- Step 1100000 ----- CPU = 11920.4572 (sec) ---------------- +TotEng = -3329.5131 KinEng = 646.2058 Temp = 299.4318 +PotEng = -3975.7190 E_bond = 0.3751 E_angle = 0.6949 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.6861 +E_coul = 27049.1892 E_long = -31789.6643 Press = 431.0857 +Volume = 11009.1640 +---------------- Step 1105000 ----- CPU = 11971.6396 (sec) ---------------- +TotEng = -3297.2093 KinEng = 665.6420 Temp = 308.4380 +PotEng = -3962.8513 E_bond = 0.2323 E_angle = 0.6521 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.8462 +E_coul = 27026.3313 E_long = -31789.9132 Press = 1005.8304 +Volume = 10978.4645 +---------------- Step 1110000 ----- CPU = 12023.7711 (sec) ---------------- +TotEng = -3326.0860 KinEng = 611.9554 Temp = 283.5613 +PotEng = -3938.0414 E_bond = 0.2102 E_angle = 0.5825 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.0139 +E_coul = 27160.0085 E_long = -31788.8565 Press = -881.8958 +Volume = 11036.3298 +---------------- Step 1115000 ----- CPU = 12075.2245 (sec) ---------------- +TotEng = -3302.4745 KinEng = 652.9833 Temp = 302.5723 +PotEng = -3955.4579 E_bond = 0.2402 E_angle = 0.4046 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.3093 +E_coul = 27125.3267 E_long = -31790.7386 Press = -342.8144 +Volume = 10817.4745 +---------------- Step 1120000 ----- CPU = 12127.9585 (sec) ---------------- +TotEng = -3302.3393 KinEng = 626.4723 Temp = 290.2879 +PotEng = -3928.8116 E_bond = 0.3098 E_angle = 1.1179 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.7125 +E_coul = 27097.3559 E_long = -31789.3076 Press = 706.4928 +Volume = 10980.1006 +---------------- Step 1125000 ----- CPU = 12184.2998 (sec) ---------------- +TotEng = -3261.6834 KinEng = 655.2455 Temp = 303.6206 +PotEng = -3916.9289 E_bond = 0.2116 E_angle = 0.4098 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.4332 +E_coul = 27178.3408 E_long = -31790.3243 Press = -506.5394 +Volume = 10969.1701 +---------------- Step 1130000 ----- CPU = 12240.7663 (sec) ---------------- +TotEng = -3333.3160 KinEng = 657.4198 Temp = 304.6281 +PotEng = -3990.7359 E_bond = 0.0915 E_angle = 0.7908 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.7088 +E_coul = 27007.8900 E_long = -31790.2170 Press = 818.1774 +Volume = 10804.3491 +---------------- Step 1135000 ----- CPU = 12297.9313 (sec) ---------------- +TotEng = -3293.4935 KinEng = 652.5754 Temp = 302.3833 +PotEng = -3946.0689 E_bond = 0.3279 E_angle = 0.6116 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.9565 +E_coul = 27066.7005 E_long = -31789.6654 Press = 705.7305 +Volume = 10963.1301 +---------------- Step 1140000 ----- CPU = 12353.7357 (sec) ---------------- +TotEng = -3253.5527 KinEng = 652.6359 Temp = 302.4114 +PotEng = -3906.1886 E_bond = 0.1476 E_angle = 1.3427 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.7352 +E_coul = 27153.7500 E_long = -31788.1639 Press = -64.6280 +Volume = 11139.0065 +---------------- Step 1145000 ----- CPU = 12409.3325 (sec) ---------------- +TotEng = -3244.2093 KinEng = 658.7013 Temp = 305.2219 +PotEng = -3902.9106 E_bond = 0.1922 E_angle = 0.8045 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.4129 +E_coul = 27174.7837 E_long = -31786.1039 Press = -342.7441 +Volume = 11080.9719 +---------------- Step 1150000 ----- CPU = 12464.5100 (sec) ---------------- +TotEng = -3243.6468 KinEng = 676.0547 Temp = 313.2629 +PotEng = -3919.7016 E_bond = 0.1163 E_angle = 0.5388 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.6728 +E_coul = 27145.3044 E_long = -31789.3339 Press = -47.5461 +Volume = 10958.4529 +---------------- Step 1155000 ----- CPU = 12520.5024 (sec) ---------------- +TotEng = -3237.9549 KinEng = 627.2573 Temp = 290.6517 +PotEng = -3865.2121 E_bond = 0.1438 E_angle = 0.3854 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.7610 +E_coul = 27174.9417 E_long = -31786.4440 Press = 724.7162 +Volume = 11150.0025 +---------------- Step 1160000 ----- CPU = 12577.1812 (sec) ---------------- +TotEng = -3341.9519 KinEng = 619.1761 Temp = 286.9071 +PotEng = -3961.1279 E_bond = 0.0734 E_angle = 0.6701 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.7265 +E_coul = 27078.6087 E_long = -31789.2067 Press = 118.0856 +Volume = 10887.5753 +---------------- Step 1165000 ----- CPU = 12632.9014 (sec) ---------------- +TotEng = -3351.6910 KinEng = 644.5478 Temp = 298.6636 +PotEng = -3996.2388 E_bond = 0.1927 E_angle = 0.5259 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.4988 +E_coul = 27045.6177 E_long = -31788.0738 Press = -270.8636 +Volume = 10868.0962 +---------------- Step 1170000 ----- CPU = 12688.4121 (sec) ---------------- +TotEng = -3308.3621 KinEng = 647.4077 Temp = 299.9888 +PotEng = -3955.7698 E_bond = 0.2955 E_angle = 0.7559 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.6785 +E_coul = 27044.8008 E_long = -31785.3005 Press = 583.9736 +Volume = 10900.5697 +---------------- Step 1175000 ----- CPU = 12743.5800 (sec) ---------------- +TotEng = -3292.6550 KinEng = 641.9136 Temp = 297.4430 +PotEng = -3934.5686 E_bond = 0.1344 E_angle = 0.4073 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.3331 +E_coul = 27143.2428 E_long = -31787.6861 Press = -419.5186 +Volume = 10950.0360 +---------------- Step 1180000 ----- CPU = 12799.2235 (sec) ---------------- +TotEng = -3221.6591 KinEng = 663.2007 Temp = 307.3068 +PotEng = -3884.8598 E_bond = 0.2586 E_angle = 0.8606 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.1240 +E_coul = 27193.8069 E_long = -31788.9100 Press = -406.0614 +Volume = 11184.2677 +---------------- Step 1185000 ----- CPU = 12853.9971 (sec) ---------------- +TotEng = -3296.6864 KinEng = 647.5696 Temp = 300.0638 +PotEng = -3944.2559 E_bond = 0.1774 E_angle = 0.5596 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.9442 +E_coul = 27127.8147 E_long = -31785.7518 Press = -640.1528 +Volume = 11031.7913 +---------------- Step 1190000 ----- CPU = 12910.5523 (sec) ---------------- +TotEng = -3337.3375 KinEng = 646.0389 Temp = 299.3545 +PotEng = -3983.3765 E_bond = 0.1028 E_angle = 0.8640 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.0781 +E_coul = 27039.4507 E_long = -31789.8721 Press = 264.1346 +Volume = 10912.9197 +---------------- Step 1195000 ----- CPU = 12965.8801 (sec) ---------------- +TotEng = -3326.2564 KinEng = 678.0113 Temp = 314.1695 +PotEng = -4004.2677 E_bond = 0.2149 E_angle = 0.3335 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.1338 +E_coul = 27027.3984 E_long = -31790.3484 Press = -88.3262 +Volume = 10973.8283 adapt lambda = 0.6 q1 = -0.144 q2 = 0.036 ----------------- Step 1200000 ----- CPU = 6539.5106 (sec) ---------------- -TotEng = -3340.0813 KinEng = 651.1782 Temp = 301.7359 -PotEng = -3991.2595 E_bond = 0.0610 E_angle = 0.8759 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 802.8447 -E_coul = 26946.0749 E_long = -31741.1159 Press = 669.6526 -Volume = 11097.8786 ----------------- Step 1205000 ----- CPU = 6565.3581 (sec) ---------------- -TotEng = -3332.4495 KinEng = 651.0410 Temp = 301.6723 -PotEng = -3983.4905 E_bond = 0.4455 E_angle = 1.1936 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.4299 -E_coul = 26993.6187 E_long = -31742.1781 Press = -82.3029 -Volume = 10933.4293 ----------------- Step 1210000 ----- CPU = 6590.7797 (sec) ---------------- -TotEng = -3366.7074 KinEng = 627.9388 Temp = 290.9675 -PotEng = -3994.6463 E_bond = 0.4592 E_angle = 1.3608 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.5754 -E_coul = 26986.8920 E_long = -31743.9336 Press = 319.8718 -Volume = 10872.3084 ----------------- Step 1215000 ----- CPU = 6616.8552 (sec) ---------------- -TotEng = -3348.5612 KinEng = 630.6632 Temp = 292.2299 -PotEng = -3979.2245 E_bond = 0.0912 E_angle = 0.9799 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.4426 -E_coul = 27031.9707 E_long = -31743.7090 Press = -901.7494 -Volume = 11192.4103 ----------------- Step 1220000 ----- CPU = 6642.6289 (sec) ---------------- -TotEng = -3326.4476 KinEng = 642.4740 Temp = 297.7026 -PotEng = -3968.9216 E_bond = 0.6497 E_angle = 1.2762 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.1579 -E_coul = 27040.8864 E_long = -31741.8918 Press = -414.1583 -Volume = 11011.7590 ----------------- Step 1225000 ----- CPU = 6669.8260 (sec) ---------------- -TotEng = -3313.4410 KinEng = 637.1978 Temp = 295.2578 -PotEng = -3950.6389 E_bond = 0.1380 E_angle = 1.6805 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.1282 -E_coul = 27048.9013 E_long = -31740.4869 Press = -640.1059 -Volume = 11387.1322 ----------------- Step 1230000 ----- CPU = 6697.4622 (sec) ---------------- -TotEng = -3341.9089 KinEng = 646.1536 Temp = 299.4077 -PotEng = -3988.0625 E_bond = 0.1589 E_angle = 1.4546 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.3037 -E_coul = 26984.5350 E_long = -31742.5146 Press = 158.0704 -Volume = 11083.8826 ----------------- Step 1235000 ----- CPU = 6725.1871 (sec) ---------------- -TotEng = -3320.9957 KinEng = 658.7408 Temp = 305.2402 -PotEng = -3979.7365 E_bond = 0.2131 E_angle = 1.0962 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.1157 -E_coul = 26987.1061 E_long = -31739.2675 Press = 251.7259 -Volume = 11075.6234 ----------------- Step 1240000 ----- CPU = 6752.4733 (sec) ---------------- -TotEng = -3272.6823 KinEng = 648.9115 Temp = 300.6856 -PotEng = -3921.5938 E_bond = 0.1256 E_angle = 1.3533 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.1112 -E_coul = 27083.9984 E_long = -31741.1823 Press = 23.2190 -Volume = 11080.3345 ----------------- Step 1245000 ----- CPU = 6780.0400 (sec) ---------------- -TotEng = -3325.8414 KinEng = 616.3810 Temp = 285.6120 -PotEng = -3942.2224 E_bond = 0.1924 E_angle = 2.0046 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.6314 -E_coul = 26991.9598 E_long = -31742.0105 Press = 1459.0501 -Volume = 10851.3297 ----------------- Step 1250000 ----- CPU = 6807.7188 (sec) ---------------- -TotEng = -3270.9883 KinEng = 679.7603 Temp = 314.9800 -PotEng = -3950.7486 E_bond = 0.4275 E_angle = 0.8154 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.8884 -E_coul = 27052.4303 E_long = -31740.3102 Press = -113.4267 -Volume = 11096.7711 ----------------- Step 1255000 ----- CPU = 6835.0183 (sec) ---------------- -TotEng = -3317.5900 KinEng = 646.1773 Temp = 299.4186 -PotEng = -3963.7673 E_bond = 0.2347 E_angle = 1.8932 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 804.0596 -E_coul = 26970.1727 E_long = -31740.1274 Press = 597.8603 -Volume = 11215.0282 ----------------- Step 1260000 ----- CPU = 6862.4211 (sec) ---------------- -TotEng = -3328.3876 KinEng = 639.6225 Temp = 296.3813 -PotEng = -3968.0101 E_bond = 0.4655 E_angle = 2.0773 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.0611 -E_coul = 27016.3441 E_long = -31738.9580 Press = 317.0501 -Volume = 10974.9001 ----------------- Step 1265000 ----- CPU = 6889.5190 (sec) ---------------- -TotEng = -3229.3986 KinEng = 673.1428 Temp = 311.9136 -PotEng = -3902.5414 E_bond = 0.5949 E_angle = 1.0042 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.2829 -E_coul = 27073.9794 E_long = -31741.4029 Press = 661.4470 -Volume = 10975.1707 ----------------- Step 1270000 ----- CPU = 6918.1240 (sec) ---------------- -TotEng = -3356.8835 KinEng = 642.7307 Temp = 297.8216 -PotEng = -3999.6141 E_bond = 0.2573 E_angle = 2.3329 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.3600 -E_coul = 27004.8076 E_long = -31745.3720 Press = -168.2214 -Volume = 10813.7198 ----------------- Step 1275000 ----- CPU = 6945.4208 (sec) ---------------- -TotEng = -3281.3893 KinEng = 639.3542 Temp = 296.2570 -PotEng = -3920.7436 E_bond = 0.2269 E_angle = 2.5395 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.4750 -E_coul = 27104.6352 E_long = -31740.6202 Press = -533.3218 -Volume = 10989.6413 ----------------- Step 1280000 ----- CPU = 6973.1693 (sec) ---------------- -TotEng = -3334.2023 KinEng = 646.3559 Temp = 299.5014 -PotEng = -3980.5582 E_bond = 0.3829 E_angle = 1.8949 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.0273 -E_coul = 27014.3144 E_long = -31742.1777 Press = -150.8644 -Volume = 10953.2265 ----------------- Step 1285000 ----- CPU = 7000.5771 (sec) ---------------- -TotEng = -3291.0439 KinEng = 682.5176 Temp = 316.2576 -PotEng = -3973.5615 E_bond = 0.5953 E_angle = 1.4313 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.4588 -E_coul = 26982.4908 E_long = -31740.5377 Press = 539.4951 -Volume = 11085.1183 ----------------- Step 1290000 ----- CPU = 7027.3590 (sec) ---------------- -TotEng = -3251.8250 KinEng = 675.2891 Temp = 312.9081 -PotEng = -3927.1141 E_bond = 0.7790 E_angle = 1.2937 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.5115 -E_coul = 27064.0975 E_long = -31740.7958 Press = 296.1572 -Volume = 11114.1048 ----------------- Step 1295000 ----- CPU = 7054.6279 (sec) ---------------- -TotEng = -3353.9002 KinEng = 642.3720 Temp = 297.6554 -PotEng = -3996.2721 E_bond = 0.8201 E_angle = 0.7600 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.9011 -E_coul = 26985.0693 E_long = -31742.8226 Press = -155.4115 -Volume = 10922.5982 +---------------- Step 1200000 ----- CPU = 13021.2107 (sec) ---------------- +TotEng = -3256.6252 KinEng = 660.6439 Temp = 306.1220 +PotEng = -3917.2691 E_bond = 0.0970 E_angle = 1.1689 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.7540 +E_coul = 27150.5435 E_long = -31788.8324 Press = -462.5482 +Volume = 11059.5417 +---------------- Step 1205000 ----- CPU = 13073.2878 (sec) ---------------- +TotEng = -3396.3556 KinEng = 638.6959 Temp = 295.9520 +PotEng = -4035.0515 E_bond = 0.6105 E_angle = 0.5084 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 801.4634 +E_coul = 26951.8479 E_long = -31789.4817 Press = 297.5952 +Volume = 11073.2029 +---------------- Step 1210000 ----- CPU = 13123.5089 (sec) ---------------- +TotEng = -3370.5999 KinEng = 652.8833 Temp = 302.5260 +PotEng = -4023.4832 E_bond = 0.1685 E_angle = 0.4505 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.9455 +E_coul = 26970.8571 E_long = -31786.9048 Press = 140.0345 +Volume = 11134.6889 +---------------- Step 1215000 ----- CPU = 13173.7308 (sec) ---------------- +TotEng = -3309.3005 KinEng = 665.7930 Temp = 308.5080 +PotEng = -3975.0935 E_bond = 0.4426 E_angle = 0.3806 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.9694 +E_coul = 27016.8108 E_long = -31789.6970 Press = 709.4857 +Volume = 11052.8413 +---------------- Step 1220000 ----- CPU = 13224.4456 (sec) ---------------- +TotEng = -3331.2928 KinEng = 653.8265 Temp = 302.9630 +PotEng = -3985.1193 E_bond = 0.4527 E_angle = 0.9881 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.8182 +E_coul = 27045.9015 E_long = -31791.2797 Press = 360.3237 +Volume = 10750.8134 +---------------- Step 1225000 ----- CPU = 13279.1130 (sec) ---------------- +TotEng = -3328.3044 KinEng = 620.5341 Temp = 287.5364 +PotEng = -3948.8385 E_bond = 0.1911 E_angle = 0.9412 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.1004 +E_coul = 27137.9770 E_long = -31785.0482 Press = -1075.7843 +Volume = 11027.3717 +---------------- Step 1230000 ----- CPU = 13334.6390 (sec) ---------------- +TotEng = -3259.9840 KinEng = 687.7731 Temp = 318.6928 +PotEng = -3947.7571 E_bond = 0.0435 E_angle = 1.1206 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.8022 +E_coul = 27098.3715 E_long = -31792.0949 Press = 50.8605 +Volume = 10901.4498 +---------------- Step 1235000 ----- CPU = 13389.8861 (sec) ---------------- +TotEng = -3309.7491 KinEng = 663.1644 Temp = 307.2900 +PotEng = -3972.9135 E_bond = 0.3593 E_angle = 1.8749 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.8260 +E_coul = 27018.1973 E_long = -31790.1710 Press = 1161.0087 +Volume = 10922.7462 +---------------- Step 1240000 ----- CPU = 13445.3650 (sec) ---------------- +TotEng = -3378.3575 KinEng = 632.5971 Temp = 293.1260 +PotEng = -4010.9546 E_bond = 0.0363 E_angle = 1.9845 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.4477 +E_coul = 27051.5652 E_long = -31790.9884 Press = -964.4172 +Volume = 11007.4046 +---------------- Step 1245000 ----- CPU = 13501.0790 (sec) ---------------- +TotEng = -3267.7668 KinEng = 640.9079 Temp = 296.9770 +PotEng = -3908.6746 E_bond = 0.0966 E_angle = 0.9336 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.2038 +E_coul = 27161.2787 E_long = -31786.1874 Press = -78.6407 +Volume = 10989.8403 +---------------- Step 1250000 ----- CPU = 13557.5252 (sec) ---------------- +TotEng = -3373.5438 KinEng = 623.8125 Temp = 289.0555 +PotEng = -3997.3563 E_bond = 0.3062 E_angle = 0.3654 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 828.1671 +E_coul = 26961.2685 E_long = -31787.4635 Press = 1734.4942 +Volume = 10676.9971 +---------------- Step 1255000 ----- CPU = 13613.1168 (sec) ---------------- +TotEng = -3269.0284 KinEng = 643.1816 Temp = 298.0305 +PotEng = -3912.2100 E_bond = 0.4308 E_angle = 0.8184 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.7402 +E_coul = 27146.6796 E_long = -31789.8790 Press = -229.9052 +Volume = 11130.0273 +---------------- Step 1260000 ----- CPU = 13667.2587 (sec) ---------------- +TotEng = -3217.4283 KinEng = 648.1402 Temp = 300.3282 +PotEng = -3865.5685 E_bond = 0.0796 E_angle = 1.2912 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.0199 +E_coul = 27217.0086 E_long = -31784.9678 Press = -739.9252 +Volume = 11313.3959 +---------------- Step 1265000 ----- CPU = 13723.3427 (sec) ---------------- +TotEng = -3307.6798 KinEng = 651.3500 Temp = 301.8155 +PotEng = -3959.0298 E_bond = 0.2674 E_angle = 0.5920 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.9765 +E_coul = 27075.8252 E_long = -31788.6910 Press = -76.7328 +Volume = 11079.6879 +---------------- Step 1270000 ----- CPU = 13778.4337 (sec) ---------------- +TotEng = -3320.7980 KinEng = 625.0853 Temp = 289.6453 +PotEng = -3945.8833 E_bond = 0.3330 E_angle = 1.1980 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.0819 +E_coul = 27098.6792 E_long = -31790.1754 Press = -478.8753 +Volume = 11342.2084 +---------------- Step 1275000 ----- CPU = 13833.7250 (sec) ---------------- +TotEng = -3350.0462 KinEng = 648.2259 Temp = 300.3679 +PotEng = -3998.2722 E_bond = 0.8755 E_angle = 0.4862 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.9045 +E_coul = 27020.1864 E_long = -31786.7246 Press = 3.6921 +Volume = 10971.6417 +---------------- Step 1280000 ----- CPU = 13887.8428 (sec) ---------------- +TotEng = -3296.2481 KinEng = 688.2845 Temp = 318.9298 +PotEng = -3984.5325 E_bond = 0.2626 E_angle = 1.7364 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.8728 +E_coul = 27073.7874 E_long = -31791.1917 Press = -92.5969 +Volume = 11000.8071 +---------------- Step 1285000 ----- CPU = 13942.4327 (sec) ---------------- +TotEng = -3238.4658 KinEng = 658.7887 Temp = 305.2624 +PotEng = -3897.2546 E_bond = 0.7083 E_angle = 1.8761 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.6622 +E_coul = 27142.4810 E_long = -31787.9822 Press = 327.0789 +Volume = 11096.7753 +---------------- Step 1290000 ----- CPU = 13996.5881 (sec) ---------------- +TotEng = -3265.1976 KinEng = 676.8353 Temp = 313.6246 +PotEng = -3942.0328 E_bond = 1.0306 E_angle = 0.7597 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.6843 +E_coul = 27120.9468 E_long = -31789.4542 Press = -599.0186 +Volume = 11161.8387 +---------------- Step 1295000 ----- CPU = 14052.8587 (sec) ---------------- +TotEng = -3269.2855 KinEng = 641.5182 Temp = 297.2597 +PotEng = -3910.8037 E_bond = 0.0656 E_angle = 2.1198 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.1584 +E_coul = 27185.9686 E_long = -31787.1160 Press = -959.3825 +Volume = 11211.9888 adapt lambda = 0.65 q1 = -0.156 q2 = 0.039 ----------------- Step 1300000 ----- CPU = 7081.7022 (sec) ---------------- -TotEng = -3321.4253 KinEng = 616.1819 Temp = 285.5197 -PotEng = -3937.6072 E_bond = 0.7222 E_angle = 0.9021 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.5425 -E_coul = 27048.5340 E_long = -31741.3080 Press = 97.0778 -Volume = 11066.1574 ----------------- Step 1305000 ----- CPU = 7107.4778 (sec) ---------------- -TotEng = -3274.6335 KinEng = 668.3755 Temp = 309.7046 -PotEng = -3943.0090 E_bond = 0.4478 E_angle = 0.4106 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.9049 -E_coul = 27053.2858 E_long = -31740.0580 Press = -203.3015 -Volume = 11140.2237 ----------------- Step 1310000 ----- CPU = 7132.4319 (sec) ---------------- -TotEng = -3370.2664 KinEng = 628.2346 Temp = 291.1045 -PotEng = -3998.5010 E_bond = 0.5991 E_angle = 2.0384 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.0634 -E_coul = 26963.9064 E_long = -31744.1083 Press = 227.3852 -Volume = 10996.5411 ----------------- Step 1315000 ----- CPU = 7157.6727 (sec) ---------------- -TotEng = -3264.9503 KinEng = 684.6398 Temp = 317.2410 -PotEng = -3949.5901 E_bond = 0.5734 E_angle = 0.5974 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.5418 -E_coul = 27047.0065 E_long = -31740.3091 Press = -53.8572 -Volume = 11116.2122 ----------------- Step 1320000 ----- CPU = 7183.4361 (sec) ---------------- -TotEng = -3325.3337 KinEng = 636.7933 Temp = 295.0704 -PotEng = -3962.1270 E_bond = 0.2803 E_angle = 2.0851 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.8307 -E_coul = 27025.5524 E_long = -31741.8756 Press = -195.2843 -Volume = 11173.1478 ----------------- Step 1325000 ----- CPU = 7210.6033 (sec) ---------------- -TotEng = -3300.4001 KinEng = 639.7867 Temp = 296.4574 -PotEng = -3940.1868 E_bond = 0.2963 E_angle = 1.8925 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.5225 -E_coul = 27082.1558 E_long = -31742.0539 Press = 50.2610 -Volume = 10786.1861 ----------------- Step 1330000 ----- CPU = 7238.4087 (sec) ---------------- -TotEng = -3384.0093 KinEng = 621.2372 Temp = 287.8622 -PotEng = -4005.2465 E_bond = 0.8196 E_angle = 1.5734 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 692.0943 -E_coul = 27042.6773 E_long = -31742.4111 Press = -1875.4813 -Volume = 11274.2162 ----------------- Step 1335000 ----- CPU = 7265.2498 (sec) ---------------- -TotEng = -3379.5408 KinEng = 620.2135 Temp = 287.3878 -PotEng = -3999.7543 E_bond = 0.7096 E_angle = 1.2435 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.8161 -E_coul = 26991.7451 E_long = -31742.2687 Press = -385.1466 -Volume = 11005.2815 ----------------- Step 1340000 ----- CPU = 7292.3773 (sec) ---------------- -TotEng = -3342.6837 KinEng = 615.6947 Temp = 285.2940 -PotEng = -3958.3785 E_bond = 1.3046 E_angle = 0.2929 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 677.7517 -E_coul = 27103.2124 E_long = -31740.9400 Press = -1508.7013 -Volume = 11084.7566 ----------------- Step 1345000 ----- CPU = 7319.4717 (sec) ---------------- -TotEng = -3254.9318 KinEng = 641.8017 Temp = 297.3911 -PotEng = -3896.7335 E_bond = 0.4114 E_angle = 1.3944 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.5930 -E_coul = 27113.6942 E_long = -31740.8265 Press = 85.3338 -Volume = 11105.3733 ----------------- Step 1350000 ----- CPU = 7346.8002 (sec) ---------------- -TotEng = -3353.8719 KinEng = 623.4506 Temp = 288.8878 -PotEng = -3977.3225 E_bond = 0.3949 E_angle = 2.2115 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.6491 -E_coul = 26981.3783 E_long = -31738.9563 Press = 393.6827 -Volume = 10803.9330 ----------------- Step 1355000 ----- CPU = 7374.2784 (sec) ---------------- -TotEng = -3325.7905 KinEng = 644.2732 Temp = 298.5363 -PotEng = -3970.0637 E_bond = 1.1333 E_angle = 0.9280 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.7748 -E_coul = 27005.6327 E_long = -31740.5324 Press = 189.4937 -Volume = 10958.5523 ----------------- Step 1360000 ----- CPU = 7401.2690 (sec) ---------------- -TotEng = -3217.7528 KinEng = 665.2754 Temp = 308.2681 -PotEng = -3883.0283 E_bond = 0.2456 E_angle = 2.5143 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.8235 -E_coul = 27074.7950 E_long = -31741.4068 Press = 1267.1332 -Volume = 11096.0444 ----------------- Step 1365000 ----- CPU = 7428.6513 (sec) ---------------- -TotEng = -3309.0672 KinEng = 657.0867 Temp = 304.4737 -PotEng = -3966.1539 E_bond = 1.0764 E_angle = 2.5280 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.1531 -E_coul = 27026.3574 E_long = -31743.2688 Press = 260.0508 -Volume = 10885.6848 ----------------- Step 1370000 ----- CPU = 7455.7218 (sec) ---------------- -TotEng = -3275.1721 KinEng = 633.6952 Temp = 293.6348 -PotEng = -3908.8673 E_bond = 0.6948 E_angle = 1.8737 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.2418 -E_coul = 27136.3623 E_long = -31741.0399 Press = -744.9744 -Volume = 11058.0309 ----------------- Step 1375000 ----- CPU = 7483.3550 (sec) ---------------- -TotEng = -3288.6133 KinEng = 674.6234 Temp = 312.5997 -PotEng = -3963.2367 E_bond = 0.3221 E_angle = 1.3543 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.2978 -E_coul = 27022.4542 E_long = -31742.6652 Press = 414.0321 -Volume = 10907.3052 ----------------- Step 1380000 ----- CPU = 7510.9944 (sec) ---------------- -TotEng = -3300.0933 KinEng = 657.6485 Temp = 304.7340 -PotEng = -3957.7418 E_bond = 1.2502 E_angle = 2.1792 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.7074 -E_coul = 27019.1938 E_long = -31743.0723 Press = 496.9406 -Volume = 10814.6858 ----------------- Step 1385000 ----- CPU = 7538.2610 (sec) ---------------- -TotEng = -3319.5000 KinEng = 635.0022 Temp = 294.2404 -PotEng = -3954.5022 E_bond = 0.5196 E_angle = 1.3701 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.0025 -E_coul = 27062.0784 E_long = -31743.4728 Press = -308.8739 -Volume = 11112.3503 ----------------- Step 1390000 ----- CPU = 7565.3347 (sec) ---------------- -TotEng = -3318.3020 KinEng = 643.8400 Temp = 298.3356 -PotEng = -3962.1420 E_bond = 1.1680 E_angle = 1.1490 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.4492 -E_coul = 27054.9531 E_long = -31740.8614 Press = -473.0017 -Volume = 10942.5218 ----------------- Step 1395000 ----- CPU = 7592.3910 (sec) ---------------- -TotEng = -3239.3674 KinEng = 643.7258 Temp = 298.2827 -PotEng = -3883.0932 E_bond = 0.2258 E_angle = 1.4860 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 680.9650 -E_coul = 27175.4138 E_long = -31741.1838 Press = -839.8894 -Volume = 11113.0638 +---------------- Step 1300000 ----- CPU = 14108.0438 (sec) ---------------- +TotEng = -3321.6480 KinEng = 646.8657 Temp = 299.7376 +PotEng = -3968.5137 E_bond = 0.8177 E_angle = 0.8770 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.3898 +E_coul = 27069.5036 E_long = -31790.1017 Press = -32.5583 +Volume = 10948.9802 +---------------- Step 1305000 ----- CPU = 14159.3408 (sec) ---------------- +TotEng = -3319.8377 KinEng = 623.0280 Temp = 288.6920 +PotEng = -3942.8658 E_bond = 0.1130 E_angle = 1.6784 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.9540 +E_coul = 27105.2517 E_long = -31789.8629 Press = -91.4352 +Volume = 11036.9573 +---------------- Step 1310000 ----- CPU = 14210.3525 (sec) ---------------- +TotEng = -3281.3536 KinEng = 642.9095 Temp = 297.9044 +PotEng = -3924.2631 E_bond = 0.4002 E_angle = 1.5112 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.5152 +E_coul = 27160.5249 E_long = -31792.2146 Press = -512.8431 +Volume = 10898.9240 +---------------- Step 1315000 ----- CPU = 14261.2196 (sec) ---------------- +TotEng = -3350.3880 KinEng = 617.6906 Temp = 286.2188 +PotEng = -3968.0786 E_bond = 0.5968 E_angle = 1.1403 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.0144 +E_coul = 27034.2095 E_long = -31783.0396 Press = 353.7070 +Volume = 11136.4052 +---------------- Step 1320000 ----- CPU = 14312.2473 (sec) ---------------- +TotEng = -3313.1777 KinEng = 606.5544 Temp = 281.0586 +PotEng = -3919.7321 E_bond = 0.4877 E_angle = 0.6819 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.7117 +E_coul = 27169.9763 E_long = -31784.5898 Press = -700.0487 +Volume = 10889.7877 +---------------- Step 1325000 ----- CPU = 14369.1072 (sec) ---------------- +TotEng = -3305.3461 KinEng = 647.0726 Temp = 299.8335 +PotEng = -3952.4187 E_bond = 0.9115 E_angle = 1.9705 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.0824 +E_coul = 27062.9280 E_long = -31786.3111 Press = 574.4174 +Volume = 10764.4057 +---------------- Step 1330000 ----- CPU = 14424.7229 (sec) ---------------- +TotEng = -3327.6654 KinEng = 618.5120 Temp = 286.5994 +PotEng = -3946.1774 E_bond = 0.9704 E_angle = 1.3114 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.2318 +E_coul = 27147.9869 E_long = -31786.6779 Press = -814.2627 +Volume = 10986.7334 +---------------- Step 1335000 ----- CPU = 14481.2105 (sec) ---------------- +TotEng = -3314.6029 KinEng = 658.4166 Temp = 305.0900 +PotEng = -3973.0195 E_bond = 0.7976 E_angle = 1.7159 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.4581 +E_coul = 27117.7722 E_long = -31790.7633 Press = -822.9183 +Volume = 10877.3485 +---------------- Step 1340000 ----- CPU = 14536.0535 (sec) ---------------- +TotEng = -3299.3356 KinEng = 657.7791 Temp = 304.7945 +PotEng = -3957.1147 E_bond = 1.1083 E_angle = 0.9294 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.5528 +E_coul = 27109.8847 E_long = -31790.5899 Press = -261.0319 +Volume = 10989.2763 +---------------- Step 1345000 ----- CPU = 14590.9873 (sec) ---------------- +TotEng = -3302.6584 KinEng = 632.3764 Temp = 293.0237 +PotEng = -3935.0348 E_bond = 0.4296 E_angle = 2.6252 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.6121 +E_coul = 27120.8340 E_long = -31790.5357 Press = -143.5464 +Volume = 10881.6753 +---------------- Step 1350000 ----- CPU = 14648.3612 (sec) ---------------- +TotEng = -3330.7799 KinEng = 631.0968 Temp = 292.4308 +PotEng = -3961.8767 E_bond = 0.5033 E_angle = 2.3614 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.2036 +E_coul = 27107.5296 E_long = -31790.4745 Press = -797.7266 +Volume = 11175.3592 +---------------- Step 1355000 ----- CPU = 14703.8921 (sec) ---------------- +TotEng = -3305.2266 KinEng = 666.1170 Temp = 308.6581 +PotEng = -3971.3436 E_bond = 0.3713 E_angle = 1.5838 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.3037 +E_coul = 27073.7658 E_long = -31787.3682 Press = -513.0996 +Volume = 11172.3515 +---------------- Step 1360000 ----- CPU = 14759.9593 (sec) ---------------- +TotEng = -3351.9109 KinEng = 626.1190 Temp = 290.1242 +PotEng = -3978.0299 E_bond = 0.4412 E_angle = 2.7623 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 801.8199 +E_coul = 27006.7123 E_long = -31789.7655 Press = 869.3099 +Volume = 10961.2347 +---------------- Step 1365000 ----- CPU = 14816.3380 (sec) ---------------- +TotEng = -3307.4043 KinEng = 638.2493 Temp = 295.7451 +PotEng = -3945.6537 E_bond = 0.4697 E_angle = 2.0788 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.0866 +E_coul = 27109.3652 E_long = -31790.6540 Press = 80.6579 +Volume = 10893.2776 +---------------- Step 1370000 ----- CPU = 14871.6695 (sec) ---------------- +TotEng = -3294.7371 KinEng = 642.8158 Temp = 297.8610 +PotEng = -3937.5528 E_bond = 0.9157 E_angle = 2.7963 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.3182 +E_coul = 27166.1930 E_long = -31789.7760 Press = -1174.0647 +Volume = 11118.2477 +---------------- Step 1375000 ----- CPU = 14927.9335 (sec) ---------------- +TotEng = -3296.2484 KinEng = 633.8685 Temp = 293.7151 +PotEng = -3930.1168 E_bond = 0.4858 E_angle = 2.7156 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.4561 +E_coul = 27107.6459 E_long = -31793.4203 Press = 228.1371 +Volume = 11018.0266 +---------------- Step 1380000 ----- CPU = 14982.1305 (sec) ---------------- +TotEng = -3298.0451 KinEng = 670.0135 Temp = 310.4636 +PotEng = -3968.0586 E_bond = 1.1503 E_angle = 2.7881 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.0256 +E_coul = 27043.4166 E_long = -31788.4392 Press = 300.7269 +Volume = 11090.4714 +---------------- Step 1385000 ----- CPU = 15037.2135 (sec) ---------------- +TotEng = -3239.1597 KinEng = 663.6200 Temp = 307.5011 +PotEng = -3902.7797 E_bond = 0.2580 E_angle = 3.4327 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.4510 +E_coul = 27170.1079 E_long = -31789.0293 Press = -87.9011 +Volume = 10910.7064 +---------------- Step 1390000 ----- CPU = 15092.2396 (sec) ---------------- +TotEng = -3299.2791 KinEng = 658.1826 Temp = 304.9815 +PotEng = -3957.4617 E_bond = 0.1277 E_angle = 3.8910 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.3072 +E_coul = 27064.2504 E_long = -31788.0379 Press = 244.9563 +Volume = 10960.0833 +---------------- Step 1395000 ----- CPU = 15147.7542 (sec) ---------------- +TotEng = -3222.8583 KinEng = 656.0376 Temp = 303.9876 +PotEng = -3878.8959 E_bond = 0.1238 E_angle = 3.7461 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.7134 +E_coul = 27172.4780 E_long = -31789.9572 Press = 846.0042 +Volume = 10727.7675 adapt lambda = 0.7 q1 = -0.168 q2 = 0.042 ----------------- Step 1400000 ----- CPU = 7619.1973 (sec) ---------------- -TotEng = -3337.7955 KinEng = 637.1956 Temp = 295.2568 -PotEng = -3974.9912 E_bond = 0.8375 E_angle = 1.7703 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.1046 -E_coul = 26993.2408 E_long = -31740.9443 Press = 349.6955 -Volume = 10980.2158 ----------------- Step 1405000 ----- CPU = 7645.1213 (sec) ---------------- -TotEng = -3295.4581 KinEng = 641.5477 Temp = 297.2734 -PotEng = -3937.0059 E_bond = 1.0666 E_angle = 0.9415 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.1260 -E_coul = 27069.7397 E_long = -31742.8797 Press = 372.2692 -Volume = 10779.2018 ----------------- Step 1410000 ----- CPU = 7670.9594 (sec) ---------------- -TotEng = -3262.0895 KinEng = 653.9556 Temp = 303.0229 -PotEng = -3916.0451 E_bond = 0.5347 E_angle = 1.5145 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.7181 -E_coul = 27094.0218 E_long = -31740.8342 Press = -258.1934 -Volume = 11108.8752 ----------------- Step 1415000 ----- CPU = 7696.4869 (sec) ---------------- -TotEng = -3246.9479 KinEng = 666.6781 Temp = 308.9181 -PotEng = -3913.6260 E_bond = 0.6594 E_angle = 2.6786 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.0275 -E_coul = 27107.2779 E_long = -31741.2694 Press = -10.4779 -Volume = 10979.6389 ----------------- Step 1420000 ----- CPU = 7721.8645 (sec) ---------------- -TotEng = -3272.3248 KinEng = 686.1649 Temp = 317.9477 -PotEng = -3958.4898 E_bond = 0.9351 E_angle = 1.2596 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.2028 -E_coul = 27017.2667 E_long = -31743.1540 Press = 417.9996 -Volume = 11046.4489 ----------------- Step 1425000 ----- CPU = 7749.5189 (sec) ---------------- -TotEng = -3325.6657 KinEng = 624.9324 Temp = 289.5744 -PotEng = -3950.5981 E_bond = 0.2500 E_angle = 1.8376 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.3781 -E_coul = 27054.8231 E_long = -31742.8868 Press = 428.9249 -Volume = 10659.0913 ----------------- Step 1430000 ----- CPU = 7776.6245 (sec) ---------------- -TotEng = -3258.6240 KinEng = 670.8535 Temp = 310.8528 -PotEng = -3929.4775 E_bond = 0.5970 E_angle = 0.9294 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.1838 -E_coul = 27078.8052 E_long = -31740.9930 Press = -293.1907 -Volume = 11318.5857 ----------------- Step 1435000 ----- CPU = 7803.8034 (sec) ---------------- -TotEng = -3342.8828 KinEng = 614.9354 Temp = 284.9421 -PotEng = -3957.8181 E_bond = 0.8371 E_angle = 0.6746 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.8162 -E_coul = 27053.6670 E_long = -31743.8130 Press = 418.5909 -Volume = 10642.6422 ----------------- Step 1440000 ----- CPU = 7831.9910 (sec) ---------------- -TotEng = -3259.5780 KinEng = 633.6444 Temp = 293.6113 -PotEng = -3893.2224 E_bond = 1.8787 E_angle = 0.7920 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.9942 -E_coul = 27134.2148 E_long = -31743.1021 Press = -33.5964 -Volume = 11150.5285 ----------------- Step 1445000 ----- CPU = 7859.4256 (sec) ---------------- -TotEng = -3318.8487 KinEng = 656.4507 Temp = 304.1790 -PotEng = -3975.2994 E_bond = 0.5759 E_angle = 0.6426 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.3072 -E_coul = 27019.3479 E_long = -31741.1729 Press = -119.3736 -Volume = 11075.0817 ----------------- Step 1450000 ----- CPU = 7886.5115 (sec) ---------------- -TotEng = -3328.2958 KinEng = 659.7781 Temp = 305.7208 -PotEng = -3988.0739 E_bond = 1.2488 E_angle = 2.2241 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.2080 -E_coul = 27010.1902 E_long = -31739.9450 Press = -641.6638 -Volume = 11073.6466 ----------------- Step 1455000 ----- CPU = 7913.2767 (sec) ---------------- -TotEng = -3328.6969 KinEng = 653.2047 Temp = 302.6749 -PotEng = -3981.9016 E_bond = 0.7461 E_angle = 1.9842 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.7060 -E_coul = 27011.9628 E_long = -31744.3007 Press = -100.6374 -Volume = 10926.9422 ----------------- Step 1460000 ----- CPU = 7940.4736 (sec) ---------------- -TotEng = -3263.7893 KinEng = 631.4495 Temp = 292.5942 -PotEng = -3895.2388 E_bond = 0.4090 E_angle = 1.2068 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.5716 -E_coul = 27063.7415 E_long = -31743.1678 Press = 950.0470 -Volume = 11196.3940 ----------------- Step 1465000 ----- CPU = 7967.0251 (sec) ---------------- -TotEng = -3342.7870 KinEng = 625.7111 Temp = 289.9352 -PotEng = -3968.4981 E_bond = 0.7276 E_angle = 1.7130 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.1035 -E_coul = 27023.0020 E_long = -31743.0442 Press = 35.5848 -Volume = 10906.6911 ----------------- Step 1470000 ----- CPU = 7994.1572 (sec) ---------------- -TotEng = -3278.4986 KinEng = 630.0354 Temp = 291.9390 -PotEng = -3908.5339 E_bond = 0.7919 E_angle = 1.7751 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.7906 -E_coul = 27084.3975 E_long = -31740.2891 Press = -317.5109 -Volume = 11427.1024 ----------------- Step 1475000 ----- CPU = 8021.3328 (sec) ---------------- -TotEng = -3380.6273 KinEng = 639.3194 Temp = 296.2409 -PotEng = -4019.9467 E_bond = 0.5352 E_angle = 2.7005 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 815.9826 -E_coul = 26899.6283 E_long = -31738.7933 Press = 447.1146 -Volume = 11230.3227 ----------------- Step 1480000 ----- CPU = 8048.3933 (sec) ---------------- -TotEng = -3414.8441 KinEng = 626.6257 Temp = 290.3590 -PotEng = -4041.4698 E_bond = 0.2896 E_angle = 2.5661 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.4202 -E_coul = 26908.0253 E_long = -31743.7711 Press = 556.1708 -Volume = 10866.7661 ----------------- Step 1485000 ----- CPU = 8075.4557 (sec) ---------------- -TotEng = -3296.4528 KinEng = 658.8590 Temp = 305.2949 -PotEng = -3955.3118 E_bond = 1.3459 E_angle = 0.9571 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.0921 -E_coul = 26990.9891 E_long = -31741.6960 Press = 1448.8294 -Volume = 10806.8348 ----------------- Step 1490000 ----- CPU = 8102.8401 (sec) ---------------- -TotEng = -3283.4419 KinEng = 668.7475 Temp = 309.8770 -PotEng = -3952.1894 E_bond = 1.2833 E_angle = 2.2137 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.2051 -E_coul = 27046.5012 E_long = -31742.3927 Press = 628.9855 -Volume = 10718.0288 ----------------- Step 1495000 ----- CPU = 8131.1825 (sec) ---------------- -TotEng = -3249.3485 KinEng = 652.1038 Temp = 302.1648 -PotEng = -3901.4523 E_bond = 0.7830 E_angle = 1.3550 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.8364 -E_coul = 27089.7113 E_long = -31742.1380 Press = 130.3557 -Volume = 11122.7210 +---------------- Step 1400000 ----- CPU = 15202.7450 (sec) ---------------- +TotEng = -3269.6812 KinEng = 647.3587 Temp = 299.9661 +PotEng = -3917.0399 E_bond = 1.9087 E_angle = 2.8773 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.5719 +E_coul = 27140.2906 E_long = -31786.6885 Press = -550.2613 +Volume = 11001.7790 +---------------- Step 1405000 ----- CPU = 15254.1717 (sec) ---------------- +TotEng = -3346.8807 KinEng = 653.2341 Temp = 302.6885 +PotEng = -4000.1148 E_bond = 0.7037 E_angle = 3.2854 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.5089 +E_coul = 27006.4108 E_long = -31791.0236 Press = 623.4440 +Volume = 10892.3807 +---------------- Step 1410000 ----- CPU = 15305.4991 (sec) ---------------- +TotEng = -3260.1744 KinEng = 669.4664 Temp = 310.2101 +PotEng = -3929.6408 E_bond = 0.0948 E_angle = 3.9410 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.1388 +E_coul = 27079.7746 E_long = -31788.5899 Press = 646.2887 +Volume = 11104.6756 +---------------- Step 1415000 ----- CPU = 15355.9174 (sec) ---------------- +TotEng = -3270.8132 KinEng = 666.7085 Temp = 308.9321 +PotEng = -3937.5217 E_bond = 1.6469 E_angle = 1.6193 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.8946 +E_coul = 27135.8132 E_long = -31789.4956 Press = -797.7315 +Volume = 11013.9841 +---------------- Step 1420000 ----- CPU = 15406.1995 (sec) ---------------- +TotEng = -3302.7831 KinEng = 676.4333 Temp = 313.4383 +PotEng = -3979.2164 E_bond = 1.9743 E_angle = 2.3670 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.1703 +E_coul = 27090.3546 E_long = -31791.0827 Press = -687.0794 +Volume = 10957.9493 +---------------- Step 1425000 ----- CPU = 15462.5426 (sec) ---------------- +TotEng = -3281.8301 KinEng = 619.7601 Temp = 287.1777 +PotEng = -3901.5902 E_bond = 0.3814 E_angle = 2.0553 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 680.5081 +E_coul = 27204.7143 E_long = -31789.2494 Press = -631.3984 +Volume = 10888.7728 +---------------- Step 1430000 ----- CPU = 15516.8079 (sec) ---------------- +TotEng = -3320.3182 KinEng = 650.8550 Temp = 301.5861 +PotEng = -3971.1732 E_bond = 0.8009 E_angle = 0.7620 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.8159 +E_coul = 27056.5002 E_long = -31789.0523 Press = -93.0277 +Volume = 11219.9092 +---------------- Step 1435000 ----- CPU = 15569.7553 (sec) ---------------- +TotEng = -3239.8807 KinEng = 633.5551 Temp = 293.5699 +PotEng = -3873.4358 E_bond = 1.4649 E_angle = 1.7433 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.4270 +E_coul = 27146.8061 E_long = -31788.8770 Press = 793.3144 +Volume = 11242.5890 +---------------- Step 1440000 ----- CPU = 15624.0299 (sec) ---------------- +TotEng = -3276.7984 KinEng = 638.3550 Temp = 295.7940 +PotEng = -3915.1534 E_bond = 0.5992 E_angle = 3.1616 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.0711 +E_coul = 27127.9896 E_long = -31790.9750 Press = 126.7113 +Volume = 11161.8241 +---------------- Step 1445000 ----- CPU = 15678.7742 (sec) ---------------- +TotEng = -3363.1190 KinEng = 630.8634 Temp = 292.3226 +PotEng = -3993.9824 E_bond = 1.4133 E_angle = 2.0890 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.8875 +E_coul = 27049.1570 E_long = -31792.5293 Press = -681.4970 +Volume = 11146.2994 +---------------- Step 1450000 ----- CPU = 15733.4282 (sec) ---------------- +TotEng = -3343.7654 KinEng = 634.4131 Temp = 293.9675 +PotEng = -3978.1785 E_bond = 0.7532 E_angle = 2.5620 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.3602 +E_coul = 27054.4603 E_long = -31791.3142 Press = 36.9465 +Volume = 10974.1857 +---------------- Step 1455000 ----- CPU = 15788.5031 (sec) ---------------- +TotEng = -3350.5305 KinEng = 628.9213 Temp = 291.4228 +PotEng = -3979.4519 E_bond = 0.3162 E_angle = 1.6727 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.2243 +E_coul = 27065.5812 E_long = -31788.2463 Press = -63.2590 +Volume = 10969.0691 +---------------- Step 1460000 ----- CPU = 15843.2838 (sec) ---------------- +TotEng = -3266.8435 KinEng = 672.2209 Temp = 311.4864 +PotEng = -3939.0644 E_bond = 0.8068 E_angle = 3.0546 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.8066 +E_coul = 27122.9118 E_long = -31787.6441 Press = -381.2844 +Volume = 11011.7387 +---------------- Step 1465000 ----- CPU = 15899.2341 (sec) ---------------- +TotEng = -3280.0231 KinEng = 653.2214 Temp = 302.6826 +PotEng = -3933.2444 E_bond = 0.3462 E_angle = 0.4914 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.1351 +E_coul = 27133.1941 E_long = -31787.4112 Press = -736.6832 +Volume = 11127.9101 +---------------- Step 1470000 ----- CPU = 15953.6735 (sec) ---------------- +TotEng = -3312.4636 KinEng = 651.0978 Temp = 301.6986 +PotEng = -3963.5613 E_bond = 1.1106 E_angle = 3.3133 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.2730 +E_coul = 27022.2917 E_long = -31787.5500 Press = 927.6845 +Volume = 10964.0544 +---------------- Step 1475000 ----- CPU = 16009.0159 (sec) ---------------- +TotEng = -3263.5507 KinEng = 647.8129 Temp = 300.1765 +PotEng = -3911.3636 E_bond = 1.4912 E_angle = 2.6568 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 673.1199 +E_coul = 27204.1926 E_long = -31792.8242 Press = -1492.5307 +Volume = 11171.4898 +---------------- Step 1480000 ----- CPU = 16061.2390 (sec) ---------------- +TotEng = -3260.1209 KinEng = 678.0353 Temp = 314.1807 +PotEng = -3938.1562 E_bond = 1.2107 E_angle = 1.9329 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.9800 +E_coul = 27100.8151 E_long = -31789.0949 Press = 958.9255 +Volume = 10647.1271 +---------------- Step 1485000 ----- CPU = 16111.3168 (sec) ---------------- +TotEng = -3349.6194 KinEng = 619.2828 Temp = 286.9566 +PotEng = -3968.9023 E_bond = 1.3829 E_angle = 1.8557 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.5568 +E_coul = 27027.8561 E_long = -31788.5538 Press = 527.6567 +Volume = 11048.2329 +---------------- Step 1490000 ----- CPU = 16160.0930 (sec) ---------------- +TotEng = -3333.7489 KinEng = 632.4927 Temp = 293.0776 +PotEng = -3966.2416 E_bond = 1.0831 E_angle = 0.4771 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.6380 +E_coul = 27033.6445 E_long = -31791.0842 Press = 1019.3466 +Volume = 10982.4433 +---------------- Step 1495000 ----- CPU = 16209.5400 (sec) ---------------- +TotEng = -3292.8415 KinEng = 642.8206 Temp = 297.8632 +PotEng = -3935.6621 E_bond = 2.3123 E_angle = 1.2462 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.0809 +E_coul = 27065.7845 E_long = -31787.0861 Press = 216.2180 +Volume = 11174.0313 adapt lambda = 0.75 q1 = -0.18 q2 = 0.045 ----------------- Step 1500000 ----- CPU = 8158.4070 (sec) ---------------- -TotEng = -3345.1650 KinEng = 632.5554 Temp = 293.1066 -PotEng = -3977.7203 E_bond = 0.5328 E_angle = 1.2104 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.8100 -E_coul = 27021.6915 E_long = -31744.9649 Press = 185.6905 -Volume = 10827.0834 ----------------- Step 1505000 ----- CPU = 8184.2268 (sec) ---------------- -TotEng = -3356.8611 KinEng = 638.5133 Temp = 295.8674 -PotEng = -3995.3744 E_bond = 0.3164 E_angle = 1.4629 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.4904 -E_coul = 26994.2269 E_long = -31741.8709 Press = -274.9885 -Volume = 11011.3832 ----------------- Step 1510000 ----- CPU = 8209.7919 (sec) ---------------- -TotEng = -3264.7092 KinEng = 657.5692 Temp = 304.6973 -PotEng = -3922.2784 E_bond = 0.3041 E_angle = 2.4702 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.2806 -E_coul = 27111.5082 E_long = -31742.8414 Press = -187.9682 -Volume = 10927.1372 ----------------- Step 1515000 ----- CPU = 8235.2332 (sec) ---------------- -TotEng = -3339.9994 KinEng = 626.8422 Temp = 290.4593 -PotEng = -3966.8416 E_bond = 0.5534 E_angle = 2.0982 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.8584 -E_coul = 27026.1277 E_long = -31740.4793 Press = 100.8718 -Volume = 10840.9880 ----------------- Step 1520000 ----- CPU = 8261.0681 (sec) ---------------- -TotEng = -3272.2512 KinEng = 642.9603 Temp = 297.9280 -PotEng = -3915.2115 E_bond = 1.2007 E_angle = 1.3120 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.5660 -E_coul = 27052.8958 E_long = -31743.1859 Press = 823.5532 -Volume = 11016.7914 ----------------- Step 1525000 ----- CPU = 8288.8177 (sec) ---------------- -TotEng = -3321.9500 KinEng = 643.5047 Temp = 298.1802 -PotEng = -3965.4547 E_bond = 0.5927 E_angle = 0.3605 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 804.0272 -E_coul = 26971.4148 E_long = -31741.8498 Press = 772.5237 -Volume = 11110.3218 ----------------- Step 1530000 ----- CPU = 8316.1323 (sec) ---------------- -TotEng = -3360.6554 KinEng = 636.2195 Temp = 294.8045 -PotEng = -3996.8750 E_bond = 0.7981 E_angle = 0.5705 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.3867 -E_coul = 26980.3214 E_long = -31743.9517 Press = -152.3108 -Volume = 11006.4919 ----------------- Step 1535000 ----- CPU = 8343.3690 (sec) ---------------- -TotEng = -3313.1967 KinEng = 666.6414 Temp = 308.9011 -PotEng = -3979.8381 E_bond = 1.1262 E_angle = 0.9562 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.8698 -E_coul = 27023.3331 E_long = -31742.1234 Press = -408.2659 -Volume = 11068.0187 ----------------- Step 1540000 ----- CPU = 8371.1064 (sec) ---------------- -TotEng = -3237.3802 KinEng = 658.2338 Temp = 305.0052 -PotEng = -3895.6140 E_bond = 0.4659 E_angle = 2.7845 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 665.5999 -E_coul = 27173.4730 E_long = -31737.9372 Press = -736.6780 -Volume = 10898.2196 ----------------- Step 1545000 ----- CPU = 8399.1267 (sec) ---------------- -TotEng = -3307.2401 KinEng = 623.6958 Temp = 289.0014 -PotEng = -3930.9359 E_bond = 1.3150 E_angle = 1.6111 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.5992 -E_coul = 27052.9134 E_long = -31742.3747 Press = 781.1830 -Volume = 10805.5328 ----------------- Step 1550000 ----- CPU = 8427.0093 (sec) ---------------- -TotEng = -3320.8660 KinEng = 638.9799 Temp = 296.0836 -PotEng = -3959.8460 E_bond = 0.6301 E_angle = 2.1943 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.7784 -E_coul = 27060.8622 E_long = -31741.3109 Press = -538.9203 -Volume = 10821.1122 ----------------- Step 1555000 ----- CPU = 8454.2843 (sec) ---------------- -TotEng = -3265.6755 KinEng = 664.3541 Temp = 307.8412 -PotEng = -3930.0296 E_bond = 0.4226 E_angle = 1.9918 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.9651 -E_coul = 27084.8721 E_long = -31742.2811 Press = -102.8115 -Volume = 10907.7282 ----------------- Step 1560000 ----- CPU = 8481.6574 (sec) ---------------- -TotEng = -3273.1593 KinEng = 646.0304 Temp = 299.3506 -PotEng = -3919.1897 E_bond = 1.1588 E_angle = 1.1648 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.6872 -E_coul = 27078.6705 E_long = -31740.8711 Press = -80.2086 -Volume = 11024.3450 ----------------- Step 1565000 ----- CPU = 8509.3545 (sec) ---------------- -TotEng = -3270.6208 KinEng = 653.2085 Temp = 302.6767 -PotEng = -3923.8292 E_bond = 0.2792 E_angle = 2.7830 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.6908 -E_coul = 27037.1409 E_long = -31741.7231 Press = 876.2949 -Volume = 10910.6870 ----------------- Step 1570000 ----- CPU = 8536.5446 (sec) ---------------- -TotEng = -3325.9349 KinEng = 646.3388 Temp = 299.4935 -PotEng = -3972.2736 E_bond = 0.7875 E_angle = 0.5667 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.1741 -E_coul = 26982.3365 E_long = -31743.1385 Press = 425.8262 -Volume = 11124.1749 ----------------- Step 1575000 ----- CPU = 8563.8922 (sec) ---------------- -TotEng = -3311.5706 KinEng = 642.8058 Temp = 297.8564 -PotEng = -3954.3764 E_bond = 0.6817 E_angle = 0.7578 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.0048 -E_coul = 27096.4970 E_long = -31740.3177 Press = -1382.2522 -Volume = 11027.7746 ----------------- Step 1580000 ----- CPU = 8591.4701 (sec) ---------------- -TotEng = -3281.9540 KinEng = 684.2291 Temp = 317.0507 -PotEng = -3966.1831 E_bond = 0.5997 E_angle = 0.7839 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.0730 -E_coul = 27043.3525 E_long = -31738.9923 Press = -779.9540 -Volume = 11213.6112 ----------------- Step 1585000 ----- CPU = 8619.0329 (sec) ---------------- -TotEng = -3242.8287 KinEng = 648.0810 Temp = 300.3008 -PotEng = -3890.9097 E_bond = 0.7124 E_angle = 0.5087 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 662.8121 -E_coul = 27185.8677 E_long = -31740.8105 Press = -1184.0377 -Volume = 11293.3578 ----------------- Step 1590000 ----- CPU = 8646.4903 (sec) ---------------- -TotEng = -3277.3748 KinEng = 666.6508 Temp = 308.9054 -PotEng = -3944.0256 E_bond = 0.1946 E_angle = 0.5970 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.9631 -E_coul = 27075.3094 E_long = -31742.0898 Press = -449.0253 -Volume = 11087.0834 ----------------- Step 1595000 ----- CPU = 8673.9330 (sec) ---------------- -TotEng = -3263.4050 KinEng = 649.7336 Temp = 301.0665 -PotEng = -3913.1386 E_bond = 0.8400 E_angle = 2.7077 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.8821 -E_coul = 27100.9041 E_long = -31742.4725 Press = 126.2520 -Volume = 10877.9606 +---------------- Step 1500000 ----- CPU = 16258.7198 (sec) ---------------- +TotEng = -3253.8512 KinEng = 642.0039 Temp = 297.4848 +PotEng = -3895.8551 E_bond = 0.7898 E_angle = 1.8483 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.8795 +E_coul = 27161.0195 E_long = -31790.3921 Press = 100.4350 +Volume = 11183.3393 +---------------- Step 1505000 ----- CPU = 16303.2275 (sec) ---------------- +TotEng = -3372.2456 KinEng = 622.6435 Temp = 288.5138 +PotEng = -3994.8890 E_bond = 0.2947 E_angle = 0.3971 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.1355 +E_coul = 27074.6368 E_long = -31786.3532 Press = -690.9442 +Volume = 10801.7604 +---------------- Step 1510000 ----- CPU = 16350.9727 (sec) ---------------- +TotEng = -3289.5771 KinEng = 649.6323 Temp = 301.0196 +PotEng = -3939.2094 E_bond = 0.8445 E_angle = 1.9723 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.5314 +E_coul = 27068.4306 E_long = -31785.9882 Press = 742.7641 +Volume = 11048.4412 +---------------- Step 1515000 ----- CPU = 16403.2225 (sec) ---------------- +TotEng = -3391.7089 KinEng = 596.1450 Temp = 276.2352 +PotEng = -3987.8539 E_bond = 0.9053 E_angle = 2.6316 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.5806 +E_coul = 27057.9264 E_long = -31789.8979 Press = -210.8323 +Volume = 10921.1315 +---------------- Step 1520000 ----- CPU = 16455.3199 (sec) ---------------- +TotEng = -3295.8478 KinEng = 644.7565 Temp = 298.7603 +PotEng = -3940.6043 E_bond = 0.6540 E_angle = 1.7050 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.0133 +E_coul = 27126.4924 E_long = -31790.4690 Press = -702.4609 +Volume = 11194.0331 +---------------- Step 1525000 ----- CPU = 16509.7985 (sec) ---------------- +TotEng = -3287.6453 KinEng = 663.7507 Temp = 307.5616 +PotEng = -3951.3960 E_bond = 2.0209 E_angle = 1.0455 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.0651 +E_coul = 27073.7163 E_long = -31790.2439 Press = 582.4588 +Volume = 10913.6111 +---------------- Step 1530000 ----- CPU = 16565.1297 (sec) ---------------- +TotEng = -3306.8587 KinEng = 691.3843 Temp = 320.3661 +PotEng = -3998.2429 E_bond = 1.2656 E_angle = 1.8074 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.4976 +E_coul = 27021.4672 E_long = -31788.2807 Press = 328.6464 +Volume = 10898.2857 +---------------- Step 1535000 ----- CPU = 16619.8402 (sec) ---------------- +TotEng = -3315.6627 KinEng = 652.4577 Temp = 302.3288 +PotEng = -3968.1204 E_bond = 1.4846 E_angle = 1.9827 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.9305 +E_coul = 27084.5440 E_long = -31788.0622 Press = 72.9274 +Volume = 10911.6507 +---------------- Step 1540000 ----- CPU = 16674.0322 (sec) ---------------- +TotEng = -3392.0238 KinEng = 627.5269 Temp = 290.7766 +PotEng = -4019.5508 E_bond = 1.1971 E_angle = 2.0675 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.4174 +E_coul = 27007.9088 E_long = -31790.1416 Press = -280.6430 +Volume = 11057.3044 +---------------- Step 1545000 ----- CPU = 16729.5434 (sec) ---------------- +TotEng = -3324.4160 KinEng = 632.3369 Temp = 293.0054 +PotEng = -3956.7529 E_bond = 0.4654 E_angle = 2.7653 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.9396 +E_coul = 27100.8028 E_long = -31790.7261 Press = -398.7744 +Volume = 10967.8646 +---------------- Step 1550000 ----- CPU = 16785.7000 (sec) ---------------- +TotEng = -3303.9838 KinEng = 652.7684 Temp = 302.4728 +PotEng = -3956.7522 E_bond = 0.7640 E_angle = 3.5934 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.1919 +E_coul = 27095.7623 E_long = -31791.0637 Press = -210.2118 +Volume = 10902.6009 +---------------- Step 1555000 ----- CPU = 16840.6550 (sec) ---------------- +TotEng = -3352.8875 KinEng = 607.7330 Temp = 281.6047 +PotEng = -3960.6205 E_bond = 0.7187 E_angle = 1.0299 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.3344 +E_coul = 27108.1226 E_long = -31786.8261 Press = -405.9740 +Volume = 10962.7913 +---------------- Step 1560000 ----- CPU = 16894.7405 (sec) ---------------- +TotEng = -3296.2056 KinEng = 650.1550 Temp = 301.2618 +PotEng = -3946.3606 E_bond = 1.1749 E_angle = 0.7320 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.5040 +E_coul = 27129.5792 E_long = -31788.3508 Press = -967.5566 +Volume = 11306.8648 +---------------- Step 1565000 ----- CPU = 16949.3428 (sec) ---------------- +TotEng = -3303.2815 KinEng = 636.6341 Temp = 294.9966 +PotEng = -3939.9157 E_bond = 0.3645 E_angle = 1.1484 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.2246 +E_coul = 27134.8280 E_long = -31790.4812 Press = -607.3587 +Volume = 11224.5961 +---------------- Step 1570000 ----- CPU = 17004.8970 (sec) ---------------- +TotEng = -3335.8073 KinEng = 630.1817 Temp = 292.0068 +PotEng = -3965.9890 E_bond = 0.9466 E_angle = 2.6699 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.0401 +E_coul = 27093.6645 E_long = -31789.3101 Press = -230.4578 +Volume = 10777.2797 +---------------- Step 1575000 ----- CPU = 17060.9257 (sec) ---------------- +TotEng = -3249.1458 KinEng = 634.5604 Temp = 294.0357 +PotEng = -3883.7062 E_bond = 2.3473 E_angle = 1.2997 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.4905 +E_coul = 27209.5952 E_long = -31791.4388 Press = -275.1468 +Volume = 10729.8234 +---------------- Step 1580000 ----- CPU = 17116.3898 (sec) ---------------- +TotEng = -3301.1768 KinEng = 667.1705 Temp = 309.1462 +PotEng = -3968.3473 E_bond = 0.7364 E_angle = 1.6666 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.1033 +E_coul = 27100.8210 E_long = -31789.6745 Press = -760.9792 +Volume = 10940.2534 +---------------- Step 1585000 ----- CPU = 17171.3206 (sec) ---------------- +TotEng = -3318.1284 KinEng = 657.8794 Temp = 304.8410 +PotEng = -3976.0077 E_bond = 1.8089 E_angle = 1.5036 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.4638 +E_coul = 27032.8795 E_long = -31789.6635 Press = 158.5110 +Volume = 11102.1394 +---------------- Step 1590000 ----- CPU = 17227.0185 (sec) ---------------- +TotEng = -3323.0564 KinEng = 610.8538 Temp = 283.0508 +PotEng = -3933.9103 E_bond = 1.0360 E_angle = 3.6069 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.1021 +E_coul = 27118.6653 E_long = -31787.3205 Press = 44.7839 +Volume = 10852.4126 +---------------- Step 1595000 ----- CPU = 17282.9571 (sec) ---------------- +TotEng = -3320.9120 KinEng = 670.5533 Temp = 310.7137 +PotEng = -3991.4653 E_bond = 0.4064 E_angle = 1.7033 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.2682 +E_coul = 27022.3304 E_long = -31791.1736 Press = 353.2450 +Volume = 11077.3378 adapt lambda = 0.8 q1 = -0.192 q2 = 0.048 ----------------- Step 1600000 ----- CPU = 8701.2761 (sec) ---------------- -TotEng = -3250.7396 KinEng = 669.7291 Temp = 310.3318 -PotEng = -3920.4687 E_bond = 0.6962 E_angle = 0.7018 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 650.5556 -E_coul = 27171.2796 E_long = -31743.7019 Press = -1665.9809 -Volume = 11195.9641 ----------------- Step 1605000 ----- CPU = 8727.7138 (sec) ---------------- -TotEng = -3282.0729 KinEng = 666.3034 Temp = 308.7445 -PotEng = -3948.3763 E_bond = 0.2207 E_angle = 0.9340 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.0397 -E_coul = 27048.7321 E_long = -31743.3027 Press = 245.5216 -Volume = 10827.5646 ----------------- Step 1610000 ----- CPU = 8753.4822 (sec) ---------------- -TotEng = -3220.3464 KinEng = 688.0942 Temp = 318.8416 -PotEng = -3908.4407 E_bond = 0.6464 E_angle = 1.0090 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.5504 -E_coul = 27140.8921 E_long = -31742.5385 Press = -583.0791 -Volume = 11056.1303 ----------------- Step 1615000 ----- CPU = 8779.3942 (sec) ---------------- -TotEng = -3297.6174 KinEng = 656.5300 Temp = 304.2158 -PotEng = -3954.1475 E_bond = 0.8971 E_angle = 0.5458 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.6595 -E_coul = 27041.0626 E_long = -31742.3124 Press = 179.0412 -Volume = 10993.8499 ----------------- Step 1620000 ----- CPU = 8804.9241 (sec) ---------------- -TotEng = -3338.7885 KinEng = 607.4102 Temp = 281.4552 -PotEng = -3946.1987 E_bond = 0.9123 E_angle = 2.1515 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.5335 -E_coul = 27043.0688 E_long = -31736.8648 Press = -241.5570 -Volume = 11227.9030 ----------------- Step 1625000 ----- CPU = 8831.6418 (sec) ---------------- -TotEng = -3294.0897 KinEng = 624.5277 Temp = 289.3869 -PotEng = -3918.6173 E_bond = 0.2604 E_angle = 2.2712 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.7590 -E_coul = 27082.0292 E_long = -31740.9371 Press = -47.3053 -Volume = 11112.4614 ----------------- Step 1630000 ----- CPU = 8859.5332 (sec) ---------------- -TotEng = -3317.2526 KinEng = 642.2928 Temp = 297.6187 -PotEng = -3959.5454 E_bond = 1.7470 E_angle = 1.2989 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.7558 -E_coul = 27041.5839 E_long = -31741.9311 Press = -365.1603 -Volume = 11121.2676 ----------------- Step 1635000 ----- CPU = 8886.9293 (sec) ---------------- -TotEng = -3356.6019 KinEng = 642.8444 Temp = 297.8743 -PotEng = -3999.4463 E_bond = 0.2590 E_angle = 1.2884 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.5352 -E_coul = 27051.3760 E_long = -31741.9049 Press = -1660.4330 -Volume = 11119.5193 ----------------- Step 1640000 ----- CPU = 8913.7959 (sec) ---------------- -TotEng = -3274.0205 KinEng = 614.2550 Temp = 284.6268 -PotEng = -3888.2754 E_bond = 0.5851 E_angle = 1.1279 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.7373 -E_coul = 27084.8478 E_long = -31743.5735 Press = 911.0706 -Volume = 11080.2210 ----------------- Step 1645000 ----- CPU = 8940.8963 (sec) ---------------- -TotEng = -3326.1006 KinEng = 656.0583 Temp = 303.9972 -PotEng = -3982.1589 E_bond = 0.7088 E_angle = 0.6643 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.3621 -E_coul = 27052.5062 E_long = -31745.4002 Press = -765.8215 -Volume = 10948.6464 ----------------- Step 1650000 ----- CPU = 8967.9314 (sec) ---------------- -TotEng = -3326.9195 KinEng = 640.8257 Temp = 296.9389 -PotEng = -3967.7452 E_bond = 2.1768 E_angle = 0.5854 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.2798 -E_coul = 26999.9878 E_long = -31740.7750 Press = 1164.6287 -Volume = 10668.2662 ----------------- Step 1655000 ----- CPU = 8995.6020 (sec) ---------------- -TotEng = -3294.1071 KinEng = 671.5255 Temp = 311.1642 -PotEng = -3965.6326 E_bond = 1.7074 E_angle = 1.7516 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.8796 -E_coul = 27057.2758 E_long = -31742.2470 Press = -703.7251 -Volume = 10975.0455 ----------------- Step 1660000 ----- CPU = 9023.8188 (sec) ---------------- -TotEng = -3283.6380 KinEng = 679.8785 Temp = 315.0347 -PotEng = -3963.5165 E_bond = 0.5767 E_angle = 1.6123 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.0242 -E_coul = 27020.3325 E_long = -31742.0622 Press = 459.7210 -Volume = 10962.7621 ----------------- Step 1665000 ----- CPU = 9051.0202 (sec) ---------------- -TotEng = -3376.6616 KinEng = 618.8926 Temp = 286.7758 -PotEng = -3995.5542 E_bond = 2.1128 E_angle = 1.2483 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.5957 -E_coul = 27032.5741 E_long = -31742.0851 Press = -1623.8570 -Volume = 11178.8228 ----------------- Step 1670000 ----- CPU = 9078.1112 (sec) ---------------- -TotEng = -3322.2957 KinEng = 627.3250 Temp = 290.6831 -PotEng = -3949.6207 E_bond = 1.0414 E_angle = 2.0675 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.1752 -E_coul = 27096.1217 E_long = -31742.0264 Press = -1104.9030 -Volume = 11131.2431 ----------------- Step 1675000 ----- CPU = 9105.5140 (sec) ---------------- -TotEng = -3386.8801 KinEng = 656.4844 Temp = 304.1946 -PotEng = -4043.3645 E_bond = 0.8850 E_angle = 3.7450 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 816.4161 -E_coul = 26877.9055 E_long = -31742.3161 Press = 819.2238 -Volume = 10749.2476 ----------------- Step 1680000 ----- CPU = 9132.4067 (sec) ---------------- -TotEng = -3291.9874 KinEng = 670.2096 Temp = 310.5544 -PotEng = -3962.1969 E_bond = 1.2786 E_angle = 1.6475 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.1291 -E_coul = 27020.4145 E_long = -31740.6667 Press = -11.7377 -Volume = 11114.0334 ----------------- Step 1685000 ----- CPU = 9159.4681 (sec) ---------------- -TotEng = -3289.1361 KinEng = 643.7646 Temp = 298.3006 -PotEng = -3932.9006 E_bond = 1.7181 E_angle = 3.6054 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.0999 -E_coul = 27056.5379 E_long = -31741.8620 Press = 388.2544 -Volume = 10712.9806 ----------------- Step 1690000 ----- CPU = 9186.5128 (sec) ---------------- -TotEng = -3353.9799 KinEng = 638.0864 Temp = 295.6696 -PotEng = -3992.0663 E_bond = 1.1169 E_angle = 2.3642 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.3010 -E_coul = 27028.8012 E_long = -31746.6496 Press = -709.9731 -Volume = 10816.0977 ----------------- Step 1695000 ----- CPU = 9214.4905 (sec) ---------------- -TotEng = -3299.5345 KinEng = 641.1494 Temp = 297.0889 -PotEng = -3940.6839 E_bond = 2.5632 E_angle = 1.8462 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.1720 -E_coul = 27081.5186 E_long = -31743.7840 Press = -680.7639 -Volume = 11177.7932 +---------------- Step 1600000 ----- CPU = 17338.1295 (sec) ---------------- +TotEng = -3303.0326 KinEng = 624.3769 Temp = 289.3170 +PotEng = -3927.4095 E_bond = 0.2883 E_angle = 0.9315 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 674.6005 +E_coul = 27186.4156 E_long = -31789.6454 Press = -1040.2919 +Volume = 10950.0010 +---------------- Step 1605000 ----- CPU = 17390.4656 (sec) ---------------- +TotEng = -3265.5144 KinEng = 644.5009 Temp = 298.6419 +PotEng = -3910.0153 E_bond = 1.2008 E_angle = 1.5265 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.8617 +E_coul = 27128.0530 E_long = -31791.6573 Press = 105.1460 +Volume = 11082.9724 +---------------- Step 1610000 ----- CPU = 17442.4388 (sec) ---------------- +TotEng = -3293.4260 KinEng = 641.1701 Temp = 297.0984 +PotEng = -3934.5961 E_bond = 1.0614 E_angle = 2.1567 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.9696 +E_coul = 27146.8926 E_long = -31790.6764 Press = -863.1100 +Volume = 11036.5895 +---------------- Step 1615000 ----- CPU = 17494.0378 (sec) ---------------- +TotEng = -3276.8602 KinEng = 642.8089 Temp = 297.8578 +PotEng = -3919.6691 E_bond = 0.5514 E_angle = 1.2419 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.8993 +E_coul = 27185.0123 E_long = -31789.3740 Press = -915.2552 +Volume = 10951.3068 +---------------- Step 1620000 ----- CPU = 17545.8231 (sec) ---------------- +TotEng = -3303.8230 KinEng = 668.3637 Temp = 309.6991 +PotEng = -3972.1868 E_bond = 1.0241 E_angle = 2.8265 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.5279 +E_coul = 27054.1464 E_long = -31785.7116 Press = 70.4596 +Volume = 10949.7138 +---------------- Step 1625000 ----- CPU = 17601.5739 (sec) ---------------- +TotEng = -3385.5344 KinEng = 628.7590 Temp = 291.3475 +PotEng = -4014.2933 E_bond = 0.6037 E_angle = 2.3890 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.1461 +E_coul = 27007.2835 E_long = -31789.7157 Press = 17.3643 +Volume = 10852.1989 +---------------- Step 1630000 ----- CPU = 17657.8019 (sec) ---------------- +TotEng = -3315.0981 KinEng = 648.3522 Temp = 300.4264 +PotEng = -3963.4503 E_bond = 0.1057 E_angle = 2.9770 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 662.4923 +E_coul = 27161.1549 E_long = -31790.1802 Press = -1215.6415 +Volume = 10713.9151 +---------------- Step 1635000 ----- CPU = 17714.6520 (sec) ---------------- +TotEng = -3324.8871 KinEng = 624.2545 Temp = 289.2603 +PotEng = -3949.1416 E_bond = 0.1624 E_angle = 1.8214 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.2117 +E_coul = 27110.5025 E_long = -31788.8397 Press = -268.6045 +Volume = 10941.9701 +---------------- Step 1640000 ----- CPU = 17770.1843 (sec) ---------------- +TotEng = -3256.6091 KinEng = 659.9757 Temp = 305.8124 +PotEng = -3916.5849 E_bond = 0.5332 E_angle = 3.0408 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.9036 +E_coul = 27121.2349 E_long = -31790.2973 Press = 721.5419 +Volume = 10848.7590 +---------------- Step 1645000 ----- CPU = 17825.4385 (sec) ---------------- +TotEng = -3313.6401 KinEng = 639.1534 Temp = 296.1640 +PotEng = -3952.7935 E_bond = 0.2392 E_angle = 0.9102 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 663.3339 +E_coul = 27171.2158 E_long = -31788.4927 Press = -1268.4725 +Volume = 10844.7002 +---------------- Step 1650000 ----- CPU = 17881.1399 (sec) ---------------- +TotEng = -3312.3745 KinEng = 654.7741 Temp = 303.4021 +PotEng = -3967.1486 E_bond = 0.6436 E_angle = 3.3416 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.6340 +E_coul = 27032.6599 E_long = -31789.4277 Press = 875.7902 +Volume = 11032.3536 +---------------- Step 1655000 ----- CPU = 17936.4414 (sec) ---------------- +TotEng = -3330.8471 KinEng = 629.5925 Temp = 291.7337 +PotEng = -3960.4395 E_bond = 0.6680 E_angle = 2.9641 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.9580 +E_coul = 27141.1893 E_long = -31789.2189 Press = -1508.2826 +Volume = 11298.0290 +---------------- Step 1660000 ----- CPU = 17993.5054 (sec) ---------------- +TotEng = -3295.5993 KinEng = 630.3232 Temp = 292.0723 +PotEng = -3925.9225 E_bond = 0.8775 E_angle = 2.1398 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 674.0031 +E_coul = 27185.0757 E_long = -31788.0186 Press = -1000.1809 +Volume = 10842.0865 +---------------- Step 1665000 ----- CPU = 18050.4756 (sec) ---------------- +TotEng = -3233.4566 KinEng = 655.1262 Temp = 303.5653 +PotEng = -3888.5828 E_bond = 0.1933 E_angle = 0.4630 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.2934 +E_coul = 27174.8475 E_long = -31787.3800 Press = -400.1345 +Volume = 11263.8701 +---------------- Step 1670000 ----- CPU = 18106.1004 (sec) ---------------- +TotEng = -3319.4982 KinEng = 653.6310 Temp = 302.8724 +PotEng = -3973.1292 E_bond = 1.1906 E_angle = 2.1694 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 802.8856 +E_coul = 27008.0955 E_long = -31787.4703 Press = 914.3637 +Volume = 11006.6393 +---------------- Step 1675000 ----- CPU = 18161.5997 (sec) ---------------- +TotEng = -3356.3150 KinEng = 636.3901 Temp = 294.8835 +PotEng = -3992.7050 E_bond = 0.2840 E_angle = 1.4087 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.3173 +E_coul = 27071.8004 E_long = -31792.5155 Press = -487.4267 +Volume = 10868.1428 +---------------- Step 1680000 ----- CPU = 18217.3760 (sec) ---------------- +TotEng = -3298.3425 KinEng = 627.4718 Temp = 290.7511 +PotEng = -3925.8143 E_bond = 0.2323 E_angle = 0.8393 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.9037 +E_coul = 27110.4432 E_long = -31790.2328 Press = 402.1736 +Volume = 11031.5757 +---------------- Step 1685000 ----- CPU = 18273.6302 (sec) ---------------- +TotEng = -3275.5733 KinEng = 620.5016 Temp = 287.5213 +PotEng = -3896.0749 E_bond = 1.2279 E_angle = 1.3722 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.8388 +E_coul = 27160.2982 E_long = -31789.8119 Press = 94.1338 +Volume = 10992.9329 +---------------- Step 1690000 ----- CPU = 18328.5574 (sec) ---------------- +TotEng = -3281.8567 KinEng = 623.0013 Temp = 288.6796 +PotEng = -3904.8580 E_bond = 0.7234 E_angle = 0.7733 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.9739 +E_coul = 27106.6660 E_long = -31788.9947 Press = 600.3756 +Volume = 11186.4778 +---------------- Step 1695000 ----- CPU = 18384.2774 (sec) ---------------- +TotEng = -3321.5748 KinEng = 620.3757 Temp = 287.4629 +PotEng = -3941.9505 E_bond = 0.6533 E_angle = 0.4666 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.2169 +E_coul = 27140.1791 E_long = -31787.4664 Press = -955.2626 +Volume = 11100.9973 adapt lambda = 0.85 q1 = -0.204 q2 = 0.051 ----------------- Step 1700000 ----- CPU = 9241.4052 (sec) ---------------- -TotEng = -3344.4979 KinEng = 586.8425 Temp = 271.9247 -PotEng = -3931.3404 E_bond = 2.4986 E_angle = 1.8795 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 801.9996 -E_coul = 27005.2915 E_long = -31743.0095 Press = 1134.7106 -Volume = 11144.1215 ----------------- Step 1705000 ----- CPU = 9266.6566 (sec) ---------------- -TotEng = -3273.0570 KinEng = 630.2335 Temp = 292.0308 -PotEng = -3903.2905 E_bond = 1.3093 E_angle = 3.7181 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.3591 -E_coul = 27130.2550 E_long = -31737.9319 Press = -468.9740 -Volume = 11040.7881 ----------------- Step 1710000 ----- CPU = 9292.2714 (sec) ---------------- -TotEng = -3341.6943 KinEng = 651.7198 Temp = 301.9869 -PotEng = -3993.4141 E_bond = 3.2876 E_angle = 1.2335 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.9507 -E_coul = 26956.2686 E_long = -31742.1545 Press = 382.8114 -Volume = 10897.0774 ----------------- Step 1715000 ----- CPU = 9318.4253 (sec) ---------------- -TotEng = -3314.9907 KinEng = 632.0179 Temp = 292.8576 -PotEng = -3947.0086 E_bond = 2.1843 E_angle = 1.0760 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.2481 -E_coul = 27083.6446 E_long = -31742.1616 Press = -840.4753 -Volume = 11197.1165 ----------------- Step 1720000 ----- CPU = 9343.9134 (sec) ---------------- -TotEng = -3291.1433 KinEng = 638.3287 Temp = 295.7819 -PotEng = -3929.4720 E_bond = 0.3611 E_angle = 2.6361 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.9819 -E_coul = 27028.7016 E_long = -31740.1527 Press = 1100.0247 -Volume = 10831.9532 ----------------- Step 1725000 ----- CPU = 9371.3738 (sec) ---------------- -TotEng = -3265.3700 KinEng = 644.0159 Temp = 298.4171 -PotEng = -3909.3859 E_bond = 1.0543 E_angle = 2.0693 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.2585 -E_coul = 27097.7846 E_long = -31740.5527 Press = 248.2863 -Volume = 10970.8985 ----------------- Step 1730000 ----- CPU = 9397.9025 (sec) ---------------- -TotEng = -3321.6739 KinEng = 650.0304 Temp = 301.2041 -PotEng = -3971.7043 E_bond = 1.1326 E_angle = 0.9370 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.6267 -E_coul = 26991.9536 E_long = -31742.3543 Press = 370.9957 -Volume = 11052.4194 ----------------- Step 1735000 ----- CPU = 9425.1719 (sec) ---------------- -TotEng = -3279.8672 KinEng = 658.1066 Temp = 304.9463 -PotEng = -3937.9738 E_bond = 0.6331 E_angle = 2.8110 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.0743 -E_coul = 27079.3388 E_long = -31741.8309 Press = 6.1742 -Volume = 10872.5133 ----------------- Step 1740000 ----- CPU = 9452.7221 (sec) ---------------- -TotEng = -3318.6969 KinEng = 612.6673 Temp = 283.8911 -PotEng = -3931.3641 E_bond = 1.1874 E_angle = 2.8012 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.2208 -E_coul = 27014.5620 E_long = -31741.1356 Press = 961.6831 -Volume = 11010.1971 ----------------- Step 1745000 ----- CPU = 9479.8264 (sec) ---------------- -TotEng = -3286.2267 KinEng = 643.8020 Temp = 298.3180 -PotEng = -3930.0287 E_bond = 0.3156 E_angle = 1.2917 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.8600 -E_coul = 27084.3277 E_long = -31743.8237 Press = -125.4353 -Volume = 10923.9773 ----------------- Step 1750000 ----- CPU = 9507.3203 (sec) ---------------- -TotEng = -3233.5847 KinEng = 671.0918 Temp = 310.9632 -PotEng = -3904.6765 E_bond = 0.9461 E_angle = 0.5587 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 671.9153 -E_coul = 27163.9139 E_long = -31742.0105 Press = -830.8400 -Volume = 10740.4021 ----------------- Step 1755000 ----- CPU = 9534.8077 (sec) ---------------- -TotEng = -3361.0623 KinEng = 631.6734 Temp = 292.6980 -PotEng = -3992.7357 E_bond = 0.5241 E_angle = 1.6114 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.5886 -E_coul = 26974.7243 E_long = -31743.1841 Press = 740.8877 -Volume = 10694.8199 ----------------- Step 1760000 ----- CPU = 9561.9745 (sec) ---------------- -TotEng = -3262.8649 KinEng = 670.6155 Temp = 310.7426 -PotEng = -3933.4804 E_bond = 0.6504 E_angle = 2.1297 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.7037 -E_coul = 27059.4850 E_long = -31740.4492 Press = 4.1460 -Volume = 11084.2632 ----------------- Step 1765000 ----- CPU = 9589.3599 (sec) ---------------- -TotEng = -3362.1902 KinEng = 630.6838 Temp = 292.2394 -PotEng = -3992.8740 E_bond = 1.7642 E_angle = 0.5810 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.7664 -E_coul = 26998.4100 E_long = -31740.3957 Press = 41.2656 -Volume = 10831.5999 ----------------- Step 1770000 ----- CPU = 9616.6197 (sec) ---------------- -TotEng = -3242.7814 KinEng = 661.5622 Temp = 306.5475 -PotEng = -3904.3437 E_bond = 0.7333 E_angle = 2.0189 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.6969 -E_coul = 27091.4457 E_long = -31741.2385 Press = 270.7477 -Volume = 11088.5169 ----------------- Step 1775000 ----- CPU = 9644.2643 (sec) ---------------- -TotEng = -3361.7576 KinEng = 619.0674 Temp = 286.8567 -PotEng = -3980.8250 E_bond = 2.0874 E_angle = 0.8092 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.3002 -E_coul = 26995.3575 E_long = -31742.3793 Press = 367.5126 -Volume = 10839.2946 ----------------- Step 1780000 ----- CPU = 9671.7574 (sec) ---------------- -TotEng = -3343.1413 KinEng = 648.5328 Temp = 300.5101 -PotEng = -3991.6741 E_bond = 1.2073 E_angle = 3.4880 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.7658 -E_coul = 26954.4497 E_long = -31745.5849 Press = 941.5814 -Volume = 10790.8135 ----------------- Step 1785000 ----- CPU = 9699.3412 (sec) ---------------- -TotEng = -3306.5713 KinEng = 620.1236 Temp = 287.3462 -PotEng = -3926.6949 E_bond = 1.0278 E_angle = 2.6185 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.2431 -E_coul = 27064.4789 E_long = -31741.0633 Press = -131.3086 -Volume = 11277.2418 ----------------- Step 1790000 ----- CPU = 9726.0422 (sec) ---------------- -TotEng = -3305.3248 KinEng = 620.9530 Temp = 287.7305 -PotEng = -3926.2778 E_bond = 1.1949 E_angle = 2.2597 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 681.4636 -E_coul = 27133.2054 E_long = -31744.4014 Press = -975.6871 -Volume = 10950.7282 ----------------- Step 1795000 ----- CPU = 9753.3234 (sec) ---------------- -TotEng = -3301.2212 KinEng = 652.6189 Temp = 302.4035 -PotEng = -3953.8401 E_bond = 2.2973 E_angle = 1.0103 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.8615 -E_coul = 27024.2921 E_long = -31744.3013 Press = 352.5576 -Volume = 11005.2270 +---------------- Step 1700000 ----- CPU = 18439.6503 (sec) ---------------- +TotEng = -3312.7003 KinEng = 646.9779 Temp = 299.7896 +PotEng = -3959.6782 E_bond = 0.6906 E_angle = 1.3606 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.0208 +E_coul = 27135.7167 E_long = -31786.4669 Press = -1129.7569 +Volume = 10958.1156 +---------------- Step 1705000 ----- CPU = 18491.7699 (sec) ---------------- +TotEng = -3323.8285 KinEng = 657.2653 Temp = 304.5565 +PotEng = -3981.0938 E_bond = 2.0704 E_angle = 1.1671 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 829.2906 +E_coul = 26977.1288 E_long = -31790.7508 Press = 1446.2015 +Volume = 10882.6129 +---------------- Step 1710000 ----- CPU = 18543.7425 (sec) ---------------- +TotEng = -3274.4148 KinEng = 676.8169 Temp = 313.6161 +PotEng = -3951.2318 E_bond = 1.1252 E_angle = 2.4424 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.4001 +E_coul = 27116.6674 E_long = -31788.8668 Press = 146.3964 +Volume = 10774.0321 +---------------- Step 1715000 ----- CPU = 18595.5511 (sec) ---------------- +TotEng = -3252.1210 KinEng = 668.3197 Temp = 309.6788 +PotEng = -3920.4407 E_bond = 1.9323 E_angle = 0.4069 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.4358 +E_coul = 27172.3130 E_long = -31793.5287 Press = -628.3011 +Volume = 10932.2719 +---------------- Step 1720000 ----- CPU = 18646.5833 (sec) ---------------- +TotEng = -3242.8527 KinEng = 669.9983 Temp = 310.4565 +PotEng = -3912.8510 E_bond = 0.1476 E_angle = 1.3900 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 681.4080 +E_coul = 27193.1396 E_long = -31788.9362 Press = -674.8252 +Volume = 10961.5179 +---------------- Step 1725000 ----- CPU = 18702.7723 (sec) ---------------- +TotEng = -3322.3053 KinEng = 655.2988 Temp = 303.6453 +PotEng = -3977.6041 E_bond = 0.8730 E_angle = 1.8536 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.0647 +E_coul = 27117.9082 E_long = -31792.3036 Press = -1388.2678 +Volume = 11060.6816 +---------------- Step 1730000 ----- CPU = 18757.4833 (sec) ---------------- +TotEng = -3306.1807 KinEng = 679.2604 Temp = 314.7483 +PotEng = -3985.4411 E_bond = 0.7739 E_angle = 1.7266 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.9302 +E_coul = 27060.2346 E_long = -31792.1063 Press = -138.0348 +Volume = 11033.6818 +---------------- Step 1735000 ----- CPU = 18811.7688 (sec) ---------------- +TotEng = -3359.6968 KinEng = 613.3346 Temp = 284.2003 +PotEng = -3973.0314 E_bond = 1.0144 E_angle = 2.6050 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.6328 +E_coul = 27039.5613 E_long = -31792.8448 Press = 354.0577 +Volume = 10917.8080 +---------------- Step 1740000 ----- CPU = 18867.6873 (sec) ---------------- +TotEng = -3388.7493 KinEng = 605.8861 Temp = 280.7489 +PotEng = -3994.6354 E_bond = 1.0143 E_angle = 1.1683 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.9289 +E_coul = 27099.0210 E_long = -31791.7680 Press = -1296.7103 +Volume = 10870.7228 +---------------- Step 1745000 ----- CPU = 18923.9518 (sec) ---------------- +TotEng = -3327.1935 KinEng = 644.9392 Temp = 298.8450 +PotEng = -3972.1327 E_bond = 1.6627 E_angle = 0.6670 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.2742 +E_coul = 27093.2079 E_long = -31789.9446 Press = -679.6611 +Volume = 11114.1692 +---------------- Step 1750000 ----- CPU = 18980.0122 (sec) ---------------- +TotEng = -3347.1385 KinEng = 645.6972 Temp = 299.1962 +PotEng = -3992.8357 E_bond = 0.7850 E_angle = 1.7390 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.9456 +E_coul = 27029.8443 E_long = -31790.1497 Press = 341.8915 +Volume = 10954.4278 +---------------- Step 1755000 ----- CPU = 19036.1503 (sec) ---------------- +TotEng = -3276.6502 KinEng = 615.9618 Temp = 285.4177 +PotEng = -3892.6120 E_bond = 0.7271 E_angle = 1.4203 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.5495 +E_coul = 27187.0733 E_long = -31790.3821 Press = -872.2269 +Volume = 11257.3959 +---------------- Step 1760000 ----- CPU = 19092.1533 (sec) ---------------- +TotEng = -3297.6987 KinEng = 657.6338 Temp = 304.7272 +PotEng = -3955.3325 E_bond = 1.1294 E_angle = 1.5802 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.6528 +E_coul = 27088.9945 E_long = -31792.6895 Press = 71.5447 +Volume = 10928.9075 +---------------- Step 1765000 ----- CPU = 19148.4213 (sec) ---------------- +TotEng = -3290.0237 KinEng = 644.4052 Temp = 298.5975 +PotEng = -3934.4289 E_bond = 0.5426 E_angle = 1.1324 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.9828 +E_coul = 27131.1621 E_long = -31791.2488 Press = -98.9588 +Volume = 10815.6210 +---------------- Step 1770000 ----- CPU = 19205.5351 (sec) ---------------- +TotEng = -3329.4771 KinEng = 624.5322 Temp = 289.3890 +PotEng = -3954.0093 E_bond = 1.9477 E_angle = 0.6948 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.5080 +E_coul = 27068.6449 E_long = -31792.8048 Press = 753.0106 +Volume = 10806.7154 +---------------- Step 1775000 ----- CPU = 19262.6776 (sec) ---------------- +TotEng = -3274.6621 KinEng = 648.4586 Temp = 300.4757 +PotEng = -3923.1207 E_bond = 2.6352 E_angle = 1.0950 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.4640 +E_coul = 27082.3006 E_long = -31789.6154 Press = 723.8419 +Volume = 11264.8485 +---------------- Step 1780000 ----- CPU = 19318.1924 (sec) ---------------- +TotEng = -3266.3319 KinEng = 653.8646 Temp = 302.9807 +PotEng = -3920.1965 E_bond = 1.3937 E_angle = 0.8417 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.2531 +E_coul = 27112.6162 E_long = -31791.3012 Press = 906.5383 +Volume = 10712.4829 +---------------- Step 1785000 ----- CPU = 19373.7639 (sec) ---------------- +TotEng = -3378.2152 KinEng = 637.2503 Temp = 295.2821 +PotEng = -4015.4655 E_bond = 1.8033 E_angle = 0.9244 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.7222 +E_coul = 27016.0261 E_long = -31791.9414 Press = 157.3787 +Volume = 10752.5320 +---------------- Step 1790000 ----- CPU = 19429.5490 (sec) ---------------- +TotEng = -3322.5138 KinEng = 640.0304 Temp = 296.5703 +PotEng = -3962.5442 E_bond = 0.6957 E_angle = 1.2998 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.4697 +E_coul = 27069.2562 E_long = -31790.2656 Press = 339.0503 +Volume = 10868.4749 +---------------- Step 1795000 ----- CPU = 19484.8691 (sec) ---------------- +TotEng = -3336.6766 KinEng = 608.1201 Temp = 281.7841 +PotEng = -3944.7967 E_bond = 1.6059 E_angle = 0.6585 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.4665 +E_coul = 27090.4087 E_long = -31788.9362 Press = 117.6091 +Volume = 10988.8150 adapt lambda = 0.9 q1 = -0.216 q2 = 0.054 ----------------- Step 1800000 ----- CPU = 9780.8104 (sec) ---------------- -TotEng = -3379.3908 KinEng = 634.7985 Temp = 294.1460 -PotEng = -4014.1893 E_bond = 2.4179 E_angle = 0.3965 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.2167 -E_coul = 26961.5596 E_long = -31744.7800 Press = -49.4832 -Volume = 10941.0018 ----------------- Step 1805000 ----- CPU = 9806.2075 (sec) ---------------- -TotEng = -3243.2770 KinEng = 677.0118 Temp = 313.7064 -PotEng = -3920.2887 E_bond = 2.3630 E_angle = 1.4040 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.8503 -E_coul = 27033.0973 E_long = -31743.0033 Press = 1193.9034 -Volume = 10913.4504 ----------------- Step 1810000 ----- CPU = 9831.5586 (sec) ---------------- -TotEng = -3288.7390 KinEng = 672.7867 Temp = 311.7486 -PotEng = -3961.5257 E_bond = 1.9466 E_angle = 1.1726 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.9870 -E_coul = 27016.2302 E_long = -31743.8622 Press = 545.1610 -Volume = 10965.1848 ----------------- Step 1815000 ----- CPU = 9856.9177 (sec) ---------------- -TotEng = -3269.9450 KinEng = 646.6111 Temp = 299.6196 -PotEng = -3916.5561 E_bond = 1.6205 E_angle = 1.5431 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 678.7666 -E_coul = 27142.5356 E_long = -31741.0219 Press = -1339.4612 -Volume = 11202.6310 ----------------- Step 1820000 ----- CPU = 9882.2502 (sec) ---------------- -TotEng = -3294.4987 KinEng = 660.3231 Temp = 305.9734 -PotEng = -3954.8218 E_bond = 0.6606 E_angle = 1.4983 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.6073 -E_coul = 27052.1608 E_long = -31740.7488 Press = -824.0696 -Volume = 11385.3813 ----------------- Step 1825000 ----- CPU = 9908.9860 (sec) ---------------- -TotEng = -3357.1672 KinEng = 631.8538 Temp = 292.7816 -PotEng = -3989.0210 E_bond = 1.7848 E_angle = 1.5751 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.3779 -E_coul = 26943.1130 E_long = -31740.8718 Press = 1065.9162 -Volume = 10859.5895 ----------------- Step 1830000 ----- CPU = 9936.9599 (sec) ---------------- -TotEng = -3305.3174 KinEng = 629.1116 Temp = 291.5109 -PotEng = -3934.4290 E_bond = 2.1808 E_angle = 0.9561 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.5322 -E_coul = 27060.8220 E_long = -31743.9202 Press = 346.1526 -Volume = 11077.0374 ----------------- Step 1835000 ----- CPU = 9964.1520 (sec) ---------------- -TotEng = -3266.6282 KinEng = 640.7885 Temp = 296.9216 -PotEng = -3907.4167 E_bond = 1.0553 E_angle = 2.3164 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 681.6001 -E_coul = 27150.7514 E_long = -31743.1400 Press = -441.8682 -Volume = 10824.3721 ----------------- Step 1840000 ----- CPU = 9991.2065 (sec) ---------------- -TotEng = -3356.9361 KinEng = 646.0339 Temp = 299.3522 -PotEng = -4002.9700 E_bond = 1.9056 E_angle = 1.5813 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.4655 -E_coul = 26963.2706 E_long = -31741.1930 Press = 25.6501 -Volume = 11054.3835 ----------------- Step 1845000 ----- CPU = 10018.6011 (sec) ---------------- -TotEng = -3284.3593 KinEng = 629.3604 Temp = 291.6262 -PotEng = -3913.7197 E_bond = 0.9225 E_angle = 1.2858 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 666.6665 -E_coul = 27163.7650 E_long = -31746.3596 Press = -942.2594 -Volume = 10886.0566 ----------------- Step 1850000 ----- CPU = 10045.4212 (sec) ---------------- -TotEng = -3317.0569 KinEng = 630.2441 Temp = 292.0357 -PotEng = -3947.3010 E_bond = 0.2069 E_angle = 1.1203 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.1931 -E_coul = 27072.5922 E_long = -31742.4135 Press = -239.6454 -Volume = 10949.3818 ----------------- Step 1855000 ----- CPU = 10072.1804 (sec) ---------------- -TotEng = -3340.7895 KinEng = 644.9918 Temp = 298.8693 -PotEng = -3985.7812 E_bond = 1.0922 E_angle = 1.0956 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.4501 -E_coul = 27025.3692 E_long = -31744.7883 Press = -843.8049 -Volume = 11089.4619 ----------------- Step 1860000 ----- CPU = 10099.0997 (sec) ---------------- -TotEng = -3285.2091 KinEng = 687.2632 Temp = 318.4566 -PotEng = -3972.4723 E_bond = 0.5432 E_angle = 1.1415 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.7270 -E_coul = 27038.7581 E_long = -31745.6421 Press = 303.1647 -Volume = 10741.2666 ----------------- Step 1865000 ----- CPU = 10125.8721 (sec) ---------------- -TotEng = -3318.3288 KinEng = 652.5997 Temp = 302.3946 -PotEng = -3970.9284 E_bond = 1.3815 E_angle = 0.5290 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.5626 -E_coul = 27014.1152 E_long = -31741.5168 Press = 260.2012 -Volume = 10941.6639 ----------------- Step 1870000 ----- CPU = 10153.7053 (sec) ---------------- -TotEng = -3289.2074 KinEng = 625.7927 Temp = 289.9730 -PotEng = -3915.0001 E_bond = 2.4189 E_angle = 0.8856 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 686.8424 -E_coul = 27137.8120 E_long = -31742.9591 Press = -1060.2243 -Volume = 10947.4942 ----------------- Step 1875000 ----- CPU = 10180.8223 (sec) ---------------- -TotEng = -3323.8430 KinEng = 648.7087 Temp = 300.5916 -PotEng = -3972.5517 E_bond = 0.9281 E_angle = 1.5645 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.1121 -E_coul = 27008.5536 E_long = -31742.7100 Press = 562.7126 -Volume = 10841.0076 ----------------- Step 1880000 ----- CPU = 10207.8314 (sec) ---------------- -TotEng = -3238.7717 KinEng = 665.2029 Temp = 308.2345 -PotEng = -3903.9746 E_bond = 0.4454 E_angle = 1.9702 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.1218 -E_coul = 27113.6341 E_long = -31741.1461 Press = 22.3276 -Volume = 10961.3074 ----------------- Step 1885000 ----- CPU = 10235.8468 (sec) ---------------- -TotEng = -3358.9538 KinEng = 626.4589 Temp = 290.2818 -PotEng = -3985.4128 E_bond = 1.0038 E_angle = 3.3602 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.6881 -E_coul = 26992.8801 E_long = -31740.3449 Press = -341.3890 -Volume = 11156.7850 ----------------- Step 1890000 ----- CPU = 10262.9390 (sec) ---------------- -TotEng = -3256.3073 KinEng = 642.4937 Temp = 297.7118 -PotEng = -3898.8010 E_bond = 2.0823 E_angle = 1.7688 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.9975 -E_coul = 27099.7756 E_long = -31741.4252 Press = -6.0569 -Volume = 11178.2326 ----------------- Step 1895000 ----- CPU = 10289.9011 (sec) ---------------- -TotEng = -3326.4808 KinEng = 623.8377 Temp = 289.0671 -PotEng = -3950.3184 E_bond = 1.0581 E_angle = 2.3904 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.8927 -E_coul = 27059.1936 E_long = -31742.8532 Press = -204.6965 -Volume = 11000.5409 +---------------- Step 1800000 ----- CPU = 19541.5216 (sec) ---------------- +TotEng = -3322.2883 KinEng = 644.8187 Temp = 298.7891 +PotEng = -3967.1070 E_bond = 2.2502 E_angle = 1.1726 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.6611 +E_coul = 27091.6190 E_long = -31789.8099 Press = -575.4668 +Volume = 11192.0938 +---------------- Step 1805000 ----- CPU = 19592.8001 (sec) ---------------- +TotEng = -3331.5572 KinEng = 675.4762 Temp = 312.9949 +PotEng = -4007.0335 E_bond = 1.2132 E_angle = 1.8211 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.3254 +E_coul = 27009.5371 E_long = -31789.9303 Press = 265.2244 +Volume = 10989.0978 +---------------- Step 1810000 ----- CPU = 19643.7384 (sec) ---------------- +TotEng = -3293.5318 KinEng = 630.8199 Temp = 292.3025 +PotEng = -3924.3517 E_bond = 1.6906 E_angle = 1.5631 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.0141 +E_coul = 27163.6752 E_long = -31793.2946 Press = -334.5147 +Volume = 10926.6733 +---------------- Step 1815000 ----- CPU = 19696.2953 (sec) ---------------- +TotEng = -3325.0610 KinEng = 665.0723 Temp = 308.1740 +PotEng = -3990.1333 E_bond = 2.2613 E_angle = 1.0775 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 806.7987 +E_coul = 26994.2884 E_long = -31794.5592 Press = 995.4849 +Volume = 10916.2575 +---------------- Step 1820000 ----- CPU = 19748.0418 (sec) ---------------- +TotEng = -3282.2190 KinEng = 669.3295 Temp = 310.1467 +PotEng = -3951.5486 E_bond = 2.5296 E_angle = 0.9864 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.8659 +E_coul = 27087.9483 E_long = -31789.8787 Press = 198.3388 +Volume = 10956.1872 +---------------- Step 1825000 ----- CPU = 19803.0806 (sec) ---------------- +TotEng = -3306.3932 KinEng = 629.5901 Temp = 291.7326 +PotEng = -3935.9832 E_bond = 1.3028 E_angle = 1.4050 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.1585 +E_coul = 27151.8287 E_long = -31791.6783 Press = -649.0493 +Volume = 10984.7713 +---------------- Step 1830000 ----- CPU = 19857.2529 (sec) ---------------- +TotEng = -3297.6912 KinEng = 625.6081 Temp = 289.8875 +PotEng = -3923.2994 E_bond = 2.4514 E_angle = 2.3919 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.7543 +E_coul = 27147.6452 E_long = -31788.5422 Press = -679.0393 +Volume = 11145.8662 +---------------- Step 1835000 ----- CPU = 19913.7669 (sec) ---------------- +TotEng = -3258.5376 KinEng = 665.3241 Temp = 308.2907 +PotEng = -3923.8617 E_bond = 0.3735 E_angle = 2.0892 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.8099 +E_coul = 27148.7783 E_long = -31790.9126 Press = -367.6958 +Volume = 11062.9408 +---------------- Step 1840000 ----- CPU = 19968.5971 (sec) ---------------- +TotEng = -3372.2423 KinEng = 628.3054 Temp = 291.1374 +PotEng = -4000.5477 E_bond = 1.5446 E_angle = 1.6138 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.4700 +E_coul = 27076.3758 E_long = -31791.5518 Press = -1674.1737 +Volume = 11210.8184 +---------------- Step 1845000 ----- CPU = 20024.1544 (sec) ---------------- +TotEng = -3311.3068 KinEng = 631.1882 Temp = 292.4731 +PotEng = -3942.4950 E_bond = 2.3151 E_angle = 2.4487 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.6270 +E_coul = 27093.5772 E_long = -31790.4630 Press = 555.3846 +Volume = 10745.3857 +---------------- Step 1850000 ----- CPU = 20077.9773 (sec) ---------------- +TotEng = -3255.0581 KinEng = 632.0383 Temp = 292.8671 +PotEng = -3887.0964 E_bond = 2.7011 E_angle = 3.1860 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.0016 +E_coul = 27195.7282 E_long = -31791.7133 Press = 46.7816 +Volume = 10793.5876 +---------------- Step 1855000 ----- CPU = 20133.1110 (sec) ---------------- +TotEng = -3228.0813 KinEng = 700.9227 Temp = 324.7860 +PotEng = -3929.0041 E_bond = 2.3448 E_angle = 1.2971 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.0898 +E_coul = 27143.5019 E_long = -31791.2377 Press = -217.8837 +Volume = 10981.3532 +---------------- Step 1860000 ----- CPU = 20188.7952 (sec) ---------------- +TotEng = -3305.5454 KinEng = 656.4649 Temp = 304.1856 +PotEng = -3962.0102 E_bond = 0.1528 E_angle = 2.0725 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.7038 +E_coul = 27080.4405 E_long = -31792.3797 Press = -233.5903 +Volume = 11335.9596 +---------------- Step 1865000 ----- CPU = 20244.4898 (sec) ---------------- +TotEng = -3309.8912 KinEng = 617.3538 Temp = 286.0627 +PotEng = -3927.2451 E_bond = 1.9476 E_angle = 0.5019 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.1526 +E_coul = 27091.6185 E_long = -31790.4656 Press = 1081.0827 +Volume = 10906.8730 +---------------- Step 1870000 ----- CPU = 20299.4377 (sec) ---------------- +TotEng = -3291.6042 KinEng = 644.7552 Temp = 298.7597 +PotEng = -3936.3594 E_bond = 2.6103 E_angle = 2.2048 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.2250 +E_coul = 27158.0482 E_long = -31790.4478 Press = -764.6782 +Volume = 10932.2823 +---------------- Step 1875000 ----- CPU = 20355.0494 (sec) ---------------- +TotEng = -3286.1040 KinEng = 639.5459 Temp = 296.3458 +PotEng = -3925.6499 E_bond = 1.1864 E_angle = 0.6467 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.7828 +E_coul = 27109.1453 E_long = -31788.4111 Press = 554.2202 +Volume = 10934.5660 +---------------- Step 1880000 ----- CPU = 20410.4133 (sec) ---------------- +TotEng = -3349.3301 KinEng = 678.7482 Temp = 314.5110 +PotEng = -4028.0783 E_bond = 2.4430 E_angle = 1.4514 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.7600 +E_coul = 27000.0443 E_long = -31791.7769 Press = -180.9213 +Volume = 10814.8313 +---------------- Step 1885000 ----- CPU = 20467.6292 (sec) ---------------- +TotEng = -3314.6077 KinEng = 635.0932 Temp = 294.2826 +PotEng = -3949.7009 E_bond = 1.3870 E_angle = 0.6834 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.7500 +E_coul = 27080.7758 E_long = -31789.2971 Press = -320.0504 +Volume = 11317.6137 +---------------- Step 1890000 ----- CPU = 20521.7292 (sec) ---------------- +TotEng = -3359.1960 KinEng = 637.5678 Temp = 295.4293 +PotEng = -3996.7639 E_bond = 1.6420 E_angle = 0.6679 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 810.6354 +E_coul = 26980.1417 E_long = -31789.8509 Press = 1102.6032 +Volume = 10822.5687 +---------------- Step 1895000 ----- CPU = 20570.3182 (sec) ---------------- +TotEng = -3285.3876 KinEng = 660.1217 Temp = 305.8800 +PotEng = -3945.5093 E_bond = 1.6829 E_angle = 3.1903 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.9204 +E_coul = 27093.8635 E_long = -31791.1664 Press = 196.3861 +Volume = 10878.7510 adapt lambda = 0.95 q1 = -0.228 q2 = 0.057 ----------------- Step 1900000 ----- CPU = 10317.1778 (sec) ---------------- -TotEng = -3286.5760 KinEng = 643.2971 Temp = 298.0840 -PotEng = -3929.8731 E_bond = 2.6296 E_angle = 1.2645 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.5589 -E_coul = 27035.8737 E_long = -31743.1998 Press = 341.1625 -Volume = 11290.1659 ----------------- Step 1905000 ----- CPU = 10342.3554 (sec) ---------------- -TotEng = -3335.2520 KinEng = 643.3897 Temp = 298.1270 -PotEng = -3978.6418 E_bond = 1.0212 E_angle = 1.7510 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.8608 -E_coul = 26995.5657 E_long = -31742.8404 Press = 156.5481 -Volume = 11193.3603 ----------------- Step 1910000 ----- CPU = 10368.0542 (sec) ---------------- -TotEng = -3306.2299 KinEng = 650.8127 Temp = 301.5665 -PotEng = -3957.0426 E_bond = 0.7387 E_angle = 0.2715 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.8204 -E_coul = 27072.0316 E_long = -31741.9047 Press = -484.2644 -Volume = 11034.2901 ----------------- Step 1915000 ----- CPU = 10393.6522 (sec) ---------------- -TotEng = -3317.4912 KinEng = 643.2238 Temp = 298.0501 -PotEng = -3960.7149 E_bond = 1.9383 E_angle = 0.7984 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.5727 -E_coul = 27027.1108 E_long = -31743.1351 Press = 428.8970 -Volume = 10889.7679 ----------------- Step 1920000 ----- CPU = 10418.7999 (sec) ---------------- -TotEng = -3340.3485 KinEng = 667.9981 Temp = 309.5297 -PotEng = -4008.3466 E_bond = 1.0302 E_angle = 1.0005 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.0416 -E_coul = 26977.9457 E_long = -31746.3646 Press = -382.9745 -Volume = 11102.5727 ----------------- Step 1925000 ----- CPU = 10445.8107 (sec) ---------------- -TotEng = -3338.7049 KinEng = 650.0032 Temp = 301.1915 -PotEng = -3988.7082 E_bond = 1.0602 E_angle = 2.6289 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.3349 -E_coul = 26981.5269 E_long = -31745.2591 Press = 105.8041 -Volume = 11051.4039 ----------------- Step 1930000 ----- CPU = 10473.2442 (sec) ---------------- -TotEng = -3260.9994 KinEng = 681.0387 Temp = 315.5724 -PotEng = -3942.0382 E_bond = 1.0075 E_angle = 0.9071 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.6381 -E_coul = 27078.5238 E_long = -31743.1147 Press = -299.4053 -Volume = 11214.4700 ----------------- Step 1935000 ----- CPU = 10500.5836 (sec) ---------------- -TotEng = -3340.8805 KinEng = 618.2927 Temp = 286.4978 -PotEng = -3959.1732 E_bond = 2.4971 E_angle = 1.0722 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.0732 -E_coul = 27076.0920 E_long = -31743.9077 Press = -1151.8788 -Volume = 11297.6871 ----------------- Step 1940000 ----- CPU = 10528.1724 (sec) ---------------- -TotEng = -3392.1657 KinEng = 601.9735 Temp = 278.9360 -PotEng = -3994.1392 E_bond = 1.0026 E_angle = 1.5529 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 823.1434 -E_coul = 26923.6039 E_long = -31743.4419 Press = 1050.3245 -Volume = 10961.5176 ----------------- Step 1945000 ----- CPU = 10555.7128 (sec) ---------------- -TotEng = -3283.1055 KinEng = 648.3857 Temp = 300.4419 -PotEng = -3931.4912 E_bond = 1.7477 E_angle = 1.8281 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.3915 -E_coul = 27079.2444 E_long = -31742.7029 Press = -382.5958 -Volume = 11102.1756 ----------------- Step 1950000 ----- CPU = 10582.9537 (sec) ---------------- -TotEng = -3335.5167 KinEng = 646.5703 Temp = 299.6007 -PotEng = -3982.0870 E_bond = 1.8976 E_angle = 1.2972 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.3831 -E_coul = 27018.7868 E_long = -31745.4516 Press = -149.1582 -Volume = 11075.7371 ----------------- Step 1955000 ----- CPU = 10610.7076 (sec) ---------------- -TotEng = -3325.8108 KinEng = 651.1010 Temp = 301.7001 -PotEng = -3976.9118 E_bond = 1.9090 E_angle = 1.6890 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.0158 -E_coul = 27022.0533 E_long = -31742.5789 Press = -206.1182 -Volume = 10835.7466 ----------------- Step 1960000 ----- CPU = 10638.1205 (sec) ---------------- -TotEng = -3282.0081 KinEng = 666.0533 Temp = 308.6285 -PotEng = -3948.0613 E_bond = 2.0002 E_angle = 1.0239 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.3049 -E_coul = 27040.9441 E_long = -31745.3344 Press = 303.2342 -Volume = 10961.4636 ----------------- Step 1965000 ----- CPU = 10665.2890 (sec) ---------------- -TotEng = -3304.4436 KinEng = 630.6296 Temp = 292.2143 -PotEng = -3935.0732 E_bond = 3.0289 E_angle = 1.1694 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.6839 -E_coul = 27095.4008 E_long = -31743.3563 Press = -362.8599 -Volume = 11024.9603 ----------------- Step 1970000 ----- CPU = 10692.4943 (sec) ---------------- -TotEng = -3228.0151 KinEng = 672.7845 Temp = 311.7476 -PotEng = -3900.7996 E_bond = 2.5756 E_angle = 2.0596 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.0687 -E_coul = 27135.8541 E_long = -31744.3575 Press = -818.9083 -Volume = 11435.8073 ----------------- Step 1975000 ----- CPU = 10719.4302 (sec) ---------------- -TotEng = -3293.3720 KinEng = 644.3172 Temp = 298.5567 -PotEng = -3937.6892 E_bond = 1.0889 E_angle = 1.3523 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.7819 -E_coul = 27037.1773 E_long = -31742.0896 Press = 762.6747 -Volume = 10867.2982 ----------------- Step 1980000 ----- CPU = 10747.0685 (sec) ---------------- -TotEng = -3308.3514 KinEng = 656.2095 Temp = 304.0673 -PotEng = -3964.5609 E_bond = 0.4677 E_angle = 0.5559 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.3085 -E_coul = 27069.7261 E_long = -31743.6190 Press = -708.3417 -Volume = 10918.0695 ----------------- Step 1985000 ----- CPU = 10774.3664 (sec) ---------------- -TotEng = -3337.5572 KinEng = 613.3267 Temp = 284.1967 -PotEng = -3950.8840 E_bond = 1.0137 E_angle = 0.3443 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.6725 -E_coul = 27085.3336 E_long = -31744.2481 Press = -396.2724 -Volume = 10830.1771 ----------------- Step 1990000 ----- CPU = 10801.7363 (sec) ---------------- -TotEng = -3301.7712 KinEng = 622.2473 Temp = 288.3302 -PotEng = -3924.0185 E_bond = 1.3911 E_angle = 1.2138 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.4093 -E_coul = 27063.2397 E_long = -31742.2724 Press = 933.0119 -Volume = 10707.9977 ----------------- Step 1995000 ----- CPU = 10829.9137 (sec) ---------------- -TotEng = -3283.5610 KinEng = 674.8298 Temp = 312.6953 -PotEng = -3958.3907 E_bond = 3.4280 E_angle = 1.6842 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.0602 -E_coul = 27030.2554 E_long = -31744.8187 Press = -172.7393 -Volume = 11183.7111 +---------------- Step 1900000 ----- CPU = 20618.1479 (sec) ---------------- +TotEng = -3362.4808 KinEng = 647.9959 Temp = 300.2613 +PotEng = -4010.4768 E_bond = 1.2736 E_angle = 1.7170 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.1522 +E_coul = 26972.3320 E_long = -31790.9516 Press = 766.1969 +Volume = 10997.4042 +---------------- Step 1905000 ----- CPU = 20663.3110 (sec) ---------------- +TotEng = -3306.9838 KinEng = 629.6032 Temp = 291.7387 +PotEng = -3936.5870 E_bond = 0.3018 E_angle = 1.5258 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 822.2542 +E_coul = 27030.0757 E_long = -31790.7446 Press = 1726.0859 +Volume = 10974.1449 +---------------- Step 1910000 ----- CPU = 20707.0278 (sec) ---------------- +TotEng = -3287.2838 KinEng = 631.4419 Temp = 292.5907 +PotEng = -3918.7257 E_bond = 1.3295 E_angle = 1.1139 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.9863 +E_coul = 27181.9938 E_long = -31794.1491 Press = -920.1722 +Volume = 11135.4953 +---------------- Step 1915000 ----- CPU = 20750.1742 (sec) ---------------- +TotEng = -3352.6030 KinEng = 650.8655 Temp = 301.5910 +PotEng = -4003.4686 E_bond = 0.5061 E_angle = 1.3567 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.8934 +E_coul = 27030.9060 E_long = -31791.1307 Press = 26.3380 +Volume = 10850.7227 +---------------- Step 1920000 ----- CPU = 20795.4614 (sec) ---------------- +TotEng = -3326.4242 KinEng = 623.6691 Temp = 288.9890 +PotEng = -3950.0932 E_bond = 1.8228 E_angle = 1.0279 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.4775 +E_coul = 27128.2318 E_long = -31790.6533 Press = -763.5272 +Volume = 10833.5817 +---------------- Step 1925000 ----- CPU = 20846.1453 (sec) ---------------- +TotEng = -3327.6005 KinEng = 640.4038 Temp = 296.7434 +PotEng = -3968.0043 E_bond = 2.5733 E_angle = 1.6854 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 809.0067 +E_coul = 27009.8061 E_long = -31791.0758 Press = 1748.7126 +Volume = 10690.5979 +---------------- Step 1930000 ----- CPU = 20900.9170 (sec) ---------------- +TotEng = -3302.7293 KinEng = 661.4599 Temp = 306.5001 +PotEng = -3964.1892 E_bond = 2.0007 E_angle = 2.2530 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.9477 +E_coul = 27046.0816 E_long = -31789.4721 Press = 454.3769 +Volume = 11026.6120 +---------------- Step 1935000 ----- CPU = 20954.3279 (sec) ---------------- +TotEng = -3296.8627 KinEng = 666.8006 Temp = 308.9748 +PotEng = -3963.6633 E_bond = 0.5899 E_angle = 2.6004 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.2467 +E_coul = 27130.6974 E_long = -31792.7977 Press = -982.2903 +Volume = 11021.2084 +---------------- Step 1940000 ----- CPU = 21010.1625 (sec) ---------------- +TotEng = -3305.9536 KinEng = 664.3945 Temp = 307.8599 +PotEng = -3970.3480 E_bond = 0.7778 E_angle = 1.8617 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.3457 +E_coul = 27088.6582 E_long = -31792.9914 Press = -196.4438 +Volume = 10934.9429 +---------------- Step 1945000 ----- CPU = 21065.0258 (sec) ---------------- +TotEng = -3231.1973 KinEng = 670.3186 Temp = 310.6050 +PotEng = -3901.5158 E_bond = 0.8548 E_angle = 1.9385 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.4762 +E_coul = 27174.5381 E_long = -31791.3234 Press = 151.6923 +Volume = 10766.4451 +---------------- Step 1950000 ----- CPU = 21120.5029 (sec) ---------------- +TotEng = -3380.7645 KinEng = 619.8127 Temp = 287.2021 +PotEng = -4000.5772 E_bond = 2.2258 E_angle = 3.0281 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.4905 +E_coul = 27007.2287 E_long = -31787.5503 Press = 284.0721 +Volume = 10858.0334 +---------------- Step 1955000 ----- CPU = 21176.8812 (sec) ---------------- +TotEng = -3285.9462 KinEng = 672.1361 Temp = 311.4471 +PotEng = -3958.0823 E_bond = 1.5151 E_angle = 1.4947 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 671.4918 +E_coul = 27155.9675 E_long = -31788.5513 Press = -1205.8872 +Volume = 10956.1558 +---------------- Step 1960000 ----- CPU = 21231.1251 (sec) ---------------- +TotEng = -3379.6935 KinEng = 647.8527 Temp = 300.1950 +PotEng = -4027.5462 E_bond = 0.4463 E_angle = 1.2530 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 839.3072 +E_coul = 26924.9339 E_long = -31793.4866 Press = 1192.2753 +Volume = 11064.9333 +---------------- Step 1965000 ----- CPU = 21284.8177 (sec) ---------------- +TotEng = -3302.5080 KinEng = 665.0739 Temp = 308.1747 +PotEng = -3967.5819 E_bond = 0.8154 E_angle = 1.8899 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.5320 +E_coul = 27118.5190 E_long = -31791.3381 Press = -387.5765 +Volume = 10685.9394 +---------------- Step 1970000 ----- CPU = 21339.4852 (sec) ---------------- +TotEng = -3310.6777 KinEng = 645.2407 Temp = 298.9846 +PotEng = -3955.9184 E_bond = 0.9583 E_angle = 1.7708 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.8729 +E_coul = 27027.3538 E_long = -31791.8742 Press = 1721.5893 +Volume = 10838.1513 +---------------- Step 1975000 ----- CPU = 21394.4296 (sec) ---------------- +TotEng = -3293.8396 KinEng = 626.2409 Temp = 290.1807 +PotEng = -3920.0805 E_bond = 2.3576 E_angle = 1.1591 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.0276 +E_coul = 27120.6063 E_long = -31790.2310 Press = 355.8617 +Volume = 11018.1056 +---------------- Step 1980000 ----- CPU = 21443.9753 (sec) ---------------- +TotEng = -3300.3645 KinEng = 641.3931 Temp = 297.2018 +PotEng = -3941.7577 E_bond = 1.6449 E_angle = 1.4160 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.1227 +E_coul = 27088.7628 E_long = -31789.7041 Press = 475.5298 +Volume = 11011.3058 +---------------- Step 1985000 ----- CPU = 21498.8690 (sec) ---------------- +TotEng = -3311.5709 KinEng = 653.2603 Temp = 302.7007 +PotEng = -3964.8312 E_bond = 1.0840 E_angle = 1.5903 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.4697 +E_coul = 27042.8036 E_long = -31791.7788 Press = 839.8090 +Volume = 10876.5021 +---------------- Step 1990000 ----- CPU = 21550.3603 (sec) ---------------- +TotEng = -3294.9736 KinEng = 661.1827 Temp = 306.3717 +PotEng = -3956.1562 E_bond = 0.7249 E_angle = 1.7686 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.2246 +E_coul = 27046.5113 E_long = -31791.3855 Press = 598.7694 +Volume = 11098.6755 +---------------- Step 1995000 ----- CPU = 21605.2076 (sec) ---------------- +TotEng = -3304.1568 KinEng = 656.7897 Temp = 304.3361 +PotEng = -3960.9466 E_bond = 0.8095 E_angle = 1.3723 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 803.3227 +E_coul = 27024.8726 E_long = -31791.3235 Press = 1007.3072 +Volume = 11109.8619 adapt lambda = 1 q1 = -0.24 q2 = 0.06 ----------------- Step 2000000 ----- CPU = 10857.0905 (sec) ---------------- -TotEng = -3318.4521 KinEng = 662.2996 Temp = 306.8892 -PotEng = -3980.7517 E_bond = 4.7589 E_angle = 3.3067 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.7976 -E_coul = 26983.6971 E_long = -31743.3120 Press = 217.9291 -Volume = 10848.0624 -Loop time of 10857.1 on 12 procs (12 MPI x 1 OpenMP) for 2000000 steps with 1085 atoms +---------------- Step 2000000 ----- CPU = 21659.6557 (sec) ---------------- +TotEng = -3266.6707 KinEng = 643.9110 Temp = 298.3685 +PotEng = -3910.5817 E_bond = 0.6121 E_angle = 0.9900 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 680.2896 +E_coul = 27197.9879 E_long = -31790.4612 Press = -864.6034 +Volume = 11142.0630 +Loop time of 21659.7 on 8 procs for 2000000 steps with 1085 atoms -Pair time (%) = 7333.78 (67.5483) -Bond time (%) = 1.48827 (0.0137078) -Kspce time (%) = 1750.97 (16.1275) -Neigh time (%) = 139.228 (1.28237) -Comm time (%) = 619.275 (5.70388) -Outpt time (%) = 0.058737 (0.000541001) -Other time (%) = 1012.29 (9.32377) +Performance: 7.978 ns/day, 3.008 hours/ns, 92.338 timesteps/s +98.0% CPU use with 8 MPI tasks x 1 OpenMP threads -Nlocal: 90.4167 ave 105 max 79 min -Histogram: 2 0 0 2 4 2 1 0 0 1 -Nghost: 3971.75 ave 4040 max 3921 min -Histogram: 2 1 1 1 3 0 2 1 0 1 -Neighs: 34779.7 ave 39707 max 29889 min -Histogram: 1 1 1 0 1 5 1 1 0 1 +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 14318 | 15987 | 17599 | 856.5 | 73.81 +Bond | 2.3085 | 2.5525 | 2.8938 | 10.7 | 0.01 +Kspace | 2183.9 | 3794.7 | 5464.9 |1758.3 | 17.52 +Neigh | 333.43 | 333.6 | 333.71 | 0.6 | 1.54 +Comm | 534.07 | 550.81 | 631.86 | 131.7 | 2.54 +Output | 0.097775 | 0.099218 | 0.10773 | 1.0 | 0.00 +Modify | 641.06 | 867.64 | 912.58 | 292.4 | 4.01 +Other | | 123.3 | | | 0.57 -Total # of neighbors = 417356 -Ave neighs/atom = 384.66 -Ave special neighs/atom = 2.00922 -Neighbor list builds = 80940 +Nlocal: 135.625 ave 142 max 128 min +Histogram: 1 0 1 0 0 3 0 2 0 1 +Nghost: 4260.00 ave 4302 max 4218 min +Histogram: 1 1 0 0 1 2 2 0 0 1 +Neighs: 1.25000 ave 6 max 0 min +Histogram: 6 0 0 0 0 0 1 0 0 1 + +Total # of neighbors = 10 +Ave neighs/atom = 0.0092165899 +Ave special neighs/atom = 2.0092166 +Neighbor list builds = 80961 +Dangerous builds = 0 + +unfix ADAPT + +pair_coeff 1 3 lj/cut/tip4p/long/soft 0.1036 3.3279 1.0 # C4H Ow +pair_coeff 1 4 lj/cut/tip4p/long/soft 0.0000 1.0000 1.0 # C4H Hw +pair_coeff 2 3 lj/cut/tip4p/long/soft 0.0699 2.8126 1.0 # H Ow +pair_coeff 2 4 lj/cut/tip4p/long/soft 0.0000 1.0000 1.0 # H Hw + +set type 1 charge -0.24 +Setting atom values ... + 1 settings made for charge +set type 2 charge 0.06 +Setting atom values ... + 4 settings made for charge + +run 100000 +PPPM initialization ... + extracting TIP4P info from pair style + using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339) + G vector (1/distance) = 0.28527745 + grid = 15 15 15 + stencil order = 5 + estimated absolute RMS force accuracy = 0.014796011 + estimated relative force accuracy = 4.4557748e-05 + using double precision FFTW3 + 3d grid and FFT values/proc = 2744 512 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12.25 + ghost atom cutoff = 12.25 + binsize = 6.125, bins = 4 4 4 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair lj/cut/coul/long, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (2) pair lj/cut/tip4p/long/soft, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) neighbor class addition, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +adapt lambda = 0 q1 = -0 q2 = 0 +Per MPI rank memory allocation (min/avg/max) = 12.26 | 12.27 | 12.28 Mbytes +---------------- Step 2000000 ----- CPU = 0.0000 (sec) ---------------- +TotEng = -3266.7690 KinEng = 643.9110 Temp = 298.3685 +PotEng = -3910.6800 E_bond = 0.6121 E_angle = 0.9900 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 680.2036 +E_coul = 27093.7746 E_long = -31686.2602 Press = -890.1351 +Volume = 11142.0630 +---------------- Step 2005000 ----- CPU = 49.5236 (sec) ---------------- +TotEng = -3309.4434 KinEng = 631.9346 Temp = 292.8190 +PotEng = -3941.3780 E_bond = 0.7375 E_angle = 0.8201 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.3483 +E_coul = 26999.3053 E_long = -31686.5892 Press = 332.1420 +Volume = 10946.9363 +---------------- Step 2010000 ----- CPU = 99.4575 (sec) ---------------- +TotEng = -3302.0284 KinEng = 652.7684 Temp = 302.4728 +PotEng = -3954.7969 E_bond = 1.5203 E_angle = 1.3820 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.9787 +E_coul = 27018.8859 E_long = -31686.5637 Press = -540.3059 +Volume = 10897.7958 +---------------- Step 2015000 ----- CPU = 150.8866 (sec) ---------------- +TotEng = -3304.6582 KinEng = 668.1428 Temp = 309.5968 +PotEng = -3972.8010 E_bond = 0.7936 E_angle = 1.6920 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.9795 +E_coul = 26970.4127 E_long = -31688.6788 Press = -69.6793 +Volume = 11028.8673 +---------------- Step 2020000 ----- CPU = 202.1520 (sec) ---------------- +TotEng = -3308.6797 KinEng = 651.4515 Temp = 301.8625 +PotEng = -3960.1312 E_bond = 1.5329 E_angle = 1.9661 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.2207 +E_coul = 26955.0043 E_long = -31683.8553 Press = 327.6134 +Volume = 10932.4740 +---------------- Step 2025000 ----- CPU = 255.1629 (sec) ---------------- +TotEng = -3348.6059 KinEng = 621.1743 Temp = 287.8330 +PotEng = -3969.7802 E_bond = 0.7533 E_angle = 0.9198 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.8102 +E_coul = 26919.7537 E_long = -31686.0172 Press = 1057.7973 +Volume = 10948.2820 +---------------- Step 2030000 ----- CPU = 302.9463 (sec) ---------------- +TotEng = -3265.0955 KinEng = 637.6083 Temp = 295.4480 +PotEng = -3902.7038 E_bond = 2.1313 E_angle = 2.4228 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 661.5497 +E_coul = 27117.7426 E_long = -31686.5502 Press = -1240.6472 +Volume = 10999.5200 +---------------- Step 2035000 ----- CPU = 350.3874 (sec) ---------------- +TotEng = -3306.8725 KinEng = 621.6636 Temp = 288.0598 +PotEng = -3928.5361 E_bond = 1.8106 E_angle = 2.7449 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.5575 +E_coul = 27024.4352 E_long = -31689.0844 Press = 195.0988 +Volume = 10946.1781 +---------------- Step 2040000 ----- CPU = 404.4070 (sec) ---------------- +TotEng = -3299.8520 KinEng = 659.3829 Temp = 305.5377 +PotEng = -3959.2349 E_bond = 1.0716 E_angle = 2.2714 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.7529 +E_coul = 26995.9464 E_long = -31687.2772 Press = -248.2444 +Volume = 10918.8891 +---------------- Step 2045000 ----- CPU = 460.9298 (sec) ---------------- +TotEng = -3287.5784 KinEng = 684.5808 Temp = 317.2136 +PotEng = -3972.1592 E_bond = 1.7078 E_angle = 1.4998 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.7340 +E_coul = 27015.6950 E_long = -31685.7958 Press = -1476.0585 +Volume = 11146.9724 +---------------- Step 2050000 ----- CPU = 516.6722 (sec) ---------------- +TotEng = -3316.3498 KinEng = 676.7963 Temp = 313.6065 +PotEng = -3993.1461 E_bond = 0.3902 E_angle = 2.5802 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.2122 +E_coul = 26974.1110 E_long = -31686.4397 Press = -890.6063 +Volume = 11008.4791 +---------------- Step 2055000 ----- CPU = 569.2882 (sec) ---------------- +TotEng = -3300.5979 KinEng = 621.9762 Temp = 288.2046 +PotEng = -3922.5741 E_bond = 0.7703 E_angle = 2.3313 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.4991 +E_coul = 27013.1317 E_long = -31686.3064 Press = 219.4008 +Volume = 11083.8968 +---------------- Step 2060000 ----- CPU = 618.9817 (sec) ---------------- +TotEng = -3391.7150 KinEng = 644.8819 Temp = 298.8184 +PotEng = -4036.5969 E_bond = 0.3194 E_angle = 3.1073 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.6698 +E_coul = 26888.8016 E_long = -31686.4950 Press = -290.5899 +Volume = 10863.2765 +---------------- Step 2065000 ----- CPU = 666.4607 (sec) ---------------- +TotEng = -3263.0246 KinEng = 697.9298 Temp = 323.3991 +PotEng = -3960.9543 E_bond = 0.2218 E_angle = 2.2417 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.8924 +E_coul = 26950.0066 E_long = -31684.3168 Press = 547.8518 +Volume = 10971.9798 +---------------- Step 2070000 ----- CPU = 714.5314 (sec) ---------------- +TotEng = -3324.3601 KinEng = 637.1285 Temp = 295.2257 +PotEng = -3961.4886 E_bond = 0.8719 E_angle = 4.0514 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.9798 +E_coul = 27011.6848 E_long = -31689.0764 Press = -737.9277 +Volume = 11120.0007 +---------------- Step 2075000 ----- CPU = 761.0899 (sec) ---------------- +TotEng = -3296.1301 KinEng = 642.7375 Temp = 297.8247 +PotEng = -3938.8676 E_bond = 3.0374 E_angle = 2.3303 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.9135 +E_coul = 27021.7711 E_long = -31688.9199 Press = -110.4883 +Volume = 10861.0620 +---------------- Step 2080000 ----- CPU = 811.0906 (sec) ---------------- +TotEng = -3294.8029 KinEng = 659.8210 Temp = 305.7407 +PotEng = -3954.6240 E_bond = 0.5838 E_angle = 1.4505 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 668.6556 +E_coul = 27058.8156 E_long = -31684.1295 Press = -1188.3184 +Volume = 10908.8937 +---------------- Step 2085000 ----- CPU = 865.8539 (sec) ---------------- +TotEng = -3291.5918 KinEng = 627.7898 Temp = 290.8985 +PotEng = -3919.3816 E_bond = 0.6909 E_angle = 1.9700 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.2063 +E_coul = 27079.3323 E_long = -31689.5811 Press = -1094.0303 +Volume = 11172.8255 +---------------- Step 2090000 ----- CPU = 921.5029 (sec) ---------------- +TotEng = -3274.7814 KinEng = 677.9835 Temp = 314.1566 +PotEng = -3952.7649 E_bond = 0.2252 E_angle = 2.6618 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.7735 +E_coul = 26999.2261 E_long = -31686.6515 Press = -196.9331 +Volume = 11059.4637 +---------------- Step 2095000 ----- CPU = 975.7337 (sec) ---------------- +TotEng = -3291.6210 KinEng = 643.5940 Temp = 298.2216 +PotEng = -3935.2150 E_bond = 0.4303 E_angle = 1.7105 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.1796 +E_coul = 27028.7818 E_long = -31685.3172 Press = -282.2633 +Volume = 11039.2640 +adapt lambda = 1 q1 = -0.24 q2 = 0.06 +---------------- Step 2100000 ----- CPU = 1025.2218 (sec) ---------------- +TotEng = -3376.1731 KinEng = 618.1868 Temp = 286.4487 +PotEng = -3994.3599 E_bond = 0.1184 E_angle = 1.4788 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.5450 +E_coul = 26930.6606 E_long = -31686.1628 Press = -305.5242 +Volume = 11195.7004 +Loop time of 1025.22 on 8 procs for 100000 steps with 1085 atoms + +Performance: 8.427 ns/day, 2.848 hours/ns, 97.540 timesteps/s +98.0% CPU use with 8 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 664.77 | 717.46 | 781.78 | 134.7 | 69.98 +Bond | 0.078611 | 0.11691 | 0.19565 | 9.7 | 0.01 +Kspace | 151.44 | 215.57 | 268.28 | 245.3 | 21.03 +Neigh | 16.024 | 16.04 | 16.055 | 0.2 | 1.56 +Comm | 26.393 | 27.671 | 31.236 | 27.8 | 2.70 +Output | 0.0047808 | 0.0048596 | 0.0053001 | 0.2 | 0.00 +Modify | 31.522 | 41.107 | 44.851 | 63.4 | 4.01 +Other | | 7.249 | | | 0.71 + +Nlocal: 135.625 ave 148 max 121 min +Histogram: 1 0 2 1 0 0 1 0 0 3 +Nghost: 4263.62 ave 4340 max 4179 min +Histogram: 1 0 1 1 1 1 0 1 1 1 +Neighs: 1.25000 ave 10 max 0 min +Histogram: 7 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 10 +Ave neighs/atom = 0.0092165899 +Ave special neighs/atom = 2.0092166 +Neighbor list builds = 4020 Dangerous builds = 0 # write_restart restart.*.lmp write_data data.*.lmp +System init for write_data ... PPPM initialization ... extracting TIP4P info from pair style - G vector (1/distance) = 0.28598 + using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339) + G vector (1/distance) = 0.28515104 grid = 15 15 15 stencil order = 5 - estimated absolute RMS force accuracy = 0.0144038 - estimated relative force accuracy = 4.33768e-05 - using double precision FFTs - 3d grid and FFT values/proc = 2352 450 + estimated absolute RMS force accuracy = 0.014867543 + estimated relative force accuracy = 4.4773165e-05 + using double precision FFTW3 + 3d grid and FFT values/proc = 2744 512 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12.25 + ghost atom cutoff = 12.25 + binsize = 6.125, bins = 4 4 4 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair lj/cut/coul/long, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (2) pair lj/cut/tip4p/long/soft, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) neighbor class addition, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Total wall time: 6:34:20 diff --git a/tools/fep/README b/tools/fep/README index 0663963752..ff319d5051 100644 --- a/tools/fep/README +++ b/tools/fep/README @@ -2,6 +2,6 @@ These are utility scripts provided as part of the USER-FEP package for free energy perturbation simulations with soft-core pair potentials in LAMMPS. -The person who created these tools is Agilio Padua at Université -Blaise Pascal Clermont-Ferrand (agilio.padua at univ-bpclermont.fr) +The person who created these tools is Agilio Padua at ENS de Lyon +(agilio.padua at ens-lyon.fr) Contact him directly if you have questions. diff --git a/tools/fep/bar.py b/tools/fep/bar.py index a2c51a7164..46d4937a3c 100755 --- a/tools/fep/bar.py +++ b/tools/fep/bar.py @@ -1,15 +1,16 @@ #!/usr/bin/env python # bar.py - Bennet's acceptance ratio method for free energy calculation -import sys, math +import sys +import math if len(sys.argv) < 4: - print "Bennet's acceptance ratio method" - print "usage: bar.py temperature datafile01 datafile10 [delf_lo delf_hi]" - print " datafile01 contains (U_1 - U_0)_0 in 2nd column" - print " datafile10 contains (U_0 - U_1)_1 in 2nd column" - print " (first column is index, time step, etc. and is ignored)" - print " delf_lo and delf_hi are optional guesses bracketing the solution" + print("Bennet acceptance ratio method") + print("usage: bar.py temperature datafile01 datafile10 [delf_lo delf_hi]") + print(" datafile01 contains (U_1 - U_0)_0 in 2nd column") + print(" datafile10 contains (U_0 - U_1)_1 in 2nd column") + print(" (first column is index, time step, etc. and is ignored)") + print(" delf_lo and delf_hi are optional guesses bracketing the solution") sys.exit() if len(sys.argv) == 6: @@ -58,8 +59,8 @@ def bisect(func, xlo, xhi, xtol = 1.0e-4, maxit = 20): return xmid return xmid -print "Bennet's acceptance ratio method" -print sys.argv[1], " K" +print("Bennet acceptance ratio method") +print(sys.argv[1], " K") rt = 0.008314 / 4.184 * float(sys.argv[1]) eng01 = [] # read datafiles @@ -78,11 +79,11 @@ with open(sys.argv[3], 'r') as f: sys.stdout.write("solving") delf = bisect(bareq, delf_lo, delf_hi) -print "." +print(".") ave0 = avefermi(eng01, -delf) ave1 = avefermi(eng10, delf) -print "<...>0 = ", ave0 -print "<...>1 = ", ave1 -print "deltaA = ", delf +print("<...>0 = ", ave0) +print("<...>1 = ", ave1) +print("deltaA = ", delf) diff --git a/tools/fep/fdti.py b/tools/fep/fdti.py index c17eb5a037..1f3f86f001 100755 --- a/tools/fep/fdti.py +++ b/tools/fep/fdti.py @@ -1,12 +1,13 @@ #!/usr/bin/env python # fdti.py - integrate compute fep results using the trapezoidal rule -import sys, math +import sys +import math if len(sys.argv) < 3: - print "Finite Difference Thermodynamic Integration (Mezei 1987)" - print "Trapezoidal integration of compute_fep results at equally-spaced points" - print "usage: fdti.py temperature hderiv < fep.lmp" + print("Finite Difference Thermodynamic Integration (Mezei 1987)") + print("Trapezoidal integration of compute_fep results at equally-spaced points") + print("usage: fdti.py temperature hderiv < out.fep") sys.exit() rt = 0.008314 / 4.184 * float(sys.argv[1]) @@ -33,4 +34,4 @@ for line in sys.stdin: lo = hi i += 1 -print sum / i # int_0^1: divide by i == multiply by delta +print(sum/(i - 1)) # int_0^1: divide by i - 1 == multiply by delta diff --git a/tools/fep/fep.py b/tools/fep/fep.py index 3ed9290ea4..22ebaf38c6 100755 --- a/tools/fep/fep.py +++ b/tools/fep/fep.py @@ -1,11 +1,12 @@ #!/usr/bin/env python # fep.py - calculate free energy from compute fep results -import sys, math +import sys +import math if len(sys.argv) < 2: - print "Free Energy Perturbation" - print "usage: fep.py temperature < fep.lmp" + print("Free Energy Perturbation") + print("usage: fep.py temperature < out.fep") sys.exit() rt = 0.008314 / 4.184 * float(sys.argv[1]) @@ -20,4 +21,4 @@ for line in sys.stdin: v = float(tok[3]) sum += math.log(float(tok[2]) / v) -print -rt * sum +print(-rt * sum) diff --git a/tools/fep/nti.py b/tools/fep/nti.py index 716dea7cb3..ffe47fb908 100755 --- a/tools/fep/nti.py +++ b/tools/fep/nti.py @@ -1,12 +1,13 @@ #!/usr/bin/env python # nti.py - integrate compute fep results using the trapezoidal rule -import sys, math +import sys +import math if len(sys.argv) < 3: - print "Thermodynamic Integration with Numerical Derivative" - print "Trapezoidal integration of compute_fep results at equally-spaced points" - print "usage: nti.py temperature hderiv < fep.lmp" + print("Thermodynamic Integration with Numerical Derivative") + print("Trapezoidal integration of compute_fep results at equally-spaced points") + print("usage: nti.py temperature hderiv < out.fep") sys.exit() hderiv = float(sys.argv[2]) @@ -27,4 +28,4 @@ for line in sys.stdin: lo = hi i += 1 -print sum / i # int_0^1: divide by i == multiply by delta +print(sum/(i - 1)) # int_0^1: divide by i - 1 == multiply by delta From f37bfc3fdc9e44a557c37e8e18c3f09c896ab234 Mon Sep 17 00:00:00 2001 From: Agilio Padua Date: Fri, 22 Jan 2021 22:01:26 +0100 Subject: [PATCH 002/249] fep CH4hyd/fdti10 --- examples/USER/fep/CH4hyd/fdti10/fdti10.fep | 23 + examples/USER/fep/CH4hyd/fdti10/fdti10.lmp | 22 - examples/USER/fep/CH4hyd/fdti10/in.fdti10.lmp | 18 +- examples/USER/fep/CH4hyd/fdti10/log.lammps | 5493 +++++++++-------- 4 files changed, 2941 insertions(+), 2615 deletions(-) create mode 100644 examples/USER/fep/CH4hyd/fdti10/fdti10.fep delete mode 100644 examples/USER/fep/CH4hyd/fdti10/fdti10.lmp diff --git a/examples/USER/fep/CH4hyd/fdti10/fdti10.fep b/examples/USER/fep/CH4hyd/fdti10/fdti10.fep new file mode 100644 index 0000000000..0e167abd3c --- /dev/null +++ b/examples/USER/fep/CH4hyd/fdti10/fdti10.fep @@ -0,0 +1,23 @@ +# Time-averaged data for fix FEP +# TimeStep c_FEP[1] c_FEP[2] +100000 0.00686103 0.988561 +200000 0.00600095 0.98999 +300000 0.00501811 0.991627 +400000 0.00451883 0.992464 +500000 0.00351274 0.99415 +600000 0.00299758 0.995012 +700000 0.00219445 0.996361 +800000 0.00161063 0.997351 +900000 0.000467331 0.99929 +1000000 -0.000371339 1.0007 +1100000 -0.0029053 1.00505 +1200000 -0.00265468 1.00461 +1300000 -0.00937972 1.01614 +1400000 -0.00983713 1.01696 +1500000 -0.0148353 1.02565 +1600000 -0.0208647 1.03628 +1700000 -0.0222088 1.03842 +1800000 -0.023477 1.0403 +1900000 -0.0123036 1.02091 +2000000 -0.0057106 1.00964 +2100000 -0.000551167 1.00093 diff --git a/examples/USER/fep/CH4hyd/fdti10/fdti10.lmp b/examples/USER/fep/CH4hyd/fdti10/fdti10.lmp deleted file mode 100644 index 764cef4c77..0000000000 --- a/examples/USER/fep/CH4hyd/fdti10/fdti10.lmp +++ /dev/null @@ -1,22 +0,0 @@ -# Time-averaged data for fix FEP -# TimeStep c_FEP[1] c_FEP[2] -100000 0.00671766 0.988799 -200000 0.00591179 0.990139 -300000 0.00495535 0.991733 -400000 0.00428164 0.992859 -500000 0.00367253 0.993879 -600000 0.00334988 0.994424 -700000 0.00246906 0.995908 -800000 0.00139088 0.997725 -900000 0.000491084 0.99924 -1000000 0.000615407 0.999044 -1100000 -0.00172714 1.00302 -1200000 -0.00333962 1.00579 -1300000 -0.0040424 1.00699 -1400000 -0.0102385 1.01763 -1500000 -0.0173611 1.03006 -1600000 -0.0243837 1.04234 -1700000 -0.0211518 1.03654 -1800000 -0.0220119 1.03776 -1900000 -0.013304 1.02261 -2000000 -0.00648381 1.01095 diff --git a/examples/USER/fep/CH4hyd/fdti10/in.fdti10.lmp b/examples/USER/fep/CH4hyd/fdti10/in.fdti10.lmp index c9fdc56a6f..42d00c5737 100644 --- a/examples/USER/fep/CH4hyd/fdti10/in.fdti10.lmp +++ b/examples/USER/fep/CH4hyd/fdti10/in.fdti10.lmp @@ -71,12 +71,28 @@ compute FEP all fep ${TK} & atom charge 1 v_dq1 & atom charge 2 v_dq2 -fix FEP all ave/time 20 4000 100000 c_FEP[1] c_FEP[2] file fdti10.lmp +fix FEP all ave/time 20 4000 100000 c_FEP[1] c_FEP[2] file fdti10.fep dump TRAJ all custom 20000 dump.lammpstrj id mol type element x y z ix iy iz dump_modify TRAJ element C H O H run 2000000 +unfix ADAPT + +variable lambda equal 0.002 +pair_coeff 1 3 lj/cut/tip4p/long/soft 0.1036 3.3279 ${lambda} # C4H Ow +pair_coeff 1 4 lj/cut/tip4p/long/soft 0.0000 1.0000 ${lambda} # C4H Hw +pair_coeff 2 3 lj/cut/tip4p/long/soft 0.0699 2.8126 ${lambda} # H Ow +pair_coeff 2 4 lj/cut/tip4p/long/soft 0.0000 1.0000 ${lambda} # H Hw + +variable q1 equal -0.24*v_lambda +variable q2 equal 0.06*v_lambda + +set type 1 charge ${q1} +set type 2 charge ${q2} + +run 100000 + # write_restart restart.*.lmp write_data data.*.lmp diff --git a/examples/USER/fep/CH4hyd/fdti10/log.lammps b/examples/USER/fep/CH4hyd/fdti10/log.lammps index 38dbace7db..d9db6dced9 100644 --- a/examples/USER/fep/CH4hyd/fdti10/log.lammps +++ b/examples/USER/fep/CH4hyd/fdti10/log.lammps @@ -1,5 +1,5 @@ -LAMMPS (21 Jan 2015) -WARNING: OMP_NUM_THREADS environment is not set. (../comm.cpp:89) +LAMMPS (24 Dec 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/lammps/src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # created by fftool @@ -15,8 +15,9 @@ angle_style harmonic special_bonds lj/coul 0.0 0.0 0.5 read_data data.lmp - orthogonal box = (-13.4438 -13.4438 -13.4438) to (13.4438 13.4438 13.4438) - 2 by 2 by 3 MPI processor grid +Reading data file ... + orthogonal box = (-13.443762 -13.443762 -13.443762) to (13.443762 13.443762 13.443762) + 2 by 2 by 2 MPI processor grid reading atoms ... 1085 atoms scanning bonds ... @@ -27,10 +28,15 @@ read_data data.lmp 724 bonds reading angles ... 366 angles - 4 = max # of 1-2 neighbors - 3 = max # of 1-3 neighbors - 3 = max # of 1-4 neighbors - 4 = max # of special neighbors +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0.5 + special bond factors coul: 0 0 0.5 + 4 = max # of 1-2 neighbors + 3 = max # of 1-3 neighbors + 3 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.008 seconds pair_style hybrid lj/cut/coul/long 10.0 10.0 lj/cut/tip4p/long/soft 3 4 2 2 0.125 1 0.5 10.0 10.0 10.0 pair_modify tail no @@ -52,10 +58,11 @@ variable TK equal 300.0 variable PBAR equal 1.0 fix SHAKE all shake 0.0001 20 0 b 2 a 2 - 0 = # of size 2 clusters - 0 = # of size 3 clusters - 0 = # of size 4 clusters - 360 = # of frozen angles + 0 = # of size 2 clusters + 0 = # of size 3 clusters + 0 = # of size 4 clusters + 360 = # of frozen angles + find clusters CPU = 0.000 seconds neighbor 2.0 bin @@ -76,161 +83,191 @@ fix TPSTAT all npt temp 300 300 100 iso 1 1 1000 run 100000 PPPM initialization ... extracting TIP4P info from pair style - G vector (1/distance) = 0.270215 + using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339) + G vector (1/distance) = 0.27021504 grid = 15 15 15 stencil order = 5 - estimated absolute RMS force accuracy = 0.0258727 - estimated relative force accuracy = 7.7915e-05 - using double precision FFTs - 3d grid and FFT values/proc = 2352 450 -Memory usage per processor = 8.39864 Mbytes + estimated absolute RMS force accuracy = 0.025872736 + estimated relative force accuracy = 7.7914976e-05 + using double precision FFTW3 + 3d grid and FFT values/proc = 2744 512 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12.25 + ghost atom cutoff = 12.25 + binsize = 6.125, bins = 5 5 5 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair lj/cut/coul/long, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (2) pair lj/cut/tip4p/long/soft, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) neighbor class addition, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 10.96 | 10.97 | 10.97 Mbytes ---------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- TotEng = 546.3302 KinEng = 647.4319 Temp = 300.0000 PotEng = -101.1018 E_bond = 0.0000 E_angle = 0.1685 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -205.3630 -E_coul = 29920.6270 E_long = -29816.5343 Press = 41.1133 +E_coul = 29920.6270 E_long = -29816.5343 Press = 788.9178 Volume = 19438.0383 ----------------- Step 5000 ----- CPU = 22.6027 (sec) ---------------- -TotEng = -3316.4316 KinEng = 623.1278 Temp = 288.7382 -PotEng = -3939.5594 E_bond = 0.1693 E_angle = 0.2581 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.9929 -E_coul = 25316.1040 E_long = -30014.0838 Press = 540.7119 -Volume = 11104.7452 ----------------- Step 10000 ----- CPU = 47.8855 (sec) ---------------- -TotEng = -3224.3628 KinEng = 653.7483 Temp = 302.9268 -PotEng = -3878.1111 E_bond = 0.1573 E_angle = 1.5144 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.3872 -E_coul = 25372.9550 E_long = -30015.1250 Press = 1009.3629 -Volume = 10939.1073 ----------------- Step 15000 ----- CPU = 73.7912 (sec) ---------------- -TotEng = -3292.4611 KinEng = 659.8552 Temp = 305.7566 -PotEng = -3952.3163 E_bond = 0.5982 E_angle = 1.6458 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.6684 -E_coul = 25351.9656 E_long = -30015.1943 Press = -490.4125 -Volume = 10997.7631 ----------------- Step 20000 ----- CPU = 99.6134 (sec) ---------------- -TotEng = -3343.7854 KinEng = 614.3380 Temp = 284.6653 -PotEng = -3958.1233 E_bond = 0.3914 E_angle = 2.4294 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.4495 -E_coul = 25293.3537 E_long = -30016.7473 Press = 696.4156 -Volume = 10830.9578 ----------------- Step 25000 ----- CPU = 125.2695 (sec) ---------------- -TotEng = -3308.6862 KinEng = 663.9969 Temp = 307.6757 -PotEng = -3972.6831 E_bond = 0.4260 E_angle = 3.4304 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.9193 -E_coul = 25281.4913 E_long = -30016.9502 Press = 386.7389 -Volume = 10882.6818 ----------------- Step 30000 ----- CPU = 151.4081 (sec) ---------------- -TotEng = -3254.4795 KinEng = 673.2215 Temp = 311.9501 -PotEng = -3927.7010 E_bond = 0.5783 E_angle = 2.9832 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.9234 -E_coul = 25358.7459 E_long = -30013.9319 Press = -125.2928 -Volume = 11127.8165 ----------------- Step 35000 ----- CPU = 177.2471 (sec) ---------------- -TotEng = -3225.5708 KinEng = 673.2917 Temp = 311.9826 -PotEng = -3898.8625 E_bond = 2.4110 E_angle = 2.6859 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.1465 -E_coul = 25360.1960 E_long = -30014.3019 Press = 625.7483 -Volume = 11030.6326 ----------------- Step 40000 ----- CPU = 202.8021 (sec) ---------------- -TotEng = -3337.0121 KinEng = 647.2273 Temp = 299.9052 -PotEng = -3984.2394 E_bond = 0.8102 E_angle = 1.1821 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.4040 -E_coul = 25304.6234 E_long = -30018.2591 Press = -689.5157 -Volume = 11008.6007 ----------------- Step 45000 ----- CPU = 228.4856 (sec) ---------------- -TotEng = -3196.9680 KinEng = 698.6688 Temp = 323.7416 -PotEng = -3895.6368 E_bond = 1.3727 E_angle = 1.1638 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 670.7380 -E_coul = 25446.1148 E_long = -30015.0261 Press = -1162.1738 -Volume = 11150.3983 ----------------- Step 50000 ----- CPU = 254.3898 (sec) ---------------- -TotEng = -3245.7354 KinEng = 669.7127 Temp = 310.3242 -PotEng = -3915.4481 E_bond = 1.2714 E_angle = 2.8886 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.9077 -E_coul = 25402.6140 E_long = -30016.1299 Press = 109.6998 -Volume = 10715.5187 ----------------- Step 55000 ----- CPU = 280.9242 (sec) ---------------- -TotEng = -3297.0116 KinEng = 647.0988 Temp = 299.8456 -PotEng = -3944.1105 E_bond = 1.9710 E_angle = 1.1238 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.9999 -E_coul = 25352.4291 E_long = -30012.6342 Press = -253.3271 -Volume = 10837.4324 ----------------- Step 60000 ----- CPU = 306.9028 (sec) ---------------- -TotEng = -3291.8726 KinEng = 616.0578 Temp = 285.4622 -PotEng = -3907.9304 E_bond = 0.8560 E_angle = 1.8369 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.1018 -E_coul = 25371.3153 E_long = -30015.0404 Press = 721.2257 -Volume = 10681.8481 ----------------- Step 65000 ----- CPU = 332.6391 (sec) ---------------- -TotEng = -3280.0050 KinEng = 674.2793 Temp = 312.4402 -PotEng = -3954.2842 E_bond = 1.3243 E_angle = 2.3933 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.3063 -E_coul = 25338.1571 E_long = -30013.4652 Press = -440.0571 -Volume = 10855.2971 ----------------- Step 70000 ----- CPU = 358.6578 (sec) ---------------- -TotEng = -3265.7411 KinEng = 660.4608 Temp = 306.0372 -PotEng = -3926.2019 E_bond = 1.8907 E_angle = 0.7129 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.9694 -E_coul = 25375.8893 E_long = -30015.6642 Press = -42.5559 -Volume = 10885.3565 ----------------- Step 75000 ----- CPU = 384.7427 (sec) ---------------- -TotEng = -3306.0772 KinEng = 639.2366 Temp = 296.2025 -PotEng = -3945.3138 E_bond = 0.0775 E_angle = 0.3144 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.9715 -E_coul = 25368.8371 E_long = -30014.5144 Press = -620.8149 -Volume = 10890.3565 ----------------- Step 80000 ----- CPU = 410.4118 (sec) ---------------- -TotEng = -3301.4591 KinEng = 648.2963 Temp = 300.4005 -PotEng = -3949.7554 E_bond = 3.3407 E_angle = 0.6526 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 800.9716 -E_coul = 25259.8400 E_long = -30014.5604 Press = 1551.2335 -Volume = 10778.3856 ----------------- Step 85000 ----- CPU = 437.0226 (sec) ---------------- -TotEng = -3307.9522 KinEng = 660.5504 Temp = 306.0787 -PotEng = -3968.5026 E_bond = 0.6348 E_angle = 1.2094 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.3585 -E_coul = 25294.0536 E_long = -30017.7590 Press = -173.8283 -Volume = 11094.0610 ----------------- Step 90000 ----- CPU = 462.8031 (sec) ---------------- -TotEng = -3308.5391 KinEng = 632.5449 Temp = 293.1018 -PotEng = -3941.0840 E_bond = 0.3831 E_angle = 0.2982 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.9950 -E_coul = 25306.4788 E_long = -30015.2391 Press = 50.9077 -Volume = 11265.1646 ----------------- Step 95000 ----- CPU = 488.6343 (sec) ---------------- -TotEng = -3299.7922 KinEng = 673.6625 Temp = 312.1544 -PotEng = -3973.4547 E_bond = 0.5713 E_angle = 1.4981 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.9492 -E_coul = 25303.6817 E_long = -30014.1551 Press = 68.6369 -Volume = 10771.6270 ----------------- Step 100000 ----- CPU = 514.3528 (sec) ---------------- -TotEng = -3343.7747 KinEng = 646.8641 Temp = 299.7369 -PotEng = -3990.6388 E_bond = 0.1284 E_angle = 1.9991 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.7930 -E_coul = 25270.4479 E_long = -30016.0073 Press = 96.4773 -Volume = 11100.0056 -Loop time of 514.353 on 12 procs (12 MPI x 1 OpenMP) for 100000 steps with 1085 atoms +---------------- Step 5000 ----- CPU = 32.9972 (sec) ---------------- +TotEng = -3249.5229 KinEng = 677.1754 Temp = 313.7822 +PotEng = -3926.6982 E_bond = 0.4921 E_angle = 0.6490 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.6142 +E_coul = 25384.8948 E_long = -30017.3484 Press = -566.6334 +Volume = 11278.7440 +---------------- Step 10000 ----- CPU = 62.5781 (sec) ---------------- +TotEng = -3276.8678 KinEng = 662.6316 Temp = 307.0430 +PotEng = -3939.4994 E_bond = 0.6627 E_angle = 1.0477 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.4361 +E_coul = 25339.2546 E_long = -30016.9004 Press = -584.4715 +Volume = 11325.6159 +---------------- Step 15000 ----- CPU = 93.7426 (sec) ---------------- +TotEng = -3311.2008 KinEng = 658.2395 Temp = 305.0079 +PotEng = -3969.4403 E_bond = 0.7815 E_angle = 1.1111 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.0924 +E_coul = 25325.8730 E_long = -30019.2983 Press = -749.5951 +Volume = 11061.0213 +---------------- Step 20000 ----- CPU = 130.9096 (sec) ---------------- +TotEng = -3254.5767 KinEng = 642.7737 Temp = 297.8415 +PotEng = -3897.3504 E_bond = 0.6049 E_angle = 2.7012 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.3239 +E_coul = 25350.2488 E_long = -30014.2292 Press = 540.6539 +Volume = 11192.6338 +---------------- Step 25000 ----- CPU = 182.8123 (sec) ---------------- +TotEng = -3309.7550 KinEng = 649.2518 Temp = 300.8432 +PotEng = -3959.0067 E_bond = 0.1166 E_angle = 2.2399 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.6953 +E_coul = 25311.0030 E_long = -30016.0615 Press = 165.9297 +Volume = 10911.2056 +---------------- Step 30000 ----- CPU = 232.6100 (sec) ---------------- +TotEng = -3271.1290 KinEng = 644.3552 Temp = 298.5743 +PotEng = -3915.4842 E_bond = 1.2824 E_angle = 1.0668 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.6372 +E_coul = 25359.6488 E_long = -30014.1194 Press = -25.2790 +Volume = 11045.6402 +---------------- Step 35000 ----- CPU = 282.6351 (sec) ---------------- +TotEng = -3358.2879 KinEng = 646.9602 Temp = 299.7814 +PotEng = -4005.2481 E_bond = 1.4396 E_angle = 0.6800 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.9181 +E_coul = 25283.7560 E_long = -30015.0418 Press = -825.9387 +Volume = 11062.9820 +---------------- Step 40000 ----- CPU = 332.7203 (sec) ---------------- +TotEng = -3358.7363 KinEng = 641.3884 Temp = 297.1996 +PotEng = -4000.1248 E_bond = 0.1362 E_angle = 1.2822 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.3240 +E_coul = 25232.5610 E_long = -30014.4281 Press = 377.1957 +Volume = 10863.9606 +---------------- Step 45000 ----- CPU = 384.2632 (sec) ---------------- +TotEng = -3253.3446 KinEng = 680.1977 Temp = 315.1826 +PotEng = -3933.5423 E_bond = 0.3584 E_angle = 1.1126 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.0135 +E_coul = 25342.2382 E_long = -30015.2650 Press = 384.5640 +Volume = 10794.9551 +---------------- Step 50000 ----- CPU = 434.9909 (sec) ---------------- +TotEng = -3306.0628 KinEng = 668.4442 Temp = 309.7364 +PotEng = -3974.5070 E_bond = 0.1831 E_angle = 1.0466 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.2109 +E_coul = 25302.2909 E_long = -30017.2385 Press = 393.7984 +Volume = 10721.0608 +---------------- Step 55000 ----- CPU = 485.7898 (sec) ---------------- +TotEng = -3287.6409 KinEng = 651.3451 Temp = 301.8133 +PotEng = -3938.9861 E_bond = 0.4086 E_angle = 1.1786 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.9002 +E_coul = 25383.3694 E_long = -30014.8429 Press = -979.9206 +Volume = 11094.4863 +---------------- Step 60000 ----- CPU = 535.6847 (sec) ---------------- +TotEng = -3250.9162 KinEng = 655.2141 Temp = 303.6060 +PotEng = -3906.1303 E_bond = 0.8848 E_angle = 1.9456 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.9929 +E_coul = 25398.8259 E_long = -30014.7796 Press = -708.2780 +Volume = 11216.3172 +---------------- Step 65000 ----- CPU = 587.4826 (sec) ---------------- +TotEng = -3318.2283 KinEng = 622.1905 Temp = 288.3039 +PotEng = -3940.4188 E_bond = 0.4604 E_angle = 0.9267 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.9024 +E_coul = 25350.8128 E_long = -30014.5212 Press = -436.9603 +Volume = 11001.0061 +---------------- Step 70000 ----- CPU = 639.0890 (sec) ---------------- +TotEng = -3289.6806 KinEng = 661.9884 Temp = 306.7450 +PotEng = -3951.6690 E_bond = 1.7859 E_angle = 1.5718 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.5478 +E_coul = 25327.6383 E_long = -30016.2129 Press = -350.3347 +Volume = 11051.2214 +---------------- Step 75000 ----- CPU = 689.0632 (sec) ---------------- +TotEng = -3312.1374 KinEng = 651.7605 Temp = 302.0057 +PotEng = -3963.8979 E_bond = 0.3076 E_angle = 1.8688 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 804.7034 +E_coul = 25243.6581 E_long = -30014.4359 Press = 1282.6902 +Volume = 10948.8077 +---------------- Step 80000 ----- CPU = 740.1064 (sec) ---------------- +TotEng = -3317.0612 KinEng = 649.1331 Temp = 300.7883 +PotEng = -3966.1944 E_bond = 0.2876 E_angle = 0.7633 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.4099 +E_coul = 25286.7966 E_long = -30015.4518 Press = 427.2626 +Volume = 10921.5608 +---------------- Step 85000 ----- CPU = 790.8451 (sec) ---------------- +TotEng = -3309.6810 KinEng = 644.4863 Temp = 298.6351 +PotEng = -3954.1672 E_bond = 0.7701 E_angle = 2.0585 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.2228 +E_coul = 25278.8383 E_long = -30016.0570 Press = 768.7683 +Volume = 11045.4796 +---------------- Step 90000 ----- CPU = 842.2539 (sec) ---------------- +TotEng = -3337.9398 KinEng = 648.7464 Temp = 300.6091 +PotEng = -3986.6863 E_bond = 0.2227 E_angle = 0.7413 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.1124 +E_coul = 25308.1384 E_long = -30013.9010 Press = -298.2057 +Volume = 10769.7743 +---------------- Step 95000 ----- CPU = 893.9108 (sec) ---------------- +TotEng = -3298.7314 KinEng = 626.7861 Temp = 290.4333 +PotEng = -3925.5174 E_bond = 0.7661 E_angle = 0.7939 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.7105 +E_coul = 25378.1814 E_long = -30015.9692 Press = -676.3619 +Volume = 11083.1200 +---------------- Step 100000 ----- CPU = 945.4293 (sec) ---------------- +TotEng = -3238.7176 KinEng = 666.3859 Temp = 308.7827 +PotEng = -3905.1035 E_bond = 0.3554 E_angle = 1.3855 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 687.1995 +E_coul = 25420.5059 E_long = -30014.5498 Press = -1073.6795 +Volume = 11215.5371 +Loop time of 945.429 on 8 procs for 100000 steps with 1085 atoms -Pair time (%) = 342.509 (66.5903) -Bond time (%) = 0.0774924 (0.015066) -Kspce time (%) = 83.4957 (16.2331) -Neigh time (%) = 6.97558 (1.35619) -Comm time (%) = 31.4449 (6.11348) -Outpt time (%) = 0.00130101 (0.000252941) -Other time (%) = 49.8486 (9.69152) +Performance: 9.139 ns/day, 2.626 hours/ns, 105.772 timesteps/s +97.9% CPU use with 8 MPI tasks x 1 OpenMP threads -Nlocal: 90.4167 ave 98 max 81 min -Histogram: 1 0 1 3 1 1 1 1 0 3 -Nghost: 3879.75 ave 3962 max 3797 min -Histogram: 1 2 1 1 1 0 1 3 1 1 -Neighs: 34006 ave 37375 max 29574 min -Histogram: 1 0 0 3 3 0 0 1 2 2 +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 612.43 | 698.39 | 772.18 | 197.5 | 73.87 +Bond | 0.087151 | 0.12611 | 0.24481 | 13.6 | 0.01 +Kspace | 84.674 | 158.52 | 244.46 | 414.5 | 16.77 +Neigh | 15.389 | 15.392 | 15.394 | 0.0 | 1.63 +Comm | 25.481 | 26.431 | 30.092 | 27.7 | 2.80 +Output | 0.0012425 | 0.0013203 | 0.0017699 | 0.5 | 0.00 +Modify | 31.116 | 41.764 | 43.712 | 62.5 | 4.42 +Other | | 4.808 | | | 0.51 -Total # of neighbors = 408072 -Ave neighs/atom = 376.103 -Ave special neighs/atom = 2.00922 -Neighbor list builds = 4058 +Nlocal: 135.625 ave 149 max 118 min +Histogram: 1 0 1 1 0 0 2 1 0 2 +Nghost: 4275.88 ave 4299 max 4254 min +Histogram: 1 0 1 2 1 0 1 0 1 1 +Neighs: 1.25000 ave 10 max 0 min +Histogram: 7 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 10 +Ave neighs/atom = 0.0092165899 +Ave special neighs/atom = 2.0092166 +Neighbor list builds = 4038 Dangerous builds = 1 reset_timestep 0 @@ -250,7 +287,7 @@ variable dq2 equal 0.06*v_dlambda compute FEP all fep ${TK} pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_dlambda atom charge 1 v_dq1 atom charge 2 v_dq2 compute FEP all fep 300 pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_dlambda atom charge 1 v_dq1 atom charge 2 v_dq2 -fix FEP all ave/time 20 4000 100000 c_FEP[1] c_FEP[2] file fdti10.lmp +fix FEP all ave/time 20 4000 100000 c_FEP[1] c_FEP[2] file fdti10.fep dump TRAJ all custom 20000 dump.lammpstrj id mol type element x y z ix iy iz dump_modify TRAJ element C H O H @@ -258,2477 +295,2749 @@ dump_modify TRAJ element C H O H run 2000000 PPPM initialization ... extracting TIP4P info from pair style - G vector (1/distance) = 0.285377 + using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339) + G vector (1/distance) = 0.28510443 grid = 15 15 15 stencil order = 5 - estimated absolute RMS force accuracy = 0.0147399 - estimated relative force accuracy = 4.43888e-05 - using double precision FFTs - 3d grid and FFT values/proc = 2352 450 + estimated absolute RMS force accuracy = 0.014893999 + estimated relative force accuracy = 4.4852836e-05 + using double precision FFTW3 + 3d grid and FFT values/proc = 2744 512 FEP settings ... temperature = 300.000000 tail no lj/cut/tip4p/long/soft lambda 1-2 3-4 1-1 charge 2-2 charge -Memory usage per processor = 10.1761 Mbytes +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12.25 + ghost atom cutoff = 12.25 + binsize = 6.125, bins = 4 4 4 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair lj/cut/coul/long, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (2) pair lj/cut/tip4p/long/soft, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) neighbor class addition, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +adapt lambda = 1 q1 = -0.24 q2 = 0.06 +Per MPI rank memory allocation (min/avg/max) = 12.26 | 12.27 | 12.28 Mbytes ---------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- -TotEng = -3343.9358 KinEng = 646.8641 Temp = 299.7369 -PotEng = -3990.7999 E_bond = 0.1284 E_angle = 1.9991 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.7930 -E_coul = 26952.6165 E_long = -31698.3370 Press = 89.8883 -Volume = 11100.0056 ----------------- Step 5000 ----- CPU = 25.4408 (sec) ---------------- -TotEng = -3331.3707 KinEng = 659.1419 Temp = 305.4260 -PotEng = -3990.5126 E_bond = 1.9669 E_angle = 0.9119 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.5689 -E_coul = 26934.3225 E_long = -31701.2828 Press = 870.8312 -Volume = 10728.9701 ----------------- Step 10000 ----- CPU = 51.8226 (sec) ---------------- -TotEng = -3281.2784 KinEng = 635.2801 Temp = 294.3692 -PotEng = -3916.5585 E_bond = 0.8601 E_angle = 1.5976 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.8741 -E_coul = 27042.7025 E_long = -31699.5928 Press = 394.8288 -Volume = 10981.5860 ----------------- Step 15000 ----- CPU = 77.7651 (sec) ---------------- -TotEng = -3249.7799 KinEng = 639.6635 Temp = 296.4004 -PotEng = -3889.4434 E_bond = 1.5415 E_angle = 1.8420 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.7615 -E_coul = 27086.5074 E_long = -31695.0958 Press = -30.1063 -Volume = 10927.1811 ----------------- Step 20000 ----- CPU = 104.0961 (sec) ---------------- -TotEng = -3309.7706 KinEng = 651.1862 Temp = 301.7396 -PotEng = -3960.9568 E_bond = 1.3622 E_angle = 3.5836 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.9620 -E_coul = 26963.0733 E_long = -31699.9378 Press = 737.6842 -Volume = 10935.9495 ----------------- Step 25000 ----- CPU = 132.0957 (sec) ---------------- -TotEng = -3315.5048 KinEng = 623.1978 Temp = 288.7706 -PotEng = -3938.7026 E_bond = 2.5972 E_angle = 1.2518 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.4210 -E_coul = 27024.5660 E_long = -31699.5385 Press = 62.1812 -Volume = 10756.4105 ----------------- Step 30000 ----- CPU = 160.2072 (sec) ---------------- -TotEng = -3277.5114 KinEng = 656.9437 Temp = 304.4074 -PotEng = -3934.4551 E_bond = 3.2555 E_angle = 2.2900 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.7398 -E_coul = 27046.0108 E_long = -31697.7512 Press = -403.4622 -Volume = 10928.1910 ----------------- Step 35000 ----- CPU = 187.4874 (sec) ---------------- -TotEng = -3327.7081 KinEng = 656.7188 Temp = 304.3033 -PotEng = -3984.4269 E_bond = 1.7182 E_angle = 2.9193 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.4916 -E_coul = 27007.5430 E_long = -31700.0990 Press = -530.1772 -Volume = 10856.5959 ----------------- Step 40000 ----- CPU = 215.5526 (sec) ---------------- -TotEng = -3326.4925 KinEng = 648.3389 Temp = 300.4202 -PotEng = -3974.8314 E_bond = 2.1212 E_angle = 1.1729 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.2450 -E_coul = 26990.0877 E_long = -31698.4582 Press = -294.6165 -Volume = 10896.2697 ----------------- Step 45000 ----- CPU = 243.8722 (sec) ---------------- -TotEng = -3308.7048 KinEng = 664.0751 Temp = 307.7119 -PotEng = -3972.7799 E_bond = 1.5336 E_angle = 1.9326 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.4176 -E_coul = 26948.8555 E_long = -31695.5192 Press = 733.0385 -Volume = 10911.9159 ----------------- Step 50000 ----- CPU = 271.6803 (sec) ---------------- -TotEng = -3335.6526 KinEng = 639.2824 Temp = 296.2237 -PotEng = -3974.9350 E_bond = 0.9708 E_angle = 0.3758 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.2374 -E_coul = 26947.8417 E_long = -31698.3606 Press = 624.4653 -Volume = 10912.7835 ----------------- Step 55000 ----- CPU = 299.1284 (sec) ---------------- -TotEng = -3320.8180 KinEng = 643.6516 Temp = 298.2483 -PotEng = -3964.4696 E_bond = 3.2882 E_angle = 1.4207 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.6524 -E_coul = 26984.5446 E_long = -31698.3754 Press = -246.1383 -Volume = 11125.6352 ----------------- Step 60000 ----- CPU = 327.0442 (sec) ---------------- -TotEng = -3263.6347 KinEng = 678.4358 Temp = 314.3662 -PotEng = -3942.0705 E_bond = 2.9236 E_angle = 1.2592 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.6507 -E_coul = 26977.2750 E_long = -31699.1790 Press = 843.1377 -Volume = 11096.6328 ----------------- Step 65000 ----- CPU = 354.4628 (sec) ---------------- -TotEng = -3257.2684 KinEng = 669.0257 Temp = 310.0059 -PotEng = -3926.2942 E_bond = 1.9584 E_angle = 0.8746 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.1078 -E_coul = 27012.1587 E_long = -31693.3935 Press = 336.0232 -Volume = 11104.9902 ----------------- Step 70000 ----- CPU = 382.2722 (sec) ---------------- -TotEng = -3327.5675 KinEng = 636.4220 Temp = 294.8983 -PotEng = -3963.9895 E_bond = 1.0712 E_angle = 1.2318 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.0665 -E_coul = 26996.8651 E_long = -31701.2241 Press = -412.8746 -Volume = 11163.6178 ----------------- Step 75000 ----- CPU = 410.0365 (sec) ---------------- -TotEng = -3295.7441 KinEng = 662.1741 Temp = 306.8310 -PotEng = -3957.9181 E_bond = 0.7547 E_angle = 2.0368 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.1445 -E_coul = 26984.6501 E_long = -31698.5043 Press = 518.1668 -Volume = 10839.2864 ----------------- Step 80000 ----- CPU = 437.2628 (sec) ---------------- -TotEng = -3357.6963 KinEng = 658.2469 Temp = 305.0113 -PotEng = -4015.9432 E_bond = 2.0831 E_angle = 4.0969 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.3792 -E_coul = 26881.6445 E_long = -31697.1469 Press = 300.5546 -Volume = 11194.0882 ----------------- Step 85000 ----- CPU = 463.8241 (sec) ---------------- -TotEng = -3288.6813 KinEng = 634.1605 Temp = 293.8504 -PotEng = -3922.8419 E_bond = 0.8623 E_angle = 1.8954 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.2676 -E_coul = 27031.9203 E_long = -31697.7875 Press = 155.3285 -Volume = 11056.3604 ----------------- Step 90000 ----- CPU = 491.5715 (sec) ---------------- -TotEng = -3343.3133 KinEng = 623.1873 Temp = 288.7658 -PotEng = -3966.5006 E_bond = 1.6531 E_angle = 3.5962 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.3485 -E_coul = 26977.0636 E_long = -31697.1619 Press = -90.2406 -Volume = 11056.4857 ----------------- Step 95000 ----- CPU = 519.4277 (sec) ---------------- -TotEng = -3250.6153 KinEng = 674.2486 Temp = 312.4260 -PotEng = -3924.8639 E_bond = 2.2313 E_angle = 2.5476 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.1929 -E_coul = 27075.7615 E_long = -31696.5971 Press = -1047.3309 -Volume = 11021.2325 +TotEng = -3238.4288 KinEng = 666.3859 Temp = 308.7827 +PotEng = -3904.8147 E_bond = 0.3554 E_angle = 1.3855 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 687.1995 +E_coul = 27072.5337 E_long = -31666.2888 Press = -887.2683 +Volume = 11215.5371 +---------------- Step 5000 ----- CPU = 51.2159 (sec) ---------------- +TotEng = -3335.8167 KinEng = 649.2422 Temp = 300.8388 +PotEng = -3985.0589 E_bond = 0.3227 E_angle = 0.5748 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 821.7935 +E_coul = 26860.9449 E_long = -31668.6949 Press = 1541.9346 +Volume = 10821.0717 +---------------- Step 10000 ----- CPU = 103.8712 (sec) ---------------- +TotEng = -3303.6452 KinEng = 639.0660 Temp = 296.1235 +PotEng = -3942.7113 E_bond = 0.0996 E_angle = 0.7205 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.1501 +E_coul = 27002.5192 E_long = -31665.2006 Press = -70.9028 +Volume = 10716.2503 +---------------- Step 15000 ----- CPU = 157.0348 (sec) ---------------- +TotEng = -3270.1086 KinEng = 643.5091 Temp = 298.1823 +PotEng = -3913.6177 E_bond = 0.2313 E_angle = 0.4289 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 802.6937 +E_coul = 26949.0361 E_long = -31666.0078 Press = 1884.1863 +Volume = 10850.7373 +---------------- Step 20000 ----- CPU = 209.6758 (sec) ---------------- +TotEng = -3264.5064 KinEng = 660.0630 Temp = 305.8528 +PotEng = -3924.5694 E_bond = 0.2620 E_angle = 1.2314 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.4062 +E_coul = 27018.3588 E_long = -31665.8278 Press = 31.8180 +Volume = 10825.1112 +---------------- Step 25000 ----- CPU = 265.2904 (sec) ---------------- +TotEng = -3317.2013 KinEng = 630.1309 Temp = 291.9833 +PotEng = -3947.3322 E_bond = 0.3116 E_angle = 0.7358 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.7086 +E_coul = 26971.0424 E_long = -31669.1306 Press = 652.9826 +Volume = 10918.1309 +---------------- Step 30000 ----- CPU = 321.4398 (sec) ---------------- +TotEng = -3351.4168 KinEng = 596.0266 Temp = 276.1803 +PotEng = -3947.4434 E_bond = 0.1118 E_angle = 1.9620 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.8243 +E_coul = 26955.7253 E_long = -31666.0668 Press = 498.7268 +Volume = 10888.8544 +---------------- Step 35000 ----- CPU = 377.0210 (sec) ---------------- +TotEng = -3371.1959 KinEng = 633.2481 Temp = 293.4276 +PotEng = -4004.4440 E_bond = 0.2437 E_angle = 1.0526 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.4139 +E_coul = 26936.8692 E_long = -31668.0235 Press = -878.4471 +Volume = 10942.5746 +---------------- Step 40000 ----- CPU = 432.2822 (sec) ---------------- +TotEng = -3300.4340 KinEng = 671.7197 Temp = 311.2542 +PotEng = -3972.1537 E_bond = 0.2126 E_angle = 1.1020 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.4450 +E_coul = 26961.1040 E_long = -31668.0174 Press = 251.6735 +Volume = 10708.4416 +---------------- Step 45000 ----- CPU = 488.0567 (sec) ---------------- +TotEng = -3268.6017 KinEng = 643.7041 Temp = 298.2726 +PotEng = -3912.3057 E_bond = 1.0686 E_angle = 0.6610 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.7519 +E_coul = 27045.4383 E_long = -31668.2256 Press = -92.2244 +Volume = 10836.8968 +---------------- Step 50000 ----- CPU = 543.5250 (sec) ---------------- +TotEng = -3300.3278 KinEng = 661.0551 Temp = 306.3125 +PotEng = -3961.3829 E_bond = 0.1381 E_angle = 2.3022 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.2770 +E_coul = 26955.5459 E_long = -31667.6461 Press = 632.0050 +Volume = 10782.1259 +---------------- Step 55000 ----- CPU = 597.8180 (sec) ---------------- +TotEng = -3379.3367 KinEng = 628.5280 Temp = 291.2405 +PotEng = -4007.8647 E_bond = 0.3564 E_angle = 1.8735 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.5455 +E_coul = 26871.2171 E_long = -31668.8573 Press = 685.6225 +Volume = 10896.4239 +---------------- Step 60000 ----- CPU = 651.8601 (sec) ---------------- +TotEng = -3364.7945 KinEng = 617.5017 Temp = 286.1312 +PotEng = -3982.2962 E_bond = 2.1694 E_angle = 2.0545 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.2177 +E_coul = 26895.9607 E_long = -31668.6986 Press = 787.1075 +Volume = 10971.5820 +---------------- Step 65000 ----- CPU = 707.5543 (sec) ---------------- +TotEng = -3322.5163 KinEng = 608.8047 Temp = 282.1013 +PotEng = -3931.3210 E_bond = 1.0937 E_angle = 0.7497 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.2853 +E_coul = 26960.4096 E_long = -31664.8593 Press = 752.8217 +Volume = 10866.3010 +---------------- Step 70000 ----- CPU = 762.4834 (sec) ---------------- +TotEng = -3340.7276 KinEng = 638.4137 Temp = 295.8212 +PotEng = -3979.1413 E_bond = 1.1463 E_angle = 1.6793 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.5208 +E_coul = 26944.6029 E_long = -31667.0905 Press = -957.3639 +Volume = 11408.6910 +---------------- Step 75000 ----- CPU = 817.8134 (sec) ---------------- +TotEng = -3333.9967 KinEng = 651.2292 Temp = 301.7595 +PotEng = -3985.2259 E_bond = 0.8435 E_angle = 3.3756 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.4684 +E_coul = 26926.7778 E_long = -31668.6914 Press = 165.6328 +Volume = 10862.8700 +---------------- Step 80000 ----- CPU = 873.5054 (sec) ---------------- +TotEng = -3356.4197 KinEng = 620.3760 Temp = 287.4631 +PotEng = -3976.7957 E_bond = 1.5321 E_angle = 0.5394 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.2256 +E_coul = 26949.7390 E_long = -31664.8318 Press = -567.7401 +Volume = 11141.4486 +---------------- Step 85000 ----- CPU = 929.0921 (sec) ---------------- +TotEng = -3280.6313 KinEng = 655.3744 Temp = 303.6803 +PotEng = -3936.0057 E_bond = 1.1022 E_angle = 3.2255 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.8263 +E_coul = 27032.6604 E_long = -31668.8201 Press = -1290.2168 +Volume = 11170.1613 +---------------- Step 90000 ----- CPU = 984.0665 (sec) ---------------- +TotEng = -3312.2252 KinEng = 642.0373 Temp = 297.5003 +PotEng = -3954.2625 E_bond = 1.6095 E_angle = 1.2538 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.2828 +E_coul = 26951.1656 E_long = -31665.5742 Press = 312.9361 +Volume = 10916.6185 +---------------- Step 95000 ----- CPU = 1038.9651 (sec) ---------------- +TotEng = -3321.7822 KinEng = 634.7187 Temp = 294.1091 +PotEng = -3956.5009 E_bond = 1.3923 E_angle = 1.3670 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.9508 +E_coul = 27005.1455 E_long = -31669.3564 Press = -768.1237 +Volume = 11123.6582 adapt lambda = 0.95 q1 = -0.228 q2 = 0.057 ----------------- Step 100000 ----- CPU = 547.5663 (sec) ---------------- -TotEng = -3312.9914 KinEng = 645.3784 Temp = 299.0485 -PotEng = -3958.3698 E_bond = 1.7632 E_angle = 1.6220 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.3396 -E_coul = 27010.1076 E_long = -31701.2022 Press = -418.6676 -Volume = 11014.7737 ----------------- Step 105000 ----- CPU = 572.9530 (sec) ---------------- -TotEng = -3319.0356 KinEng = 636.3517 Temp = 294.8658 -PotEng = -3955.3874 E_bond = 0.5700 E_angle = 3.8335 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.9497 -E_coul = 27019.0268 E_long = -31700.7673 Press = -335.8495 -Volume = 10890.4805 ----------------- Step 110000 ----- CPU = 598.6049 (sec) ---------------- -TotEng = -3298.4538 KinEng = 637.7614 Temp = 295.5190 -PotEng = -3936.2152 E_bond = 1.5939 E_angle = 1.4700 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.7488 -E_coul = 27008.1073 E_long = -31698.1352 Press = -135.4619 -Volume = 11169.3635 ----------------- Step 115000 ----- CPU = 623.8725 (sec) ---------------- -TotEng = -3274.9836 KinEng = 639.3918 Temp = 296.2744 -PotEng = -3914.3754 E_bond = 1.4386 E_angle = 1.1038 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 668.7659 -E_coul = 27110.0675 E_long = -31695.7512 Press = -1375.1957 -Volume = 11214.0361 ----------------- Step 120000 ----- CPU = 649.2234 (sec) ---------------- -TotEng = -3312.9357 KinEng = 652.0775 Temp = 302.1526 -PotEng = -3965.0132 E_bond = 1.9978 E_angle = 2.2007 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.9527 -E_coul = 27004.3777 E_long = -31695.5421 Press = -829.5791 -Volume = 11086.6888 ----------------- Step 125000 ----- CPU = 676.2757 (sec) ---------------- -TotEng = -3357.8965 KinEng = 656.3748 Temp = 304.1438 -PotEng = -4014.2713 E_bond = 0.8341 E_angle = 1.6063 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 815.0949 -E_coul = 26864.6866 E_long = -31696.4932 Press = 1003.1985 -Volume = 10964.2803 ----------------- Step 130000 ----- CPU = 703.2051 (sec) ---------------- -TotEng = -3307.9232 KinEng = 661.4543 Temp = 306.4975 -PotEng = -3969.3775 E_bond = 2.6743 E_angle = 3.4662 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.9012 -E_coul = 26924.0091 E_long = -31697.4283 Press = 891.3830 -Volume = 11096.0533 ----------------- Step 135000 ----- CPU = 730.7493 (sec) ---------------- -TotEng = -3285.0261 KinEng = 661.2941 Temp = 306.4233 -PotEng = -3946.3202 E_bond = 1.1453 E_angle = 0.3465 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.3053 -E_coul = 27017.2155 E_long = -31697.3328 Press = -279.9140 -Volume = 11038.6406 ----------------- Step 140000 ----- CPU = 758.0836 (sec) ---------------- -TotEng = -3273.3943 KinEng = 656.3916 Temp = 304.1516 -PotEng = -3929.7859 E_bond = 3.4275 E_angle = 1.8052 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.4856 -E_coul = 27067.8647 E_long = -31699.3688 Press = -297.3858 -Volume = 10907.1157 ----------------- Step 145000 ----- CPU = 784.9298 (sec) ---------------- -TotEng = -3355.9788 KinEng = 605.1737 Temp = 280.4188 -PotEng = -3961.1525 E_bond = 2.3606 E_angle = 1.3265 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.2421 -E_coul = 26999.9912 E_long = -31699.0729 Press = 125.6851 -Volume = 10793.5343 ----------------- Step 150000 ----- CPU = 812.6966 (sec) ---------------- -TotEng = -3390.7032 KinEng = 634.0941 Temp = 293.8197 -PotEng = -4024.7973 E_bond = 2.3521 E_angle = 1.2409 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.1086 -E_coul = 26960.1163 E_long = -31699.6153 Press = -755.3418 -Volume = 10700.3887 ----------------- Step 155000 ----- CPU = 841.8073 (sec) ---------------- -TotEng = -3309.9261 KinEng = 666.8590 Temp = 309.0019 -PotEng = -3976.7851 E_bond = 1.9612 E_angle = 2.9435 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.0314 -E_coul = 26987.4053 E_long = -31697.1264 Press = -382.9719 -Volume = 10931.4084 ----------------- Step 160000 ----- CPU = 869.4406 (sec) ---------------- -TotEng = -3306.3482 KinEng = 644.9991 Temp = 298.8727 -PotEng = -3951.3473 E_bond = 2.3784 E_angle = 3.8798 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.7263 -E_coul = 27004.2797 E_long = -31695.6115 Press = -287.3127 -Volume = 11018.9921 ----------------- Step 165000 ----- CPU = 896.9685 (sec) ---------------- -TotEng = -3298.2382 KinEng = 624.6763 Temp = 289.4557 -PotEng = -3922.9145 E_bond = 1.4405 E_angle = 2.4428 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.7940 -E_coul = 27023.6537 E_long = -31696.2455 Press = -23.1891 -Volume = 11195.4833 ----------------- Step 170000 ----- CPU = 924.7679 (sec) ---------------- -TotEng = -3367.2448 KinEng = 618.7241 Temp = 286.6977 -PotEng = -3985.9689 E_bond = 3.2226 E_angle = 1.4178 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.3673 -E_coul = 26926.4133 E_long = -31700.3899 Press = 552.9935 -Volume = 10909.1780 ----------------- Step 175000 ----- CPU = 952.2967 (sec) ---------------- -TotEng = -3312.2664 KinEng = 619.6305 Temp = 287.1177 -PotEng = -3931.8968 E_bond = 3.1460 E_angle = 2.2297 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 685.4122 -E_coul = 27076.6794 E_long = -31699.3642 Press = -1249.1495 -Volume = 11096.4420 ----------------- Step 180000 ----- CPU = 980.3220 (sec) ---------------- -TotEng = -3322.0331 KinEng = 645.7769 Temp = 299.2331 -PotEng = -3967.8100 E_bond = 3.0030 E_angle = 1.7461 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.2128 -E_coul = 26969.7108 E_long = -31695.4827 Press = 371.1394 -Volume = 10937.7714 ----------------- Step 185000 ----- CPU = 1008.2545 (sec) ---------------- -TotEng = -3385.9768 KinEng = 656.4477 Temp = 304.1776 -PotEng = -4042.4245 E_bond = 1.0007 E_angle = 4.4014 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.0898 -E_coul = 26888.1358 E_long = -31699.0522 Press = -199.5974 -Volume = 10952.3734 ----------------- Step 190000 ----- CPU = 1035.8899 (sec) ---------------- -TotEng = -3310.3343 KinEng = 633.7541 Temp = 293.6621 -PotEng = -3944.0884 E_bond = 3.4692 E_angle = 0.5351 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.0978 -E_coul = 26984.6470 E_long = -31697.8376 Press = 456.1527 -Volume = 10994.9205 ----------------- Step 195000 ----- CPU = 1064.3344 (sec) ---------------- -TotEng = -3303.5913 KinEng = 651.7036 Temp = 301.9793 -PotEng = -3955.2949 E_bond = 0.9622 E_angle = 1.6080 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.1812 -E_coul = 27002.9745 E_long = -31698.0207 Press = -77.9729 -Volume = 10938.5673 +---------------- Step 100000 ----- CPU = 1094.0497 (sec) ---------------- +TotEng = -3242.7723 KinEng = 657.4354 Temp = 304.6353 +PotEng = -3900.2077 E_bond = 0.4630 E_angle = 0.8479 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 684.8003 +E_coul = 27081.8195 E_long = -31668.1384 Press = -318.8299 +Volume = 10871.5900 +---------------- Step 105000 ----- CPU = 1146.3711 (sec) ---------------- +TotEng = -3295.7549 KinEng = 663.2122 Temp = 307.3121 +PotEng = -3958.9672 E_bond = 1.1863 E_angle = 1.5790 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 656.3895 +E_coul = 27052.0860 E_long = -31670.2078 Press = -1576.9773 +Volume = 11037.5010 +---------------- Step 110000 ----- CPU = 1197.0431 (sec) ---------------- +TotEng = -3287.0193 KinEng = 649.1851 Temp = 300.8123 +PotEng = -3936.2044 E_bond = 1.0215 E_angle = 2.8465 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.5450 +E_coul = 27037.5336 E_long = -31669.1510 Press = -1464.0354 +Volume = 11321.6192 +---------------- Step 115000 ----- CPU = 1247.7716 (sec) ---------------- +TotEng = -3311.5134 KinEng = 658.6436 Temp = 305.1952 +PotEng = -3970.1571 E_bond = 0.6856 E_angle = 0.7784 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.2799 +E_coul = 26978.7782 E_long = -31667.6790 Press = -852.6587 +Volume = 11193.3207 +---------------- Step 120000 ----- CPU = 1299.1734 (sec) ---------------- +TotEng = -3353.8475 KinEng = 638.8277 Temp = 296.0131 +PotEng = -3992.6751 E_bond = 0.3809 E_angle = 1.9922 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.4726 +E_coul = 26898.9044 E_long = -31666.4253 Press = 192.2667 +Volume = 10968.1679 +---------------- Step 125000 ----- CPU = 1355.2034 (sec) ---------------- +TotEng = -3311.2379 KinEng = 640.6164 Temp = 296.8419 +PotEng = -3951.8543 E_bond = 0.8675 E_angle = 3.1351 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.0879 +E_coul = 26949.5552 E_long = -31664.5000 Press = 465.9414 +Volume = 11047.7837 +---------------- Step 130000 ----- CPU = 1410.9162 (sec) ---------------- +TotEng = -3275.3458 KinEng = 669.7630 Temp = 310.3475 +PotEng = -3945.1088 E_bond = 0.6802 E_angle = 1.5983 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.3980 +E_coul = 27011.9268 E_long = -31666.7121 Press = -716.1341 +Volume = 11047.4197 +---------------- Step 135000 ----- CPU = 1467.2279 (sec) ---------------- +TotEng = -3243.0579 KinEng = 655.5438 Temp = 303.7588 +PotEng = -3898.6017 E_bond = 0.5433 E_angle = 0.9613 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.2150 +E_coul = 27019.3814 E_long = -31666.7027 Press = 403.1722 +Volume = 11203.9914 +---------------- Step 140000 ----- CPU = 1523.6375 (sec) ---------------- +TotEng = -3350.4879 KinEng = 672.8658 Temp = 311.7853 +PotEng = -4023.3537 E_bond = 0.3629 E_angle = 1.3447 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.3335 +E_coul = 26887.5768 E_long = -31670.9716 Press = 210.7947 +Volume = 10743.4321 +---------------- Step 145000 ----- CPU = 1579.3423 (sec) ---------------- +TotEng = -3343.6416 KinEng = 612.8459 Temp = 283.9739 +PotEng = -3956.4875 E_bond = 0.6743 E_angle = 1.6793 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 827.4844 +E_coul = 26882.7734 E_long = -31669.0988 Press = 1441.0026 +Volume = 11083.5728 +---------------- Step 150000 ----- CPU = 1633.6164 (sec) ---------------- +TotEng = -3280.2900 KinEng = 694.6386 Temp = 321.8741 +PotEng = -3974.9287 E_bond = 0.5583 E_angle = 1.5379 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.5503 +E_coul = 26947.4837 E_long = -31668.0588 Press = 274.4745 +Volume = 10880.5380 +---------------- Step 155000 ----- CPU = 1690.0036 (sec) ---------------- +TotEng = -3324.7883 KinEng = 647.3400 Temp = 299.9574 +PotEng = -3972.1283 E_bond = 0.8767 E_angle = 1.4087 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.6817 +E_coul = 26941.2329 E_long = -31665.3283 Press = 323.3037 +Volume = 10675.7932 +---------------- Step 160000 ----- CPU = 1746.9902 (sec) ---------------- +TotEng = -3299.2891 KinEng = 661.0284 Temp = 306.3002 +PotEng = -3960.3174 E_bond = 0.8343 E_angle = 1.2199 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.6775 +E_coul = 26930.0222 E_long = -31669.0713 Press = 1204.0623 +Volume = 10697.8634 +---------------- Step 165000 ----- CPU = 1803.3718 (sec) ---------------- +TotEng = -3321.3987 KinEng = 653.4194 Temp = 302.7744 +PotEng = -3974.8181 E_bond = 0.5055 E_angle = 0.6169 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.6164 +E_coul = 26904.2502 E_long = -31668.8070 Press = 849.2124 +Volume = 10904.9624 +---------------- Step 170000 ----- CPU = 1858.6677 (sec) ---------------- +TotEng = -3331.1358 KinEng = 647.9590 Temp = 300.2442 +PotEng = -3979.0948 E_bond = 0.9918 E_angle = 2.2343 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.8852 +E_coul = 26988.0707 E_long = -31668.2767 Press = -1267.3062 +Volume = 11049.4308 +---------------- Step 175000 ----- CPU = 1914.1124 (sec) ---------------- +TotEng = -3369.4098 KinEng = 641.2188 Temp = 297.1210 +PotEng = -4010.6286 E_bond = 0.5064 E_angle = 2.1078 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.5051 +E_coul = 26867.1641 E_long = -31666.9120 Press = 38.8437 +Volume = 11148.5273 +---------------- Step 180000 ----- CPU = 1969.4189 (sec) ---------------- +TotEng = -3334.4336 KinEng = 643.4136 Temp = 298.1380 +PotEng = -3977.8473 E_bond = 0.1585 E_angle = 1.9893 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.4203 +E_coul = 26936.0305 E_long = -31668.4459 Press = -125.1326 +Volume = 11116.3214 +---------------- Step 185000 ----- CPU = 2025.6076 (sec) ---------------- +TotEng = -3303.5669 KinEng = 650.7552 Temp = 301.5399 +PotEng = -3954.3221 E_bond = 0.4152 E_angle = 1.5748 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.3623 +E_coul = 26960.7817 E_long = -31665.4561 Press = 6.1221 +Volume = 11102.5217 +---------------- Step 190000 ----- CPU = 2081.5627 (sec) ---------------- +TotEng = -3360.8678 KinEng = 640.2984 Temp = 296.6945 +PotEng = -4001.1662 E_bond = 0.3345 E_angle = 1.8199 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.6720 +E_coul = 26908.4798 E_long = -31669.4725 Press = 357.1182 +Volume = 10806.9274 +---------------- Step 195000 ----- CPU = 2135.7414 (sec) ---------------- +TotEng = -3329.7702 KinEng = 618.1422 Temp = 286.4280 +PotEng = -3947.9124 E_bond = 0.2600 E_angle = 1.4125 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.2150 +E_coul = 26931.6292 E_long = -31665.4292 Press = 745.3542 +Volume = 10920.4477 adapt lambda = 0.9 q1 = -0.216 q2 = 0.054 ----------------- Step 200000 ----- CPU = 1092.0980 (sec) ---------------- -TotEng = -3308.3725 KinEng = 655.1809 Temp = 303.5906 -PotEng = -3963.5534 E_bond = 2.9662 E_angle = 0.7779 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.0478 -E_coul = 26990.8451 E_long = -31696.1904 Press = 530.2010 -Volume = 10742.0215 ----------------- Step 205000 ----- CPU = 1118.7269 (sec) ---------------- -TotEng = -3290.2338 KinEng = 651.3972 Temp = 301.8374 -PotEng = -3941.6310 E_bond = 3.2779 E_angle = 1.8601 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.4750 -E_coul = 26984.5985 E_long = -31695.8424 Press = 247.1216 -Volume = 11046.3863 ----------------- Step 210000 ----- CPU = 1145.3410 (sec) ---------------- -TotEng = -3274.8066 KinEng = 665.6919 Temp = 308.4611 -PotEng = -3940.4985 E_bond = 1.5035 E_angle = 1.4804 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 816.8780 -E_coul = 26937.2185 E_long = -31697.5790 Press = 1797.7130 -Volume = 10966.4369 ----------------- Step 215000 ----- CPU = 1171.2488 (sec) ---------------- -TotEng = -3297.7561 KinEng = 649.4088 Temp = 300.9160 -PotEng = -3947.1649 E_bond = 3.8342 E_angle = 1.8311 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.5396 -E_coul = 27039.3312 E_long = -31695.7010 Press = -1287.8502 -Volume = 11118.4632 ----------------- Step 220000 ----- CPU = 1196.9475 (sec) ---------------- -TotEng = -3281.2891 KinEng = 666.3034 Temp = 308.7444 -PotEng = -3947.5925 E_bond = 0.5564 E_angle = 2.1993 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.5244 -E_coul = 26966.6190 E_long = -31697.4917 Press = 481.9149 -Volume = 11208.9091 ----------------- Step 225000 ----- CPU = 1224.4074 (sec) ---------------- -TotEng = -3324.9173 KinEng = 653.7480 Temp = 302.9267 -PotEng = -3978.6653 E_bond = 2.4138 E_angle = 1.4318 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.2023 -E_coul = 26908.6045 E_long = -31696.3177 Press = 1120.7573 -Volume = 10916.4467 ----------------- Step 230000 ----- CPU = 1252.3793 (sec) ---------------- -TotEng = -3314.9787 KinEng = 646.6027 Temp = 299.6157 -PotEng = -3961.5814 E_bond = 1.0877 E_angle = 1.7719 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.6840 -E_coul = 27036.2438 E_long = -31697.3689 Press = -980.1720 -Volume = 11031.3351 ----------------- Step 235000 ----- CPU = 1280.3457 (sec) ---------------- -TotEng = -3315.0972 KinEng = 635.6090 Temp = 294.5216 -PotEng = -3950.7062 E_bond = 2.6968 E_angle = 1.6314 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.5683 -E_coul = 27016.9459 E_long = -31696.5486 Press = 88.7956 -Volume = 10738.1042 ----------------- Step 240000 ----- CPU = 1308.1194 (sec) ---------------- -TotEng = -3316.2953 KinEng = 622.8250 Temp = 288.5979 -PotEng = -3939.1203 E_bond = 1.1784 E_angle = 1.7143 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.8697 -E_coul = 27002.8812 E_long = -31695.7639 Press = -199.5235 -Volume = 11184.0075 ----------------- Step 245000 ----- CPU = 1335.6720 (sec) ---------------- -TotEng = -3372.4250 KinEng = 633.2955 Temp = 293.4496 -PotEng = -4005.7205 E_bond = 1.7420 E_angle = 1.5843 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.6639 -E_coul = 26890.7690 E_long = -31694.4797 Press = 690.2714 -Volume = 10775.6159 ----------------- Step 250000 ----- CPU = 1363.3994 (sec) ---------------- -TotEng = -3318.9445 KinEng = 622.0694 Temp = 288.2478 -PotEng = -3941.0139 E_bond = 0.0627 E_angle = 1.2206 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.4479 -E_coul = 27026.6423 E_long = -31697.3874 Press = 338.3653 -Volume = 10850.8673 ----------------- Step 255000 ----- CPU = 1391.2236 (sec) ---------------- -TotEng = -3289.3478 KinEng = 637.7728 Temp = 295.5243 -PotEng = -3927.1207 E_bond = 0.4002 E_angle = 0.5717 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.9822 -E_coul = 27046.1626 E_long = -31698.2374 Press = 474.1028 -Volume = 10726.5636 ----------------- Step 260000 ----- CPU = 1418.6549 (sec) ---------------- -TotEng = -3316.8380 KinEng = 664.8403 Temp = 308.0665 -PotEng = -3981.6784 E_bond = 0.7207 E_angle = 0.5166 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.8551 -E_coul = 26995.8366 E_long = -31697.6073 Press = -942.9008 -Volume = 11170.5250 ----------------- Step 265000 ----- CPU = 1447.2601 (sec) ---------------- -TotEng = -3295.2338 KinEng = 648.0117 Temp = 300.2687 -PotEng = -3943.2455 E_bond = 1.6395 E_angle = 3.5922 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.1491 -E_coul = 26985.2531 E_long = -31696.8794 Press = 365.3371 -Volume = 11099.3339 ----------------- Step 270000 ----- CPU = 1474.8878 (sec) ---------------- -TotEng = -3332.9248 KinEng = 627.8289 Temp = 290.9165 -PotEng = -3960.7537 E_bond = 0.8516 E_angle = 1.6139 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 692.0540 -E_coul = 27040.3732 E_long = -31695.6464 Press = -1244.4029 -Volume = 10952.9587 ----------------- Step 275000 ----- CPU = 1502.5311 (sec) ---------------- -TotEng = -3299.0072 KinEng = 672.7655 Temp = 311.7388 -PotEng = -3971.7727 E_bond = 2.6993 E_angle = 1.8217 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.2411 -E_coul = 26974.1769 E_long = -31700.7117 Press = 246.3867 -Volume = 10951.5376 ----------------- Step 280000 ----- CPU = 1529.7569 (sec) ---------------- -TotEng = -3287.4147 KinEng = 653.9704 Temp = 303.0297 -PotEng = -3941.3851 E_bond = 2.4287 E_angle = 3.4491 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.0350 -E_coul = 27042.7172 E_long = -31699.0151 Press = -1128.8974 -Volume = 11149.6320 ----------------- Step 285000 ----- CPU = 1557.6251 (sec) ---------------- -TotEng = -3314.8550 KinEng = 666.3535 Temp = 308.7677 -PotEng = -3981.2085 E_bond = 1.0301 E_angle = 1.8649 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.5437 -E_coul = 26967.2468 E_long = -31697.8940 Press = -416.2362 -Volume = 11098.4359 ----------------- Step 290000 ----- CPU = 1585.3757 (sec) ---------------- -TotEng = -3304.9040 KinEng = 588.2260 Temp = 272.5658 -PotEng = -3893.1300 E_bond = 1.6090 E_angle = 0.3954 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.4980 -E_coul = 27062.9605 E_long = -31697.5928 Press = 348.2407 -Volume = 11074.2230 ----------------- Step 295000 ----- CPU = 1613.3228 (sec) ---------------- -TotEng = -3377.4388 KinEng = 619.0606 Temp = 286.8536 -PotEng = -3996.4995 E_bond = 1.1556 E_angle = 0.9323 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 809.9898 -E_coul = 26890.0203 E_long = -31698.5975 Press = 637.0729 -Volume = 10990.7460 +---------------- Step 200000 ----- CPU = 2189.7051 (sec) ---------------- +TotEng = -3242.9155 KinEng = 648.7907 Temp = 300.6296 +PotEng = -3891.7062 E_bond = 0.5748 E_angle = 0.8721 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.6283 +E_coul = 27081.1865 E_long = -31668.9679 Press = -628.7188 +Volume = 10985.1023 +---------------- Step 205000 ----- CPU = 2240.1020 (sec) ---------------- +TotEng = -3268.8985 KinEng = 623.4008 Temp = 288.8647 +PotEng = -3892.2993 E_bond = 0.2744 E_angle = 1.8840 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.7305 +E_coul = 27027.0305 E_long = -31669.2188 Press = 683.3985 +Volume = 10918.6674 +---------------- Step 210000 ----- CPU = 2290.1771 (sec) ---------------- +TotEng = -3357.8135 KinEng = 650.1500 Temp = 301.2594 +PotEng = -4007.9634 E_bond = 0.5337 E_angle = 0.5313 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.0418 +E_coul = 26891.5531 E_long = -31666.6234 Press = -173.0635 +Volume = 11136.9420 +---------------- Step 215000 ----- CPU = 2341.9620 (sec) ---------------- +TotEng = -3277.8135 KinEng = 652.2864 Temp = 302.2494 +PotEng = -3930.1000 E_bond = 0.2144 E_angle = 1.1704 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.2743 +E_coul = 27031.4561 E_long = -31666.2152 Press = -783.7720 +Volume = 11080.1234 +---------------- Step 220000 ----- CPU = 2394.1390 (sec) ---------------- +TotEng = -3258.6810 KinEng = 650.3197 Temp = 301.3381 +PotEng = -3909.0007 E_bond = 0.8447 E_angle = 0.8568 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.5912 +E_coul = 27017.5288 E_long = -31664.8221 Press = 10.4350 +Volume = 11072.5036 +---------------- Step 225000 ----- CPU = 2449.7275 (sec) ---------------- +TotEng = -3352.5051 KinEng = 632.2203 Temp = 292.9514 +PotEng = -3984.7254 E_bond = 1.4952 E_angle = 1.4931 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.4849 +E_coul = 26937.8603 E_long = -31666.0590 Press = -131.4237 +Volume = 10971.6985 +---------------- Step 230000 ----- CPU = 2504.8543 (sec) ---------------- +TotEng = -3344.0398 KinEng = 644.2435 Temp = 298.5226 +PotEng = -3988.2833 E_bond = 0.6013 E_angle = 0.6982 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.7592 +E_coul = 26931.4996 E_long = -31669.8416 Press = -249.9668 +Volume = 11082.7434 +---------------- Step 235000 ----- CPU = 2559.8009 (sec) ---------------- +TotEng = -3313.1917 KinEng = 666.3282 Temp = 308.7559 +PotEng = -3979.5198 E_bond = 0.2061 E_angle = 1.4350 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.2036 +E_coul = 26964.7622 E_long = -31668.1267 Press = -567.8442 +Volume = 11008.3335 +---------------- Step 240000 ----- CPU = 2614.5414 (sec) ---------------- +TotEng = -3296.9349 KinEng = 644.3328 Temp = 298.5640 +PotEng = -3941.2677 E_bond = 0.2896 E_angle = 1.7019 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.5158 +E_coul = 27005.7868 E_long = -31666.5618 Press = -480.1116 +Volume = 11159.0381 +---------------- Step 245000 ----- CPU = 2670.0786 (sec) ---------------- +TotEng = -3242.0932 KinEng = 647.8857 Temp = 300.2102 +PotEng = -3889.9789 E_bond = 1.7715 E_angle = 1.0061 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.6079 +E_coul = 27057.1342 E_long = -31666.4986 Press = 94.3884 +Volume = 11081.2836 +---------------- Step 250000 ----- CPU = 2727.0166 (sec) ---------------- +TotEng = -3257.8677 KinEng = 664.9930 Temp = 308.1372 +PotEng = -3922.8607 E_bond = 1.1802 E_angle = 0.5243 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.7770 +E_coul = 26954.2681 E_long = -31666.6102 Press = 1458.6951 +Volume = 10871.9408 +---------------- Step 255000 ----- CPU = 2783.5780 (sec) ---------------- +TotEng = -3294.3954 KinEng = 629.9877 Temp = 291.9169 +PotEng = -3924.3830 E_bond = 0.5922 E_angle = 1.0125 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.7035 +E_coul = 27031.1626 E_long = -31663.8538 Press = -506.2190 +Volume = 11092.1662 +---------------- Step 260000 ----- CPU = 2839.5203 (sec) ---------------- +TotEng = -3263.8464 KinEng = 687.5157 Temp = 318.5736 +PotEng = -3951.3622 E_bond = 0.9475 E_angle = 1.0739 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.7915 +E_coul = 26958.6661 E_long = -31664.8412 Press = 5.4195 +Volume = 11260.1574 +---------------- Step 265000 ----- CPU = 2894.6401 (sec) ---------------- +TotEng = -3313.9831 KinEng = 668.5370 Temp = 309.7794 +PotEng = -3982.5202 E_bond = 0.4702 E_angle = 1.4305 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.7670 +E_coul = 26912.0974 E_long = -31667.2853 Press = 235.2419 +Volume = 11081.1685 +---------------- Step 270000 ----- CPU = 2950.6917 (sec) ---------------- +TotEng = -3361.7956 KinEng = 612.5257 Temp = 283.8255 +PotEng = -3974.3213 E_bond = 0.6447 E_angle = 0.8808 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.1675 +E_coul = 26941.9580 E_long = -31666.9723 Press = 225.5484 +Volume = 10819.6100 +---------------- Step 275000 ----- CPU = 3005.0032 (sec) ---------------- +TotEng = -3235.9166 KinEng = 674.5175 Temp = 312.5506 +PotEng = -3910.4341 E_bond = 0.6148 E_angle = 2.4868 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.0128 +E_coul = 27029.6593 E_long = -31661.2078 Press = -11.6046 +Volume = 11075.1903 +---------------- Step 280000 ----- CPU = 3059.4066 (sec) ---------------- +TotEng = -3309.1743 KinEng = 639.6309 Temp = 296.3852 +PotEng = -3948.8052 E_bond = 0.7537 E_angle = 2.0382 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.9856 +E_coul = 26941.7689 E_long = -31666.3516 Press = 729.7464 +Volume = 10868.2205 +---------------- Step 285000 ----- CPU = 3114.6345 (sec) ---------------- +TotEng = -3345.2183 KinEng = 652.7967 Temp = 302.4859 +PotEng = -3998.0151 E_bond = 0.9151 E_angle = 1.0907 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.6830 +E_coul = 26930.6823 E_long = -31665.3862 Press = -768.0709 +Volume = 11135.0905 +---------------- Step 290000 ----- CPU = 3170.1418 (sec) ---------------- +TotEng = -3369.7247 KinEng = 646.2058 Temp = 299.4318 +PotEng = -4015.9305 E_bond = 0.7896 E_angle = 1.2234 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.9566 +E_coul = 26875.5124 E_long = -31665.4125 Press = 164.5855 +Volume = 10969.4532 +---------------- Step 295000 ----- CPU = 3224.6381 (sec) ---------------- +TotEng = -3326.5567 KinEng = 592.8117 Temp = 274.6906 +PotEng = -3919.3684 E_bond = 0.6725 E_angle = 1.2448 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 686.6326 +E_coul = 27058.8533 E_long = -31666.7715 Press = -1093.1540 +Volume = 11263.6016 adapt lambda = 0.85 q1 = -0.204 q2 = 0.051 ----------------- Step 300000 ----- CPU = 1641.3221 (sec) ---------------- -TotEng = -3335.5630 KinEng = 623.3500 Temp = 288.8412 -PotEng = -3958.9130 E_bond = 2.5370 E_angle = 1.0801 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.1944 -E_coul = 26970.2152 E_long = -31698.9396 Press = 353.2191 -Volume = 10896.7086 ----------------- Step 305000 ----- CPU = 1667.0864 (sec) ---------------- -TotEng = -3335.2479 KinEng = 644.4758 Temp = 298.6302 -PotEng = -3979.7237 E_bond = 1.0754 E_angle = 0.3357 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.9882 -E_coul = 26934.2341 E_long = -31696.3571 Press = 581.8700 -Volume = 10874.2820 ----------------- Step 310000 ----- CPU = 1693.0801 (sec) ---------------- -TotEng = -3274.4509 KinEng = 668.8767 Temp = 309.9368 -PotEng = -3943.3275 E_bond = 1.4554 E_angle = 2.0717 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 675.5319 -E_coul = 27074.3536 E_long = -31696.7402 Press = -993.1522 -Volume = 11069.2504 ----------------- Step 315000 ----- CPU = 1719.2711 (sec) ---------------- -TotEng = -3282.3011 KinEng = 648.0074 Temp = 300.2667 -PotEng = -3930.3085 E_bond = 1.4808 E_angle = 2.6866 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.8813 -E_coul = 27010.6070 E_long = -31698.9642 Press = 844.8426 -Volume = 10879.9136 ----------------- Step 320000 ----- CPU = 1745.8371 (sec) ---------------- -TotEng = -3328.5856 KinEng = 672.2927 Temp = 311.5197 -PotEng = -4000.8783 E_bond = 1.4608 E_angle = 2.1121 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.2675 -E_coul = 26936.9827 E_long = -31693.7014 Press = -562.4701 -Volume = 11128.4865 ----------------- Step 325000 ----- CPU = 1773.3592 (sec) ---------------- -TotEng = -3371.5452 KinEng = 616.6547 Temp = 285.7388 -PotEng = -3988.1999 E_bond = 0.7365 E_angle = 2.0089 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.7169 -E_coul = 26922.7059 E_long = -31698.3681 Press = 916.7112 -Volume = 10774.3341 ----------------- Step 330000 ----- CPU = 1800.9166 (sec) ---------------- -TotEng = -3283.9639 KinEng = 650.8843 Temp = 301.5997 -PotEng = -3934.8482 E_bond = 1.5393 E_angle = 1.4084 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.6238 -E_coul = 27071.6480 E_long = -31699.0677 Press = -500.7883 -Volume = 10851.8453 ----------------- Step 335000 ----- CPU = 1828.5675 (sec) ---------------- -TotEng = -3281.9840 KinEng = 673.1472 Temp = 311.9157 -PotEng = -3955.1313 E_bond = 2.2844 E_angle = 1.4005 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.1157 -E_coul = 26964.7785 E_long = -31698.7103 Press = 730.0574 -Volume = 10823.1911 ----------------- Step 340000 ----- CPU = 1856.5233 (sec) ---------------- -TotEng = -3294.6590 KinEng = 644.8099 Temp = 298.7850 -PotEng = -3939.4689 E_bond = 0.5630 E_angle = 1.4969 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.8729 -E_coul = 26998.5115 E_long = -31694.9132 Press = 486.6661 -Volume = 11010.5061 ----------------- Step 345000 ----- CPU = 1884.1689 (sec) ---------------- -TotEng = -3304.0275 KinEng = 609.4652 Temp = 282.4074 -PotEng = -3913.4927 E_bond = 2.2801 E_angle = 0.3897 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.2526 -E_coul = 27069.8355 E_long = -31698.2507 Press = -593.1289 -Volume = 11092.0883 ----------------- Step 350000 ----- CPU = 1911.3253 (sec) ---------------- -TotEng = -3284.3654 KinEng = 646.3709 Temp = 299.5084 -PotEng = -3930.7363 E_bond = 1.6553 E_angle = 1.6133 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.9724 -E_coul = 27005.9947 E_long = -31697.9720 Press = 439.1068 -Volume = 10915.7316 ----------------- Step 355000 ----- CPU = 1938.6942 (sec) ---------------- -TotEng = -3322.7683 KinEng = 624.1406 Temp = 289.2075 -PotEng = -3946.9089 E_bond = 3.0633 E_angle = 0.8669 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.5826 -E_coul = 26968.5360 E_long = -31697.9578 Press = 452.0375 -Volume = 11116.2913 ----------------- Step 360000 ----- CPU = 1966.3241 (sec) ---------------- -TotEng = -3304.1821 KinEng = 659.1480 Temp = 305.4288 -PotEng = -3963.3300 E_bond = 0.6225 E_angle = 1.3113 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.8028 -E_coul = 27030.5659 E_long = -31696.6325 Press = -1011.8469 -Volume = 11094.6492 ----------------- Step 365000 ----- CPU = 1994.1383 (sec) ---------------- -TotEng = -3303.3692 KinEng = 649.1523 Temp = 300.7971 -PotEng = -3952.5214 E_bond = 0.6836 E_angle = 0.7706 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 665.9752 -E_coul = 27077.0588 E_long = -31697.0096 Press = -1653.0673 -Volume = 11164.3089 ----------------- Step 370000 ----- CPU = 2021.8186 (sec) ---------------- -TotEng = -3275.1464 KinEng = 673.1894 Temp = 311.9352 -PotEng = -3948.3358 E_bond = 1.3973 E_angle = 0.7236 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.5040 -E_coul = 26947.7092 E_long = -31695.6699 Press = 1588.8226 -Volume = 10726.1718 ----------------- Step 375000 ----- CPU = 2049.5417 (sec) ---------------- -TotEng = -3348.4805 KinEng = 642.9367 Temp = 297.9170 -PotEng = -3991.4172 E_bond = 1.1593 E_angle = 0.6505 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 821.0783 -E_coul = 26885.8681 E_long = -31700.1733 Press = 1195.6162 -Volume = 10939.3479 ----------------- Step 380000 ----- CPU = 2076.8518 (sec) ---------------- -TotEng = -3324.7249 KinEng = 615.8237 Temp = 285.3537 -PotEng = -3940.5486 E_bond = 1.7965 E_angle = 1.4612 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.4473 -E_coul = 27012.7597 E_long = -31697.0132 Press = 214.2558 -Volume = 10965.9618 ----------------- Step 385000 ----- CPU = 2104.0451 (sec) ---------------- -TotEng = -3286.6743 KinEng = 665.4444 Temp = 308.3464 -PotEng = -3952.1187 E_bond = 0.1468 E_angle = 0.9365 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.7630 -E_coul = 27027.6265 E_long = -31698.5915 Press = -218.7235 -Volume = 10835.3564 ----------------- Step 390000 ----- CPU = 2132.1608 (sec) ---------------- -TotEng = -3362.1223 KinEng = 627.3661 Temp = 290.7021 -PotEng = -3989.4885 E_bond = 2.0702 E_angle = 1.6408 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.8840 -E_coul = 26977.0500 E_long = -31698.1334 Press = -452.6145 -Volume = 10841.7835 ----------------- Step 395000 ----- CPU = 2159.7444 (sec) ---------------- -TotEng = -3288.1423 KinEng = 619.8162 Temp = 287.2037 -PotEng = -3907.9585 E_bond = 2.9513 E_angle = 1.6961 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.9020 -E_coul = 27071.3756 E_long = -31692.8835 Press = -276.9063 -Volume = 10876.5522 +---------------- Step 300000 ----- CPU = 3279.0451 (sec) ---------------- +TotEng = -3311.9404 KinEng = 635.9700 Temp = 294.6889 +PotEng = -3947.9103 E_bond = 1.0250 E_angle = 2.7876 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.0964 +E_coul = 26978.1632 E_long = -31664.9826 Press = -124.4636 +Volume = 10977.6414 +---------------- Step 305000 ----- CPU = 3330.4259 (sec) ---------------- +TotEng = -3297.0243 KinEng = 662.5603 Temp = 307.0100 +PotEng = -3959.5846 E_bond = 0.0465 E_angle = 2.6438 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.4372 +E_coul = 26918.8730 E_long = -31667.5851 Press = 700.4153 +Volume = 11145.0912 +---------------- Step 310000 ----- CPU = 3380.4013 (sec) ---------------- +TotEng = -3377.9762 KinEng = 619.1751 Temp = 286.9066 +PotEng = -3997.1513 E_bond = 0.4824 E_angle = 2.1661 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.1327 +E_coul = 26928.5990 E_long = -31666.5315 Press = -526.0275 +Volume = 10979.5030 +---------------- Step 315000 ----- CPU = 3432.1943 (sec) ---------------- +TotEng = -3333.1127 KinEng = 655.7097 Temp = 303.8356 +PotEng = -3988.8224 E_bond = 0.3932 E_angle = 1.5410 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.7757 +E_coul = 26951.2308 E_long = -31666.7631 Press = -133.8123 +Volume = 10746.9844 +---------------- Step 320000 ----- CPU = 3484.3880 (sec) ---------------- +TotEng = -3299.4780 KinEng = 659.9422 Temp = 305.7968 +PotEng = -3959.4201 E_bond = 0.4442 E_angle = 2.2478 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.7156 +E_coul = 26963.2501 E_long = -31666.0779 Press = 70.1378 +Volume = 10869.9332 +---------------- Step 325000 ----- CPU = 3539.7211 (sec) ---------------- +TotEng = -3225.1913 KinEng = 666.4041 Temp = 308.7911 +PotEng = -3891.5954 E_bond = 4.1155 E_angle = 1.6453 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.9672 +E_coul = 27013.2292 E_long = -31662.5526 Press = 525.6162 +Volume = 11319.9930 +---------------- Step 330000 ----- CPU = 3594.5656 (sec) ---------------- +TotEng = -3296.2514 KinEng = 648.1589 Temp = 300.3368 +PotEng = -3944.4103 E_bond = 0.4323 E_angle = 1.4917 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.8845 +E_coul = 26941.6726 E_long = -31666.8913 Press = 569.2253 +Volume = 11181.6489 +---------------- Step 335000 ----- CPU = 3650.3737 (sec) ---------------- +TotEng = -3357.5736 KinEng = 611.6395 Temp = 283.4149 +PotEng = -3969.2131 E_bond = 0.8284 E_angle = 1.5776 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.5031 +E_coul = 26972.1062 E_long = -31668.2283 Press = -705.2135 +Volume = 11017.6021 +---------------- Step 340000 ----- CPU = 3705.1830 (sec) ---------------- +TotEng = -3318.8720 KinEng = 654.4528 Temp = 303.2532 +PotEng = -3973.3248 E_bond = 0.9978 E_angle = 3.0616 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 810.2453 +E_coul = 26877.8261 E_long = -31665.4556 Press = 1151.6538 +Volume = 10965.4603 +---------------- Step 345000 ----- CPU = 3759.7900 (sec) ---------------- +TotEng = -3306.5341 KinEng = 656.9941 Temp = 304.4308 +PotEng = -3963.5282 E_bond = 0.7370 E_angle = 0.5374 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.5988 +E_coul = 26974.6555 E_long = -31668.0570 Press = 62.7932 +Volume = 10941.2987 +---------------- Step 350000 ----- CPU = 3815.9169 (sec) ---------------- +TotEng = -3242.0745 KinEng = 670.6735 Temp = 310.7694 +PotEng = -3912.7481 E_bond = 0.6554 E_angle = 1.1886 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.6668 +E_coul = 27048.8309 E_long = -31666.0898 Press = -85.6917 +Volume = 10929.3189 +---------------- Step 355000 ----- CPU = 3871.6877 (sec) ---------------- +TotEng = -3269.9191 KinEng = 646.2347 Temp = 299.4452 +PotEng = -3916.1538 E_bond = 1.0458 E_angle = 1.1933 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.7785 +E_coul = 27002.0020 E_long = -31668.1733 Press = 174.0338 +Volume = 11134.6169 +---------------- Step 360000 ----- CPU = 3926.5439 (sec) ---------------- +TotEng = -3304.2228 KinEng = 614.7542 Temp = 284.8582 +PotEng = -3918.9770 E_bond = 1.8163 E_angle = 0.8143 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.0317 +E_coul = 26976.4230 E_long = -31669.0623 Press = 568.9011 +Volume = 11084.6235 +---------------- Step 365000 ----- CPU = 3982.5312 (sec) ---------------- +TotEng = -3268.8058 KinEng = 672.1944 Temp = 311.4741 +PotEng = -3941.0002 E_bond = 0.8903 E_angle = 2.1161 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.6064 +E_coul = 27011.6685 E_long = -31662.2815 Press = -1043.3859 +Volume = 11190.2785 +---------------- Step 370000 ----- CPU = 4038.6133 (sec) ---------------- +TotEng = -3335.2048 KinEng = 622.6982 Temp = 288.5392 +PotEng = -3957.9030 E_bond = 1.4499 E_angle = 1.6241 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.4923 +E_coul = 26940.7263 E_long = -31667.1956 Press = 639.4420 +Volume = 11018.1173 +---------------- Step 375000 ----- CPU = 4094.8092 (sec) ---------------- +TotEng = -3299.7190 KinEng = 652.7558 Temp = 302.4669 +PotEng = -3952.4748 E_bond = 1.7722 E_angle = 2.2402 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.7898 +E_coul = 26973.7718 E_long = -31667.0488 Press = 190.6581 +Volume = 10831.9803 +---------------- Step 380000 ----- CPU = 4150.0022 (sec) ---------------- +TotEng = -3311.0831 KinEng = 651.0803 Temp = 301.6905 +PotEng = -3962.1634 E_bond = 2.2209 E_angle = 1.1954 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 686.9475 +E_coul = 27010.4451 E_long = -31662.9723 Press = -1419.6007 +Volume = 11087.9134 +---------------- Step 385000 ----- CPU = 4206.4699 (sec) ---------------- +TotEng = -3410.2187 KinEng = 579.1981 Temp = 268.3825 +PotEng = -3989.4168 E_bond = 3.9347 E_angle = 0.8895 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.3433 +E_coul = 26956.4533 E_long = -31668.0376 Press = -612.0198 +Volume = 10639.0176 +---------------- Step 390000 ----- CPU = 4261.7795 (sec) ---------------- +TotEng = -3312.5874 KinEng = 632.7135 Temp = 293.1799 +PotEng = -3945.3009 E_bond = 2.5283 E_angle = 0.6773 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.8020 +E_coul = 26988.5273 E_long = -31664.8359 Press = -381.5326 +Volume = 11166.7804 +---------------- Step 395000 ----- CPU = 4317.7022 (sec) ---------------- +TotEng = -3334.8344 KinEng = 641.1754 Temp = 297.1009 +PotEng = -3976.0098 E_bond = 1.0671 E_angle = 0.9197 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.6646 +E_coul = 26935.2054 E_long = -31666.8665 Press = 94.4417 +Volume = 10924.6540 adapt lambda = 0.8 q1 = -0.192 q2 = 0.048 ----------------- Step 400000 ----- CPU = 2187.4664 (sec) ---------------- -TotEng = -3288.8421 KinEng = 632.7953 Temp = 293.2178 -PotEng = -3921.6374 E_bond = 1.7678 E_angle = 2.7074 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.5132 -E_coul = 27028.0300 E_long = -31697.6557 Press = 566.5763 -Volume = 10873.5848 ----------------- Step 405000 ----- CPU = 2213.0981 (sec) ---------------- -TotEng = -3251.0161 KinEng = 663.4546 Temp = 307.4244 -PotEng = -3914.4707 E_bond = 1.6869 E_angle = 2.1999 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.2045 -E_coul = 27005.8372 E_long = -31697.3993 Press = 635.4603 -Volume = 10986.3694 ----------------- Step 410000 ----- CPU = 2239.5409 (sec) ---------------- -TotEng = -3299.8486 KinEng = 634.6854 Temp = 294.0936 -PotEng = -3934.5340 E_bond = 2.4525 E_angle = 1.0293 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.2833 -E_coul = 27000.8712 E_long = -31698.1703 Press = 462.9912 -Volume = 10874.0688 ----------------- Step 415000 ----- CPU = 2266.4735 (sec) ---------------- -TotEng = -3385.5010 KinEng = 653.8951 Temp = 302.9948 -PotEng = -4039.3961 E_bond = 2.1111 E_angle = 1.3809 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.5820 -E_coul = 26870.4688 E_long = -31697.9389 Press = 530.5427 -Volume = 10790.1018 ----------------- Step 420000 ----- CPU = 2292.4613 (sec) ---------------- -TotEng = -3287.3268 KinEng = 591.5921 Temp = 274.1255 -PotEng = -3878.9188 E_bond = 1.2701 E_angle = 2.8750 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 692.1782 -E_coul = 27115.4926 E_long = -31690.7348 Press = -653.4904 -Volume = 10966.6271 ----------------- Step 425000 ----- CPU = 2319.9421 (sec) ---------------- -TotEng = -3339.9478 KinEng = 655.6429 Temp = 303.8047 -PotEng = -3995.5907 E_bond = 2.9021 E_angle = 2.1322 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 818.2983 -E_coul = 26878.2527 E_long = -31697.1760 Press = 1134.5401 -Volume = 11059.9857 ----------------- Step 430000 ----- CPU = 2347.6645 (sec) ---------------- -TotEng = -3280.1576 KinEng = 653.2809 Temp = 302.7102 -PotEng = -3933.4385 E_bond = 1.9781 E_angle = 1.8445 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 811.2222 -E_coul = 26948.1454 E_long = -31696.6287 Press = 1223.9840 -Volume = 11160.5219 ----------------- Step 435000 ----- CPU = 2374.8937 (sec) ---------------- -TotEng = -3360.3202 KinEng = 599.4857 Temp = 277.7832 -PotEng = -3959.8059 E_bond = 0.8094 E_angle = 0.7501 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.0734 -E_coul = 26936.3469 E_long = -31693.7857 Press = 1115.2620 -Volume = 10840.2420 ----------------- Step 440000 ----- CPU = 2402.4151 (sec) ---------------- -TotEng = -3339.8824 KinEng = 624.4787 Temp = 289.3642 -PotEng = -3964.3611 E_bond = 2.2138 E_angle = 1.8570 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.9374 -E_coul = 26995.4497 E_long = -31699.8190 Press = -249.7501 -Volume = 10831.4719 ----------------- Step 445000 ----- CPU = 2429.6588 (sec) ---------------- -TotEng = -3312.5098 KinEng = 644.1144 Temp = 298.4628 -PotEng = -3956.6243 E_bond = 0.4716 E_angle = 2.3755 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.5031 -E_coul = 26954.6908 E_long = -31697.6652 Press = 565.7730 -Volume = 11231.9263 ----------------- Step 450000 ----- CPU = 2456.8247 (sec) ---------------- -TotEng = -3334.9652 KinEng = 624.1447 Temp = 289.2094 -PotEng = -3959.1099 E_bond = 4.0196 E_angle = 1.7933 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.3827 -E_coul = 26940.4714 E_long = -31696.7769 Press = 834.1987 -Volume = 11002.1462 ----------------- Step 455000 ----- CPU = 2483.8325 (sec) ---------------- -TotEng = -3307.1391 KinEng = 638.3820 Temp = 295.8065 -PotEng = -3945.5211 E_bond = 1.3259 E_angle = 1.8303 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.2376 -E_coul = 27040.4847 E_long = -31697.3996 Press = -621.8113 -Volume = 10957.5703 ----------------- Step 460000 ----- CPU = 2511.5492 (sec) ---------------- -TotEng = -3286.9814 KinEng = 649.1864 Temp = 300.8130 -PotEng = -3936.1678 E_bond = 1.6831 E_angle = 1.4027 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.3033 -E_coul = 27016.6044 E_long = -31696.1613 Press = 112.2963 -Volume = 10976.9943 ----------------- Step 465000 ----- CPU = 2538.9473 (sec) ---------------- -TotEng = -3284.1320 KinEng = 662.4011 Temp = 306.9363 -PotEng = -3946.5331 E_bond = 1.0517 E_angle = 2.7278 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.2130 -E_coul = 27016.3751 E_long = -31695.9007 Press = -196.9667 -Volume = 11067.8516 ----------------- Step 470000 ----- CPU = 2565.9506 (sec) ---------------- -TotEng = -3275.9539 KinEng = 663.6593 Temp = 307.5192 -PotEng = -3939.6132 E_bond = 0.7505 E_angle = 1.2651 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.8711 -E_coul = 27019.3372 E_long = -31694.8372 Press = 35.5611 -Volume = 11125.3944 ----------------- Step 475000 ----- CPU = 2592.8315 (sec) ---------------- -TotEng = -3315.6494 KinEng = 643.2144 Temp = 298.0457 -PotEng = -3958.8638 E_bond = 1.0031 E_angle = 2.8693 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.6842 -E_coul = 26959.6353 E_long = -31695.0557 Press = 265.0052 -Volume = 11170.0289 ----------------- Step 480000 ----- CPU = 2619.9365 (sec) ---------------- -TotEng = -3300.2088 KinEng = 631.9884 Temp = 292.8439 -PotEng = -3932.1972 E_bond = 1.5638 E_angle = 1.6215 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.2481 -E_coul = 27024.9747 E_long = -31697.6052 Press = 98.0408 -Volume = 10985.3784 ----------------- Step 485000 ----- CPU = 2648.0096 (sec) ---------------- -TotEng = -3293.9062 KinEng = 631.8748 Temp = 292.7913 -PotEng = -3925.7810 E_bond = 0.7339 E_angle = 1.9200 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.1497 -E_coul = 27011.6106 E_long = -31695.1951 Press = 556.8139 -Volume = 10986.7206 ----------------- Step 490000 ----- CPU = 2675.3482 (sec) ---------------- -TotEng = -3304.3176 KinEng = 615.3633 Temp = 285.1404 -PotEng = -3919.6810 E_bond = 1.0880 E_angle = 2.1637 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 674.3809 -E_coul = 27098.8812 E_long = -31696.1947 Press = -1081.0526 -Volume = 11000.2332 ----------------- Step 495000 ----- CPU = 2702.7772 (sec) ---------------- -TotEng = -3266.9552 KinEng = 661.7746 Temp = 306.6460 -PotEng = -3928.7298 E_bond = 0.3767 E_angle = 0.9780 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 643.3273 -E_coul = 27123.2672 E_long = -31696.6790 Press = -1257.9064 -Volume = 10841.1346 +---------------- Step 400000 ----- CPU = 4373.7389 (sec) ---------------- +TotEng = -3238.6581 KinEng = 673.5246 Temp = 312.0905 +PotEng = -3912.1827 E_bond = 2.7899 E_angle = 1.2900 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.1250 +E_coul = 27057.5651 E_long = -31666.9527 Press = -656.5921 +Volume = 11158.9136 +---------------- Step 405000 ----- CPU = 4425.0371 (sec) ---------------- +TotEng = -3247.4051 KinEng = 685.7988 Temp = 317.7780 +PotEng = -3933.2038 E_bond = 1.1098 E_angle = 0.4031 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.4109 +E_coul = 27019.0821 E_long = -31666.2097 Press = -184.9011 +Volume = 11026.6260 +---------------- Step 410000 ----- CPU = 4477.0017 (sec) ---------------- +TotEng = -3306.5912 KinEng = 644.3895 Temp = 298.5902 +PotEng = -3950.9807 E_bond = 3.9852 E_angle = 1.4771 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 819.7305 +E_coul = 26889.5240 E_long = -31665.6975 Press = 1849.3274 +Volume = 10788.7809 +---------------- Step 415000 ----- CPU = 4528.4110 (sec) ---------------- +TotEng = -3279.3923 KinEng = 635.2518 Temp = 294.3561 +PotEng = -3914.6442 E_bond = 2.4275 E_angle = 1.9968 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.2668 +E_coul = 27007.6229 E_long = -31664.9582 Press = -220.6380 +Volume = 11353.6689 +---------------- Step 420000 ----- CPU = 4579.1097 (sec) ---------------- +TotEng = -3308.0565 KinEng = 644.2791 Temp = 298.5391 +PotEng = -3952.3357 E_bond = 0.6445 E_angle = 3.9890 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.0556 +E_coul = 26950.6747 E_long = -31665.6994 Press = 714.7563 +Volume = 10720.5758 +---------------- Step 425000 ----- CPU = 4634.5807 (sec) ---------------- +TotEng = -3270.5926 KinEng = 641.4313 Temp = 297.2195 +PotEng = -3912.0239 E_bond = 3.4049 E_angle = 3.2546 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.9168 +E_coul = 27050.8541 E_long = -31667.4544 Press = -398.2223 +Volume = 10920.7900 +---------------- Step 430000 ----- CPU = 4689.8909 (sec) ---------------- +TotEng = -3302.1334 KinEng = 667.1868 Temp = 309.1538 +PotEng = -3969.3202 E_bond = 0.2741 E_angle = 1.4299 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.9322 +E_coul = 26967.9326 E_long = -31667.8889 Press = -304.8656 +Volume = 11036.9056 +---------------- Step 435000 ----- CPU = 4746.3232 (sec) ---------------- +TotEng = -3326.1002 KinEng = 643.8293 Temp = 298.3306 +PotEng = -3969.9295 E_bond = 2.7265 E_angle = 3.7387 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.9342 +E_coul = 26943.8925 E_long = -31667.2213 Press = 294.4594 +Volume = 10815.8054 +---------------- Step 440000 ----- CPU = 4802.5113 (sec) ---------------- +TotEng = -3329.6996 KinEng = 640.5833 Temp = 296.8265 +PotEng = -3970.2829 E_bond = 1.1200 E_angle = 1.2129 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 803.5801 +E_coul = 26890.9997 E_long = -31667.1956 Press = 973.4490 +Volume = 11015.4334 +---------------- Step 445000 ----- CPU = 4857.6116 (sec) ---------------- +TotEng = -3331.6895 KinEng = 658.2833 Temp = 305.0282 +PotEng = -3989.9728 E_bond = 2.2518 E_angle = 2.3666 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.8192 +E_coul = 26909.3049 E_long = -31665.7153 Press = 141.8378 +Volume = 10935.5506 +---------------- Step 450000 ----- CPU = 4912.8888 (sec) ---------------- +TotEng = -3331.6743 KinEng = 630.4501 Temp = 292.1312 +PotEng = -3962.1244 E_bond = 1.7273 E_angle = 2.3680 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.0327 +E_coul = 26944.8346 E_long = -31664.0870 Press = 125.6148 +Volume = 10897.5988 +---------------- Step 455000 ----- CPU = 4967.6120 (sec) ---------------- +TotEng = -3329.5597 KinEng = 649.7349 Temp = 301.0671 +PotEng = -3979.2946 E_bond = 2.0772 E_angle = 1.7278 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.0854 +E_coul = 26947.9103 E_long = -31665.0954 Press = -414.3524 +Volume = 10995.8600 +---------------- Step 460000 ----- CPU = 5023.0846 (sec) ---------------- +TotEng = -3379.6204 KinEng = 619.1567 Temp = 286.8981 +PotEng = -3998.7771 E_bond = 1.4201 E_angle = 2.1667 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.6072 +E_coul = 26914.0580 E_long = -31665.0291 Press = -252.4319 +Volume = 10872.4329 +---------------- Step 465000 ----- CPU = 5078.5050 (sec) ---------------- +TotEng = -3301.1408 KinEng = 643.6139 Temp = 298.2308 +PotEng = -3944.7547 E_bond = 1.2768 E_angle = 2.6212 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.9152 +E_coul = 26988.7890 E_long = -31666.3570 Press = -162.1364 +Volume = 11003.9643 +---------------- Step 470000 ----- CPU = 5133.1449 (sec) ---------------- +TotEng = -3294.9279 KinEng = 643.7383 Temp = 298.2885 +PotEng = -3938.6662 E_bond = 2.2761 E_angle = 2.8392 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.7908 +E_coul = 26989.8398 E_long = -31664.4121 Press = -428.5520 +Volume = 10980.2391 +---------------- Step 475000 ----- CPU = 5187.7426 (sec) ---------------- +TotEng = -3308.4577 KinEng = 685.8159 Temp = 317.7859 +PotEng = -3994.2736 E_bond = 1.9560 E_angle = 0.9429 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.7780 +E_coul = 26894.7893 E_long = -31664.7398 Press = 146.4570 +Volume = 10962.3981 +---------------- Step 480000 ----- CPU = 5243.1179 (sec) ---------------- +TotEng = -3274.6729 KinEng = 616.4525 Temp = 285.6451 +PotEng = -3891.1254 E_bond = 1.7482 E_angle = 1.7069 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 681.0573 +E_coul = 27089.7416 E_long = -31665.3793 Press = -691.9540 +Volume = 11091.3491 +---------------- Step 485000 ----- CPU = 5298.5418 (sec) ---------------- +TotEng = -3370.3470 KinEng = 644.9884 Temp = 298.8678 +PotEng = -4015.3354 E_bond = 0.7480 E_angle = 2.7842 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.1976 +E_coul = 26913.5489 E_long = -31668.6141 Press = -710.0505 +Volume = 10931.0493 +---------------- Step 490000 ----- CPU = 5353.1757 (sec) ---------------- +TotEng = -3326.1893 KinEng = 641.8742 Temp = 297.4247 +PotEng = -3968.0635 E_bond = 1.7690 E_angle = 1.0967 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.9522 +E_coul = 26912.1594 E_long = -31668.0406 Press = 467.1757 +Volume = 11059.3317 +---------------- Step 495000 ----- CPU = 5408.2243 (sec) ---------------- +TotEng = -3323.9051 KinEng = 633.1894 Temp = 293.4004 +PotEng = -3957.0945 E_bond = 1.4692 E_angle = 2.3043 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.7558 +E_coul = 26932.4150 E_long = -31665.0388 Press = 156.0522 +Volume = 11051.0015 adapt lambda = 0.75 q1 = -0.18 q2 = 0.045 ----------------- Step 500000 ----- CPU = 2729.9451 (sec) ---------------- -TotEng = -3319.7016 KinEng = 662.2073 Temp = 306.8465 -PotEng = -3981.9089 E_bond = 0.5507 E_angle = 1.9305 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.4053 -E_coul = 26944.6490 E_long = -31696.4444 Press = 207.0579 -Volume = 10946.0005 ----------------- Step 505000 ----- CPU = 2755.8403 (sec) ---------------- -TotEng = -3260.3033 KinEng = 679.6695 Temp = 314.9379 -PotEng = -3939.9728 E_bond = 2.4868 E_angle = 0.5106 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.1612 -E_coul = 27002.9942 E_long = -31696.1255 Press = 501.5179 -Volume = 10785.1439 ----------------- Step 510000 ----- CPU = 2782.1052 (sec) ---------------- -TotEng = -3287.2293 KinEng = 660.7313 Temp = 306.1625 -PotEng = -3947.9606 E_bond = 0.9769 E_angle = 1.3043 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.9271 -E_coul = 27015.5195 E_long = -31697.6884 Press = 324.7076 -Volume = 10696.6079 ----------------- Step 515000 ----- CPU = 2808.2906 (sec) ---------------- -TotEng = -3331.8478 KinEng = 676.2530 Temp = 313.3548 -PotEng = -4008.1008 E_bond = 2.0756 E_angle = 1.8035 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.0214 -E_coul = 26935.0844 E_long = -31697.0857 Press = -37.1603 -Volume = 10885.1045 ----------------- Step 520000 ----- CPU = 2834.4863 (sec) ---------------- -TotEng = -3300.1154 KinEng = 660.9023 Temp = 306.2418 -PotEng = -3961.0177 E_bond = 1.2646 E_angle = 1.0446 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.5368 -E_coul = 26954.3742 E_long = -31697.2380 Press = 430.1479 -Volume = 11080.0478 ----------------- Step 525000 ----- CPU = 2862.4607 (sec) ---------------- -TotEng = -3330.6155 KinEng = 640.1286 Temp = 296.6159 -PotEng = -3970.7442 E_bond = 0.8661 E_angle = 2.1870 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.8676 -E_coul = 26980.8170 E_long = -31697.4819 Press = -337.1684 -Volume = 11130.2111 ----------------- Step 530000 ----- CPU = 2890.3554 (sec) ---------------- -TotEng = -3286.4935 KinEng = 664.7684 Temp = 308.0332 -PotEng = -3951.2619 E_bond = 0.5712 E_angle = 1.2135 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.0906 -E_coul = 26974.3880 E_long = -31695.5251 Press = 497.9143 -Volume = 11091.8396 ----------------- Step 535000 ----- CPU = 2917.9871 (sec) ---------------- -TotEng = -3283.7682 KinEng = 658.5636 Temp = 305.1581 -PotEng = -3942.3318 E_bond = 1.8519 E_angle = 2.0985 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.5664 -E_coul = 27061.6751 E_long = -31699.5237 Press = -1001.2357 -Volume = 11006.3734 ----------------- Step 540000 ----- CPU = 2945.9952 (sec) ---------------- -TotEng = -3311.3096 KinEng = 677.0431 Temp = 313.7209 -PotEng = -3988.3527 E_bond = 1.2073 E_angle = 3.4420 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.9881 -E_coul = 26971.7891 E_long = -31697.7791 Press = -447.8375 -Volume = 11071.8107 ----------------- Step 545000 ----- CPU = 2973.8656 (sec) ---------------- -TotEng = -3353.7934 KinEng = 615.3086 Temp = 285.1150 -PotEng = -3969.1020 E_bond = 1.5301 E_angle = 1.1897 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.5437 -E_coul = 27016.5140 E_long = -31698.8795 Press = -826.3433 -Volume = 10909.8948 ----------------- Step 550000 ----- CPU = 3001.7619 (sec) ---------------- -TotEng = -3251.4687 KinEng = 663.1567 Temp = 307.2864 -PotEng = -3914.6254 E_bond = 1.0660 E_angle = 2.3139 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.0021 -E_coul = 27039.1944 E_long = -31698.2018 Press = 310.7260 -Volume = 10970.9199 ----------------- Step 555000 ----- CPU = 3029.4430 (sec) ---------------- -TotEng = -3277.7880 KinEng = 671.9088 Temp = 311.3418 -PotEng = -3949.6968 E_bond = 1.8000 E_angle = 1.7733 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.5882 -E_coul = 26972.7890 E_long = -31692.6473 Press = 1278.0270 -Volume = 10782.3895 ----------------- Step 560000 ----- CPU = 3057.1315 (sec) ---------------- -TotEng = -3337.6602 KinEng = 621.0388 Temp = 287.7702 -PotEng = -3958.6990 E_bond = 0.1542 E_angle = 1.2319 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.0583 -E_coul = 26978.6809 E_long = -31695.8244 Press = -58.1022 -Volume = 11167.0071 ----------------- Step 565000 ----- CPU = 3084.7562 (sec) ---------------- -TotEng = -3320.8713 KinEng = 639.5843 Temp = 296.3636 -PotEng = -3960.4556 E_bond = 1.5682 E_angle = 1.5760 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.0540 -E_coul = 26962.0989 E_long = -31698.7527 Press = 354.7496 -Volume = 10991.5456 ----------------- Step 570000 ----- CPU = 3112.3111 (sec) ---------------- -TotEng = -3283.5884 KinEng = 669.4225 Temp = 310.1898 -PotEng = -3953.0109 E_bond = 0.9776 E_angle = 0.5726 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.0253 -E_coul = 26992.6480 E_long = -31698.2344 Press = 213.1690 -Volume = 11011.4297 ----------------- Step 575000 ----- CPU = 3140.3899 (sec) ---------------- -TotEng = -3282.6866 KinEng = 642.7868 Temp = 297.8476 -PotEng = -3925.4735 E_bond = 0.8055 E_angle = 3.8914 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.3415 -E_coul = 27013.4399 E_long = -31696.9517 Press = 387.8683 -Volume = 10996.1508 ----------------- Step 580000 ----- CPU = 3168.6707 (sec) ---------------- -TotEng = -3306.5688 KinEng = 624.7193 Temp = 289.4757 -PotEng = -3931.2881 E_bond = 0.8176 E_angle = 2.0363 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.2757 -E_coul = 27050.5309 E_long = -31699.9486 Press = -361.0969 -Volume = 11202.7077 ----------------- Step 585000 ----- CPU = 3196.3595 (sec) ---------------- -TotEng = -3259.3174 KinEng = 669.9141 Temp = 310.4175 -PotEng = -3929.2315 E_bond = 0.7810 E_angle = 2.2160 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.8412 -E_coul = 27066.8772 E_long = -31693.9470 Press = -740.0161 -Volume = 11070.6616 ----------------- Step 590000 ----- CPU = 3224.6243 (sec) ---------------- -TotEng = -3293.9750 KinEng = 645.6611 Temp = 299.1795 -PotEng = -3939.6361 E_bond = 1.6028 E_angle = 0.5910 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.0970 -E_coul = 26974.4425 E_long = -31695.3694 Press = 630.8082 -Volume = 10933.9243 ----------------- Step 595000 ----- CPU = 3252.2606 (sec) ---------------- -TotEng = -3280.9159 KinEng = 639.0575 Temp = 296.1195 -PotEng = -3919.9734 E_bond = 1.7545 E_angle = 1.4886 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.3494 -E_coul = 27018.6068 E_long = -31696.1726 Press = 74.1736 -Volume = 11077.7513 +---------------- Step 500000 ----- CPU = 5464.4946 (sec) ---------------- +TotEng = -3346.9410 KinEng = 647.2998 Temp = 299.9388 +PotEng = -3994.2407 E_bond = 1.5422 E_angle = 2.9660 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.5565 +E_coul = 26913.7500 E_long = -31664.0554 Press = -19.8046 +Volume = 10846.9729 +---------------- Step 505000 ----- CPU = 5516.7120 (sec) ---------------- +TotEng = -3350.3705 KinEng = 627.5256 Temp = 290.7760 +PotEng = -3977.8961 E_bond = 1.1860 E_angle = 1.9971 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.8740 +E_coul = 26910.8946 E_long = -31668.8479 Press = 92.2291 +Volume = 10972.7478 +---------------- Step 510000 ----- CPU = 5568.7630 (sec) ---------------- +TotEng = -3236.5258 KinEng = 673.4383 Temp = 312.0505 +PotEng = -3909.9641 E_bond = 1.8004 E_angle = 1.3550 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 808.3573 +E_coul = 26941.3496 E_long = -31662.8264 Press = 1417.9705 +Volume = 11078.1587 +---------------- Step 515000 ----- CPU = 5620.2331 (sec) ---------------- +TotEng = -3270.5906 KinEng = 669.8172 Temp = 310.3727 +PotEng = -3940.4079 E_bond = 0.6008 E_angle = 2.1946 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.1315 +E_coul = 26978.0815 E_long = -31665.4163 Press = 615.1712 +Volume = 10920.4703 +---------------- Step 520000 ----- CPU = 5670.8575 (sec) ---------------- +TotEng = -3292.9978 KinEng = 657.0905 Temp = 304.4755 +PotEng = -3950.0883 E_bond = 1.6944 E_angle = 2.6631 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.2648 +E_coul = 26985.1720 E_long = -31665.8825 Press = -143.4431 +Volume = 10962.3170 +---------------- Step 525000 ----- CPU = 5725.5948 (sec) ---------------- +TotEng = -3293.7102 KinEng = 649.9827 Temp = 301.1819 +PotEng = -3943.6929 E_bond = 1.2451 E_angle = 2.1819 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.7637 +E_coul = 26947.5775 E_long = -31665.4610 Press = 462.2283 +Volume = 11039.5792 +---------------- Step 530000 ----- CPU = 5780.6244 (sec) ---------------- +TotEng = -3311.8490 KinEng = 653.4276 Temp = 302.7782 +PotEng = -3965.2766 E_bond = 2.7811 E_angle = 2.3489 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.4936 +E_coul = 26945.1977 E_long = -31664.0979 Press = 31.6098 +Volume = 11083.4627 +---------------- Step 535000 ----- CPU = 5835.8924 (sec) ---------------- +TotEng = -3353.7725 KinEng = 657.1180 Temp = 304.4882 +PotEng = -4010.8905 E_bond = 1.5063 E_angle = 1.5013 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.1199 +E_coul = 26876.5176 E_long = -31665.5355 Press = -66.0955 +Volume = 11031.8394 +---------------- Step 540000 ----- CPU = 5890.8930 (sec) ---------------- +TotEng = -3364.4542 KinEng = 637.1863 Temp = 295.2525 +PotEng = -4001.6405 E_bond = 0.2327 E_angle = 4.1396 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 861.6320 +E_coul = 26796.8713 E_long = -31664.5161 Press = 1830.9664 +Volume = 10984.2866 +---------------- Step 545000 ----- CPU = 5943.9238 (sec) ---------------- +TotEng = -3312.0382 KinEng = 641.6934 Temp = 297.3409 +PotEng = -3953.7316 E_bond = 2.4834 E_angle = 1.2780 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.6233 +E_coul = 26960.7498 E_long = -31666.8660 Press = -216.7845 +Volume = 11218.4189 +---------------- Step 550000 ----- CPU = 5997.9126 (sec) ---------------- +TotEng = -3264.2544 KinEng = 650.0904 Temp = 301.2318 +PotEng = -3914.3448 E_bond = 1.9951 E_angle = 1.2793 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.7727 +E_coul = 27033.7588 E_long = -31665.1507 Press = -410.2072 +Volume = 11074.4802 +---------------- Step 555000 ----- CPU = 6053.6810 (sec) ---------------- +TotEng = -3268.1571 KinEng = 685.9355 Temp = 317.8414 +PotEng = -3954.0926 E_bond = 0.2439 E_angle = 0.8163 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.4395 +E_coul = 26995.4432 E_long = -31666.0355 Press = -672.2028 +Volume = 11136.3760 +---------------- Step 560000 ----- CPU = 6109.9092 (sec) ---------------- +TotEng = -3307.6925 KinEng = 626.2125 Temp = 290.1676 +PotEng = -3933.9050 E_bond = 2.0007 E_angle = 1.2689 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 670.6773 +E_coul = 27057.9140 E_long = -31665.7660 Press = -1271.6820 +Volume = 11123.8333 +---------------- Step 565000 ----- CPU = 6165.3198 (sec) ---------------- +TotEng = -3284.0848 KinEng = 667.6833 Temp = 309.3838 +PotEng = -3951.7681 E_bond = 0.6407 E_angle = 1.3517 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.4421 +E_coul = 27012.1508 E_long = -31665.3534 Press = -335.6264 +Volume = 10815.3495 +---------------- Step 570000 ----- CPU = 6220.8564 (sec) ---------------- +TotEng = -3310.2989 KinEng = 636.3926 Temp = 294.8847 +PotEng = -3946.6915 E_bond = 1.1423 E_angle = 0.6467 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.1889 +E_coul = 26981.3688 E_long = -31665.0381 Press = -154.9040 +Volume = 11092.7774 +---------------- Step 575000 ----- CPU = 6275.8379 (sec) ---------------- +TotEng = -3313.5387 KinEng = 644.4556 Temp = 298.6208 +PotEng = -3957.9943 E_bond = 1.9977 E_angle = 1.7988 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 798.8112 +E_coul = 26906.7225 E_long = -31667.3244 Press = 1256.1790 +Volume = 10880.9202 +---------------- Step 580000 ----- CPU = 6331.5787 (sec) ---------------- +TotEng = -3327.1254 KinEng = 644.6287 Temp = 298.7010 +PotEng = -3971.7540 E_bond = 3.0313 E_angle = 1.3458 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.7631 +E_coul = 26938.6236 E_long = -31664.5179 Press = -167.8054 +Volume = 11149.8298 +---------------- Step 585000 ----- CPU = 6386.2899 (sec) ---------------- +TotEng = -3252.9825 KinEng = 680.5921 Temp = 315.3654 +PotEng = -3933.5745 E_bond = 2.7948 E_angle = 1.7633 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.6628 +E_coul = 26934.6841 E_long = -31665.4795 Press = 1174.8384 +Volume = 10903.1426 +---------------- Step 590000 ----- CPU = 6440.9396 (sec) ---------------- +TotEng = -3301.2007 KinEng = 642.0381 Temp = 297.5007 +PotEng = -3943.2388 E_bond = 3.1860 E_angle = 1.5967 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.2811 +E_coul = 26944.4435 E_long = -31664.7461 Press = 710.6074 +Volume = 10947.3068 +---------------- Step 595000 ----- CPU = 6496.8661 (sec) ---------------- +TotEng = -3287.4358 KinEng = 649.7662 Temp = 301.0816 +PotEng = -3937.2020 E_bond = 3.0508 E_angle = 1.3188 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.0436 +E_coul = 26977.4067 E_long = -31666.0219 Press = -17.1168 +Volume = 10907.5550 adapt lambda = 0.7 q1 = -0.168 q2 = 0.042 ----------------- Step 600000 ----- CPU = 3279.9323 (sec) ---------------- -TotEng = -3286.7557 KinEng = 673.5752 Temp = 312.1140 -PotEng = -3960.3309 E_bond = 0.8551 E_angle = 1.5229 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.7113 -E_coul = 26928.3190 E_long = -31696.7391 Press = 1286.1393 -Volume = 10980.9960 ----------------- Step 605000 ----- CPU = 3306.0532 (sec) ---------------- -TotEng = -3283.7584 KinEng = 653.8057 Temp = 302.9534 -PotEng = -3937.5641 E_bond = 0.9593 E_angle = 1.3464 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.1544 -E_coul = 27000.6133 E_long = -31695.6376 Press = 421.5802 -Volume = 10840.7329 ----------------- Step 610000 ----- CPU = 3331.6937 (sec) ---------------- -TotEng = -3366.7656 KinEng = 632.3441 Temp = 293.0088 -PotEng = -3999.1097 E_bond = 1.5934 E_angle = 1.2498 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.5897 -E_coul = 26932.6108 E_long = -31694.1534 Press = 70.0111 -Volume = 10891.6713 ----------------- Step 615000 ----- CPU = 3357.9812 (sec) ---------------- -TotEng = -3323.1866 KinEng = 667.8655 Temp = 309.4683 -PotEng = -3991.0521 E_bond = 0.8031 E_angle = 1.9722 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.3085 -E_coul = 26991.8036 E_long = -31698.9394 Press = -765.6580 -Volume = 11008.5002 ----------------- Step 620000 ----- CPU = 3383.9299 (sec) ---------------- -TotEng = -3282.1232 KinEng = 637.8671 Temp = 295.5680 -PotEng = -3919.9904 E_bond = 2.0027 E_angle = 1.6630 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.6596 -E_coul = 27033.9645 E_long = -31697.2801 Press = 779.6495 -Volume = 10593.4508 ----------------- Step 625000 ----- CPU = 3411.5133 (sec) ---------------- -TotEng = -3336.3780 KinEng = 645.9420 Temp = 299.3096 -PotEng = -3982.3200 E_bond = 1.2579 E_angle = 0.8999 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.1157 -E_coul = 26957.1922 E_long = -31696.7856 Press = 65.8139 -Volume = 10998.0327 ----------------- Step 630000 ----- CPU = 3438.9510 (sec) ---------------- -TotEng = -3280.5945 KinEng = 631.6570 Temp = 292.6904 -PotEng = -3912.2515 E_bond = 0.3270 E_angle = 1.6595 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.9825 -E_coul = 27052.0286 E_long = -31695.2492 Press = -212.1891 -Volume = 11097.7487 ----------------- Step 635000 ----- CPU = 3466.4381 (sec) ---------------- -TotEng = -3314.5326 KinEng = 655.5008 Temp = 303.7388 -PotEng = -3970.0334 E_bond = 0.6726 E_angle = 1.7240 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 658.2658 -E_coul = 27067.1854 E_long = -31697.8811 Press = -1715.1464 -Volume = 10945.8249 ----------------- Step 640000 ----- CPU = 3494.4070 (sec) ---------------- -TotEng = -3319.7689 KinEng = 626.8453 Temp = 290.4608 -PotEng = -3946.6142 E_bond = 1.3442 E_angle = 1.9096 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.2298 -E_coul = 26980.5607 E_long = -31696.6585 Press = 497.3238 -Volume = 11112.7744 ----------------- Step 645000 ----- CPU = 3522.4685 (sec) ---------------- -TotEng = -3271.5131 KinEng = 676.6897 Temp = 313.5571 -PotEng = -3948.2027 E_bond = 1.7611 E_angle = 0.7674 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.5932 -E_coul = 26993.3967 E_long = -31692.7211 Press = 303.2085 -Volume = 10907.6033 ----------------- Step 650000 ----- CPU = 3550.9884 (sec) ---------------- -TotEng = -3352.0976 KinEng = 632.3797 Temp = 293.0253 -PotEng = -3984.4773 E_bond = 2.3127 E_angle = 2.0833 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.0669 -E_coul = 26993.7226 E_long = -31697.6629 Press = -986.8835 -Volume = 11145.3920 ----------------- Step 655000 ----- CPU = 3578.6801 (sec) ---------------- -TotEng = -3317.3159 KinEng = 673.3862 Temp = 312.0264 -PotEng = -3990.7021 E_bond = 0.3322 E_angle = 2.3344 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.7337 -E_coul = 26917.7234 E_long = -31694.8258 Press = 106.4784 -Volume = 11246.8534 ----------------- Step 660000 ----- CPU = 3606.4383 (sec) ---------------- -TotEng = -3358.6356 KinEng = 612.2230 Temp = 283.6853 -PotEng = -3970.8586 E_bond = 2.0466 E_angle = 3.3559 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.7563 -E_coul = 26963.7833 E_long = -31697.8008 Press = -239.1874 -Volume = 11125.2455 ----------------- Step 665000 ----- CPU = 3633.6268 (sec) ---------------- -TotEng = -3281.1286 KinEng = 665.6609 Temp = 308.4467 -PotEng = -3946.7895 E_bond = 1.3869 E_angle = 3.3384 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.2274 -E_coul = 27024.6577 E_long = -31694.3998 Press = -482.2415 -Volume = 11013.3465 ----------------- Step 670000 ----- CPU = 3660.6446 (sec) ---------------- -TotEng = -3295.0012 KinEng = 628.4329 Temp = 291.1964 -PotEng = -3923.4341 E_bond = 1.0698 E_angle = 2.0100 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.2812 -E_coul = 27040.6610 E_long = -31695.4561 Press = -380.7799 -Volume = 11169.1631 ----------------- Step 675000 ----- CPU = 3688.2130 (sec) ---------------- -TotEng = -3276.3480 KinEng = 663.2477 Temp = 307.3286 -PotEng = -3939.5958 E_bond = 0.8179 E_angle = 1.6618 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.4019 -E_coul = 26984.1332 E_long = -31698.6106 Press = 642.5822 -Volume = 11009.7430 ----------------- Step 680000 ----- CPU = 3715.8585 (sec) ---------------- -TotEng = -3298.0899 KinEng = 622.0408 Temp = 288.2345 -PotEng = -3920.1307 E_bond = 1.7797 E_angle = 2.3703 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.7714 -E_coul = 27072.8336 E_long = -31695.8857 Press = -420.0144 -Volume = 10950.2352 ----------------- Step 685000 ----- CPU = 3743.6048 (sec) ---------------- -TotEng = -3268.4644 KinEng = 642.6689 Temp = 297.7930 -PotEng = -3911.1333 E_bond = 1.2132 E_angle = 0.7133 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.2296 -E_coul = 27014.8411 E_long = -31697.1304 Press = 808.3071 -Volume = 10956.6940 ----------------- Step 690000 ----- CPU = 3771.1664 (sec) ---------------- -TotEng = -3330.4430 KinEng = 658.4575 Temp = 305.1089 -PotEng = -3988.9005 E_bond = 0.9855 E_angle = 3.3230 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.4416 -E_coul = 26912.3387 E_long = -31697.9892 Press = 326.9942 -Volume = 11264.0041 ----------------- Step 695000 ----- CPU = 3798.6658 (sec) ---------------- -TotEng = -3325.3946 KinEng = 651.2336 Temp = 301.7616 -PotEng = -3976.6283 E_bond = 2.3379 E_angle = 1.3880 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 798.5773 -E_coul = 26919.2253 E_long = -31698.1568 Press = 556.8012 -Volume = 11054.3589 +---------------- Step 600000 ----- CPU = 6552.6164 (sec) ---------------- +TotEng = -3281.1810 KinEng = 663.9890 Temp = 307.6720 +PotEng = -3945.1700 E_bond = 0.2975 E_angle = 2.6069 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.1129 +E_coul = 26919.6032 E_long = -31666.7905 Press = 1250.3016 +Volume = 11083.0232 +---------------- Step 605000 ----- CPU = 6602.5000 (sec) ---------------- +TotEng = -3301.7978 KinEng = 665.3831 Temp = 308.3180 +PotEng = -3967.1809 E_bond = 0.9384 E_angle = 0.4353 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.3219 +E_coul = 26995.8737 E_long = -31663.7502 Press = -1090.6992 +Volume = 11073.8516 +---------------- Step 610000 ----- CPU = 6653.0304 (sec) ---------------- +TotEng = -3322.1586 KinEng = 646.1141 Temp = 299.3894 +PotEng = -3968.2728 E_bond = 0.5806 E_angle = 1.1261 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.9841 +E_coul = 26933.4332 E_long = -31667.3967 Press = 94.7401 +Volume = 11065.0994 +---------------- Step 615000 ----- CPU = 6704.5037 (sec) ---------------- +TotEng = -3217.8774 KinEng = 679.5400 Temp = 314.8779 +PotEng = -3897.4174 E_bond = 2.3625 E_angle = 1.3725 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.3605 +E_coul = 27042.0275 E_long = -31665.5404 Press = 78.7259 +Volume = 10933.4873 +---------------- Step 620000 ----- CPU = 6754.8492 (sec) ---------------- +TotEng = -3268.9010 KinEng = 647.2512 Temp = 299.9162 +PotEng = -3916.1521 E_bond = 1.0027 E_angle = 1.1254 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.0170 +E_coul = 27048.8673 E_long = -31669.1646 Press = -676.2053 +Volume = 10971.0680 +---------------- Step 625000 ----- CPU = 6810.7380 (sec) ---------------- +TotEng = -3270.6632 KinEng = 664.3930 Temp = 307.8592 +PotEng = -3935.0562 E_bond = 0.5235 E_angle = 2.2611 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.8157 +E_coul = 27005.0592 E_long = -31661.7158 Press = -416.1257 +Volume = 11080.0869 +---------------- Step 630000 ----- CPU = 6867.6284 (sec) ---------------- +TotEng = -3304.5075 KinEng = 677.3130 Temp = 313.8460 +PotEng = -3981.8205 E_bond = 1.4544 E_angle = 2.2067 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.8841 +E_coul = 26947.2499 E_long = -31664.6156 Press = -509.5949 +Volume = 10981.7115 +---------------- Step 635000 ----- CPU = 6922.8763 (sec) ---------------- +TotEng = -3276.5528 KinEng = 680.5910 Temp = 315.3649 +PotEng = -3957.1439 E_bond = 1.4066 E_angle = 1.5639 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.6719 +E_coul = 26938.9140 E_long = -31666.7003 Press = 932.6063 +Volume = 10773.2345 +---------------- Step 640000 ----- CPU = 6976.7394 (sec) ---------------- +TotEng = -3309.2080 KinEng = 634.3162 Temp = 293.9226 +PotEng = -3943.5243 E_bond = 0.4766 E_angle = 1.6164 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.0390 +E_coul = 26944.8734 E_long = -31664.5297 Press = 903.1847 +Volume = 10995.9710 +---------------- Step 645000 ----- CPU = 7032.5215 (sec) ---------------- +TotEng = -3339.7806 KinEng = 671.1090 Temp = 310.9712 +PotEng = -4010.8896 E_bond = 1.0935 E_angle = 1.8462 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.1138 +E_coul = 26880.9528 E_long = -31665.8960 Press = 285.3407 +Volume = 10962.1361 +---------------- Step 650000 ----- CPU = 7088.1727 (sec) ---------------- +TotEng = -3247.4698 KinEng = 688.5096 Temp = 319.0341 +PotEng = -3935.9794 E_bond = 0.1995 E_angle = 2.5301 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.0837 +E_coul = 27000.2021 E_long = -31665.9948 Press = 315.1042 +Volume = 10671.3384 +---------------- Step 655000 ----- CPU = 7144.1385 (sec) ---------------- +TotEng = -3250.1446 KinEng = 653.6386 Temp = 302.8760 +PotEng = -3903.7831 E_bond = 1.4785 E_angle = 0.8982 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.4442 +E_coul = 27008.5693 E_long = -31666.1734 Press = 468.9945 +Volume = 11169.1291 +---------------- Step 660000 ----- CPU = 7199.0615 (sec) ---------------- +TotEng = -3286.6978 KinEng = 639.4716 Temp = 296.3114 +PotEng = -3926.1694 E_bond = 1.6066 E_angle = 1.4800 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.1281 +E_coul = 26956.5271 E_long = -31666.9112 Press = 1310.9153 +Volume = 10932.3154 +---------------- Step 665000 ----- CPU = 7254.4158 (sec) ---------------- +TotEng = -3340.4525 KinEng = 635.2997 Temp = 294.3783 +PotEng = -3975.7522 E_bond = 0.9907 E_angle = 1.5672 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.7099 +E_coul = 26907.9773 E_long = -31663.9972 Press = 494.9100 +Volume = 11008.5980 +---------------- Step 670000 ----- CPU = 7307.7629 (sec) ---------------- +TotEng = -3292.4009 KinEng = 624.5926 Temp = 289.4169 +PotEng = -3916.9935 E_bond = 0.7176 E_angle = 1.9514 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.2142 +E_coul = 27010.9312 E_long = -31662.8079 Press = 142.4258 +Volume = 10975.9777 +---------------- Step 675000 ----- CPU = 7361.6239 (sec) ---------------- +TotEng = -3277.0129 KinEng = 634.4331 Temp = 293.9767 +PotEng = -3911.4460 E_bond = 1.6076 E_angle = 1.3051 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.7015 +E_coul = 27003.2567 E_long = -31661.3168 Press = 40.9110 +Volume = 11035.9337 +---------------- Step 680000 ----- CPU = 7416.2150 (sec) ---------------- +TotEng = -3378.1959 KinEng = 626.3944 Temp = 290.2518 +PotEng = -4004.5903 E_bond = 0.3180 E_angle = 0.9333 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.8159 +E_coul = 26935.7783 E_long = -31667.4359 Press = -717.8344 +Volume = 10781.7947 +---------------- Step 685000 ----- CPU = 7471.1328 (sec) ---------------- +TotEng = -3277.7814 KinEng = 664.0430 Temp = 307.6971 +PotEng = -3941.8244 E_bond = 0.3277 E_angle = 0.5570 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.3954 +E_coul = 26960.9907 E_long = -31661.0952 Press = 492.7126 +Volume = 10885.1230 +---------------- Step 690000 ----- CPU = 7525.2847 (sec) ---------------- +TotEng = -3267.9027 KinEng = 639.8343 Temp = 296.4795 +PotEng = -3907.7369 E_bond = 1.3995 E_angle = 1.5297 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.9625 +E_coul = 27009.2540 E_long = -31665.8827 Press = 504.4155 +Volume = 10961.1202 +---------------- Step 695000 ----- CPU = 7580.4557 (sec) ---------------- +TotEng = -3233.5878 KinEng = 663.3017 Temp = 307.3536 +PotEng = -3896.8895 E_bond = 2.0066 E_angle = 1.3472 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.7038 +E_coul = 27018.8786 E_long = -31667.8256 Press = 203.0081 +Volume = 11366.4084 adapt lambda = 0.65 q1 = -0.156 q2 = 0.039 ----------------- Step 700000 ----- CPU = 3827.5275 (sec) ---------------- -TotEng = -3288.5793 KinEng = 635.8093 Temp = 294.6144 -PotEng = -3924.3886 E_bond = 0.5552 E_angle = 4.9859 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.6903 -E_coul = 27018.8816 E_long = -31696.5016 Press = 71.5096 -Volume = 11052.1157 ----------------- Step 705000 ----- CPU = 3853.2620 (sec) ---------------- -TotEng = -3344.1917 KinEng = 649.2507 Temp = 300.8427 -PotEng = -3993.4424 E_bond = 1.6624 E_angle = 3.0223 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 809.9483 -E_coul = 26887.4809 E_long = -31695.5563 Press = 779.9936 -Volume = 11014.2710 ----------------- Step 710000 ----- CPU = 3879.7637 (sec) ---------------- -TotEng = -3269.6560 KinEng = 650.9614 Temp = 301.6354 -PotEng = -3920.6174 E_bond = 0.5061 E_angle = 2.4603 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.7124 -E_coul = 27065.2091 E_long = -31693.5054 Press = -327.4397 -Volume = 10781.9768 ----------------- Step 715000 ----- CPU = 3906.1696 (sec) ---------------- -TotEng = -3288.5112 KinEng = 660.8912 Temp = 306.2366 -PotEng = -3949.4024 E_bond = 0.4205 E_angle = 2.6574 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.6219 -E_coul = 27028.0560 E_long = -31696.1582 Press = -775.7687 -Volume = 11339.3919 ----------------- Step 720000 ----- CPU = 3932.2439 (sec) ---------------- -TotEng = -3341.2437 KinEng = 658.8628 Temp = 305.2967 -PotEng = -4000.1066 E_bond = 1.7683 E_angle = 2.4952 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.2992 -E_coul = 26932.1676 E_long = -31694.8368 Press = -161.0121 -Volume = 10962.8407 ----------------- Step 725000 ----- CPU = 3959.7621 (sec) ---------------- -TotEng = -3311.6543 KinEng = 628.7296 Temp = 291.3339 -PotEng = -3940.3839 E_bond = 1.8277 E_angle = 1.5407 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.1159 -E_coul = 26995.6372 E_long = -31695.5054 Press = 229.3290 -Volume = 11162.7128 ----------------- Step 730000 ----- CPU = 3987.2730 (sec) ---------------- -TotEng = -3338.2434 KinEng = 634.0390 Temp = 293.7941 -PotEng = -3972.2824 E_bond = 0.7059 E_angle = 3.7185 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.0949 -E_coul = 26996.5515 E_long = -31696.3532 Press = -709.8180 -Volume = 11037.0003 ----------------- Step 735000 ----- CPU = 4014.7020 (sec) ---------------- -TotEng = -3289.6210 KinEng = 672.1766 Temp = 311.4659 -PotEng = -3961.7976 E_bond = 1.2229 E_angle = 2.9072 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.5196 -E_coul = 26965.8978 E_long = -31696.3451 Press = 407.4248 -Volume = 10913.0841 ----------------- Step 740000 ----- CPU = 4042.5414 (sec) ---------------- -TotEng = -3313.7001 KinEng = 639.5373 Temp = 296.3419 -PotEng = -3953.2374 E_bond = 3.1088 E_angle = 1.9351 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.2480 -E_coul = 26980.1792 E_long = -31696.7085 Press = 401.3674 -Volume = 10968.0286 ----------------- Step 745000 ----- CPU = 4070.0608 (sec) ---------------- -TotEng = -3280.4813 KinEng = 655.6999 Temp = 303.8311 -PotEng = -3936.1812 E_bond = 2.1691 E_angle = 1.7080 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.7674 -E_coul = 26989.9009 E_long = -31692.7266 Press = 517.1966 -Volume = 10913.6924 ----------------- Step 750000 ----- CPU = 4097.8234 (sec) ---------------- -TotEng = -3352.7051 KinEng = 635.8785 Temp = 294.6465 -PotEng = -3988.5836 E_bond = 2.0759 E_angle = 3.6742 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 810.6886 -E_coul = 26891.9003 E_long = -31696.9227 Press = 950.4682 -Volume = 11004.4252 ----------------- Step 755000 ----- CPU = 4126.9022 (sec) ---------------- -TotEng = -3306.2564 KinEng = 666.7237 Temp = 308.9392 -PotEng = -3972.9801 E_bond = 2.1891 E_angle = 2.1114 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.7083 -E_coul = 26950.4019 E_long = -31694.3908 Press = 1057.5569 -Volume = 10654.0804 ----------------- Step 760000 ----- CPU = 4154.9972 (sec) ---------------- -TotEng = -3337.0546 KinEng = 655.8825 Temp = 303.9157 -PotEng = -3992.9371 E_bond = 1.3200 E_angle = 1.3829 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.5964 -E_coul = 26993.8781 E_long = -31694.1145 Press = -857.1421 -Volume = 10834.6402 ----------------- Step 765000 ----- CPU = 4182.5166 (sec) ---------------- -TotEng = -3400.1961 KinEng = 604.5937 Temp = 280.1501 -PotEng = -4004.7898 E_bond = 0.3957 E_angle = 1.6042 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 798.2570 -E_coul = 26891.1516 E_long = -31696.1984 Press = 641.8381 -Volume = 10857.5803 ----------------- Step 770000 ----- CPU = 4210.2043 (sec) ---------------- -TotEng = -3350.8602 KinEng = 617.3569 Temp = 286.0641 -PotEng = -3968.2171 E_bond = 1.2583 E_angle = 1.2214 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.4811 -E_coul = 26968.9555 E_long = -31694.1334 Press = 297.4269 -Volume = 10856.9968 ----------------- Step 775000 ----- CPU = 4238.2994 (sec) ---------------- -TotEng = -3361.0646 KinEng = 624.2634 Temp = 289.2644 -PotEng = -3985.3280 E_bond = 1.3450 E_angle = 2.2580 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.4128 -E_coul = 26956.4562 E_long = -31696.8000 Press = -3.7759 -Volume = 10901.2024 ----------------- Step 780000 ----- CPU = 4266.3344 (sec) ---------------- -TotEng = -3374.2917 KinEng = 606.1081 Temp = 280.8518 -PotEng = -3980.3998 E_bond = 2.4530 E_angle = 0.5237 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.8216 -E_coul = 26957.5402 E_long = -31694.7383 Press = 265.2023 -Volume = 10862.5987 ----------------- Step 785000 ----- CPU = 4293.6227 (sec) ---------------- -TotEng = -3358.1140 KinEng = 614.2647 Temp = 284.6313 -PotEng = -3972.3787 E_bond = 0.1975 E_angle = 1.2500 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 812.1718 -E_coul = 26913.2141 E_long = -31699.2121 Press = 933.9179 -Volume = 11203.1131 ----------------- Step 790000 ----- CPU = 4320.7232 (sec) ---------------- -TotEng = -3258.5200 KinEng = 664.5478 Temp = 307.9309 -PotEng = -3923.0678 E_bond = 0.4689 E_angle = 1.3421 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.1048 -E_coul = 27019.2802 E_long = -31695.2638 Press = 148.3227 -Volume = 11158.1035 ----------------- Step 795000 ----- CPU = 4348.4427 (sec) ---------------- -TotEng = -3281.0787 KinEng = 676.5769 Temp = 313.5049 -PotEng = -3957.6556 E_bond = 0.3541 E_angle = 1.7465 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.7517 -E_coul = 27018.3164 E_long = -31694.8243 Press = -861.2890 -Volume = 11145.1045 +---------------- Step 700000 ----- CPU = 7636.1396 (sec) ---------------- +TotEng = -3341.3615 KinEng = 657.4687 Temp = 304.6507 +PotEng = -3998.8302 E_bond = 1.2327 E_angle = 2.5924 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.4811 +E_coul = 26926.3194 E_long = -31667.4557 Press = -722.9886 +Volume = 11205.2253 +---------------- Step 705000 ----- CPU = 7686.2361 (sec) ---------------- +TotEng = -3286.3322 KinEng = 655.3005 Temp = 303.6460 +PotEng = -3941.6327 E_bond = 3.0706 E_angle = 3.9854 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.1254 +E_coul = 26968.3189 E_long = -31666.1330 Press = 67.3075 +Volume = 10950.6639 +---------------- Step 710000 ----- CPU = 7738.6912 (sec) ---------------- +TotEng = -3275.0381 KinEng = 680.7992 Temp = 315.4614 +PotEng = -3955.8373 E_bond = 1.5341 E_angle = 2.5603 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.6282 +E_coul = 26942.3419 E_long = -31665.9019 Press = 270.6248 +Volume = 10918.5036 +---------------- Step 715000 ----- CPU = 7791.0219 (sec) ---------------- +TotEng = -3352.1289 KinEng = 625.1856 Temp = 289.6917 +PotEng = -3977.3145 E_bond = 2.2417 E_angle = 1.5897 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.8584 +E_coul = 26935.6216 E_long = -31663.6259 Press = -12.8214 +Volume = 11038.4748 +---------------- Step 720000 ----- CPU = 7841.8057 (sec) ---------------- +TotEng = -3295.9304 KinEng = 634.8142 Temp = 294.1533 +PotEng = -3930.7445 E_bond = 2.4933 E_angle = 1.2020 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.2563 +E_coul = 27016.8503 E_long = -31668.5463 Press = -776.1316 +Volume = 11078.5788 +---------------- Step 725000 ----- CPU = 7896.3593 (sec) ---------------- +TotEng = -3316.4107 KinEng = 657.9574 Temp = 304.8772 +PotEng = -3974.3681 E_bond = 1.5108 E_angle = 1.7364 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.7176 +E_coul = 26917.5659 E_long = -31663.8988 Press = 651.5028 +Volume = 10746.3663 +---------------- Step 730000 ----- CPU = 7951.5850 (sec) ---------------- +TotEng = -3281.3780 KinEng = 641.5781 Temp = 297.2875 +PotEng = -3922.9562 E_bond = 2.6545 E_angle = 0.6376 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.1149 +E_coul = 27017.5235 E_long = -31664.8867 Press = -942.9722 +Volume = 11381.5305 +---------------- Step 735000 ----- CPU = 8007.5920 (sec) ---------------- +TotEng = -3340.8771 KinEng = 632.8913 Temp = 293.2623 +PotEng = -3973.7684 E_bond = 0.8429 E_angle = 3.2223 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.8364 +E_coul = 26937.5723 E_long = -31661.2423 Press = -166.9148 +Volume = 11014.4418 +---------------- Step 740000 ----- CPU = 8059.9015 (sec) ---------------- +TotEng = -3357.1725 KinEng = 602.2543 Temp = 279.0661 +PotEng = -3959.4268 E_bond = 1.7437 E_angle = 1.8999 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.9336 +E_coul = 27007.8845 E_long = -31662.8884 Press = -942.7668 +Volume = 11028.1554 +---------------- Step 745000 ----- CPU = 8115.4071 (sec) ---------------- +TotEng = -3321.2580 KinEng = 630.6830 Temp = 292.2391 +PotEng = -3951.9410 E_bond = 0.5055 E_angle = 1.7107 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.4973 +E_coul = 26968.5063 E_long = -31667.1608 Press = 1.3819 +Volume = 10961.6902 +---------------- Step 750000 ----- CPU = 8170.0197 (sec) ---------------- +TotEng = -3308.7212 KinEng = 624.6213 Temp = 289.4302 +PotEng = -3933.3424 E_bond = 1.2691 E_angle = 1.4768 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.7622 +E_coul = 26980.7850 E_long = -31664.6355 Press = 225.2618 +Volume = 11014.2898 +---------------- Step 755000 ----- CPU = 8218.8132 (sec) ---------------- +TotEng = -3297.6001 KinEng = 661.6274 Temp = 306.5777 +PotEng = -3959.2275 E_bond = 0.6912 E_angle = 1.6591 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 675.4524 +E_coul = 27029.0871 E_long = -31666.1172 Press = -1316.9287 +Volume = 10880.5904 +---------------- Step 760000 ----- CPU = 8268.9391 (sec) ---------------- +TotEng = -3273.9792 KinEng = 658.3236 Temp = 305.0469 +PotEng = -3932.3028 E_bond = 1.8784 E_angle = 2.8019 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.4884 +E_coul = 27018.5257 E_long = -31667.9971 Press = -764.0814 +Volume = 11195.2645 +---------------- Step 765000 ----- CPU = 8324.3788 (sec) ---------------- +TotEng = -3343.6495 KinEng = 630.7877 Temp = 292.2876 +PotEng = -3974.4372 E_bond = 0.4783 E_angle = 1.7319 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.5462 +E_coul = 26917.2512 E_long = -31665.4448 Press = 661.1479 +Volume = 10694.7646 +---------------- Step 770000 ----- CPU = 8378.9927 (sec) ---------------- +TotEng = -3373.6751 KinEng = 624.7310 Temp = 289.4811 +PotEng = -3998.4061 E_bond = 1.1408 E_angle = 1.4762 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.2932 +E_coul = 26949.8129 E_long = -31664.1292 Press = -1478.4242 +Volume = 11136.1946 +---------------- Step 775000 ----- CPU = 8433.7560 (sec) ---------------- +TotEng = -3322.4203 KinEng = 674.0253 Temp = 312.3226 +PotEng = -3996.4457 E_bond = 1.5074 E_angle = 1.7884 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.1616 +E_coul = 26925.9080 E_long = -31667.8110 Press = -324.3180 +Volume = 10932.4591 +---------------- Step 780000 ----- CPU = 8489.6618 (sec) ---------------- +TotEng = -3327.5812 KinEng = 613.4575 Temp = 284.2573 +PotEng = -3941.0387 E_bond = 2.7417 E_angle = 1.2144 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.8372 +E_coul = 26987.0820 E_long = -31666.9140 Press = -122.1460 +Volume = 11104.3855 +---------------- Step 785000 ----- CPU = 8545.2957 (sec) ---------------- +TotEng = -3272.2359 KinEng = 639.2679 Temp = 296.2170 +PotEng = -3911.5039 E_bond = 1.1189 E_angle = 2.2312 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.8759 +E_coul = 27045.8826 E_long = -31666.6124 Press = 26.6112 +Volume = 10801.1004 +---------------- Step 790000 ----- CPU = 8599.3913 (sec) ---------------- +TotEng = -3340.7739 KinEng = 632.2020 Temp = 292.9429 +PotEng = -3972.9759 E_bond = 1.6833 E_angle = 2.3685 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.9162 +E_coul = 26969.3372 E_long = -31665.2811 Press = -502.1868 +Volume = 10906.1391 +---------------- Step 795000 ----- CPU = 8654.4826 (sec) ---------------- +TotEng = -3292.4294 KinEng = 636.3864 Temp = 294.8818 +PotEng = -3928.8159 E_bond = 1.0089 E_angle = 2.3857 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.6651 +E_coul = 27010.3918 E_long = -31667.2673 Press = -27.6600 +Volume = 10881.1156 adapt lambda = 0.6 q1 = -0.144 q2 = 0.036 ----------------- Step 800000 ----- CPU = 4376.4608 (sec) ---------------- -TotEng = -3336.2824 KinEng = 643.2815 Temp = 298.0768 -PotEng = -3979.5639 E_bond = 1.2605 E_angle = 1.6899 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.3939 -E_coul = 26951.2911 E_long = -31696.1994 Press = 502.7766 -Volume = 10811.0653 ----------------- Step 805000 ----- CPU = 4402.5740 (sec) ---------------- -TotEng = -3300.1895 KinEng = 672.6202 Temp = 311.6715 -PotEng = -3972.8097 E_bond = 0.9570 E_angle = 1.3213 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.9901 -E_coul = 26941.8238 E_long = -31694.9018 Press = 549.6916 -Volume = 11008.3494 ----------------- Step 810000 ----- CPU = 4428.6215 (sec) ---------------- -TotEng = -3299.7519 KinEng = 665.7491 Temp = 308.4876 -PotEng = -3965.5010 E_bond = 1.0042 E_angle = 1.7856 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.4246 -E_coul = 26972.2428 E_long = -31695.9581 Press = 91.6614 -Volume = 11053.3374 ----------------- Step 815000 ----- CPU = 4453.8263 (sec) ---------------- -TotEng = -3293.5422 KinEng = 662.9807 Temp = 307.2048 -PotEng = -3956.5229 E_bond = 1.9925 E_angle = 1.6531 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.6662 -E_coul = 27001.5071 E_long = -31696.3418 Press = -595.9048 -Volume = 11215.8040 ----------------- Step 820000 ----- CPU = 4479.3923 (sec) ---------------- -TotEng = -3233.1271 KinEng = 681.2027 Temp = 315.6483 -PotEng = -3914.3298 E_bond = 0.7782 E_angle = 2.0051 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.7468 -E_coul = 27059.2001 E_long = -31694.0600 Press = -146.3384 -Volume = 10889.4404 ----------------- Step 825000 ----- CPU = 4507.8701 (sec) ---------------- -TotEng = -3260.3312 KinEng = 662.8299 Temp = 307.1350 -PotEng = -3923.1612 E_bond = 0.7682 E_angle = 1.9354 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.5658 -E_coul = 27046.7824 E_long = -31695.2129 Press = 161.3802 -Volume = 10800.3475 ----------------- Step 830000 ----- CPU = 4535.2695 (sec) ---------------- -TotEng = -3307.4545 KinEng = 638.6755 Temp = 295.9425 -PotEng = -3946.1300 E_bond = 0.8319 E_angle = 1.6169 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.9757 -E_coul = 27000.4327 E_long = -31695.9871 Press = -238.7388 -Volume = 11104.3415 ----------------- Step 835000 ----- CPU = 4562.9209 (sec) ---------------- -TotEng = -3336.5643 KinEng = 642.1350 Temp = 297.5455 -PotEng = -3978.6993 E_bond = 0.3253 E_angle = 1.2003 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.7111 -E_coul = 26917.8657 E_long = -31694.8018 Press = 1182.8943 -Volume = 10791.7495 ----------------- Step 840000 ----- CPU = 4590.2735 (sec) ---------------- -TotEng = -3327.6869 KinEng = 619.5112 Temp = 287.0624 -PotEng = -3947.1981 E_bond = 1.2011 E_angle = 1.9038 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.5719 -E_coul = 27026.8654 E_long = -31693.7403 Press = -751.9425 -Volume = 11095.8942 ----------------- Step 845000 ----- CPU = 4617.9497 (sec) ---------------- -TotEng = -3337.3124 KinEng = 643.0616 Temp = 297.9749 -PotEng = -3980.3740 E_bond = 1.6343 E_angle = 2.2284 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.0550 -E_coul = 26963.4720 E_long = -31694.7637 Press = 141.4922 -Volume = 10688.1094 ----------------- Step 850000 ----- CPU = 4645.6248 (sec) ---------------- -TotEng = -3276.4025 KinEng = 647.3447 Temp = 299.9596 -PotEng = -3923.7472 E_bond = 0.3566 E_angle = 1.7346 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.1900 -E_coul = 27052.3778 E_long = -31693.4063 Press = -490.7275 -Volume = 11153.1257 ----------------- Step 855000 ----- CPU = 4673.6718 (sec) ---------------- -TotEng = -3340.3328 KinEng = 631.4017 Temp = 292.5721 -PotEng = -3971.7345 E_bond = 0.9481 E_angle = 2.8112 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.3134 -E_coul = 26995.2121 E_long = -31695.0193 Press = -644.9582 -Volume = 11078.5991 ----------------- Step 860000 ----- CPU = 4702.2790 (sec) ---------------- -TotEng = -3356.8111 KinEng = 604.3476 Temp = 280.0360 -PotEng = -3961.1586 E_bond = 0.8874 E_angle = 2.2071 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.3946 -E_coul = 27018.5057 E_long = -31699.1534 Press = -518.2708 -Volume = 10847.6844 ----------------- Step 865000 ----- CPU = 4730.7516 (sec) ---------------- -TotEng = -3336.2457 KinEng = 641.8125 Temp = 297.3961 -PotEng = -3978.0582 E_bond = 0.5182 E_angle = 2.4374 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.2924 -E_coul = 26938.7115 E_long = -31695.0176 Press = 691.2574 -Volume = 10864.8508 ----------------- Step 870000 ----- CPU = 4758.3143 (sec) ---------------- -TotEng = -3287.6912 KinEng = 655.5411 Temp = 303.7575 -PotEng = -3943.2324 E_bond = 1.2653 E_angle = 2.2389 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.8111 -E_coul = 26983.7331 E_long = -31696.2808 Press = 602.2266 -Volume = 10952.3684 ----------------- Step 875000 ----- CPU = 4786.0211 (sec) ---------------- -TotEng = -3302.6988 KinEng = 634.6543 Temp = 294.0792 -PotEng = -3937.3531 E_bond = 1.1109 E_angle = 1.9110 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.9282 -E_coul = 27020.6188 E_long = -31693.9219 Press = -483.3578 -Volume = 11119.6363 ----------------- Step 880000 ----- CPU = 4813.7984 (sec) ---------------- -TotEng = -3301.8949 KinEng = 646.5954 Temp = 299.6124 -PotEng = -3948.4903 E_bond = 1.0064 E_angle = 0.6885 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.0609 -E_coul = 27018.4285 E_long = -31697.6746 Press = -140.7106 -Volume = 10964.6585 ----------------- Step 885000 ----- CPU = 4841.6419 (sec) ---------------- -TotEng = -3331.2164 KinEng = 639.9109 Temp = 296.5150 -PotEng = -3971.1274 E_bond = 0.2985 E_angle = 1.9349 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.4527 -E_coul = 26952.0329 E_long = -31692.8464 Press = 186.7991 -Volume = 11106.7627 ----------------- Step 890000 ----- CPU = 4869.4787 (sec) ---------------- -TotEng = -3266.5429 KinEng = 673.0280 Temp = 311.8604 -PotEng = -3939.5709 E_bond = 0.8094 E_angle = 0.5100 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.4430 -E_coul = 27071.3907 E_long = -31694.7239 Press = -1261.4741 -Volume = 10981.3405 ----------------- Step 895000 ----- CPU = 4897.1936 (sec) ---------------- -TotEng = -3226.5789 KinEng = 701.4012 Temp = 325.0077 -PotEng = -3927.9802 E_bond = 0.6393 E_angle = 2.4529 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.4506 -E_coul = 26971.2703 E_long = -31694.7933 Press = 1386.0314 -Volume = 10977.0769 +---------------- Step 800000 ----- CPU = 8708.1321 (sec) ---------------- +TotEng = -3317.6578 KinEng = 660.3748 Temp = 305.9973 +PotEng = -3978.0326 E_bond = 0.8814 E_angle = 1.2672 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.1933 +E_coul = 26926.1701 E_long = -31662.5446 Press = -34.5131 +Volume = 11205.6682 +---------------- Step 805000 ----- CPU = 8758.1541 (sec) ---------------- +TotEng = -3332.9215 KinEng = 679.3490 Temp = 314.7894 +PotEng = -4012.2705 E_bond = 2.1048 E_angle = 1.8758 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.0423 +E_coul = 26852.6233 E_long = -31665.9167 Press = 571.1158 +Volume = 11003.4667 +---------------- Step 810000 ----- CPU = 8808.2418 (sec) ---------------- +TotEng = -3266.2801 KinEng = 638.1016 Temp = 295.6766 +PotEng = -3904.3817 E_bond = 2.0581 E_angle = 1.5721 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.0435 +E_coul = 27033.0674 E_long = -31665.1229 Press = 111.3253 +Volume = 10980.8448 +---------------- Step 815000 ----- CPU = 8859.3118 (sec) ---------------- +TotEng = -3253.0459 KinEng = 641.3505 Temp = 297.1821 +PotEng = -3894.3964 E_bond = 1.3611 E_angle = 1.1607 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.7104 +E_coul = 27049.9738 E_long = -31667.6024 Press = -204.7702 +Volume = 11051.9439 +---------------- Step 820000 ----- CPU = 8909.9699 (sec) ---------------- +TotEng = -3289.5621 KinEng = 644.2179 Temp = 298.5107 +PotEng = -3933.7800 E_bond = 1.1378 E_angle = 1.5599 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.5496 +E_coul = 27034.4111 E_long = -31665.4384 Press = -788.4690 +Volume = 10849.2737 +---------------- Step 825000 ----- CPU = 8964.6537 (sec) ---------------- +TotEng = -3286.0739 KinEng = 649.4819 Temp = 300.9499 +PotEng = -3935.5558 E_bond = 1.7179 E_angle = 0.8364 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.7501 +E_coul = 27006.7819 E_long = -31665.6420 Press = -241.9896 +Volume = 10940.3191 +---------------- Step 830000 ----- CPU = 9020.3122 (sec) ---------------- +TotEng = -3311.7237 KinEng = 647.4047 Temp = 299.9874 +PotEng = -3959.1284 E_bond = 1.6569 E_angle = 1.6319 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.7823 +E_coul = 26943.3392 E_long = -31660.5387 Press = 422.2343 +Volume = 10879.2403 +---------------- Step 835000 ----- CPU = 9076.7958 (sec) ---------------- +TotEng = -3280.9665 KinEng = 640.5733 Temp = 296.8219 +PotEng = -3921.5399 E_bond = 0.1819 E_angle = 1.5042 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.6329 +E_coul = 26974.7181 E_long = -31662.5769 Press = 575.6034 +Volume = 11105.6055 +---------------- Step 840000 ----- CPU = 9130.4151 (sec) ---------------- +TotEng = -3365.6445 KinEng = 634.5896 Temp = 294.0493 +PotEng = -4000.2341 E_bond = 2.0537 E_angle = 1.7711 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.6895 +E_coul = 26889.0376 E_long = -31666.7860 Press = -41.2181 +Volume = 10982.1800 +---------------- Step 845000 ----- CPU = 9186.0726 (sec) ---------------- +TotEng = -3348.6792 KinEng = 629.5405 Temp = 291.7097 +PotEng = -3978.2197 E_bond = 1.7623 E_angle = 0.9769 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.5142 +E_coul = 26942.7725 E_long = -31667.2455 Press = -291.4493 +Volume = 10884.9279 +---------------- Step 850000 ----- CPU = 9241.2847 (sec) ---------------- +TotEng = -3326.2737 KinEng = 631.7493 Temp = 292.7331 +PotEng = -3958.0230 E_bond = 1.4359 E_angle = 0.9611 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.6207 +E_coul = 26971.2415 E_long = -31665.2822 Press = -477.1957 +Volume = 11046.1679 +---------------- Step 855000 ----- CPU = 9296.2487 (sec) ---------------- +TotEng = -3191.1594 KinEng = 682.8334 Temp = 316.4039 +PotEng = -3873.9927 E_bond = 3.5211 E_angle = 2.3278 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 662.3270 +E_coul = 27120.3070 E_long = -31662.4756 Press = -1082.1975 +Volume = 11008.8591 +---------------- Step 860000 ----- CPU = 9352.2058 (sec) ---------------- +TotEng = -3365.4292 KinEng = 612.8183 Temp = 283.9611 +PotEng = -3978.2475 E_bond = 2.1418 E_angle = 2.9215 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.2016 +E_coul = 26960.6095 E_long = -31665.1221 Press = -708.9923 +Volume = 10912.1950 +---------------- Step 865000 ----- CPU = 9407.3620 (sec) ---------------- +TotEng = -3249.8917 KinEng = 671.3411 Temp = 311.0788 +PotEng = -3921.2328 E_bond = 1.2789 E_angle = 1.5003 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.4725 +E_coul = 26972.5818 E_long = -31666.0664 Press = 766.6021 +Volume = 11089.4063 +---------------- Step 870000 ----- CPU = 9463.3365 (sec) ---------------- +TotEng = -3389.0156 KinEng = 649.8172 Temp = 301.1053 +PotEng = -4038.8328 E_bond = 1.2357 E_angle = 3.2640 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.9974 +E_coul = 26905.8526 E_long = -31665.1825 Press = -1366.3415 +Volume = 11028.6466 +---------------- Step 875000 ----- CPU = 9519.1459 (sec) ---------------- +TotEng = -3237.7195 KinEng = 665.3453 Temp = 308.3005 +PotEng = -3903.0649 E_bond = 0.1543 E_angle = 4.0153 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.1502 +E_coul = 27035.7109 E_long = -31664.0956 Press = 165.2728 +Volume = 10882.7358 +---------------- Step 880000 ----- CPU = 9574.0305 (sec) ---------------- +TotEng = -3256.2489 KinEng = 660.8910 Temp = 306.2365 +PotEng = -3917.1400 E_bond = 1.6521 E_angle = 2.2044 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.6439 +E_coul = 26996.0627 E_long = -31662.7030 Press = 690.4516 +Volume = 10796.1124 +---------------- Step 885000 ----- CPU = 9628.5043 (sec) ---------------- +TotEng = -3308.4596 KinEng = 675.9544 Temp = 313.2164 +PotEng = -3984.4140 E_bond = 1.8448 E_angle = 1.9232 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.0000 +E_coul = 26936.3344 E_long = -31665.5164 Press = -362.2359 +Volume = 10985.6408 +---------------- Step 890000 ----- CPU = 9684.5801 (sec) ---------------- +TotEng = -3332.5245 KinEng = 626.1488 Temp = 290.1381 +PotEng = -3958.6733 E_bond = 1.0339 E_angle = 1.3177 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.2218 +E_coul = 26981.6464 E_long = -31664.8931 Press = -637.8010 +Volume = 11080.9981 +---------------- Step 895000 ----- CPU = 9739.3480 (sec) ---------------- +TotEng = -3272.6303 KinEng = 680.5626 Temp = 315.3517 +PotEng = -3953.1928 E_bond = 1.2806 E_angle = 0.7942 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.3625 +E_coul = 26995.7713 E_long = -31665.4014 Press = -371.9193 +Volume = 10841.4869 adapt lambda = 0.55 q1 = -0.132 q2 = 0.033 ----------------- Step 900000 ----- CPU = 4924.9851 (sec) ---------------- -TotEng = -3312.1936 KinEng = 626.0833 Temp = 290.1077 -PotEng = -3938.2769 E_bond = 1.0771 E_angle = 1.2333 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.6329 -E_coul = 27006.8881 E_long = -31693.1084 Press = 235.4017 -Volume = 10879.3495 ----------------- Step 905000 ----- CPU = 4951.1405 (sec) ---------------- -TotEng = -3269.5724 KinEng = 647.4385 Temp = 300.0031 -PotEng = -3917.0109 E_bond = 0.3909 E_angle = 1.2848 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.3629 -E_coul = 27018.1343 E_long = -31696.1838 Press = 835.7695 -Volume = 10836.0582 ----------------- Step 910000 ----- CPU = 4977.3868 (sec) ---------------- -TotEng = -3259.7098 KinEng = 619.8806 Temp = 287.2336 -PotEng = -3879.5904 E_bond = 1.1693 E_angle = 0.9127 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.7481 -E_coul = 27105.0203 E_long = -31694.4408 Press = -267.7404 -Volume = 10986.2906 ----------------- Step 915000 ----- CPU = 5003.6379 (sec) ---------------- -TotEng = -3341.9220 KinEng = 658.8574 Temp = 305.2942 -PotEng = -4000.7794 E_bond = 1.4726 E_angle = 0.8096 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.7065 -E_coul = 26903.0517 E_long = -31691.8198 Press = 687.5198 -Volume = 10886.2840 ----------------- Step 920000 ----- CPU = 5030.2779 (sec) ---------------- -TotEng = -3314.5066 KinEng = 656.7345 Temp = 304.3105 -PotEng = -3971.2411 E_bond = 0.6578 E_angle = 1.4449 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.6482 -E_coul = 26945.6965 E_long = -31694.6885 Press = 630.1847 -Volume = 10869.9866 ----------------- Step 925000 ----- CPU = 5058.0896 (sec) ---------------- -TotEng = -3288.4747 KinEng = 665.8206 Temp = 308.5207 -PotEng = -3954.2953 E_bond = 1.0554 E_angle = 0.7692 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.8217 -E_coul = 27029.4972 E_long = -31697.4388 Press = -809.0469 -Volume = 11120.1189 ----------------- Step 930000 ----- CPU = 5085.5775 (sec) ---------------- -TotEng = -3352.6639 KinEng = 627.0933 Temp = 290.5757 -PotEng = -3979.7572 E_bond = 0.4325 E_angle = 0.4331 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.8530 -E_coul = 26925.6212 E_long = -31694.0970 Press = 863.2074 -Volume = 10927.3009 ----------------- Step 935000 ----- CPU = 5113.2056 (sec) ---------------- -TotEng = -3280.7395 KinEng = 679.4103 Temp = 314.8178 -PotEng = -3960.1499 E_bond = 1.1599 E_angle = 0.6663 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.7681 -E_coul = 26977.6971 E_long = -31694.4413 Press = 161.1885 -Volume = 11115.0598 ----------------- Step 940000 ----- CPU = 5140.6220 (sec) ---------------- -TotEng = -3300.4970 KinEng = 630.9986 Temp = 292.3853 -PotEng = -3931.4956 E_bond = 0.8688 E_angle = 1.1137 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.7836 -E_coul = 27033.2681 E_long = -31693.5298 Press = -475.6142 -Volume = 11062.6843 ----------------- Step 945000 ----- CPU = 5167.7945 (sec) ---------------- -TotEng = -3346.5608 KinEng = 616.6969 Temp = 285.7583 -PotEng = -3963.2577 E_bond = 0.3448 E_angle = 1.9115 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.3150 -E_coul = 26936.1655 E_long = -31698.9945 Press = 597.9085 -Volume = 11114.3826 ----------------- Step 950000 ----- CPU = 5195.1602 (sec) ---------------- -TotEng = -3313.8562 KinEng = 685.1862 Temp = 317.4942 -PotEng = -3999.0424 E_bond = 0.6345 E_angle = 1.1502 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.1055 -E_coul = 26974.9467 E_long = -31693.8792 Press = -1194.5242 -Volume = 11191.3655 ----------------- Step 955000 ----- CPU = 5223.2327 (sec) ---------------- -TotEng = -3329.6028 KinEng = 646.1704 Temp = 299.4154 -PotEng = -3975.7732 E_bond = 0.6317 E_angle = 0.9622 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.9271 -E_coul = 26972.4705 E_long = -31695.7647 Press = -269.3523 -Volume = 11128.2312 ----------------- Step 960000 ----- CPU = 5251.2350 (sec) ---------------- -TotEng = -3289.4357 KinEng = 647.6506 Temp = 300.1013 -PotEng = -3937.0863 E_bond = 0.7613 E_angle = 0.8934 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.8564 -E_coul = 27033.0068 E_long = -31696.6042 Press = 234.6366 -Volume = 10878.8053 ----------------- Step 965000 ----- CPU = 5278.8982 (sec) ---------------- -TotEng = -3288.1023 KinEng = 629.7627 Temp = 291.8126 -PotEng = -3917.8651 E_bond = 0.8472 E_angle = 0.6794 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.8736 -E_coul = 27064.8380 E_long = -31696.1033 Press = -141.6922 -Volume = 10926.9460 ----------------- Step 970000 ----- CPU = 5306.9641 (sec) ---------------- -TotEng = -3310.9365 KinEng = 650.0001 Temp = 301.1900 -PotEng = -3960.9366 E_bond = 0.9977 E_angle = 1.7178 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.4173 -E_coul = 27024.0667 E_long = -31695.1362 Press = -563.1140 -Volume = 10769.4456 ----------------- Step 975000 ----- CPU = 5336.1252 (sec) ---------------- -TotEng = -3324.1423 KinEng = 658.3141 Temp = 305.0424 -PotEng = -3982.4564 E_bond = 0.9179 E_angle = 1.8462 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.1133 -E_coul = 26974.0436 E_long = -31694.3775 Press = -637.7186 -Volume = 11228.7596 ----------------- Step 980000 ----- CPU = 5363.9663 (sec) ---------------- -TotEng = -3234.6135 KinEng = 674.2102 Temp = 312.4082 -PotEng = -3908.8237 E_bond = 0.3346 E_angle = 1.3397 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.4657 -E_coul = 27017.1859 E_long = -31693.1495 Press = 508.7792 -Volume = 11287.9131 ----------------- Step 985000 ----- CPU = 5391.3874 (sec) ---------------- -TotEng = -3281.0871 KinEng = 652.8081 Temp = 302.4912 -PotEng = -3933.8952 E_bond = 0.8022 E_angle = 0.5516 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.1461 -E_coul = 27015.7604 E_long = -31695.1556 Press = 497.8163 -Volume = 10855.7510 ----------------- Step 990000 ----- CPU = 5418.8590 (sec) ---------------- -TotEng = -3305.9913 KinEng = 641.3567 Temp = 297.1849 -PotEng = -3947.3480 E_bond = 0.0960 E_angle = 1.2520 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.8477 -E_coul = 27026.9163 E_long = -31692.4600 Press = -1001.2136 -Volume = 11204.4359 ----------------- Step 995000 ----- CPU = 5447.2089 (sec) ---------------- -TotEng = -3273.5222 KinEng = 683.8635 Temp = 316.8812 -PotEng = -3957.3857 E_bond = 0.2469 E_angle = 1.6182 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.2079 -E_coul = 27046.9720 E_long = -31695.4306 Press = -895.9458 -Volume = 10866.9412 +---------------- Step 900000 ----- CPU = 9793.9466 (sec) ---------------- +TotEng = -3287.3522 KinEng = 643.0845 Temp = 297.9855 +PotEng = -3930.4366 E_bond = 1.9985 E_angle = 1.6871 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.2581 +E_coul = 26951.8588 E_long = -31664.2392 Press = 722.8401 +Volume = 11152.5483 +---------------- Step 905000 ----- CPU = 9841.5464 (sec) ---------------- +TotEng = -3370.3196 KinEng = 619.7150 Temp = 287.1568 +PotEng = -3990.0346 E_bond = 1.8339 E_angle = 1.7531 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 798.4567 +E_coul = 26875.4682 E_long = -31667.5464 Press = 684.5065 +Volume = 11015.8804 +---------------- Step 910000 ----- CPU = 9899.2813 (sec) ---------------- +TotEng = -3309.2976 KinEng = 624.2328 Temp = 289.2502 +PotEng = -3933.5304 E_bond = 0.8315 E_angle = 1.6048 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.9992 +E_coul = 26998.8721 E_long = -31665.8381 Press = -399.0738 +Volume = 11057.5269 +---------------- Step 915000 ----- CPU = 9962.1459 (sec) ---------------- +TotEng = -3265.4891 KinEng = 661.2720 Temp = 306.4130 +PotEng = -3926.7611 E_bond = 1.6794 E_angle = 0.9346 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.4745 +E_coul = 26954.8070 E_long = -31666.6567 Press = 793.2156 +Volume = 11099.7355 +---------------- Step 920000 ----- CPU = 10025.7137 (sec) ---------------- +TotEng = -3335.6597 KinEng = 633.0741 Temp = 293.3470 +PotEng = -3968.7338 E_bond = 1.0441 E_angle = 2.2477 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.3745 +E_coul = 26935.3436 E_long = -31663.7437 Press = -69.0869 +Volume = 11051.1473 +---------------- Step 925000 ----- CPU = 10095.2497 (sec) ---------------- +TotEng = -3294.8925 KinEng = 632.0138 Temp = 292.8557 +PotEng = -3926.9062 E_bond = 1.1103 E_angle = 1.0049 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.7593 +E_coul = 27029.5561 E_long = -31665.3368 Press = -849.2438 +Volume = 11236.4984 +---------------- Step 930000 ----- CPU = 10162.3132 (sec) ---------------- +TotEng = -3258.8916 KinEng = 668.6191 Temp = 309.8175 +PotEng = -3927.5107 E_bond = 0.8862 E_angle = 1.4185 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.9323 +E_coul = 27035.7966 E_long = -31665.5442 Press = -552.5516 +Volume = 10903.0693 +---------------- Step 935000 ----- CPU = 10234.7029 (sec) ---------------- +TotEng = -3313.2419 KinEng = 618.3528 Temp = 286.5256 +PotEng = -3931.5947 E_bond = 0.9362 E_angle = 1.1101 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.0898 +E_coul = 27009.7808 E_long = -31662.5116 Press = -740.3286 +Volume = 11326.6494 +---------------- Step 940000 ----- CPU = 10304.4682 (sec) ---------------- +TotEng = -3337.2801 KinEng = 646.2990 Temp = 299.4751 +PotEng = -3983.5792 E_bond = 1.5981 E_angle = 1.6247 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.3551 +E_coul = 26895.4717 E_long = -31665.6288 Press = 943.2260 +Volume = 10822.6413 +---------------- Step 945000 ----- CPU = 10374.6474 (sec) ---------------- +TotEng = -3296.6019 KinEng = 653.7001 Temp = 302.9045 +PotEng = -3950.3019 E_bond = 0.6116 E_angle = 2.0789 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.2932 +E_coul = 26957.4862 E_long = -31664.7719 Press = 610.7976 +Volume = 10854.5830 +---------------- Step 950000 ----- CPU = 10442.5794 (sec) ---------------- +TotEng = -3261.1208 KinEng = 618.0470 Temp = 286.3839 +PotEng = -3879.1678 E_bond = 0.8113 E_angle = 0.6634 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.3904 +E_coul = 27100.1736 E_long = -31664.2066 Press = -1063.3434 +Volume = 11215.2781 +---------------- Step 955000 ----- CPU = 10512.4437 (sec) ---------------- +TotEng = -3282.9863 KinEng = 671.5056 Temp = 311.1550 +PotEng = -3954.4919 E_bond = 1.5368 E_angle = 2.5862 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 686.9191 +E_coul = 27020.0775 E_long = -31665.6116 Press = -820.9323 +Volume = 10864.0711 +---------------- Step 960000 ----- CPU = 10586.0247 (sec) ---------------- +TotEng = -3340.7438 KinEng = 631.3371 Temp = 292.5421 +PotEng = -3972.0809 E_bond = 0.4722 E_angle = 2.8778 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.3644 +E_coul = 26953.7722 E_long = -31664.5675 Press = -96.7401 +Volume = 10715.0648 +---------------- Step 965000 ----- CPU = 10637.2010 (sec) ---------------- +TotEng = -3264.3667 KinEng = 650.9972 Temp = 301.6521 +PotEng = -3915.3639 E_bond = 0.1994 E_angle = 0.7385 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 647.0529 +E_coul = 27102.0280 E_long = -31665.3827 Press = -1443.6548 +Volume = 10928.3512 +---------------- Step 970000 ----- CPU = 10689.4082 (sec) ---------------- +TotEng = -3283.1006 KinEng = 642.9409 Temp = 297.9190 +PotEng = -3926.0415 E_bond = 0.7103 E_angle = 1.3598 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.5008 +E_coul = 26999.9795 E_long = -31664.5919 Press = 552.8737 +Volume = 10810.1810 +---------------- Step 975000 ----- CPU = 10740.6866 (sec) ---------------- +TotEng = -3274.0848 KinEng = 658.7489 Temp = 305.2439 +PotEng = -3932.8337 E_bond = 0.9668 E_angle = 1.7328 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 804.2809 +E_coul = 26925.4995 E_long = -31665.3137 Press = 1206.7568 +Volume = 11079.7951 +---------------- Step 980000 ----- CPU = 10790.9306 (sec) ---------------- +TotEng = -3326.6945 KinEng = 664.3932 Temp = 307.8593 +PotEng = -3991.0877 E_bond = 0.8620 E_angle = 1.3163 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.1728 +E_coul = 26912.7531 E_long = -31664.1919 Press = -18.2000 +Volume = 11065.6873 +---------------- Step 985000 ----- CPU = 10845.7231 (sec) ---------------- +TotEng = -3330.5305 KinEng = 666.7944 Temp = 308.9719 +PotEng = -3997.3249 E_bond = 1.1301 E_angle = 0.8610 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 803.6726 +E_coul = 26863.8192 E_long = -31666.8077 Press = 617.7523 +Volume = 11055.5576 +---------------- Step 990000 ----- CPU = 10900.7965 (sec) ---------------- +TotEng = -3307.6511 KinEng = 611.4331 Temp = 283.3192 +PotEng = -3919.0842 E_bond = 1.4253 E_angle = 1.5687 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.2939 +E_coul = 26992.2074 E_long = -31665.5795 Press = 63.2855 +Volume = 11085.5373 +---------------- Step 995000 ----- CPU = 10956.4268 (sec) ---------------- +TotEng = -3358.9126 KinEng = 628.9095 Temp = 291.4173 +PotEng = -3987.8221 E_bond = 0.1683 E_angle = 1.0427 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.1560 +E_coul = 26896.9981 E_long = -31666.1872 Press = 279.7070 +Volume = 11075.3062 adapt lambda = 0.5 q1 = -0.12 q2 = 0.03 ----------------- Step 1000000 ----- CPU = 5475.0357 (sec) ---------------- -TotEng = -3296.2655 KinEng = 638.8819 Temp = 296.0382 -PotEng = -3935.1473 E_bond = 1.1933 E_angle = 1.1625 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.6961 -E_coul = 27041.9430 E_long = -31696.1423 Press = -132.6999 -Volume = 10887.9241 ----------------- Step 1005000 ----- CPU = 5501.2983 (sec) ---------------- -TotEng = -3274.9529 KinEng = 650.8662 Temp = 301.5913 -PotEng = -3925.8191 E_bond = 0.4248 E_angle = 2.1567 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.1438 -E_coul = 27048.2309 E_long = -31695.7752 Press = 0.4108 -Volume = 10802.5240 ----------------- Step 1010000 ----- CPU = 5527.3598 (sec) ---------------- -TotEng = -3304.3721 KinEng = 640.2677 Temp = 296.6803 -PotEng = -3944.6399 E_bond = 0.8315 E_angle = 2.9513 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.4652 -E_coul = 27005.7119 E_long = -31695.5997 Press = -64.4707 -Volume = 11196.5312 ----------------- Step 1015000 ----- CPU = 5553.4994 (sec) ---------------- -TotEng = -3377.4192 KinEng = 612.3764 Temp = 283.7563 -PotEng = -3989.7956 E_bond = 0.5105 E_angle = 1.1537 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.8854 -E_coul = 26951.8016 E_long = -31696.1468 Press = 177.1126 -Volume = 10736.0232 ----------------- Step 1020000 ----- CPU = 5579.6367 (sec) ---------------- -TotEng = -3261.8392 KinEng = 668.7391 Temp = 309.8731 -PotEng = -3930.5783 E_bond = 1.4779 E_angle = 1.2136 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.4257 -E_coul = 27013.2148 E_long = -31693.9103 Press = -627.7881 -Volume = 11607.3630 ----------------- Step 1025000 ----- CPU = 5606.9681 (sec) ---------------- -TotEng = -3284.1309 KinEng = 647.4651 Temp = 300.0154 -PotEng = -3931.5961 E_bond = 1.3715 E_angle = 1.0437 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.3673 -E_coul = 26995.0999 E_long = -31694.4785 Press = 908.2514 -Volume = 10889.5923 ----------------- Step 1030000 ----- CPU = 5634.9931 (sec) ---------------- -TotEng = -3279.3084 KinEng = 602.8468 Temp = 279.3406 -PotEng = -3882.1552 E_bond = 0.4863 E_angle = 1.0688 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.1068 -E_coul = 27060.0066 E_long = -31692.8238 Press = 343.0063 -Volume = 11115.0315 ----------------- Step 1035000 ----- CPU = 5663.4292 (sec) ---------------- -TotEng = -3306.9866 KinEng = 640.1626 Temp = 296.6316 -PotEng = -3947.1492 E_bond = 0.3087 E_angle = 1.0253 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.7787 -E_coul = 27022.1229 E_long = -31695.3848 Press = -531.9147 -Volume = 11070.0815 ----------------- Step 1040000 ----- CPU = 5691.1104 (sec) ---------------- -TotEng = -3377.2811 KinEng = 660.1979 Temp = 305.9153 -PotEng = -4037.4790 E_bond = 0.6357 E_angle = 0.5782 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.5235 -E_coul = 26916.6787 E_long = -31697.8950 Press = -501.6576 -Volume = 10802.6632 ----------------- Step 1045000 ----- CPU = 5719.0048 (sec) ---------------- -TotEng = -3261.2247 KinEng = 666.7437 Temp = 308.9485 -PotEng = -3927.9684 E_bond = 0.4041 E_angle = 0.9185 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.0300 -E_coul = 27055.3931 E_long = -31693.7141 Press = -265.2374 -Volume = 10985.2320 ----------------- Step 1050000 ----- CPU = 5746.8117 (sec) ---------------- -TotEng = -3263.7081 KinEng = 670.0555 Temp = 310.4830 -PotEng = -3933.7636 E_bond = 0.2667 E_angle = 0.5385 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.7412 -E_coul = 27022.2885 E_long = -31696.5984 Press = 499.8930 -Volume = 10946.5772 ----------------- Step 1055000 ----- CPU = 5774.7581 (sec) ---------------- -TotEng = -3307.9931 KinEng = 633.5333 Temp = 293.5598 -PotEng = -3941.5263 E_bond = 1.2018 E_angle = 0.7015 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.2093 -E_coul = 26976.3404 E_long = -31693.9793 Press = 1332.9812 -Volume = 10691.2076 ----------------- Step 1060000 ----- CPU = 5802.5355 (sec) ---------------- -TotEng = -3324.0435 KinEng = 631.8216 Temp = 292.7666 -PotEng = -3955.8650 E_bond = 0.7449 E_angle = 0.5605 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.2444 -E_coul = 27013.3714 E_long = -31694.7863 Press = -761.1404 -Volume = 11032.1955 ----------------- Step 1065000 ----- CPU = 5830.6772 (sec) ---------------- -TotEng = -3262.2758 KinEng = 660.6425 Temp = 306.1214 -PotEng = -3922.9183 E_bond = 0.9320 E_angle = 0.8449 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.3094 -E_coul = 27043.3701 E_long = -31696.3746 Press = 477.7757 -Volume = 10658.2586 ----------------- Step 1070000 ----- CPU = 5858.3096 (sec) ---------------- -TotEng = -3294.5752 KinEng = 656.9539 Temp = 304.4122 -PotEng = -3951.5290 E_bond = 0.8073 E_angle = 2.0970 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.3096 -E_coul = 27029.7429 E_long = -31697.4858 Press = -447.8931 -Volume = 10874.2356 ----------------- Step 1075000 ----- CPU = 5886.4859 (sec) ---------------- -TotEng = -3302.9311 KinEng = 655.3783 Temp = 303.6821 -PotEng = -3958.3093 E_bond = 0.7108 E_angle = 1.3775 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.9456 -E_coul = 27035.6816 E_long = -31697.0248 Press = -913.1596 -Volume = 11024.0874 ----------------- Step 1080000 ----- CPU = 5914.3516 (sec) ---------------- -TotEng = -3289.9715 KinEng = 651.8641 Temp = 302.0537 -PotEng = -3941.8356 E_bond = 0.7244 E_angle = 1.1635 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.1603 -E_coul = 26971.6823 E_long = -31694.5661 Press = 750.1701 -Volume = 11050.1684 ----------------- Step 1085000 ----- CPU = 5942.4669 (sec) ---------------- -TotEng = -3290.4534 KinEng = 632.1725 Temp = 292.9292 -PotEng = -3922.6259 E_bond = 0.8302 E_angle = 1.8692 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.6715 -E_coul = 27047.9429 E_long = -31691.9397 Press = -307.5454 -Volume = 11060.4265 ----------------- Step 1090000 ----- CPU = 5970.4513 (sec) ---------------- -TotEng = -3297.5488 KinEng = 648.1566 Temp = 300.3358 -PotEng = -3945.7054 E_bond = 1.0991 E_angle = 0.3624 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.3183 -E_coul = 27006.0864 E_long = -31697.5715 Press = 431.0118 -Volume = 10818.5469 ----------------- Step 1095000 ----- CPU = 5998.9753 (sec) ---------------- -TotEng = -3320.1810 KinEng = 651.6197 Temp = 301.9405 -PotEng = -3971.8008 E_bond = 0.6051 E_angle = 0.6326 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.2304 -E_coul = 26994.8722 E_long = -31696.1411 Press = -657.7104 -Volume = 11126.0712 +---------------- Step 1000000 ----- CPU = 11011.5973 (sec) ---------------- +TotEng = -3249.3715 KinEng = 673.5416 Temp = 312.0984 +PotEng = -3922.9131 E_bond = 0.2865 E_angle = 2.5604 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 663.7729 +E_coul = 27076.9963 E_long = -31666.5292 Press = -1748.2086 +Volume = 11346.3701 +---------------- Step 1005000 ----- CPU = 11063.1888 (sec) ---------------- +TotEng = -3285.6316 KinEng = 645.5202 Temp = 299.1141 +PotEng = -3931.1517 E_bond = 0.9671 E_angle = 0.2544 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 815.0697 +E_coul = 26916.8619 E_long = -31664.3048 Press = 1197.1626 +Volume = 11111.6392 +---------------- Step 1010000 ----- CPU = 11115.5566 (sec) ---------------- +TotEng = -3316.8760 KinEng = 685.4787 Temp = 317.6297 +PotEng = -4002.3547 E_bond = 0.7499 E_angle = 2.4804 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 821.8793 +E_coul = 26836.8882 E_long = -31664.3525 Press = 1068.2917 +Volume = 11162.1165 +---------------- Step 1015000 ----- CPU = 11165.4081 (sec) ---------------- +TotEng = -3328.3241 KinEng = 639.9667 Temp = 296.5408 +PotEng = -3968.2909 E_bond = 0.4441 E_angle = 1.5255 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.9381 +E_coul = 26907.2854 E_long = -31664.4840 Press = 590.4589 +Volume = 11028.8069 +---------------- Step 1020000 ----- CPU = 11214.5589 (sec) ---------------- +TotEng = -3288.2008 KinEng = 674.9662 Temp = 312.7585 +PotEng = -3963.1669 E_bond = 0.6989 E_angle = 0.9408 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.6015 +E_coul = 26945.7670 E_long = -31661.1750 Press = -5.1783 +Volume = 10932.4982 +---------------- Step 1025000 ----- CPU = 11270.3394 (sec) ---------------- +TotEng = -3352.1076 KinEng = 625.2373 Temp = 289.7157 +PotEng = -3977.3449 E_bond = 0.6736 E_angle = 2.4546 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.3227 +E_coul = 26940.5713 E_long = -31663.3670 Press = -468.6671 +Volume = 11223.0716 +---------------- Step 1030000 ----- CPU = 11325.1601 (sec) ---------------- +TotEng = -3311.9576 KinEng = 669.3700 Temp = 310.1654 +PotEng = -3981.3276 E_bond = 0.6434 E_angle = 2.4411 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.6767 +E_coul = 26910.3717 E_long = -31663.4604 Press = 431.1466 +Volume = 10822.9288 +---------------- Step 1035000 ----- CPU = 11381.0111 (sec) ---------------- +TotEng = -3269.8227 KinEng = 650.4411 Temp = 301.3943 +PotEng = -3920.2638 E_bond = 0.5307 E_angle = 0.9920 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.7101 +E_coul = 26995.9658 E_long = -31665.4624 Press = 123.4461 +Volume = 11194.4145 +---------------- Step 1040000 ----- CPU = 11435.2429 (sec) ---------------- +TotEng = -3332.4590 KinEng = 630.5654 Temp = 292.1846 +PotEng = -3963.0244 E_bond = 0.4747 E_angle = 1.3277 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.5842 +E_coul = 26944.6726 E_long = -31664.0836 Press = 329.6698 +Volume = 10874.3576 +---------------- Step 1045000 ----- CPU = 11492.0060 (sec) ---------------- +TotEng = -3325.3897 KinEng = 648.3697 Temp = 300.4345 +PotEng = -3973.7594 E_bond = 0.5389 E_angle = 0.5735 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.8304 +E_coul = 26924.6986 E_long = -31663.4008 Press = 485.5078 +Volume = 10860.9692 +---------------- Step 1050000 ----- CPU = 11548.0786 (sec) ---------------- +TotEng = -3315.1890 KinEng = 661.9070 Temp = 306.7073 +PotEng = -3977.0959 E_bond = 0.1604 E_angle = 0.6996 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 815.4054 +E_coul = 26872.4821 E_long = -31665.8435 Press = 1252.8253 +Volume = 11096.7140 +---------------- Step 1055000 ----- CPU = 11603.2117 (sec) ---------------- +TotEng = -3305.2111 KinEng = 652.4702 Temp = 302.3346 +PotEng = -3957.6813 E_bond = 0.4000 E_angle = 1.3232 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.1551 +E_coul = 26939.4366 E_long = -31664.9963 Press = 727.7647 +Volume = 10929.2182 +---------------- Step 1060000 ----- CPU = 11659.0197 (sec) ---------------- +TotEng = -3333.8170 KinEng = 609.5008 Temp = 282.4239 +PotEng = -3943.3178 E_bond = 0.4620 E_angle = 1.0044 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 811.9281 +E_coul = 26907.8510 E_long = -31664.5633 Press = 1174.8371 +Volume = 11108.6545 +---------------- Step 1065000 ----- CPU = 11712.8354 (sec) ---------------- +TotEng = -3258.5067 KinEng = 637.5217 Temp = 295.4079 +PotEng = -3896.0284 E_bond = 0.7814 E_angle = 1.8644 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.8507 +E_coul = 27016.5841 E_long = -31666.1091 Press = 693.2430 +Volume = 10996.7265 +---------------- Step 1070000 ----- CPU = 11768.0538 (sec) ---------------- +TotEng = -3283.6435 KinEng = 642.6121 Temp = 297.7666 +PotEng = -3926.2556 E_bond = 0.6595 E_angle = 1.4431 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 686.4677 +E_coul = 27049.3202 E_long = -31664.1461 Press = -840.5038 +Volume = 10847.1859 +---------------- Step 1075000 ----- CPU = 11822.7801 (sec) ---------------- +TotEng = -3317.2159 KinEng = 676.0771 Temp = 313.2733 +PotEng = -3993.2930 E_bond = 1.0984 E_angle = 1.6790 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.9786 +E_coul = 26897.8973 E_long = -31664.9462 Press = 597.5868 +Volume = 10902.9971 +---------------- Step 1080000 ----- CPU = 11877.9121 (sec) ---------------- +TotEng = -3304.6829 KinEng = 647.6254 Temp = 300.0896 +PotEng = -3952.3083 E_bond = 0.3339 E_angle = 2.0025 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.9633 +E_coul = 26972.1460 E_long = -31664.7540 Press = 227.4272 +Volume = 10803.2288 +---------------- Step 1085000 ----- CPU = 11934.0399 (sec) ---------------- +TotEng = -3306.4407 KinEng = 621.9441 Temp = 288.1897 +PotEng = -3928.3847 E_bond = 0.9784 E_angle = 1.0330 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.0986 +E_coul = 27006.7749 E_long = -31663.2697 Press = -200.4248 +Volume = 10907.4840 +---------------- Step 1090000 ----- CPU = 11988.5105 (sec) ---------------- +TotEng = -3352.5099 KinEng = 633.3434 Temp = 293.4718 +PotEng = -3985.8532 E_bond = 0.3831 E_angle = 3.1206 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.5835 +E_coul = 26917.8473 E_long = -31664.7878 Press = -36.9325 +Volume = 10931.4712 +---------------- Step 1095000 ----- CPU = 12044.5633 (sec) ---------------- +TotEng = -3317.3873 KinEng = 630.4596 Temp = 292.1355 +PotEng = -3947.8469 E_bond = 1.2398 E_angle = 1.2697 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.8354 +E_coul = 26970.4851 E_long = -31663.6769 Press = -206.2655 +Volume = 11016.5311 adapt lambda = 0.45 q1 = -0.108 q2 = 0.027 ----------------- Step 1100000 ----- CPU = 6026.9369 (sec) ---------------- -TotEng = -3343.0100 KinEng = 612.9768 Temp = 284.0346 -PotEng = -3955.9868 E_bond = 0.3760 E_angle = 2.5662 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.6723 -E_coul = 27022.3124 E_long = -31694.9137 Press = -764.2618 -Volume = 11200.4136 ----------------- Step 1105000 ----- CPU = 6052.8205 (sec) ---------------- -TotEng = -3349.6626 KinEng = 629.0016 Temp = 291.4600 -PotEng = -3978.6643 E_bond = 0.9333 E_angle = 2.6912 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.7758 -E_coul = 26973.6123 E_long = -31694.6768 Press = -501.6489 -Volume = 10936.6270 ----------------- Step 1110000 ----- CPU = 6078.6139 (sec) ---------------- -TotEng = -3292.2912 KinEng = 634.4623 Temp = 293.9902 -PotEng = -3926.7535 E_bond = 1.7831 E_angle = 1.4894 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.0458 -E_coul = 27067.2840 E_long = -31691.3558 Press = -964.4117 -Volume = 11112.4021 ----------------- Step 1115000 ----- CPU = 6105.0843 (sec) ---------------- -TotEng = -3241.8365 KinEng = 666.9189 Temp = 309.0296 -PotEng = -3908.7554 E_bond = 1.0831 E_angle = 1.9588 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.1232 -E_coul = 27044.1006 E_long = -31696.0211 Press = 437.7309 -Volume = 10988.0254 ----------------- Step 1120000 ----- CPU = 6130.9779 (sec) ---------------- -TotEng = -3289.5660 KinEng = 668.1512 Temp = 309.6007 -PotEng = -3957.7172 E_bond = 1.4795 E_angle = 1.0472 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.0776 -E_coul = 26962.0610 E_long = -31693.3824 Press = 648.6388 -Volume = 10877.4603 ----------------- Step 1125000 ----- CPU = 6159.2767 (sec) ---------------- -TotEng = -3283.6127 KinEng = 663.3633 Temp = 307.3821 -PotEng = -3946.9760 E_bond = 0.8431 E_angle = 1.9178 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.2196 -E_coul = 27015.2721 E_long = -31695.2287 Press = -262.9660 -Volume = 11063.7889 ----------------- Step 1130000 ----- CPU = 6187.1317 (sec) ---------------- -TotEng = -3241.0721 KinEng = 659.8300 Temp = 305.7449 -PotEng = -3900.9021 E_bond = 1.5027 E_angle = 1.3677 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.8407 -E_coul = 27051.9313 E_long = -31693.5445 Press = 248.0902 -Volume = 11012.5468 ----------------- Step 1135000 ----- CPU = 6214.9906 (sec) ---------------- -TotEng = -3375.7369 KinEng = 617.5565 Temp = 286.1566 -PotEng = -3993.2933 E_bond = 1.5135 E_angle = 0.9208 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.6894 -E_coul = 26913.0916 E_long = -31697.5087 Press = 867.3764 -Volume = 10642.2709 ----------------- Step 1140000 ----- CPU = 6243.1339 (sec) ---------------- -TotEng = -3376.0502 KinEng = 627.3341 Temp = 290.6873 -PotEng = -4003.3843 E_bond = 0.6092 E_angle = 1.4592 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.0354 -E_coul = 26952.6050 E_long = -31696.0932 Press = -319.0859 -Volume = 10859.0237 ----------------- Step 1145000 ----- CPU = 6270.3575 (sec) ---------------- -TotEng = -3304.6743 KinEng = 641.8643 Temp = 297.4201 -PotEng = -3946.5386 E_bond = 0.6666 E_angle = 0.4645 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.4155 -E_coul = 26983.1563 E_long = -31692.2415 Press = 598.2008 -Volume = 10917.8041 ----------------- Step 1150000 ----- CPU = 6298.0812 (sec) ---------------- -TotEng = -3297.5103 KinEng = 632.3970 Temp = 293.0332 -PotEng = -3929.9072 E_bond = 1.8131 E_angle = 1.0486 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.0442 -E_coul = 27010.8459 E_long = -31694.6590 Press = 256.3287 -Volume = 11027.2262 ----------------- Step 1155000 ----- CPU = 6326.0671 (sec) ---------------- -TotEng = -3315.3667 KinEng = 628.3157 Temp = 291.1421 -PotEng = -3943.6824 E_bond = 1.3123 E_angle = 1.7312 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.3185 -E_coul = 26991.3847 E_long = -31693.4292 Press = 448.3079 -Volume = 10915.4752 ----------------- Step 1160000 ----- CPU = 6353.2267 (sec) ---------------- -TotEng = -3300.5873 KinEng = 650.4501 Temp = 301.3985 -PotEng = -3951.0374 E_bond = 0.6260 E_angle = 1.3427 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.1325 -E_coul = 26984.0583 E_long = -31696.1970 Press = 190.8053 -Volume = 10987.6334 ----------------- Step 1165000 ----- CPU = 6380.5794 (sec) ---------------- -TotEng = -3273.5977 KinEng = 644.6462 Temp = 298.7092 -PotEng = -3918.2439 E_bond = 0.6685 E_angle = 1.0933 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.3362 -E_coul = 27031.5415 E_long = -31693.8833 Press = -345.1881 -Volume = 11187.9818 ----------------- Step 1170000 ----- CPU = 6407.7613 (sec) ---------------- -TotEng = -3308.3642 KinEng = 625.0951 Temp = 289.6498 -PotEng = -3933.4593 E_bond = 1.0713 E_angle = 1.1871 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.4167 -E_coul = 26970.4844 E_long = -31691.6188 Press = 706.7337 -Volume = 11261.9859 ----------------- Step 1175000 ----- CPU = 6435.3098 (sec) ---------------- -TotEng = -3302.6498 KinEng = 632.9887 Temp = 293.3074 -PotEng = -3935.6385 E_bond = 1.1297 E_angle = 1.4175 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.3090 -E_coul = 27062.0354 E_long = -31697.5301 Press = -1230.2302 -Volume = 11363.0202 ----------------- Step 1180000 ----- CPU = 6463.0777 (sec) ---------------- -TotEng = -3308.7158 KinEng = 620.1626 Temp = 287.3642 -PotEng = -3928.8784 E_bond = 0.9493 E_angle = 0.6295 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.0858 -E_coul = 27019.3739 E_long = -31696.9169 Press = 95.1147 -Volume = 10949.6017 ----------------- Step 1185000 ----- CPU = 6490.5265 (sec) ---------------- -TotEng = -3352.2289 KinEng = 616.6951 Temp = 285.7575 -PotEng = -3968.9240 E_bond = 0.5251 E_angle = 1.0609 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.2099 -E_coul = 26974.8810 E_long = -31695.6009 Press = -23.4530 -Volume = 11088.3933 ----------------- Step 1190000 ----- CPU = 6518.3518 (sec) ---------------- -TotEng = -3339.9325 KinEng = 654.4149 Temp = 303.2357 -PotEng = -3994.3473 E_bond = 1.0102 E_angle = 0.9210 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.4230 -E_coul = 26967.0692 E_long = -31694.7708 Press = -807.0512 -Volume = 11022.0607 ----------------- Step 1195000 ----- CPU = 6546.8653 (sec) ---------------- -TotEng = -3337.9707 KinEng = 616.0344 Temp = 285.4513 -PotEng = -3954.0051 E_bond = 1.4417 E_angle = 1.7868 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.1733 -E_coul = 27026.4716 E_long = -31695.8785 Press = -1032.0712 -Volume = 11187.4679 +---------------- Step 1100000 ----- CPU = 12100.9998 (sec) ---------------- +TotEng = -3276.1436 KinEng = 673.2826 Temp = 311.9784 +PotEng = -3949.4263 E_bond = 0.8810 E_angle = 0.7578 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.7699 +E_coul = 27009.9884 E_long = -31665.8233 Press = -1149.3154 +Volume = 11326.9701 +---------------- Step 1105000 ----- CPU = 12154.0515 (sec) ---------------- +TotEng = -3366.1812 KinEng = 610.4045 Temp = 282.8426 +PotEng = -3976.5857 E_bond = 0.5441 E_angle = 2.2203 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.2797 +E_coul = 26964.1007 E_long = -31665.7306 Press = -1060.2876 +Volume = 11076.7275 +---------------- Step 1110000 ----- CPU = 12204.2820 (sec) ---------------- +TotEng = -3316.9948 KinEng = 671.6538 Temp = 311.2237 +PotEng = -3988.6487 E_bond = 0.5790 E_angle = 1.4657 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 823.4047 +E_coul = 26851.9631 E_long = -31666.0612 Press = 1273.8271 +Volume = 10933.8288 +---------------- Step 1115000 ----- CPU = 12255.2200 (sec) ---------------- +TotEng = -3281.8360 KinEng = 667.1677 Temp = 309.1449 +PotEng = -3949.0036 E_bond = 0.7047 E_angle = 1.7214 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.5957 +E_coul = 27020.5454 E_long = -31665.5708 Press = -836.2509 +Volume = 10940.4969 +---------------- Step 1120000 ----- CPU = 12306.5549 (sec) ---------------- +TotEng = -3239.4353 KinEng = 688.7849 Temp = 319.1617 +PotEng = -3928.2202 E_bond = 0.4390 E_angle = 2.7589 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.5946 +E_coul = 27041.5560 E_long = -31664.5687 Press = -850.1491 +Volume = 11115.4660 +---------------- Step 1125000 ----- CPU = 12361.5672 (sec) ---------------- +TotEng = -3308.9917 KinEng = 646.2402 Temp = 299.4478 +PotEng = -3955.2319 E_bond = 0.9758 E_angle = 2.2347 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.8308 +E_coul = 26936.7944 E_long = -31665.0676 Press = 498.9926 +Volume = 11013.3418 +---------------- Step 1130000 ----- CPU = 12416.1919 (sec) ---------------- +TotEng = -3269.5937 KinEng = 672.9609 Temp = 311.8293 +PotEng = -3942.5545 E_bond = 0.7888 E_angle = 1.2861 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.3387 +E_coul = 26978.5305 E_long = -31664.4985 Press = 255.9463 +Volume = 10903.7730 +---------------- Step 1135000 ----- CPU = 12470.8373 (sec) ---------------- +TotEng = -3296.8318 KinEng = 643.4640 Temp = 298.1614 +PotEng = -3940.2958 E_bond = 0.6964 E_angle = 2.4700 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.4407 +E_coul = 27014.1533 E_long = -31666.0562 Press = -888.4724 +Volume = 11123.8611 +---------------- Step 1140000 ----- CPU = 12525.1141 (sec) ---------------- +TotEng = -3292.0850 KinEng = 666.0457 Temp = 308.6251 +PotEng = -3958.1307 E_bond = 0.7302 E_angle = 1.9448 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.2660 +E_coul = 26923.2989 E_long = -31665.3706 Press = 631.8580 +Volume = 11067.2610 +---------------- Step 1145000 ----- CPU = 12580.8015 (sec) ---------------- +TotEng = -3298.2121 KinEng = 636.2467 Temp = 294.8171 +PotEng = -3934.4589 E_bond = 1.2030 E_angle = 1.1658 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.5912 +E_coul = 27001.7286 E_long = -31666.1474 Press = -150.9525 +Volume = 11056.7040 +---------------- Step 1150000 ----- CPU = 12634.9695 (sec) ---------------- +TotEng = -3306.8099 KinEng = 639.1609 Temp = 296.1675 +PotEng = -3945.9709 E_bond = 0.9503 E_angle = 1.7458 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.4883 +E_coul = 26976.5785 E_long = -31666.7338 Press = 75.0324 +Volume = 10989.8439 +---------------- Step 1155000 ----- CPU = 12690.5270 (sec) ---------------- +TotEng = -3321.5562 KinEng = 652.6930 Temp = 302.4378 +PotEng = -3974.2492 E_bond = 0.2294 E_angle = 1.6867 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 822.7962 +E_coul = 26865.1001 E_long = -31664.0616 Press = 1644.7966 +Volume = 10834.1340 +---------------- Step 1160000 ----- CPU = 12746.5672 (sec) ---------------- +TotEng = -3327.8587 KinEng = 627.6662 Temp = 290.8411 +PotEng = -3955.5249 E_bond = 0.8713 E_angle = 1.4027 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.1656 +E_coul = 26968.7725 E_long = -31664.7369 Press = -340.6814 +Volume = 11184.5222 +---------------- Step 1165000 ----- CPU = 12801.7668 (sec) ---------------- +TotEng = -3297.0193 KinEng = 665.3282 Temp = 308.2926 +PotEng = -3962.3475 E_bond = 0.4746 E_angle = 1.9210 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.2461 +E_coul = 26996.8346 E_long = -31665.8238 Press = -434.2216 +Volume = 10811.6269 +---------------- Step 1170000 ----- CPU = 12858.1288 (sec) ---------------- +TotEng = -3289.2071 KinEng = 645.1497 Temp = 298.9425 +PotEng = -3934.3569 E_bond = 0.9736 E_angle = 1.6426 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.1328 +E_coul = 27021.1445 E_long = -31661.2504 Press = -855.5074 +Volume = 11061.0402 +---------------- Step 1175000 ----- CPU = 12913.7394 (sec) ---------------- +TotEng = -3302.3715 KinEng = 631.3422 Temp = 292.5445 +PotEng = -3933.7137 E_bond = 0.3814 E_angle = 3.0523 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.3586 +E_coul = 27019.9245 E_long = -31666.4305 Press = -546.2675 +Volume = 10947.2537 +---------------- Step 1180000 ----- CPU = 12968.3645 (sec) ---------------- +TotEng = -3274.1990 KinEng = 661.7559 Temp = 306.6373 +PotEng = -3935.9549 E_bond = 0.5817 E_angle = 0.9059 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 677.8906 +E_coul = 27049.8651 E_long = -31665.1981 Press = -990.0578 +Volume = 10856.2007 +---------------- Step 1185000 ----- CPU = 13024.0013 (sec) ---------------- +TotEng = -3278.5213 KinEng = 641.3178 Temp = 297.1669 +PotEng = -3919.8391 E_bond = 0.9281 E_angle = 2.3474 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.4814 +E_coul = 27035.2778 E_long = -31664.8738 Press = -396.9961 +Volume = 10990.8550 +---------------- Step 1190000 ----- CPU = 13079.8904 (sec) ---------------- +TotEng = -3249.8149 KinEng = 666.4513 Temp = 308.8130 +PotEng = -3916.2662 E_bond = 1.0147 E_angle = 2.4374 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.4635 +E_coul = 27012.6661 E_long = -31665.8478 Press = -98.1065 +Volume = 11027.0569 +---------------- Step 1195000 ----- CPU = 13136.0484 (sec) ---------------- +TotEng = -3242.8523 KinEng = 640.4073 Temp = 296.7450 +PotEng = -3883.2596 E_bond = 0.2552 E_angle = 1.7931 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 677.3324 +E_coul = 27103.3857 E_long = -31666.0261 Press = -1082.7015 +Volume = 11157.8401 adapt lambda = 0.4 q1 = -0.096 q2 = 0.024 ----------------- Step 1200000 ----- CPU = 6574.3225 (sec) ---------------- -TotEng = -3295.5942 KinEng = 647.9350 Temp = 300.2331 -PotEng = -3943.5292 E_bond = 0.9713 E_angle = 1.9338 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.0100 -E_coul = 27003.6963 E_long = -31695.1407 Press = -214.3906 -Volume = 11054.8027 ----------------- Step 1205000 ----- CPU = 6600.2316 (sec) ---------------- -TotEng = -3324.1367 KinEng = 641.7418 Temp = 297.3634 -PotEng = -3965.8784 E_bond = 1.6221 E_angle = 1.3727 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.7596 -E_coul = 27004.7309 E_long = -31693.3638 Press = -712.9115 -Volume = 10914.0572 ----------------- Step 1210000 ----- CPU = 6626.1756 (sec) ---------------- -TotEng = -3312.5056 KinEng = 612.7555 Temp = 283.9320 -PotEng = -3925.2612 E_bond = 0.6794 E_angle = 3.0039 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.4074 -E_coul = 26993.2093 E_long = -31692.5612 Press = 374.9037 -Volume = 11082.4131 ----------------- Step 1215000 ----- CPU = 6652.3257 (sec) ---------------- -TotEng = -3340.3554 KinEng = 632.4787 Temp = 293.0711 -PotEng = -3972.8341 E_bond = 1.1370 E_angle = 0.9645 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.4382 -E_coul = 26961.2427 E_long = -31692.6166 Press = -30.0350 -Volume = 10941.0708 ----------------- Step 1220000 ----- CPU = 6677.9913 (sec) ---------------- -TotEng = -3270.9061 KinEng = 653.6911 Temp = 302.9003 -PotEng = -3924.5972 E_bond = 1.6036 E_angle = 0.9444 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.9982 -E_coul = 27053.1843 E_long = -31696.3277 Press = -66.0629 -Volume = 10819.1004 ----------------- Step 1225000 ----- CPU = 6705.6940 (sec) ---------------- -TotEng = -3284.9256 KinEng = 691.4105 Temp = 320.3783 -PotEng = -3976.3360 E_bond = 2.4525 E_angle = 0.9617 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.1953 -E_coul = 27003.5796 E_long = -31694.5252 Press = -727.4574 -Volume = 11118.5882 ----------------- Step 1230000 ----- CPU = 6733.7358 (sec) ---------------- -TotEng = -3278.9850 KinEng = 653.7960 Temp = 302.9489 -PotEng = -3932.7810 E_bond = 1.0215 E_angle = 2.4012 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.7405 -E_coul = 27019.7768 E_long = -31693.7209 Press = 176.4167 -Volume = 10917.8999 ----------------- Step 1235000 ----- CPU = 6762.0534 (sec) ---------------- -TotEng = -3419.9559 KinEng = 605.2446 Temp = 280.4517 -PotEng = -4025.2005 E_bond = 1.4280 E_angle = 1.1325 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 798.9889 -E_coul = 26870.8987 E_long = -31697.6487 Press = 345.9186 -Volume = 10996.7947 ----------------- Step 1240000 ----- CPU = 6789.4510 (sec) ---------------- -TotEng = -3280.6917 KinEng = 643.6406 Temp = 298.2432 -PotEng = -3924.3322 E_bond = 0.4170 E_angle = 1.8755 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.8067 -E_coul = 27068.7886 E_long = -31693.2200 Press = -943.4803 -Volume = 11242.8171 ----------------- Step 1245000 ----- CPU = 6817.2414 (sec) ---------------- -TotEng = -3293.7874 KinEng = 656.4953 Temp = 304.1997 -PotEng = -3950.2826 E_bond = 1.6825 E_angle = 1.5404 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.9164 -E_coul = 27021.4165 E_long = -31692.8384 Press = -698.6331 -Volume = 11030.9131 ----------------- Step 1250000 ----- CPU = 6845.1956 (sec) ---------------- -TotEng = -3355.5233 KinEng = 597.8811 Temp = 277.0397 -PotEng = -3953.4044 E_bond = 1.6089 E_angle = 0.7247 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.9944 -E_coul = 27015.3194 E_long = -31693.0518 Press = -843.6322 -Volume = 10999.6028 ----------------- Step 1255000 ----- CPU = 6872.9226 (sec) ---------------- -TotEng = -3260.4025 KinEng = 664.1319 Temp = 307.7382 -PotEng = -3924.5344 E_bond = 0.7485 E_angle = 0.9805 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 680.0592 -E_coul = 27088.8463 E_long = -31695.1689 Press = -1210.8557 -Volume = 11237.3299 ----------------- Step 1260000 ----- CPU = 6900.7106 (sec) ---------------- -TotEng = -3313.7507 KinEng = 627.7086 Temp = 290.8608 -PotEng = -3941.4593 E_bond = 0.4546 E_angle = 1.8562 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.5744 -E_coul = 26976.6190 E_long = -31693.9634 Press = 521.1832 -Volume = 11088.3510 ----------------- Step 1265000 ----- CPU = 6927.5873 (sec) ---------------- -TotEng = -3295.0011 KinEng = 621.7572 Temp = 288.1031 -PotEng = -3916.7583 E_bond = 1.2761 E_angle = 0.8649 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.4281 -E_coul = 27032.1338 E_long = -31693.4612 Press = 290.0465 -Volume = 10853.5576 ----------------- Step 1270000 ----- CPU = 6955.6294 (sec) ---------------- -TotEng = -3303.3014 KinEng = 640.3845 Temp = 296.7344 -PotEng = -3943.6858 E_bond = 2.0167 E_angle = 1.7360 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.9548 -E_coul = 26986.6642 E_long = -31695.0575 Press = 52.5030 -Volume = 11128.4356 ----------------- Step 1275000 ----- CPU = 6982.9657 (sec) ---------------- -TotEng = -3353.2641 KinEng = 655.0301 Temp = 303.5208 -PotEng = -4008.2942 E_bond = 0.9021 E_angle = 1.3954 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.8469 -E_coul = 26939.8834 E_long = -31694.3220 Press = -406.1904 -Volume = 11029.2542 ----------------- Step 1280000 ----- CPU = 7010.7974 (sec) ---------------- -TotEng = -3246.9852 KinEng = 683.9952 Temp = 316.9423 -PotEng = -3930.9804 E_bond = 0.8851 E_angle = 1.5426 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.1175 -E_coul = 27053.8645 E_long = -31696.3901 Press = -543.4241 -Volume = 11068.4996 ----------------- Step 1285000 ----- CPU = 7038.5295 (sec) ---------------- -TotEng = -3303.5263 KinEng = 629.6011 Temp = 291.7377 -PotEng = -3933.1274 E_bond = 0.4340 E_angle = 1.2733 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.3393 -E_coul = 27009.0863 E_long = -31695.2602 Press = -30.5789 -Volume = 10997.6611 ----------------- Step 1290000 ----- CPU = 7066.3579 (sec) ---------------- -TotEng = -3264.9354 KinEng = 661.2412 Temp = 306.3988 -PotEng = -3926.1766 E_bond = 1.5981 E_angle = 0.6203 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.1011 -E_coul = 27053.9228 E_long = -31694.4189 Press = -274.3003 -Volume = 11026.1400 ----------------- Step 1295000 ----- CPU = 7094.2387 (sec) ---------------- -TotEng = -3322.5074 KinEng = 649.9036 Temp = 301.1453 -PotEng = -3972.4109 E_bond = 1.7822 E_angle = 0.8483 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.6467 -E_coul = 26995.3411 E_long = -31694.0293 Press = -195.1350 -Volume = 10796.9469 +---------------- Step 1200000 ----- CPU = 13191.3290 (sec) ---------------- +TotEng = -3282.3154 KinEng = 632.8612 Temp = 293.2484 +PotEng = -3915.1766 E_bond = 1.6078 E_angle = 0.3584 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.7446 +E_coul = 27014.3424 E_long = -31665.2298 Press = 533.0505 +Volume = 10973.3238 +---------------- Step 1205000 ----- CPU = 13243.3579 (sec) ---------------- +TotEng = -3306.5286 KinEng = 643.2095 Temp = 298.0435 +PotEng = -3949.7381 E_bond = 1.2983 E_angle = 2.2954 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.5044 +E_coul = 26942.0036 E_long = -31666.8398 Press = 493.9247 +Volume = 11018.9896 +---------------- Step 1210000 ----- CPU = 13295.7032 (sec) ---------------- +TotEng = -3333.8661 KinEng = 620.3756 Temp = 287.4629 +PotEng = -3954.2417 E_bond = 1.1055 E_angle = 0.9328 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.6836 +E_coul = 26957.3938 E_long = -31663.3574 Press = -135.3473 +Volume = 11200.3452 +---------------- Step 1215000 ----- CPU = 13348.3401 (sec) ---------------- +TotEng = -3255.1307 KinEng = 673.7292 Temp = 312.1854 +PotEng = -3928.8599 E_bond = 0.8951 E_angle = 4.2305 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.9800 +E_coul = 26961.0150 E_long = -31665.9806 Press = 392.2676 +Volume = 11212.3163 +---------------- Step 1220000 ----- CPU = 13400.5710 (sec) ---------------- +TotEng = -3363.2158 KinEng = 628.5324 Temp = 291.2425 +PotEng = -3991.7482 E_bond = 0.2864 E_angle = 3.3408 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.3295 +E_coul = 26887.4179 E_long = -31665.1227 Press = 420.3825 +Volume = 10990.2834 +---------------- Step 1225000 ----- CPU = 13455.9817 (sec) ---------------- +TotEng = -3284.7198 KinEng = 615.2086 Temp = 285.0687 +PotEng = -3899.9284 E_bond = 0.2824 E_angle = 3.0657 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.0760 +E_coul = 27024.2172 E_long = -31662.5697 Press = -168.3705 +Volume = 11277.6077 +---------------- Step 1230000 ----- CPU = 13512.4138 (sec) ---------------- +TotEng = -3377.4065 KinEng = 631.3073 Temp = 292.5283 +PotEng = -4008.7138 E_bond = 0.7773 E_angle = 3.7804 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 801.9339 +E_coul = 26852.4191 E_long = -31667.6245 Press = 528.8147 +Volume = 11006.6181 +---------------- Step 1235000 ----- CPU = 13568.2583 (sec) ---------------- +TotEng = -3240.4912 KinEng = 661.9464 Temp = 306.7255 +PotEng = -3902.4376 E_bond = 0.6654 E_angle = 3.4640 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 665.1333 +E_coul = 27091.5748 E_long = -31663.2751 Press = -1511.3497 +Volume = 11066.4057 +---------------- Step 1240000 ----- CPU = 13623.5698 (sec) ---------------- +TotEng = -3317.1426 KinEng = 640.5080 Temp = 296.7917 +PotEng = -3957.6507 E_bond = 0.2595 E_angle = 1.1692 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.4353 +E_coul = 27013.4968 E_long = -31663.0115 Press = -1377.1289 +Volume = 11253.3538 +---------------- Step 1245000 ----- CPU = 13678.7393 (sec) ---------------- +TotEng = -3326.6389 KinEng = 648.5490 Temp = 300.5176 +PotEng = -3975.1879 E_bond = 0.9462 E_angle = 1.9610 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.3753 +E_coul = 26939.4358 E_long = -31666.9061 Press = -189.9911 +Volume = 11075.7029 +---------------- Step 1250000 ----- CPU = 13734.3733 (sec) ---------------- +TotEng = -3262.0719 KinEng = 663.7946 Temp = 307.5819 +PotEng = -3925.8664 E_bond = 0.2325 E_angle = 3.1989 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.4505 +E_coul = 27016.7013 E_long = -31664.4496 Press = -555.6975 +Volume = 11242.6506 +---------------- Step 1255000 ----- CPU = 13789.6414 (sec) ---------------- +TotEng = -3254.8341 KinEng = 687.1924 Temp = 318.4237 +PotEng = -3942.0265 E_bond = 1.1254 E_angle = 0.9336 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.4972 +E_coul = 27022.9179 E_long = -31661.5005 Press = -741.1972 +Volume = 11064.8749 +---------------- Step 1260000 ----- CPU = 13844.8378 (sec) ---------------- +TotEng = -3302.3772 KinEng = 659.8737 Temp = 305.7651 +PotEng = -3962.2509 E_bond = 1.6607 E_angle = 2.0593 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.8762 +E_coul = 26909.6558 E_long = -31665.5029 Press = 827.5292 +Volume = 10776.2918 +---------------- Step 1265000 ----- CPU = 13901.7663 (sec) ---------------- +TotEng = -3230.7398 KinEng = 658.5268 Temp = 305.1410 +PotEng = -3889.2666 E_bond = 0.1796 E_angle = 2.4077 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.0981 +E_coul = 27039.7428 E_long = -31661.6948 Press = 345.7429 +Volume = 10966.3244 +---------------- Step 1270000 ----- CPU = 13956.1641 (sec) ---------------- +TotEng = -3320.7196 KinEng = 632.8561 Temp = 293.2460 +PotEng = -3953.5757 E_bond = 0.3570 E_angle = 2.8327 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.2737 +E_coul = 26969.8530 E_long = -31662.8921 Press = -268.6986 +Volume = 11048.3759 +---------------- Step 1275000 ----- CPU = 14013.3162 (sec) ---------------- +TotEng = -3343.7288 KinEng = 666.0714 Temp = 308.6370 +PotEng = -4009.8003 E_bond = 0.8746 E_angle = 1.8291 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.3609 +E_coul = 26886.4301 E_long = -31665.2949 Press = 43.7491 +Volume = 10905.6884 +---------------- Step 1280000 ----- CPU = 14069.4623 (sec) ---------------- +TotEng = -3318.9914 KinEng = 682.3685 Temp = 316.1885 +PotEng = -4001.3600 E_bond = 1.4632 E_angle = 1.0074 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.9092 +E_coul = 26890.0950 E_long = -31664.8348 Press = 487.3443 +Volume = 10880.5059 +---------------- Step 1285000 ----- CPU = 14124.8548 (sec) ---------------- +TotEng = -3350.7267 KinEng = 622.1146 Temp = 288.2687 +PotEng = -3972.8413 E_bond = 0.5713 E_angle = 2.2137 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.7749 +E_coul = 26953.2952 E_long = -31662.6963 Press = -572.1852 +Volume = 11015.5118 +---------------- Step 1290000 ----- CPU = 14180.0270 (sec) ---------------- +TotEng = -3322.2728 KinEng = 617.1894 Temp = 285.9866 +PotEng = -3939.4622 E_bond = 0.6931 E_angle = 2.4818 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.4493 +E_coul = 26947.6534 E_long = -31664.7398 Press = 649.1396 +Volume = 10967.8942 +---------------- Step 1295000 ----- CPU = 14236.1792 (sec) ---------------- +TotEng = -3303.3403 KinEng = 648.3036 Temp = 300.4039 +PotEng = -3951.6439 E_bond = 1.1892 E_angle = 2.8779 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.7265 +E_coul = 26977.6704 E_long = -31666.1078 Press = -154.1517 +Volume = 11140.9589 adapt lambda = 0.35 q1 = -0.084 q2 = 0.021 ----------------- Step 1300000 ----- CPU = 7122.2193 (sec) ---------------- -TotEng = -3274.9630 KinEng = 621.2636 Temp = 287.8744 -PotEng = -3896.2266 E_bond = 1.5342 E_angle = 1.2535 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.6945 -E_coul = 27029.2485 E_long = -31695.9573 Press = 1227.7737 -Volume = 10799.7557 ----------------- Step 1305000 ----- CPU = 7148.7658 (sec) ---------------- -TotEng = -3268.4980 KinEng = 672.2952 Temp = 311.5209 -PotEng = -3940.7932 E_bond = 1.4408 E_angle = 0.5905 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.3806 -E_coul = 27015.8279 E_long = -31694.0330 Press = -178.5521 -Volume = 10960.2594 ----------------- Step 1310000 ----- CPU = 7174.7211 (sec) ---------------- -TotEng = -3328.2740 KinEng = 619.5751 Temp = 287.0920 -PotEng = -3947.8491 E_bond = 0.9542 E_angle = 0.8871 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 833.9312 -E_coul = 26910.4210 E_long = -31694.0425 Press = 1326.5599 -Volume = 11177.1719 ----------------- Step 1315000 ----- CPU = 7200.8590 (sec) ---------------- -TotEng = -3247.7815 KinEng = 667.8363 Temp = 309.4547 -PotEng = -3915.6177 E_bond = 1.8061 E_angle = 1.4636 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.0878 -E_coul = 27036.6809 E_long = -31690.6561 Press = 117.3163 -Volume = 11093.4622 ----------------- Step 1320000 ----- CPU = 7226.5615 (sec) ---------------- -TotEng = -3304.6089 KinEng = 649.6170 Temp = 301.0125 -PotEng = -3954.2258 E_bond = 0.7435 E_angle = 1.5309 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.6273 -E_coul = 26987.4053 E_long = -31693.5328 Press = 457.7895 -Volume = 10825.4905 ----------------- Step 1325000 ----- CPU = 7254.6755 (sec) ---------------- -TotEng = -3270.5683 KinEng = 668.3207 Temp = 309.6792 -PotEng = -3938.8890 E_bond = 1.1369 E_angle = 1.0195 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.7326 -E_coul = 26975.2692 E_long = -31695.0474 Press = 334.1459 -Volume = 11107.9763 ----------------- Step 1330000 ----- CPU = 7281.7013 (sec) ---------------- -TotEng = -3310.4611 KinEng = 669.0881 Temp = 310.0348 -PotEng = -3979.5491 E_bond = 1.9371 E_angle = 0.7656 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 806.9832 -E_coul = 26906.9857 E_long = -31696.2208 Press = 1098.5915 -Volume = 10844.1859 ----------------- Step 1335000 ----- CPU = 7309.3226 (sec) ---------------- -TotEng = -3312.9310 KinEng = 656.9158 Temp = 304.3945 -PotEng = -3969.8468 E_bond = 1.5136 E_angle = 1.4045 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.2314 -E_coul = 26971.8749 E_long = -31695.8712 Press = -19.2273 -Volume = 10911.7585 ----------------- Step 1340000 ----- CPU = 7337.2402 (sec) ---------------- -TotEng = -3203.9697 KinEng = 691.9806 Temp = 320.6425 -PotEng = -3895.9503 E_bond = 0.6994 E_angle = 1.0775 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.0551 -E_coul = 27092.5336 E_long = -31695.3160 Press = 8.2418 -Volume = 10911.4785 ----------------- Step 1345000 ----- CPU = 7365.4170 (sec) ---------------- -TotEng = -3318.6890 KinEng = 643.2757 Temp = 298.0741 -PotEng = -3961.9647 E_bond = 1.0929 E_angle = 1.7694 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.6037 -E_coul = 27025.9322 E_long = -31693.3628 Press = -767.5962 -Volume = 10922.8497 ----------------- Step 1350000 ----- CPU = 7393.2434 (sec) ---------------- -TotEng = -3319.1686 KinEng = 641.5486 Temp = 297.2738 -PotEng = -3960.7172 E_bond = 1.9280 E_angle = 0.5485 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.7153 -E_coul = 26937.5557 E_long = -31692.4646 Press = 534.8949 -Volume = 11249.9261 ----------------- Step 1355000 ----- CPU = 7420.9652 (sec) ---------------- -TotEng = -3326.8623 KinEng = 643.9839 Temp = 298.4023 -PotEng = -3970.8462 E_bond = 0.9183 E_angle = 1.2364 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.7897 -E_coul = 26934.1639 E_long = -31694.9545 Press = 1295.7170 -Volume = 10685.6504 ----------------- Step 1360000 ----- CPU = 7448.7954 (sec) ---------------- -TotEng = -3253.7441 KinEng = 661.7183 Temp = 306.6199 -PotEng = -3915.4624 E_bond = 0.4821 E_angle = 2.7372 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.5525 -E_coul = 27070.8839 E_long = -31694.1181 Press = -253.2631 -Volume = 10829.6387 ----------------- Step 1365000 ----- CPU = 7476.4466 (sec) ---------------- -TotEng = -3352.1309 KinEng = 631.8040 Temp = 292.7585 -PotEng = -3983.9348 E_bond = 0.6810 E_angle = 0.7494 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.1812 -E_coul = 26982.7851 E_long = -31692.3315 Press = -406.1924 -Volume = 10782.7350 ----------------- Step 1370000 ----- CPU = 7504.5331 (sec) ---------------- -TotEng = -3348.7437 KinEng = 637.0426 Temp = 295.1859 -PotEng = -3985.7863 E_bond = 1.8737 E_angle = 0.8366 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.9252 -E_coul = 26948.4174 E_long = -31693.8393 Press = -166.6027 -Volume = 11054.0288 ----------------- Step 1375000 ----- CPU = 7532.4040 (sec) ---------------- -TotEng = -3263.4059 KinEng = 678.7617 Temp = 314.5172 -PotEng = -3942.1676 E_bond = 0.2911 E_angle = 1.8886 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.7966 -E_coul = 26999.9353 E_long = -31693.0792 Press = 124.3903 -Volume = 11087.9299 ----------------- Step 1380000 ----- CPU = 7559.5776 (sec) ---------------- -TotEng = -3283.5066 KinEng = 657.7417 Temp = 304.7772 -PotEng = -3941.2484 E_bond = 0.9340 E_angle = 0.6743 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.5632 -E_coul = 26997.2635 E_long = -31695.6834 Press = -96.5252 -Volume = 11157.4291 ----------------- Step 1385000 ----- CPU = 7587.3319 (sec) ---------------- -TotEng = -3266.3039 KinEng = 659.4103 Temp = 305.5504 -PotEng = -3925.7142 E_bond = 1.5770 E_angle = 0.4993 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.2188 -E_coul = 27038.6245 E_long = -31691.6339 Press = -474.3327 -Volume = 11145.4038 ----------------- Step 1390000 ----- CPU = 7615.3779 (sec) ---------------- -TotEng = -3305.0745 KinEng = 682.1547 Temp = 316.0895 -PotEng = -3987.2292 E_bond = 1.1771 E_angle = 2.5019 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.2406 -E_coul = 26918.7893 E_long = -31691.9382 Press = 329.1179 -Volume = 11052.6588 ----------------- Step 1395000 ----- CPU = 7642.8790 (sec) ---------------- -TotEng = -3344.0018 KinEng = 631.3999 Temp = 292.5713 -PotEng = -3975.4018 E_bond = 1.5276 E_angle = 1.8097 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.9535 -E_coul = 26969.1757 E_long = -31693.8683 Press = -171.8782 -Volume = 10997.6565 +---------------- Step 1300000 ----- CPU = 14291.7399 (sec) ---------------- +TotEng = -3304.7431 KinEng = 653.2293 Temp = 302.6863 +PotEng = -3957.9723 E_bond = 1.9573 E_angle = 1.4162 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.6845 +E_coul = 26922.4726 E_long = -31667.5029 Press = 584.9789 +Volume = 11012.7361 +---------------- Step 1305000 ----- CPU = 14342.4955 (sec) ---------------- +TotEng = -3215.2628 KinEng = 708.5469 Temp = 328.3188 +PotEng = -3923.8097 E_bond = 0.2392 E_angle = 1.8342 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.3093 +E_coul = 26982.3941 E_long = -31660.5866 Press = 356.6993 +Volume = 11029.9840 +---------------- Step 1310000 ----- CPU = 14391.0016 (sec) ---------------- +TotEng = -3304.8145 KinEng = 679.5105 Temp = 314.8642 +PotEng = -3984.3250 E_bond = 0.6060 E_angle = 3.0563 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.8096 +E_coul = 26967.8033 E_long = -31663.6002 Press = -828.5184 +Volume = 10993.9070 +---------------- Step 1315000 ----- CPU = 14442.6279 (sec) ---------------- +TotEng = -3317.9241 KinEng = 638.8056 Temp = 296.0028 +PotEng = -3956.7297 E_bond = 0.7064 E_angle = 1.3730 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.3368 +E_coul = 26983.3754 E_long = -31664.5214 Press = -204.5837 +Volume = 10777.9546 +---------------- Step 1320000 ----- CPU = 14495.1580 (sec) ---------------- +TotEng = -3287.8579 KinEng = 625.2488 Temp = 289.7210 +PotEng = -3913.1067 E_bond = 0.4570 E_angle = 3.3286 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.9157 +E_coul = 27024.4440 E_long = -31661.2521 Press = 79.4368 +Volume = 10885.6092 +---------------- Step 1325000 ----- CPU = 14550.4409 (sec) ---------------- +TotEng = -3262.2594 KinEng = 656.3227 Temp = 304.1197 +PotEng = -3918.5821 E_bond = 1.5524 E_angle = 0.7340 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.6921 +E_coul = 26975.3296 E_long = -31662.8902 Press = 1107.8443 +Volume = 11062.6125 +---------------- Step 1330000 ----- CPU = 14606.0531 (sec) ---------------- +TotEng = -3306.2048 KinEng = 641.9771 Temp = 297.4724 +PotEng = -3948.1818 E_bond = 1.3463 E_angle = 1.8422 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 672.5304 +E_coul = 27040.2110 E_long = -31664.1117 Press = -1489.7134 +Volume = 11033.1843 +---------------- Step 1335000 ----- CPU = 14661.4473 (sec) ---------------- +TotEng = -3272.2536 KinEng = 642.7182 Temp = 297.8158 +PotEng = -3914.9717 E_bond = 1.3329 E_angle = 0.7172 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.9784 +E_coul = 26980.5711 E_long = -31662.5714 Press = 588.6926 +Volume = 10977.1415 +---------------- Step 1340000 ----- CPU = 14716.7050 (sec) ---------------- +TotEng = -3270.7375 KinEng = 672.2225 Temp = 311.4872 +PotEng = -3942.9600 E_bond = 0.5292 E_angle = 1.7452 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.3156 +E_coul = 26989.3369 E_long = -31665.8870 Press = 95.9687 +Volume = 10779.3919 +---------------- Step 1345000 ----- CPU = 14772.3140 (sec) ---------------- +TotEng = -3250.9746 KinEng = 683.4955 Temp = 316.7107 +PotEng = -3934.4701 E_bond = 0.3029 E_angle = 2.0141 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 652.1855 +E_coul = 27072.3781 E_long = -31661.3507 Press = -1191.4691 +Volume = 10779.9897 +---------------- Step 1350000 ----- CPU = 14827.6789 (sec) ---------------- +TotEng = -3342.6557 KinEng = 627.2900 Temp = 290.6668 +PotEng = -3969.9457 E_bond = 0.5707 E_angle = 2.1130 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.0934 +E_coul = 26934.8103 E_long = -31661.5331 Press = -401.3256 +Volume = 11232.0522 +---------------- Step 1355000 ----- CPU = 14884.1373 (sec) ---------------- +TotEng = -3252.5314 KinEng = 638.5621 Temp = 295.8900 +PotEng = -3891.0935 E_bond = 1.1444 E_angle = 1.3323 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.7202 +E_coul = 27026.1642 E_long = -31663.4546 Press = 906.2109 +Volume = 10858.7267 +---------------- Step 1360000 ----- CPU = 14940.5791 (sec) ---------------- +TotEng = -3312.1354 KinEng = 624.8092 Temp = 289.5173 +PotEng = -3936.9446 E_bond = 0.6526 E_angle = 1.6946 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.5173 +E_coul = 26993.7917 E_long = -31663.6007 Press = -276.7405 +Volume = 11068.2413 +---------------- Step 1365000 ----- CPU = 14996.5733 (sec) ---------------- +TotEng = -3248.3527 KinEng = 647.2495 Temp = 299.9154 +PotEng = -3895.6022 E_bond = 0.8288 E_angle = 1.4290 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.4068 +E_coul = 27016.3461 E_long = -31663.6129 Press = 530.7825 +Volume = 10973.8717 +---------------- Step 1370000 ----- CPU = 15052.3945 (sec) ---------------- +TotEng = -3279.4683 KinEng = 665.7526 Temp = 308.4892 +PotEng = -3945.2209 E_bond = 0.5811 E_angle = 0.6453 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 822.2216 +E_coul = 26898.3529 E_long = -31667.0217 Press = 1550.8931 +Volume = 11087.1233 +---------------- Step 1375000 ----- CPU = 15107.6020 (sec) ---------------- +TotEng = -3293.1160 KinEng = 646.7970 Temp = 299.7058 +PotEng = -3939.9130 E_bond = 0.4985 E_angle = 2.0796 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.0052 +E_coul = 27017.0012 E_long = -31666.4976 Press = -840.8083 +Volume = 10964.5867 +---------------- Step 1380000 ----- CPU = 15162.4131 (sec) ---------------- +TotEng = -3309.3232 KinEng = 640.3064 Temp = 296.6982 +PotEng = -3949.6296 E_bond = 0.4432 E_angle = 1.4120 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.6064 +E_coul = 26980.6871 E_long = -31666.7783 Press = -218.7087 +Volume = 11004.7381 +---------------- Step 1385000 ----- CPU = 15217.7067 (sec) ---------------- +TotEng = -3329.2099 KinEng = 645.6234 Temp = 299.1620 +PotEng = -3974.8333 E_bond = 1.0062 E_angle = 1.2727 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.4204 +E_coul = 26976.9310 E_long = -31662.4636 Press = -787.5025 +Volume = 10895.1907 +---------------- Step 1390000 ----- CPU = 15273.2784 (sec) ---------------- +TotEng = -3295.5645 KinEng = 647.9406 Temp = 300.2357 +PotEng = -3943.5051 E_bond = 0.4534 E_angle = 2.1909 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.3393 +E_coul = 26967.2295 E_long = -31662.7182 Press = 169.6535 +Volume = 11004.2749 +---------------- Step 1395000 ----- CPU = 15329.8659 (sec) ---------------- +TotEng = -3229.9399 KinEng = 665.6313 Temp = 308.4330 +PotEng = -3895.5713 E_bond = 0.8628 E_angle = 2.2199 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 651.1647 +E_coul = 27112.8921 E_long = -31662.7108 Press = -1631.2748 +Volume = 11171.1394 adapt lambda = 0.3 q1 = -0.072 q2 = 0.018 ----------------- Step 1400000 ----- CPU = 7670.1682 (sec) ---------------- -TotEng = -3285.5450 KinEng = 648.2703 Temp = 300.3885 -PotEng = -3933.8153 E_bond = 1.7913 E_angle = 1.0400 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.1581 -E_coul = 27059.7082 E_long = -31693.5129 Press = -1012.2235 -Volume = 11136.3065 ----------------- Step 1405000 ----- CPU = 7696.6330 (sec) ---------------- -TotEng = -3349.3191 KinEng = 627.7956 Temp = 290.9011 -PotEng = -3977.1148 E_bond = 1.8339 E_angle = 1.0385 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.5984 -E_coul = 26979.1248 E_long = -31695.7104 Press = -483.6955 -Volume = 10987.4492 ----------------- Step 1410000 ----- CPU = 7723.1708 (sec) ---------------- -TotEng = -3311.6797 KinEng = 645.0790 Temp = 298.9097 -PotEng = -3956.7587 E_bond = 1.4761 E_angle = 0.9880 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.7525 -E_coul = 26959.7401 E_long = -31692.7154 Press = 1003.2311 -Volume = 10661.4471 ----------------- Step 1415000 ----- CPU = 7750.0887 (sec) ---------------- -TotEng = -3271.1534 KinEng = 667.5977 Temp = 309.3442 -PotEng = -3938.7511 E_bond = 0.3691 E_angle = 0.4920 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.6789 -E_coul = 26966.8912 E_long = -31691.1823 Press = 946.9302 -Volume = 10977.5509 ----------------- Step 1420000 ----- CPU = 7775.9294 (sec) ---------------- -TotEng = -3340.9367 KinEng = 646.1181 Temp = 299.3912 -PotEng = -3987.0548 E_bond = 1.2612 E_angle = 1.4588 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 820.8760 -E_coul = 26884.3948 E_long = -31695.0456 Press = 1492.1162 -Volume = 10796.0263 ----------------- Step 1425000 ----- CPU = 7803.7131 (sec) ---------------- -TotEng = -3322.8355 KinEng = 677.1751 Temp = 313.7821 -PotEng = -4000.0105 E_bond = 1.3728 E_angle = 1.5880 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 806.6057 -E_coul = 26886.2696 E_long = -31695.8467 Press = 539.0971 -Volume = 11158.3902 ----------------- Step 1430000 ----- CPU = 7831.0313 (sec) ---------------- -TotEng = -3285.0002 KinEng = 684.4486 Temp = 317.1524 -PotEng = -3969.4487 E_bond = 0.2693 E_angle = 0.8036 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.5333 -E_coul = 26977.3801 E_long = -31696.4350 Press = -55.4991 -Volume = 10958.3502 ----------------- Step 1435000 ----- CPU = 7858.5298 (sec) ---------------- -TotEng = -3286.9030 KinEng = 676.2000 Temp = 313.3303 -PotEng = -3963.1031 E_bond = 0.3624 E_angle = 0.3994 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 802.4827 -E_coul = 26925.5061 E_long = -31691.8536 Press = 1522.9143 -Volume = 10790.3346 ----------------- Step 1440000 ----- CPU = 7885.9484 (sec) ---------------- -TotEng = -3331.6040 KinEng = 654.0133 Temp = 303.0496 -PotEng = -3985.6173 E_bond = 0.8120 E_angle = 2.2838 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.6788 -E_coul = 26936.8622 E_long = -31695.2541 Press = 244.2123 -Volume = 10949.5152 ----------------- Step 1445000 ----- CPU = 7913.4716 (sec) ---------------- -TotEng = -3297.9548 KinEng = 665.2912 Temp = 308.2754 -PotEng = -3963.2460 E_bond = 1.1938 E_angle = 1.0882 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.3868 -E_coul = 26983.6187 E_long = -31694.5336 Press = -90.5233 -Volume = 11065.7085 ----------------- Step 1450000 ----- CPU = 7941.4362 (sec) ---------------- -TotEng = -3323.8666 KinEng = 619.1597 Temp = 286.8995 -PotEng = -3943.0263 E_bond = 0.7421 E_angle = 2.2701 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.8099 -E_coul = 26959.7479 E_long = -31696.5962 Press = 1401.6708 -Volume = 10643.0607 ----------------- Step 1455000 ----- CPU = 7969.2423 (sec) ---------------- -TotEng = -3306.9225 KinEng = 629.0447 Temp = 291.4799 -PotEng = -3935.9673 E_bond = 2.8365 E_angle = 0.9752 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.6356 -E_coul = 27044.0856 E_long = -31694.5001 Press = -830.5730 -Volume = 11270.2852 ----------------- Step 1460000 ----- CPU = 7997.1007 (sec) ---------------- -TotEng = -3322.4348 KinEng = 612.5377 Temp = 283.8311 -PotEng = -3934.9726 E_bond = 0.7906 E_angle = 2.5112 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.9638 -E_coul = 27044.9342 E_long = -31695.1723 Press = -927.7733 -Volume = 11084.2787 ----------------- Step 1465000 ----- CPU = 8025.3750 (sec) ---------------- -TotEng = -3348.0064 KinEng = 655.2591 Temp = 303.6269 -PotEng = -4003.2655 E_bond = 0.1371 E_angle = 0.5581 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.3819 -E_coul = 26960.7050 E_long = -31695.0476 Press = -1042.8363 -Volume = 11174.0508 ----------------- Step 1470000 ----- CPU = 8052.6386 (sec) ---------------- -TotEng = -3328.0812 KinEng = 661.6457 Temp = 306.5862 -PotEng = -3989.7269 E_bond = 0.6171 E_angle = 1.4051 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 832.8967 -E_coul = 26871.4912 E_long = -31696.1370 Press = 1676.8322 -Volume = 10855.8109 ----------------- Step 1475000 ----- CPU = 8081.0420 (sec) ---------------- -TotEng = -3363.7013 KinEng = 639.9173 Temp = 296.5179 -PotEng = -4003.6186 E_bond = 1.2076 E_angle = 0.5484 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.9632 -E_coul = 26950.9431 E_long = -31695.2809 Press = -603.7291 -Volume = 10926.0037 ----------------- Step 1480000 ----- CPU = 8108.6920 (sec) ---------------- -TotEng = -3349.2264 KinEng = 628.0270 Temp = 291.0084 -PotEng = -3977.2535 E_bond = 1.1924 E_angle = 0.9478 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 819.5648 -E_coul = 26895.3842 E_long = -31694.3427 Press = 1638.9668 -Volume = 10794.3286 ----------------- Step 1485000 ----- CPU = 8136.2231 (sec) ---------------- -TotEng = -3335.7594 KinEng = 618.3992 Temp = 286.5471 -PotEng = -3954.1585 E_bond = 1.2735 E_angle = 1.6961 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.5858 -E_coul = 26951.3481 E_long = -31692.0620 Press = 439.2087 -Volume = 11156.0859 ----------------- Step 1490000 ----- CPU = 8163.5064 (sec) ---------------- -TotEng = -3332.0572 KinEng = 637.4438 Temp = 295.3718 -PotEng = -3969.5010 E_bond = 2.2634 E_angle = 1.9530 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.6903 -E_coul = 26994.8033 E_long = -31696.2110 Press = -380.1469 -Volume = 10872.4872 ----------------- Step 1495000 ----- CPU = 8191.5422 (sec) ---------------- -TotEng = -3262.9741 KinEng = 655.6830 Temp = 303.8233 -PotEng = -3918.6571 E_bond = 0.1459 E_angle = 1.3941 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.6193 -E_coul = 27068.3139 E_long = -31695.1303 Press = 33.0993 -Volume = 10708.9018 +---------------- Step 1400000 ----- CPU = 15385.8605 (sec) ---------------- +TotEng = -3317.3131 KinEng = 653.5855 Temp = 302.8513 +PotEng = -3970.8985 E_bond = 0.6703 E_angle = 1.6504 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 680.9000 +E_coul = 27012.5121 E_long = -31666.6314 Press = -1586.1033 +Volume = 11085.9008 +---------------- Step 1405000 ----- CPU = 15436.9626 (sec) ---------------- +TotEng = -3285.6087 KinEng = 656.0380 Temp = 303.9878 +PotEng = -3941.6467 E_bond = 1.0710 E_angle = 1.2033 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.2889 +E_coul = 26952.5779 E_long = -31659.7879 Press = 921.2034 +Volume = 10907.8057 +---------------- Step 1410000 ----- CPU = 15488.3762 (sec) ---------------- +TotEng = -3311.5868 KinEng = 646.5915 Temp = 299.6106 +PotEng = -3958.1783 E_bond = 0.4270 E_angle = 1.3528 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.0031 +E_coul = 26960.2515 E_long = -31664.2126 Press = -114.6279 +Volume = 10984.8573 +---------------- Step 1415000 ----- CPU = 15539.8520 (sec) ---------------- +TotEng = -3287.6729 KinEng = 661.2554 Temp = 306.4054 +PotEng = -3948.9283 E_bond = 0.3750 E_angle = 0.7617 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.7049 +E_coul = 26993.5426 E_long = -31664.3125 Press = -243.6579 +Volume = 10848.9629 +---------------- Step 1420000 ----- CPU = 15591.2387 (sec) ---------------- +TotEng = -3312.5478 KinEng = 633.6262 Temp = 293.6028 +PotEng = -3946.1739 E_bond = 0.7362 E_angle = 2.7047 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.1566 +E_coul = 26971.3279 E_long = -31665.0993 Press = -153.9362 +Volume = 10936.5655 +---------------- Step 1425000 ----- CPU = 15645.5635 (sec) ---------------- +TotEng = -3336.6765 KinEng = 643.9903 Temp = 298.4053 +PotEng = -3980.6668 E_bond = 1.5293 E_angle = 1.0037 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.3703 +E_coul = 26908.3699 E_long = -31663.9400 Press = 777.5531 +Volume = 10824.0073 +---------------- Step 1430000 ----- CPU = 15701.1505 (sec) ---------------- +TotEng = -3347.0012 KinEng = 651.0303 Temp = 301.6674 +PotEng = -3998.0315 E_bond = 0.8112 E_angle = 2.0469 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.2598 +E_coul = 26877.3297 E_long = -31661.4790 Press = 896.3605 +Volume = 10669.5750 +---------------- Step 1435000 ----- CPU = 15756.4463 (sec) ---------------- +TotEng = -3301.0418 KinEng = 665.2810 Temp = 308.2707 +PotEng = -3966.3228 E_bond = 0.7997 E_angle = 1.1901 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.6593 +E_coul = 26941.5078 E_long = -31664.4796 Press = 622.0591 +Volume = 10678.9121 +---------------- Step 1440000 ----- CPU = 15814.5002 (sec) ---------------- +TotEng = -3285.6461 KinEng = 662.8423 Temp = 307.1407 +PotEng = -3948.4884 E_bond = 0.7053 E_angle = 1.3588 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.7767 +E_coul = 26987.3150 E_long = -31660.6442 Press = -414.2411 +Volume = 10859.1096 +---------------- Step 1445000 ----- CPU = 15870.5642 (sec) ---------------- +TotEng = -3276.0111 KinEng = 654.7420 Temp = 303.3873 +PotEng = -3930.7531 E_bond = 0.7192 E_angle = 0.8099 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.9816 +E_coul = 27014.1894 E_long = -31665.4532 Press = -778.0223 +Volume = 11110.1398 +---------------- Step 1450000 ----- CPU = 15925.3373 (sec) ---------------- +TotEng = -3299.0017 KinEng = 641.4360 Temp = 297.2217 +PotEng = -3940.4377 E_bond = 0.7937 E_angle = 1.9428 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.0318 +E_coul = 26995.3944 E_long = -31664.6005 Press = -313.9034 +Volume = 10989.5636 +---------------- Step 1455000 ----- CPU = 15980.2734 (sec) ---------------- +TotEng = -3262.1136 KinEng = 669.1343 Temp = 310.0562 +PotEng = -3931.2479 E_bond = 0.8779 E_angle = 1.2231 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.9859 +E_coul = 26964.3157 E_long = -31662.6506 Press = 535.0083 +Volume = 10923.5873 +---------------- Step 1460000 ----- CPU = 16036.0963 (sec) ---------------- +TotEng = -3266.1447 KinEng = 661.6920 Temp = 306.6077 +PotEng = -3927.8367 E_bond = 0.8377 E_angle = 2.6058 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.4326 +E_coul = 26990.2660 E_long = -31665.9787 Press = 368.6099 +Volume = 10917.9315 +---------------- Step 1465000 ----- CPU = 16090.5384 (sec) ---------------- +TotEng = -3228.5045 KinEng = 656.5113 Temp = 304.2071 +PotEng = -3885.0158 E_bond = 0.4182 E_angle = 1.6114 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 681.7164 +E_coul = 27096.4056 E_long = -31665.1673 Press = -891.5643 +Volume = 11120.2274 +---------------- Step 1470000 ----- CPU = 16146.3381 (sec) ---------------- +TotEng = -3261.2212 KinEng = 657.6479 Temp = 304.7337 +PotEng = -3918.8691 E_bond = 0.2877 E_angle = 0.9805 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.9073 +E_coul = 26989.9444 E_long = -31664.9890 Press = 1072.0049 +Volume = 10794.2638 +---------------- Step 1475000 ----- CPU = 16200.5528 (sec) ---------------- +TotEng = -3325.3372 KinEng = 617.1963 Temp = 285.9897 +PotEng = -3942.5335 E_bond = 0.6371 E_angle = 2.2294 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.2281 +E_coul = 26962.9902 E_long = -31661.6183 Press = 126.1189 +Volume = 10996.7278 +---------------- Step 1480000 ----- CPU = 16256.3935 (sec) ---------------- +TotEng = -3319.7681 KinEng = 626.1140 Temp = 290.1219 +PotEng = -3945.8821 E_bond = 1.1567 E_angle = 0.4945 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.0965 +E_coul = 26933.8011 E_long = -31665.4309 Press = 798.6435 +Volume = 10888.5567 +---------------- Step 1485000 ----- CPU = 16311.7298 (sec) ---------------- +TotEng = -3355.4047 KinEng = 627.9774 Temp = 290.9854 +PotEng = -3983.3821 E_bond = 0.7517 E_angle = 1.6449 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.4901 +E_coul = 26914.7294 E_long = -31658.9982 Press = -239.0272 +Volume = 11027.9748 +---------------- Step 1490000 ----- CPU = 16368.3089 (sec) ---------------- +TotEng = -3274.1863 KinEng = 623.0182 Temp = 288.6874 +PotEng = -3897.2046 E_bond = 0.1468 E_angle = 2.7576 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 675.8871 +E_coul = 27087.5344 E_long = -31663.5305 Press = -1017.4990 +Volume = 11138.1135 +---------------- Step 1495000 ----- CPU = 16424.5851 (sec) ---------------- +TotEng = -3312.7530 KinEng = 675.2314 Temp = 312.8814 +PotEng = -3987.9844 E_bond = 1.1495 E_angle = 2.0288 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.6253 +E_coul = 26914.3578 E_long = -31662.1458 Press = -114.7534 +Volume = 11132.3161 adapt lambda = 0.25 q1 = -0.06 q2 = 0.015 ----------------- Step 1500000 ----- CPU = 8219.5086 (sec) ---------------- -TotEng = -3325.4073 KinEng = 630.4749 Temp = 292.1426 -PotEng = -3955.8821 E_bond = 0.5413 E_angle = 1.4966 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.6882 -E_coul = 27030.1949 E_long = -31692.8031 Press = -849.6389 -Volume = 10879.8517 ----------------- Step 1505000 ----- CPU = 8245.2223 (sec) ---------------- -TotEng = -3277.4714 KinEng = 654.5937 Temp = 303.3186 -PotEng = -3932.0651 E_bond = 1.2305 E_angle = 2.1146 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.0427 -E_coul = 27022.8086 E_long = -31693.2615 Press = 206.8458 -Volume = 10902.4895 ----------------- Step 1510000 ----- CPU = 8271.5047 (sec) ---------------- -TotEng = -3278.1861 KinEng = 665.3774 Temp = 308.3154 -PotEng = -3943.5635 E_bond = 0.9944 E_angle = 1.4733 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.3321 -E_coul = 26999.1833 E_long = -31692.5466 Press = 53.9746 -Volume = 10828.6133 ----------------- Step 1515000 ----- CPU = 8297.7718 (sec) ---------------- -TotEng = -3333.2820 KinEng = 659.7864 Temp = 305.7247 -PotEng = -3993.0684 E_bond = 0.5963 E_angle = 1.6998 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.9952 -E_coul = 26952.8461 E_long = -31695.2059 Press = -78.1426 -Volume = 10738.4422 ----------------- Step 1520000 ----- CPU = 8324.4189 (sec) ---------------- -TotEng = -3356.3053 KinEng = 657.5225 Temp = 304.6757 -PotEng = -4013.8278 E_bond = 0.6866 E_angle = 1.5111 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 806.6470 -E_coul = 26871.5268 E_long = -31694.1994 Press = 783.8902 -Volume = 10993.6730 ----------------- Step 1525000 ----- CPU = 8352.1226 (sec) ---------------- -TotEng = -3287.6951 KinEng = 660.1651 Temp = 305.9002 -PotEng = -3947.8602 E_bond = 0.7354 E_angle = 0.7142 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 684.2280 -E_coul = 27062.7218 E_long = -31696.2596 Press = -1107.6557 -Volume = 10943.7564 ----------------- Step 1530000 ----- CPU = 8379.9481 (sec) ---------------- -TotEng = -3256.0973 KinEng = 653.1340 Temp = 302.6422 -PotEng = -3909.2313 E_bond = 0.6984 E_angle = 2.0919 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.7701 -E_coul = 26981.1946 E_long = -31688.9863 Press = 1313.1927 -Volume = 10947.4266 ----------------- Step 1535000 ----- CPU = 8407.3010 (sec) ---------------- -TotEng = -3344.8902 KinEng = 655.0063 Temp = 303.5097 -PotEng = -3999.8965 E_bond = 1.7332 E_angle = 2.3257 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.8141 -E_coul = 26948.8069 E_long = -31693.5765 Press = -806.7972 -Volume = 11188.8809 ----------------- Step 1540000 ----- CPU = 8435.2843 (sec) ---------------- -TotEng = -3275.9071 KinEng = 652.1651 Temp = 302.1932 -PotEng = -3928.0722 E_bond = 0.1318 E_angle = 1.0173 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.5136 -E_coul = 27013.7053 E_long = -31695.4402 Press = -43.4400 -Volume = 11246.3278 ----------------- Step 1545000 ----- CPU = 8463.0314 (sec) ---------------- -TotEng = -3354.8450 KinEng = 665.4867 Temp = 308.3660 -PotEng = -4020.3316 E_bond = 1.5260 E_angle = 1.9060 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.6319 -E_coul = 26910.3209 E_long = -31696.7164 Press = 152.6087 -Volume = 10786.4722 ----------------- Step 1550000 ----- CPU = 8490.6722 (sec) ---------------- -TotEng = -3320.3627 KinEng = 634.5305 Temp = 294.0219 -PotEng = -3954.8932 E_bond = 0.7235 E_angle = 1.1898 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.6052 -E_coul = 26996.8638 E_long = -31692.2755 Press = -505.9203 -Volume = 11083.7917 ----------------- Step 1555000 ----- CPU = 8518.0298 (sec) ---------------- -TotEng = -3339.8810 KinEng = 648.1677 Temp = 300.3409 -PotEng = -3988.0487 E_bond = 0.6038 E_angle = 1.9649 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 807.0996 -E_coul = 26899.3137 E_long = -31697.0308 Press = 776.1330 -Volume = 10976.4005 ----------------- Step 1560000 ----- CPU = 8545.3898 (sec) ---------------- -TotEng = -3321.7657 KinEng = 647.7661 Temp = 300.1548 -PotEng = -3969.5318 E_bond = 1.3673 E_angle = 0.7203 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.2523 -E_coul = 26942.4503 E_long = -31694.3220 Press = 327.3877 -Volume = 10916.5363 ----------------- Step 1565000 ----- CPU = 8573.7873 (sec) ---------------- -TotEng = -3277.9640 KinEng = 657.6301 Temp = 304.7255 -PotEng = -3935.5940 E_bond = 1.0431 E_angle = 1.1382 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.9414 -E_coul = 27067.5406 E_long = -31695.2573 Press = -586.5674 -Volume = 10855.5984 ----------------- Step 1570000 ----- CPU = 8601.9332 (sec) ---------------- -TotEng = -3289.4433 KinEng = 661.8997 Temp = 306.7039 -PotEng = -3951.3430 E_bond = 1.2116 E_angle = 0.8559 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.6083 -E_coul = 27033.6330 E_long = -31694.6517 Press = -453.1678 -Volume = 10865.4974 ----------------- Step 1575000 ----- CPU = 8629.9949 (sec) ---------------- -TotEng = -3290.3077 KinEng = 664.9931 Temp = 308.1373 -PotEng = -3955.3008 E_bond = 0.3308 E_angle = 1.4449 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.4044 -E_coul = 27009.7734 E_long = -31693.2543 Press = -317.1263 -Volume = 10869.9991 ----------------- Step 1580000 ----- CPU = 8657.7427 (sec) ---------------- -TotEng = -3269.8667 KinEng = 639.3209 Temp = 296.2416 -PotEng = -3909.1876 E_bond = 1.6929 E_angle = 1.3154 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.8130 -E_coul = 27060.9662 E_long = -31693.9751 Press = 93.1817 -Volume = 10755.9403 ----------------- Step 1585000 ----- CPU = 8685.5150 (sec) ---------------- -TotEng = -3233.6231 KinEng = 660.3608 Temp = 305.9908 -PotEng = -3893.9839 E_bond = 0.6758 E_angle = 0.7793 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.8764 -E_coul = 27063.0147 E_long = -31691.3300 Press = 307.7101 -Volume = 11003.8004 ----------------- Step 1590000 ----- CPU = 8713.4942 (sec) ---------------- -TotEng = -3274.2887 KinEng = 642.1472 Temp = 297.5512 -PotEng = -3916.4359 E_bond = 1.1433 E_angle = 1.6913 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.5291 -E_coul = 27051.6263 E_long = -31694.4258 Press = -95.5783 -Volume = 10921.6528 ----------------- Step 1595000 ----- CPU = 8741.1700 (sec) ---------------- -TotEng = -3300.2658 KinEng = 669.5008 Temp = 310.2260 -PotEng = -3969.7666 E_bond = 0.9152 E_angle = 1.4235 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.8281 -E_coul = 26957.9340 E_long = -31695.8674 Press = -155.2841 -Volume = 11220.2433 +---------------- Step 1500000 ----- CPU = 16481.3968 (sec) ---------------- +TotEng = -3337.9769 KinEng = 664.2637 Temp = 307.7993 +PotEng = -4002.2407 E_bond = 1.3835 E_angle = 1.7003 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.6657 +E_coul = 26891.8661 E_long = -31658.8562 Press = -383.6658 +Volume = 11058.0715 +---------------- Step 1505000 ----- CPU = 16534.5989 (sec) ---------------- +TotEng = -3329.9798 KinEng = 673.9625 Temp = 312.2935 +PotEng = -4003.9423 E_bond = 0.6694 E_angle = 0.9481 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.6327 +E_coul = 26906.8353 E_long = -31665.0278 Press = 149.6524 +Volume = 10811.6685 +---------------- Step 1510000 ----- CPU = 16586.7220 (sec) ---------------- +TotEng = -3212.7550 KinEng = 678.5175 Temp = 314.4041 +PotEng = -3891.2725 E_bond = 1.9809 E_angle = 0.8948 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.6808 +E_coul = 27040.3731 E_long = -31665.2020 Press = 481.1014 +Volume = 10981.3032 +---------------- Step 1515000 ----- CPU = 16638.0676 (sec) ---------------- +TotEng = -3246.4123 KinEng = 637.2113 Temp = 295.2641 +PotEng = -3883.6236 E_bond = 0.3455 E_angle = 1.8222 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.5488 +E_coul = 27056.1014 E_long = -31663.4415 Press = 629.4147 +Volume = 10640.1254 +---------------- Step 1520000 ----- CPU = 16691.1776 (sec) ---------------- +TotEng = -3301.6089 KinEng = 679.9821 Temp = 315.0827 +PotEng = -3981.5911 E_bond = 0.5564 E_angle = 1.2458 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.3214 +E_coul = 26946.4965 E_long = -31664.2112 Press = -84.2162 +Volume = 10834.1588 +---------------- Step 1525000 ----- CPU = 16747.0564 (sec) ---------------- +TotEng = -3308.3619 KinEng = 620.1241 Temp = 287.3464 +PotEng = -3928.4860 E_bond = 1.3561 E_angle = 2.9774 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.7206 +E_coul = 27003.1355 E_long = -31663.6756 Press = -427.5060 +Volume = 11076.2123 +---------------- Step 1530000 ----- CPU = 16801.3011 (sec) ---------------- +TotEng = -3288.1743 KinEng = 617.9516 Temp = 286.3397 +PotEng = -3906.1259 E_bond = 1.2235 E_angle = 2.2998 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.6335 +E_coul = 27031.6293 E_long = -31664.9121 Press = -256.3932 +Volume = 11149.1609 +---------------- Step 1535000 ----- CPU = 16856.2170 (sec) ---------------- +TotEng = -3341.5184 KinEng = 612.0889 Temp = 283.6231 +PotEng = -3953.6073 E_bond = 0.5810 E_angle = 3.0597 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.2890 +E_coul = 26958.7175 E_long = -31662.2545 Press = -173.7822 +Volume = 11002.6660 +---------------- Step 1540000 ----- CPU = 16910.7377 (sec) ---------------- +TotEng = -3294.1042 KinEng = 660.4022 Temp = 306.0100 +PotEng = -3954.5064 E_bond = 0.2403 E_angle = 2.1375 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.9769 +E_coul = 26982.8791 E_long = -31664.7402 Press = 71.9012 +Volume = 10730.8333 +---------------- Step 1545000 ----- CPU = 16967.6113 (sec) ---------------- +TotEng = -3262.7172 KinEng = 627.7084 Temp = 290.8607 +PotEng = -3890.4255 E_bond = 1.7924 E_angle = 1.0452 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.6162 +E_coul = 27015.8443 E_long = -31659.7237 Press = 1046.1487 +Volume = 10719.9553 +---------------- Step 1550000 ----- CPU = 17023.0880 (sec) ---------------- +TotEng = -3278.8854 KinEng = 673.2311 Temp = 311.9545 +PotEng = -3952.1165 E_bond = 0.8360 E_angle = 2.9525 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.8873 +E_coul = 26933.1492 E_long = -31662.9416 Press = 536.3781 +Volume = 11037.7997 +---------------- Step 1555000 ----- CPU = 17077.1790 (sec) ---------------- +TotEng = -3257.0402 KinEng = 656.8299 Temp = 304.3547 +PotEng = -3913.8701 E_bond = 1.1856 E_angle = 3.2314 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.0520 +E_coul = 27032.7038 E_long = -31664.0429 Press = -365.7462 +Volume = 10844.3969 +---------------- Step 1560000 ----- CPU = 17132.9564 (sec) ---------------- +TotEng = -3235.5482 KinEng = 651.7773 Temp = 302.0135 +PotEng = -3887.3255 E_bond = 2.1877 E_angle = 2.0827 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 669.9912 +E_coul = 27102.4423 E_long = -31664.0295 Press = -677.4275 +Volume = 11134.4350 +---------------- Step 1565000 ----- CPU = 17188.5012 (sec) ---------------- +TotEng = -3328.7427 KinEng = 632.7729 Temp = 293.2075 +PotEng = -3961.5156 E_bond = 0.9620 E_angle = 3.0958 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.0076 +E_coul = 26947.5200 E_long = -31663.1009 Press = -239.5241 +Volume = 10937.9723 +---------------- Step 1570000 ----- CPU = 17245.2631 (sec) ---------------- +TotEng = -3287.2503 KinEng = 632.8271 Temp = 293.2326 +PotEng = -3920.0774 E_bond = 1.4786 E_angle = 3.5347 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.9993 +E_coul = 26990.0411 E_long = -31666.1310 Press = -372.8747 +Volume = 11296.0839 +---------------- Step 1575000 ----- CPU = 17301.2947 (sec) ---------------- +TotEng = -3297.7877 KinEng = 658.8329 Temp = 305.2829 +PotEng = -3956.6206 E_bond = 0.9368 E_angle = 5.8334 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.0491 +E_coul = 26977.6439 E_long = -31665.0837 Press = -1119.3879 +Volume = 11323.3439 +---------------- Step 1580000 ----- CPU = 17357.0414 (sec) ---------------- +TotEng = -3330.2836 KinEng = 651.0172 Temp = 301.6613 +PotEng = -3981.3009 E_bond = 1.0208 E_angle = 2.5019 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.0470 +E_coul = 26909.9009 E_long = -31663.7715 Press = 110.1050 +Volume = 11013.5522 +---------------- Step 1585000 ----- CPU = 17411.9477 (sec) ---------------- +TotEng = -3306.0829 KinEng = 646.9743 Temp = 299.7879 +PotEng = -3953.0571 E_bond = 1.5867 E_angle = 0.9410 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.0352 +E_coul = 26937.5222 E_long = -31663.1423 Press = 90.8900 +Volume = 11166.6774 +---------------- Step 1590000 ----- CPU = 17467.2488 (sec) ---------------- +TotEng = -3322.4842 KinEng = 644.6339 Temp = 298.7035 +PotEng = -3967.1181 E_bond = 0.8192 E_angle = 1.9073 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.0923 +E_coul = 26980.6245 E_long = -31664.5614 Press = -709.6235 +Volume = 10820.9381 +---------------- Step 1595000 ----- CPU = 17525.1183 (sec) ---------------- +TotEng = -3292.5163 KinEng = 685.3578 Temp = 317.5737 +PotEng = -3977.8741 E_bond = 0.6225 E_angle = 3.2336 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.3847 +E_coul = 26927.7336 E_long = -31664.8484 Press = 29.0158 +Volume = 11027.1674 adapt lambda = 0.2 q1 = -0.048 q2 = 0.012 ----------------- Step 1600000 ----- CPU = 8768.9048 (sec) ---------------- -TotEng = -3282.0182 KinEng = 641.7168 Temp = 297.3518 -PotEng = -3923.7349 E_bond = 1.1138 E_angle = 1.8556 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.0489 -E_coul = 27045.0825 E_long = -31691.8356 Press = -489.4236 -Volume = 11092.3396 ----------------- Step 1605000 ----- CPU = 8794.8084 (sec) ---------------- -TotEng = -3254.1644 KinEng = 643.1087 Temp = 297.9967 -PotEng = -3897.2732 E_bond = 0.5198 E_angle = 1.8385 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.5296 -E_coul = 27092.9680 E_long = -31694.1291 Press = -269.1667 -Volume = 10779.0919 ----------------- Step 1610000 ----- CPU = 8820.8215 (sec) ---------------- -TotEng = -3302.8179 KinEng = 649.4510 Temp = 300.9356 -PotEng = -3952.2689 E_bond = 0.7913 E_angle = 0.5780 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.0380 -E_coul = 27038.6210 E_long = -31691.2972 Press = -941.9553 -Volume = 10753.7528 ----------------- Step 1615000 ----- CPU = 8846.6554 (sec) ---------------- -TotEng = -3300.7269 KinEng = 631.9016 Temp = 292.8037 -PotEng = -3932.6285 E_bond = 1.5734 E_angle = 1.0235 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 679.9958 -E_coul = 27080.9387 E_long = -31696.1599 Press = -709.9846 -Volume = 10796.8348 ----------------- Step 1620000 ----- CPU = 8873.1959 (sec) ---------------- -TotEng = -3316.0768 KinEng = 668.0686 Temp = 309.5624 -PotEng = -3984.1453 E_bond = 0.9456 E_angle = 1.6258 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.5487 -E_coul = 26925.9483 E_long = -31695.2137 Press = 626.9706 -Volume = 10810.4393 ----------------- Step 1625000 ----- CPU = 8900.7353 (sec) ---------------- -TotEng = -3342.7688 KinEng = 656.4512 Temp = 304.1792 -PotEng = -3999.2200 E_bond = 1.1784 E_angle = 0.9931 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.8643 -E_coul = 26935.4661 E_long = -31692.7219 Press = -66.9268 -Volume = 10826.9779 ----------------- Step 1630000 ----- CPU = 8929.0921 (sec) ---------------- -TotEng = -3281.5441 KinEng = 631.3138 Temp = 292.5314 -PotEng = -3912.8579 E_bond = 0.5436 E_angle = 0.6959 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.4376 -E_coul = 27046.0357 E_long = -31691.5707 Press = -228.8752 -Volume = 11075.7036 ----------------- Step 1635000 ----- CPU = 8956.8098 (sec) ---------------- -TotEng = -3360.2866 KinEng = 634.3611 Temp = 293.9434 -PotEng = -3994.6476 E_bond = 1.5110 E_angle = 1.6891 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.2834 -E_coul = 26922.2460 E_long = -31694.3771 Press = 685.3301 -Volume = 10694.3640 ----------------- Step 1640000 ----- CPU = 8984.8581 (sec) ---------------- -TotEng = -3247.3076 KinEng = 664.8035 Temp = 308.0494 -PotEng = -3912.1111 E_bond = 0.6803 E_angle = 1.4078 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.6627 -E_coul = 27067.9914 E_long = -31694.8533 Press = -339.4113 -Volume = 11092.9365 ----------------- Step 1645000 ----- CPU = 9013.3469 (sec) ---------------- -TotEng = -3313.8224 KinEng = 621.4748 Temp = 287.9723 -PotEng = -3935.2972 E_bond = 1.4286 E_angle = 1.7228 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.9785 -E_coul = 27051.2751 E_long = -31694.7022 Press = -698.4787 -Volume = 10979.3235 ----------------- Step 1650000 ----- CPU = 9041.2342 (sec) ---------------- -TotEng = -3264.2893 KinEng = 621.8758 Temp = 288.1581 -PotEng = -3886.1651 E_bond = 1.6386 E_angle = 1.3128 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.6751 -E_coul = 27105.6943 E_long = -31693.4859 Press = -117.6650 -Volume = 10868.6483 ----------------- Step 1655000 ----- CPU = 9069.1331 (sec) ---------------- -TotEng = -3350.7002 KinEng = 627.3520 Temp = 290.6956 -PotEng = -3978.0522 E_bond = 1.0978 E_angle = 1.6634 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 808.5394 -E_coul = 26903.8731 E_long = -31693.2259 Press = 1149.8018 -Volume = 10767.7849 ----------------- Step 1660000 ----- CPU = 9097.1683 (sec) ---------------- -TotEng = -3300.8983 KinEng = 653.9268 Temp = 303.0095 -PotEng = -3954.8251 E_bond = 0.5787 E_angle = 0.9436 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.2698 -E_coul = 26971.6868 E_long = -31694.3039 Press = 195.3979 -Volume = 11111.2531 ----------------- Step 1665000 ----- CPU = 9125.2500 (sec) ---------------- -TotEng = -3317.7076 KinEng = 618.8083 Temp = 286.7367 -PotEng = -3936.5159 E_bond = 2.1286 E_angle = 0.2539 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.1898 -E_coul = 27016.6783 E_long = -31694.7665 Press = 185.5275 -Volume = 10821.7829 ----------------- Step 1670000 ----- CPU = 9153.2414 (sec) ---------------- -TotEng = -3275.4009 KinEng = 661.7956 Temp = 306.6557 -PotEng = -3937.1965 E_bond = 0.1472 E_angle = 1.3350 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 672.4521 -E_coul = 27081.2173 E_long = -31692.3481 Press = -1127.7718 -Volume = 10952.1775 ----------------- Step 1675000 ----- CPU = 9181.0172 (sec) ---------------- -TotEng = -3253.7071 KinEng = 644.7644 Temp = 298.7639 -PotEng = -3898.4715 E_bond = 1.5530 E_angle = 1.0108 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.1698 -E_coul = 27072.4666 E_long = -31695.6717 Press = 531.9949 -Volume = 10646.9652 ----------------- Step 1680000 ----- CPU = 9208.7104 (sec) ---------------- -TotEng = -3309.4192 KinEng = 648.4211 Temp = 300.4584 -PotEng = -3957.8403 E_bond = 0.2980 E_angle = 1.3981 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.7133 -E_coul = 27020.9373 E_long = -31692.1870 Press = -894.1767 -Volume = 10935.2317 ----------------- Step 1685000 ----- CPU = 9236.9312 (sec) ---------------- -TotEng = -3326.7692 KinEng = 616.1116 Temp = 285.4871 -PotEng = -3942.8809 E_bond = 1.8164 E_angle = 1.0263 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.8149 -E_coul = 26963.1055 E_long = -31695.6440 Press = 1003.2408 -Volume = 10938.0382 ----------------- Step 1690000 ----- CPU = 9264.4585 (sec) ---------------- -TotEng = -3288.8058 KinEng = 629.5446 Temp = 291.7116 -PotEng = -3918.3504 E_bond = 0.5300 E_angle = 0.7327 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.6837 -E_coul = 27020.1233 E_long = -31691.4201 Press = 725.9068 -Volume = 10711.3875 ----------------- Step 1695000 ----- CPU = 9292.2492 (sec) ---------------- -TotEng = -3300.2155 KinEng = 659.4407 Temp = 305.5645 -PotEng = -3959.6563 E_bond = 0.4229 E_angle = 0.7112 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.2457 -E_coul = 26968.9555 E_long = -31692.9916 Press = 332.6153 -Volume = 10907.4769 +---------------- Step 1600000 ----- CPU = 17579.0757 (sec) ---------------- +TotEng = -3290.4637 KinEng = 634.2837 Temp = 293.9075 +PotEng = -3924.7474 E_bond = 1.9891 E_angle = 1.8368 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.7487 +E_coul = 26993.9760 E_long = -31662.2980 Press = -297.3337 +Volume = 10931.4404 +---------------- Step 1605000 ----- CPU = 17630.9956 (sec) ---------------- +TotEng = -3328.5334 KinEng = 640.8239 Temp = 296.9380 +PotEng = -3969.3573 E_bond = 0.3304 E_angle = 5.0153 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.2939 +E_coul = 26941.8093 E_long = -31662.8062 Press = -57.2380 +Volume = 10992.2369 +---------------- Step 1610000 ----- CPU = 17682.1283 (sec) ---------------- +TotEng = -3289.6862 KinEng = 650.8662 Temp = 301.5913 +PotEng = -3940.5523 E_bond = 1.2119 E_angle = 0.8817 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.2663 +E_coul = 27016.6995 E_long = -31665.6118 Press = -932.3968 +Volume = 11229.2344 +---------------- Step 1615000 ----- CPU = 17733.4419 (sec) ---------------- +TotEng = -3324.6047 KinEng = 669.8124 Temp = 310.3704 +PotEng = -3994.4171 E_bond = 1.5388 E_angle = 2.5827 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 815.8599 +E_coul = 26850.4415 E_long = -31664.8400 Press = 690.3466 +Volume = 10903.4134 +---------------- Step 1620000 ----- CPU = 17783.8707 (sec) ---------------- +TotEng = -3311.1984 KinEng = 634.6972 Temp = 294.0991 +PotEng = -3945.8956 E_bond = 0.8101 E_angle = 2.6561 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 809.0229 +E_coul = 26905.9721 E_long = -31664.3568 Press = 1527.6077 +Volume = 10871.4407 +---------------- Step 1625000 ----- CPU = 17840.3821 (sec) ---------------- +TotEng = -3296.2127 KinEng = 629.0802 Temp = 291.4964 +PotEng = -3925.2929 E_bond = 0.6814 E_angle = 2.5645 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 802.4063 +E_coul = 26932.8542 E_long = -31663.7994 Press = 1306.4072 +Volume = 10857.4500 +---------------- Step 1630000 ----- CPU = 17896.0052 (sec) ---------------- +TotEng = -3325.0284 KinEng = 647.1653 Temp = 299.8765 +PotEng = -3972.1937 E_bond = 0.9159 E_angle = 1.4890 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.2605 +E_coul = 26971.7651 E_long = -31665.6241 Press = -617.0596 +Volume = 10958.6255 +---------------- Step 1635000 ----- CPU = 17950.8528 (sec) ---------------- +TotEng = -3321.5603 KinEng = 662.4284 Temp = 306.9489 +PotEng = -3983.9887 E_bond = 1.7857 E_angle = 3.2420 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.7471 +E_coul = 26911.3999 E_long = -31667.1634 Press = 450.4350 +Volume = 10942.0239 +---------------- Step 1640000 ----- CPU = 18006.0867 (sec) ---------------- +TotEng = -3347.9858 KinEng = 618.9742 Temp = 286.8135 +PotEng = -3966.9600 E_bond = 0.8667 E_angle = 3.5958 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.1756 +E_coul = 26967.6815 E_long = -31665.2796 Press = -806.7720 +Volume = 11085.0660 +---------------- Step 1645000 ----- CPU = 18062.7145 (sec) ---------------- +TotEng = -3376.7364 KinEng = 637.7885 Temp = 295.5315 +PotEng = -4014.5250 E_bond = 0.8495 E_angle = 1.3631 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 813.9390 +E_coul = 26835.2349 E_long = -31665.9115 Press = 720.2862 +Volume = 10947.5280 +---------------- Step 1650000 ----- CPU = 18117.1232 (sec) ---------------- +TotEng = -3293.4669 KinEng = 660.7421 Temp = 306.1675 +PotEng = -3954.2090 E_bond = 0.7517 E_angle = 2.1794 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.2438 +E_coul = 26942.4515 E_long = -31662.8355 Press = 143.5960 +Volume = 11026.1928 +---------------- Step 1655000 ----- CPU = 18172.3952 (sec) ---------------- +TotEng = -3311.3092 KinEng = 639.7708 Temp = 296.4500 +PotEng = -3951.0800 E_bond = 0.3310 E_angle = 3.5923 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.2332 +E_coul = 26967.5536 E_long = -31664.7900 Press = 24.6095 +Volume = 10853.3628 +---------------- Step 1660000 ----- CPU = 18227.8337 (sec) ---------------- +TotEng = -3320.3599 KinEng = 671.0745 Temp = 310.9553 +PotEng = -3991.4344 E_bond = 0.6234 E_angle = 3.6471 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.8659 +E_coul = 26885.3852 E_long = -31663.9560 Press = 479.9177 +Volume = 11041.4126 +---------------- Step 1665000 ----- CPU = 18283.3607 (sec) ---------------- +TotEng = -3358.7583 KinEng = 623.9912 Temp = 289.1383 +PotEng = -3982.7495 E_bond = 0.6055 E_angle = 3.7835 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 818.9579 +E_coul = 26860.0023 E_long = -31666.0987 Press = 1113.2484 +Volume = 11003.4941 +---------------- Step 1670000 ----- CPU = 18338.1505 (sec) ---------------- +TotEng = -3234.9223 KinEng = 654.5953 Temp = 303.3193 +PotEng = -3889.5175 E_bond = 2.0997 E_angle = 0.8405 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.5734 +E_coul = 27030.6653 E_long = -31656.6964 Press = -257.7265 +Volume = 11295.5669 +---------------- Step 1675000 ----- CPU = 18393.9923 (sec) ---------------- +TotEng = -3303.5668 KinEng = 651.8746 Temp = 302.0586 +PotEng = -3955.4413 E_bond = 2.2339 E_angle = 2.5119 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.5430 +E_coul = 26963.5469 E_long = -31661.2771 Press = -191.0139 +Volume = 11029.0397 +---------------- Step 1680000 ----- CPU = 18449.9773 (sec) ---------------- +TotEng = -3287.7730 KinEng = 630.9716 Temp = 292.3728 +PotEng = -3918.7446 E_bond = 3.4109 E_angle = 2.3983 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 809.4503 +E_coul = 26930.0554 E_long = -31664.0595 Press = 2013.9867 +Volume = 10838.3954 +---------------- Step 1685000 ----- CPU = 18505.1093 (sec) ---------------- +TotEng = -3328.2469 KinEng = 592.6480 Temp = 274.6148 +PotEng = -3920.8950 E_bond = 0.3555 E_angle = 1.3324 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 687.5080 +E_coul = 27052.1942 E_long = -31662.2851 Press = -1395.5974 +Volume = 11248.5421 +---------------- Step 1690000 ----- CPU = 18560.3591 (sec) ---------------- +TotEng = -3302.2294 KinEng = 647.8491 Temp = 300.1933 +PotEng = -3950.0785 E_bond = 0.4839 E_angle = 3.6498 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.9586 +E_coul = 26942.6955 E_long = -31663.8663 Press = 718.8414 +Volume = 10880.2023 +---------------- Step 1695000 ----- CPU = 18617.5807 (sec) ---------------- +TotEng = -3361.7582 KinEng = 635.3362 Temp = 294.3952 +PotEng = -3997.0944 E_bond = 1.2211 E_angle = 3.7275 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.1210 +E_coul = 26905.7419 E_long = -31666.9059 Press = 91.8398 +Volume = 10962.3521 adapt lambda = 0.15 q1 = -0.036 q2 = 0.009 ----------------- Step 1700000 ----- CPU = 9319.8595 (sec) ---------------- -TotEng = -3309.1481 KinEng = 652.7160 Temp = 302.4485 -PotEng = -3961.8640 E_bond = 1.2241 E_angle = 1.1766 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.4230 -E_coul = 27005.0243 E_long = -31695.7120 Press = -38.4830 -Volume = 10805.5542 ----------------- Step 1705000 ----- CPU = 9345.8770 (sec) ---------------- -TotEng = -3294.9945 KinEng = 637.9100 Temp = 295.5878 -PotEng = -3932.9045 E_bond = 1.2484 E_angle = 0.7656 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.1756 -E_coul = 27043.8591 E_long = -31692.9533 Press = -704.2546 -Volume = 10962.0264 ----------------- Step 1710000 ----- CPU = 9371.5589 (sec) ---------------- -TotEng = -3321.9762 KinEng = 633.1118 Temp = 293.3645 -PotEng = -3955.0880 E_bond = 0.6824 E_angle = 1.4965 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.4353 -E_coul = 26976.0699 E_long = -31693.7721 Press = 423.3486 -Volume = 10820.5213 ----------------- Step 1715000 ----- CPU = 9397.6757 (sec) ---------------- -TotEng = -3300.0521 KinEng = 649.8249 Temp = 301.1088 -PotEng = -3949.8770 E_bond = 1.0138 E_angle = 0.8087 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.4958 -E_coul = 27000.8518 E_long = -31694.0472 Press = 737.4936 -Volume = 10569.7458 ----------------- Step 1720000 ----- CPU = 9423.3273 (sec) ---------------- -TotEng = -3355.7806 KinEng = 619.0312 Temp = 286.8400 -PotEng = -3974.8118 E_bond = 1.1045 E_angle = 0.8439 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.7078 -E_coul = 26948.9336 E_long = -31694.4017 Press = -120.5541 -Volume = 11221.1150 ----------------- Step 1725000 ----- CPU = 9450.3480 (sec) ---------------- -TotEng = -3317.5418 KinEng = 654.4073 Temp = 303.2322 -PotEng = -3971.9490 E_bond = 0.6315 E_angle = 1.2353 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.7287 -E_coul = 26937.1858 E_long = -31691.7303 Press = 553.7391 -Volume = 10940.5987 ----------------- Step 1730000 ----- CPU = 9478.0708 (sec) ---------------- -TotEng = -3272.4070 KinEng = 655.0617 Temp = 303.5354 -PotEng = -3927.4686 E_bond = 1.7287 E_angle = 0.5403 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.1823 -E_coul = 26986.0496 E_long = -31692.9695 Press = 1088.0923 -Volume = 10838.7795 ----------------- Step 1735000 ----- CPU = 9506.0854 (sec) ---------------- -TotEng = -3304.3714 KinEng = 646.5847 Temp = 299.6074 -PotEng = -3950.9561 E_bond = 0.5396 E_angle = 1.1586 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 687.3805 -E_coul = 27054.6712 E_long = -31694.7061 Press = -1304.6824 -Volume = 11151.8469 ----------------- Step 1740000 ----- CPU = 9534.5596 (sec) ---------------- -TotEng = -3241.2292 KinEng = 679.6538 Temp = 314.9306 -PotEng = -3920.8830 E_bond = 0.8130 E_angle = 0.8125 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.5916 -E_coul = 27057.4829 E_long = -31693.5830 Press = -354.5453 -Volume = 10990.5783 ----------------- Step 1745000 ----- CPU = 9562.8887 (sec) ---------------- -TotEng = -3273.2780 KinEng = 662.6984 Temp = 307.0740 -PotEng = -3935.9763 E_bond = 1.1023 E_angle = 1.6597 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.4264 -E_coul = 26999.2455 E_long = -31695.4103 Press = 294.3278 -Volume = 11142.4575 ----------------- Step 1750000 ----- CPU = 9591.0147 (sec) ---------------- -TotEng = -3303.4260 KinEng = 668.9457 Temp = 309.9688 -PotEng = -3972.3717 E_bond = 1.0004 E_angle = 0.8454 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.9453 -E_coul = 26946.0620 E_long = -31694.2248 Press = 545.4658 -Volume = 10933.1198 ----------------- Step 1755000 ----- CPU = 9619.2749 (sec) ---------------- -TotEng = -3300.9339 KinEng = 624.1870 Temp = 289.2290 -PotEng = -3925.1209 E_bond = 1.4277 E_angle = 0.5380 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.9949 -E_coul = 27047.2760 E_long = -31695.3574 Press = -312.8885 -Volume = 10888.2599 ----------------- Step 1760000 ----- CPU = 9647.5406 (sec) ---------------- -TotEng = -3244.7322 KinEng = 672.0653 Temp = 311.4143 -PotEng = -3916.7975 E_bond = 0.3596 E_angle = 0.4260 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 664.3163 -E_coul = 27113.4642 E_long = -31695.3635 Press = -1094.2782 -Volume = 10986.7235 ----------------- Step 1765000 ----- CPU = 9675.0456 (sec) ---------------- -TotEng = -3353.3926 KinEng = 631.1096 Temp = 292.4367 -PotEng = -3984.5022 E_bond = 1.6256 E_angle = 1.0877 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.2594 -E_coul = 26927.8180 E_long = -31692.2929 Press = 370.2214 -Volume = 10980.1018 ----------------- Step 1770000 ----- CPU = 9702.4806 (sec) ---------------- -TotEng = -3259.7322 KinEng = 662.6865 Temp = 307.0685 -PotEng = -3922.4187 E_bond = 0.1556 E_angle = 0.7784 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.3951 -E_coul = 27017.4288 E_long = -31692.1767 Press = 463.0255 -Volume = 10871.8547 ----------------- Step 1775000 ----- CPU = 9730.5615 (sec) ---------------- -TotEng = -3317.4438 KinEng = 647.2289 Temp = 299.9059 -PotEng = -3964.6727 E_bond = 1.6656 E_angle = 0.5574 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.0622 -E_coul = 26977.0735 E_long = -31693.0314 Press = 222.9508 -Volume = 10776.1018 ----------------- Step 1780000 ----- CPU = 9758.3946 (sec) ---------------- -TotEng = -3438.1042 KinEng = 581.2978 Temp = 269.3555 -PotEng = -4019.4020 E_bond = 2.1546 E_angle = 0.3371 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.1081 -E_coul = 26887.1902 E_long = -31694.1921 Press = -136.2600 -Volume = 11100.8325 ----------------- Step 1785000 ----- CPU = 9785.8435 (sec) ---------------- -TotEng = -3399.5770 KinEng = 620.5203 Temp = 287.5300 -PotEng = -4020.0973 E_bond = 1.5093 E_angle = 0.2467 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.2938 -E_coul = 26892.0903 E_long = -31697.2374 Press = -351.1895 -Volume = 11259.0041 ----------------- Step 1790000 ----- CPU = 9813.4324 (sec) ---------------- -TotEng = -3345.4048 KinEng = 629.3299 Temp = 291.6121 -PotEng = -3974.7347 E_bond = 0.2266 E_angle = 1.2544 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.2166 -E_coul = 26984.1513 E_long = -31696.5836 Press = -417.5990 -Volume = 10897.4907 ----------------- Step 1795000 ----- CPU = 9841.3835 (sec) ---------------- -TotEng = -3391.3031 KinEng = 611.0670 Temp = 283.1496 -PotEng = -4002.3701 E_bond = 0.6882 E_angle = 0.7071 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.3859 -E_coul = 26915.5976 E_long = -31696.7489 Press = -18.1320 -Volume = 10980.6649 +---------------- Step 1700000 ----- CPU = 18674.6509 (sec) ---------------- +TotEng = -3277.5405 KinEng = 659.1624 Temp = 305.4355 +PotEng = -3936.7029 E_bond = 1.4642 E_angle = 2.0274 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.0452 +E_coul = 26976.0090 E_long = -31663.2487 Press = 57.5246 +Volume = 11077.0291 +---------------- Step 1705000 ----- CPU = 18725.2319 (sec) ---------------- +TotEng = -3307.5420 KinEng = 642.4672 Temp = 297.6995 +PotEng = -3950.0091 E_bond = 2.0526 E_angle = 4.9705 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.8434 +E_coul = 26928.3539 E_long = -31663.2296 Press = 644.4847 +Volume = 10843.6433 +---------------- Step 1710000 ----- CPU = 18773.2225 (sec) ---------------- +TotEng = -3266.8077 KinEng = 667.9708 Temp = 309.5171 +PotEng = -3934.7785 E_bond = 1.6730 E_angle = 4.5532 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.7790 +E_coul = 26938.9490 E_long = -31662.7327 Press = 988.2583 +Volume = 10938.9740 +---------------- Step 1715000 ----- CPU = 18826.8044 (sec) ---------------- +TotEng = -3358.1590 KinEng = 627.4566 Temp = 290.7440 +PotEng = -3985.6155 E_bond = 1.7912 E_angle = 2.0000 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.5083 +E_coul = 26916.8869 E_long = -31663.8018 Press = -150.1011 +Volume = 11076.7667 +---------------- Step 1720000 ----- CPU = 18879.7473 (sec) ---------------- +TotEng = -3247.7920 KinEng = 636.1546 Temp = 294.7744 +PotEng = -3883.9466 E_bond = 0.8257 E_angle = 3.7628 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.1865 +E_coul = 27076.0780 E_long = -31661.7996 Press = -314.9070 +Volume = 10818.0274 +---------------- Step 1725000 ----- CPU = 18935.7141 (sec) ---------------- +TotEng = -3258.3019 KinEng = 651.7383 Temp = 301.9954 +PotEng = -3910.0402 E_bond = 0.8936 E_angle = 4.7888 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.0479 +E_coul = 26989.6816 E_long = -31664.4521 Press = 276.9756 +Volume = 11148.6571 +---------------- Step 1730000 ----- CPU = 18988.9506 (sec) ---------------- +TotEng = -3339.7281 KinEng = 664.2647 Temp = 307.7998 +PotEng = -4003.9928 E_bond = 0.2385 E_angle = 1.5724 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.4309 +E_coul = 26936.3752 E_long = -31663.6098 Press = -1432.4207 +Volume = 11286.0652 +---------------- Step 1735000 ----- CPU = 19044.3816 (sec) ---------------- +TotEng = -3274.2206 KinEng = 640.8496 Temp = 296.9499 +PotEng = -3915.0701 E_bond = 0.8082 E_angle = 3.2068 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.2451 +E_coul = 26991.8409 E_long = -31665.1712 Press = 198.7401 +Volume = 10982.0429 +---------------- Step 1740000 ----- CPU = 19100.3203 (sec) ---------------- +TotEng = -3331.7232 KinEng = 622.7018 Temp = 288.5408 +PotEng = -3954.4249 E_bond = 0.3747 E_angle = 2.1465 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.6533 +E_coul = 26947.9213 E_long = -31661.5206 Press = -93.4941 +Volume = 10957.2960 +---------------- Step 1745000 ----- CPU = 19156.2022 (sec) ---------------- +TotEng = -3336.1574 KinEng = 671.8283 Temp = 311.3045 +PotEng = -4007.9858 E_bond = 0.9288 E_angle = 2.5118 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.2903 +E_coul = 26867.0439 E_long = -31667.7605 Press = 803.8872 +Volume = 10748.3336 +---------------- Step 1750000 ----- CPU = 19212.8227 (sec) ---------------- +TotEng = -3317.2650 KinEng = 635.3450 Temp = 294.3993 +PotEng = -3952.6100 E_bond = 0.1355 E_angle = 4.1939 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.5416 +E_coul = 26955.4265 E_long = -31663.9074 Press = 31.9096 +Volume = 11004.7944 +---------------- Step 1755000 ----- CPU = 19269.4211 (sec) ---------------- +TotEng = -3317.1888 KinEng = 633.7715 Temp = 293.6702 +PotEng = -3950.9603 E_bond = 1.0832 E_angle = 3.0166 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.2007 +E_coul = 26997.7788 E_long = -31666.0397 Press = -1006.8247 +Volume = 11012.8662 +---------------- Step 1760000 ----- CPU = 19324.9380 (sec) ---------------- +TotEng = -3366.1988 KinEng = 644.0693 Temp = 298.4419 +PotEng = -4010.2681 E_bond = 1.0172 E_angle = 4.9818 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.9737 +E_coul = 26879.3461 E_long = -31661.5869 Press = -130.1822 +Volume = 10911.0315 +---------------- Step 1765000 ----- CPU = 19380.1449 (sec) ---------------- +TotEng = -3381.1667 KinEng = 628.8473 Temp = 291.3884 +PotEng = -4010.0140 E_bond = 1.4546 E_angle = 1.9153 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.1327 +E_coul = 26896.4458 E_long = -31665.9623 Press = -412.7580 +Volume = 10909.5183 +---------------- Step 1770000 ----- CPU = 19437.6500 (sec) ---------------- +TotEng = -3375.7017 KinEng = 598.1114 Temp = 277.1464 +PotEng = -3973.8131 E_bond = 1.5070 E_angle = 2.2778 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.5833 +E_coul = 26913.3820 E_long = -31665.5632 Press = 310.6086 +Volume = 10854.8593 +---------------- Step 1775000 ----- CPU = 19494.5117 (sec) ---------------- +TotEng = -3317.7968 KinEng = 657.7611 Temp = 304.7862 +PotEng = -3975.5579 E_bond = 0.2594 E_angle = 2.8698 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.0395 +E_coul = 26976.7176 E_long = -31665.4442 Press = -829.2568 +Volume = 10970.4027 +---------------- Step 1780000 ----- CPU = 19550.4209 (sec) ---------------- +TotEng = -3299.9412 KinEng = 668.6730 Temp = 309.8425 +PotEng = -3968.6143 E_bond = 1.9034 E_angle = 2.9472 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.3569 +E_coul = 26963.5719 E_long = -31664.3936 Press = -95.6780 +Volume = 10786.0129 +---------------- Step 1785000 ----- CPU = 19605.2793 (sec) ---------------- +TotEng = -3356.1235 KinEng = 608.0803 Temp = 281.7657 +PotEng = -3964.2038 E_bond = 1.6199 E_angle = 2.6177 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.7674 +E_coul = 26930.7821 E_long = -31666.9909 Press = 633.3085 +Volume = 10813.3087 +---------------- Step 1790000 ----- CPU = 19660.0796 (sec) ---------------- +TotEng = -3325.1725 KinEng = 641.3761 Temp = 297.1939 +PotEng = -3966.5486 E_bond = 0.3661 E_angle = 1.7040 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.9999 +E_coul = 26949.1124 E_long = -31660.7309 Press = 25.9161 +Volume = 10675.3364 +---------------- Step 1795000 ----- CPU = 19715.4847 (sec) ---------------- +TotEng = -3345.7824 KinEng = 635.2117 Temp = 294.3375 +PotEng = -3980.9942 E_bond = 0.8066 E_angle = 1.8357 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.5413 +E_coul = 26917.7261 E_long = -31666.9038 Press = 505.6751 +Volume = 10734.3636 adapt lambda = 0.1 q1 = -0.024 q2 = 0.006 ----------------- Step 1800000 ----- CPU = 9869.1712 (sec) ---------------- -TotEng = -3347.0349 KinEng = 651.6845 Temp = 301.9705 -PotEng = -3998.7194 E_bond = 0.6503 E_angle = 0.8473 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.9263 -E_coul = 26912.4400 E_long = -31696.5833 Press = 709.3748 -Volume = 10839.0112 ----------------- Step 1805000 ----- CPU = 9895.1349 (sec) ---------------- -TotEng = -3309.6117 KinEng = 653.5042 Temp = 302.8137 -PotEng = -3963.1159 E_bond = 0.8035 E_angle = 0.4594 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.4541 -E_coul = 26932.9873 E_long = -31692.8202 Press = 1475.1309 -Volume = 10657.5715 ----------------- Step 1810000 ----- CPU = 9921.1006 (sec) ---------------- -TotEng = -3270.4005 KinEng = 643.6039 Temp = 298.2262 -PotEng = -3914.0045 E_bond = 0.9671 E_angle = 0.5689 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.5501 -E_coul = 27002.8067 E_long = -31692.8973 Press = 764.1031 -Volume = 11026.0848 ----------------- Step 1815000 ----- CPU = 9946.5370 (sec) ---------------- -TotEng = -3305.2940 KinEng = 638.0770 Temp = 295.6652 -PotEng = -3943.3710 E_bond = 0.6644 E_angle = 0.5884 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.0541 -E_coul = 27018.2812 E_long = -31695.9591 Press = -152.1781 -Volume = 10968.6913 ----------------- Step 1820000 ----- CPU = 9972.6725 (sec) ---------------- -TotEng = -3311.2948 KinEng = 640.7117 Temp = 296.8861 -PotEng = -3952.0065 E_bond = 0.5235 E_angle = 0.4325 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 846.7684 -E_coul = 26891.6744 E_long = -31691.4053 Press = 1916.1600 -Volume = 10977.9854 ----------------- Step 1825000 ----- CPU = 10000.8591 (sec) ---------------- -TotEng = -3301.4206 KinEng = 639.4269 Temp = 296.2907 -PotEng = -3940.8475 E_bond = 1.1526 E_angle = 0.7109 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.1189 -E_coul = 26992.4288 E_long = -31695.2586 Press = 305.0582 -Volume = 10873.4640 ----------------- Step 1830000 ----- CPU = 10028.6796 (sec) ---------------- -TotEng = -3276.5336 KinEng = 680.1718 Temp = 315.1706 -PotEng = -3956.7054 E_bond = 1.7491 E_angle = 0.7564 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.5473 -E_coul = 26977.4424 E_long = -31695.2007 Press = 254.7271 -Volume = 10937.9890 ----------------- Step 1835000 ----- CPU = 10057.4080 (sec) ---------------- -TotEng = -3382.9922 KinEng = 610.1130 Temp = 282.7076 -PotEng = -3993.1053 E_bond = 1.3903 E_angle = 0.6157 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.3590 -E_coul = 26917.0639 E_long = -31694.5341 Press = 377.3641 -Volume = 10908.6038 ----------------- Step 1840000 ----- CPU = 10085.3858 (sec) ---------------- -TotEng = -3331.4987 KinEng = 630.0168 Temp = 291.9303 -PotEng = -3961.5155 E_bond = 1.2377 E_angle = 0.4966 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 687.6065 -E_coul = 27046.0740 E_long = -31696.9303 Press = -945.1097 -Volume = 10856.6786 ----------------- Step 1845000 ----- CPU = 10113.2220 (sec) ---------------- -TotEng = -3313.0010 KinEng = 629.7812 Temp = 291.8212 -PotEng = -3942.7821 E_bond = 1.0912 E_angle = 1.1634 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.9050 -E_coul = 27000.0891 E_long = -31697.0309 Press = 122.6129 -Volume = 11073.6072 ----------------- Step 1850000 ----- CPU = 10141.8617 (sec) ---------------- -TotEng = -3289.7438 KinEng = 651.1429 Temp = 301.7196 -PotEng = -3940.8868 E_bond = 1.3044 E_angle = 0.3068 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.4581 -E_coul = 27031.8286 E_long = -31697.7847 Press = -190.3337 -Volume = 10869.5661 ----------------- Step 1855000 ----- CPU = 10169.6799 (sec) ---------------- -TotEng = -3287.9622 KinEng = 637.2101 Temp = 295.2635 -PotEng = -3925.1723 E_bond = 1.4071 E_angle = 0.7430 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.4194 -E_coul = 26975.9623 E_long = -31697.7041 Press = 1449.4967 -Volume = 10839.2812 ----------------- Step 1860000 ----- CPU = 10197.3744 (sec) ---------------- -TotEng = -3330.3482 KinEng = 656.6235 Temp = 304.2591 -PotEng = -3986.9716 E_bond = 1.9704 E_angle = 0.6207 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.0532 -E_coul = 26939.3300 E_long = -31692.9460 Press = 257.5119 -Volume = 10929.9502 ----------------- Step 1865000 ----- CPU = 10224.9177 (sec) ---------------- -TotEng = -3358.0468 KinEng = 639.8720 Temp = 296.4970 -PotEng = -3997.9188 E_bond = 1.7859 E_angle = 0.7235 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.4079 -E_coul = 26906.9449 E_long = -31696.7809 Press = 606.8042 -Volume = 10891.0017 ----------------- Step 1870000 ----- CPU = 10252.6168 (sec) ---------------- -TotEng = -3307.0336 KinEng = 639.8066 Temp = 296.4666 -PotEng = -3946.8402 E_bond = 1.5260 E_angle = 0.6484 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.2406 -E_coul = 26961.4956 E_long = -31693.7507 Press = 958.7679 -Volume = 10767.6475 ----------------- Step 1875000 ----- CPU = 10280.9454 (sec) ---------------- -TotEng = -3262.6682 KinEng = 633.0086 Temp = 293.3167 -PotEng = -3895.6767 E_bond = 2.3357 E_angle = 0.8416 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.7952 -E_coul = 27068.0017 E_long = -31692.6510 Press = 99.6303 -Volume = 11027.6060 ----------------- Step 1880000 ----- CPU = 10308.6905 (sec) ---------------- -TotEng = -3334.6543 KinEng = 630.2332 Temp = 292.0306 -PotEng = -3964.8874 E_bond = 1.6438 E_angle = 0.6889 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.2938 -E_coul = 27027.7180 E_long = -31695.2319 Press = -878.2856 -Volume = 10808.0121 ----------------- Step 1885000 ----- CPU = 10336.2586 (sec) ---------------- -TotEng = -3298.6546 KinEng = 640.3712 Temp = 296.7283 -PotEng = -3939.0258 E_bond = 1.3871 E_angle = 0.5255 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.2561 -E_coul = 26999.8288 E_long = -31694.0233 Press = 228.1861 -Volume = 11064.2807 ----------------- Step 1890000 ----- CPU = 10363.9760 (sec) ---------------- -TotEng = -3333.8996 KinEng = 641.3522 Temp = 297.1828 -PotEng = -3975.2518 E_bond = 0.5412 E_angle = 1.4360 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.4028 -E_coul = 26963.3622 E_long = -31695.9940 Press = -10.8904 -Volume = 10868.6574 ----------------- Step 1895000 ----- CPU = 10391.5578 (sec) ---------------- -TotEng = -3284.5734 KinEng = 634.4834 Temp = 294.0000 -PotEng = -3919.0567 E_bond = 1.8230 E_angle = 1.3661 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.4416 -E_coul = 27056.8328 E_long = -31693.5202 Press = -189.8063 -Volume = 10836.1757 +---------------- Step 1800000 ----- CPU = 19771.5791 (sec) ---------------- +TotEng = -3306.0640 KinEng = 647.5910 Temp = 300.0737 +PotEng = -3953.6550 E_bond = 0.3161 E_angle = 0.5921 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.4484 +E_coul = 26963.2377 E_long = -31663.2492 Press = -543.3128 +Volume = 11249.4872 +---------------- Step 1805000 ----- CPU = 19822.4741 (sec) ---------------- +TotEng = -3379.5686 KinEng = 642.3619 Temp = 297.6507 +PotEng = -4021.9305 E_bond = 0.3774 E_angle = 3.6428 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 817.2374 +E_coul = 26823.9208 E_long = -31667.1090 Press = 845.6310 +Volume = 10868.0649 +---------------- Step 1810000 ----- CPU = 19874.3932 (sec) ---------------- +TotEng = -3375.5355 KinEng = 661.3615 Temp = 306.4545 +PotEng = -4036.8970 E_bond = 0.4001 E_angle = 2.6194 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 815.3208 +E_coul = 26808.0705 E_long = -31663.3078 Press = 1197.8668 +Volume = 10714.4454 +---------------- Step 1815000 ----- CPU = 19925.4464 (sec) ---------------- +TotEng = -3289.9615 KinEng = 624.9948 Temp = 289.6033 +PotEng = -3914.9563 E_bond = 1.1846 E_angle = 2.9408 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.5218 +E_coul = 27000.9648 E_long = -31664.5683 Press = -29.1940 +Volume = 11003.0792 +---------------- Step 1820000 ----- CPU = 19977.1522 (sec) ---------------- +TotEng = -3296.9942 KinEng = 649.4757 Temp = 300.9470 +PotEng = -3946.4699 E_bond = 0.5780 E_angle = 1.9238 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.7797 +E_coul = 26953.5790 E_long = -31663.3304 Press = 542.7022 +Volume = 10913.1981 +---------------- Step 1825000 ----- CPU = 20033.2725 (sec) ---------------- +TotEng = -3299.0200 KinEng = 639.1004 Temp = 296.1394 +PotEng = -3938.1205 E_bond = 1.0838 E_angle = 3.9874 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.5791 +E_coul = 26948.2272 E_long = -31663.9979 Press = 379.8963 +Volume = 11031.4476 +---------------- Step 1830000 ----- CPU = 20088.7287 (sec) ---------------- +TotEng = -3228.6574 KinEng = 649.2485 Temp = 300.8417 +PotEng = -3877.9059 E_bond = 0.5107 E_angle = 4.5122 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.6647 +E_coul = 27057.7189 E_long = -31665.3124 Press = 264.8675 +Volume = 10931.5607 +---------------- Step 1835000 ----- CPU = 20144.8762 (sec) ---------------- +TotEng = -3248.4805 KinEng = 666.8662 Temp = 309.0052 +PotEng = -3915.3467 E_bond = 1.8159 E_angle = 1.4881 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.5027 +E_coul = 27016.8834 E_long = -31664.0368 Press = -339.7849 +Volume = 11163.0547 +---------------- Step 1840000 ----- CPU = 20199.4581 (sec) ---------------- +TotEng = -3217.3798 KinEng = 658.8960 Temp = 305.3121 +PotEng = -3876.2758 E_bond = 1.3104 E_angle = 3.9732 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.5679 +E_coul = 27061.0144 E_long = -31662.1416 Press = 161.3510 +Volume = 10876.8239 +---------------- Step 1845000 ----- CPU = 20255.5748 (sec) ---------------- +TotEng = -3303.4333 KinEng = 653.8165 Temp = 302.9584 +PotEng = -3957.2498 E_bond = 0.4361 E_angle = 3.7826 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.8849 +E_coul = 26983.3556 E_long = -31664.7089 Press = -151.3585 +Volume = 10836.9030 +---------------- Step 1850000 ----- CPU = 20311.6245 (sec) ---------------- +TotEng = -3320.8708 KinEng = 649.1417 Temp = 300.7922 +PotEng = -3970.0125 E_bond = 0.3916 E_angle = 4.0102 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.8166 +E_coul = 26934.5095 E_long = -31662.7403 Press = -261.2857 +Volume = 11197.0008 +---------------- Step 1855000 ----- CPU = 20366.6412 (sec) ---------------- +TotEng = -3316.5180 KinEng = 658.6286 Temp = 305.1882 +PotEng = -3975.1466 E_bond = 1.3811 E_angle = 4.1312 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.6905 +E_coul = 26928.4278 E_long = -31664.7773 Press = 457.7984 +Volume = 10739.1705 +---------------- Step 1860000 ----- CPU = 20423.0918 (sec) ---------------- +TotEng = -3328.4550 KinEng = 628.9934 Temp = 291.4561 +PotEng = -3957.4484 E_bond = 1.3900 E_angle = 0.3459 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.5963 +E_coul = 26981.8034 E_long = -31661.5840 Press = -462.5291 +Volume = 10905.0638 +---------------- Step 1865000 ----- CPU = 20478.2677 (sec) ---------------- +TotEng = -3305.4749 KinEng = 649.4227 Temp = 300.9224 +PotEng = -3954.8976 E_bond = 0.8755 E_angle = 3.8434 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.1944 +E_coul = 26953.6980 E_long = -31665.5090 Press = 312.4622 +Volume = 10868.5436 +---------------- Step 1870000 ----- CPU = 20534.6720 (sec) ---------------- +TotEng = -3223.0816 KinEng = 640.3838 Temp = 296.7341 +PotEng = -3863.4655 E_bond = 0.7833 E_angle = 2.9198 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 666.9942 +E_coul = 27129.1471 E_long = -31663.3099 Press = -1012.4376 +Volume = 11020.1071 +---------------- Step 1875000 ----- CPU = 20589.7579 (sec) ---------------- +TotEng = -3258.3752 KinEng = 666.1463 Temp = 308.6717 +PotEng = -3924.5216 E_bond = 1.0534 E_angle = 5.0131 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.3630 +E_coul = 27011.3262 E_long = -31659.2773 Press = -669.7139 +Volume = 11064.4089 +---------------- Step 1880000 ----- CPU = 20645.1983 (sec) ---------------- +TotEng = -3321.3635 KinEng = 645.6168 Temp = 299.1589 +PotEng = -3966.9803 E_bond = 1.4878 E_angle = 3.7574 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.4190 +E_coul = 26946.8675 E_long = -31665.5120 Press = -2.9620 +Volume = 11000.5658 +---------------- Step 1885000 ----- CPU = 20701.0450 (sec) ---------------- +TotEng = -3287.2327 KinEng = 640.6946 Temp = 296.8781 +PotEng = -3927.9272 E_bond = 1.1125 E_angle = 4.3211 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 826.4972 +E_coul = 26904.4578 E_long = -31664.3159 Press = 1444.3865 +Volume = 10950.5403 +---------------- Step 1890000 ----- CPU = 20757.6996 (sec) ---------------- +TotEng = -3379.1208 KinEng = 648.4104 Temp = 300.4534 +PotEng = -4027.5312 E_bond = 0.6097 E_angle = 2.8556 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.4050 +E_coul = 26945.6053 E_long = -31666.0067 Press = -1262.0361 +Volume = 10593.2926 +---------------- Step 1895000 ----- CPU = 20813.8072 (sec) ---------------- +TotEng = -3333.3206 KinEng = 655.4596 Temp = 303.7198 +PotEng = -3988.7803 E_bond = 0.5395 E_angle = 4.4535 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.1324 +E_coul = 26926.7066 E_long = -31664.6122 Press = -250.3400 +Volume = 10779.0175 adapt lambda = 0.05 q1 = -0.012 q2 = 0.003 ----------------- Step 1900000 ----- CPU = 10419.4377 (sec) ---------------- -TotEng = -3340.7722 KinEng = 612.1878 Temp = 283.6690 -PotEng = -3952.9600 E_bond = 1.1021 E_angle = 1.1174 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.5048 -E_coul = 27032.7959 E_long = -31692.4803 Press = -742.0718 -Volume = 10965.7934 ----------------- Step 1905000 ----- CPU = 10446.2270 (sec) ---------------- -TotEng = -3257.4569 KinEng = 670.4707 Temp = 310.6754 -PotEng = -3927.9276 E_bond = 1.8840 E_angle = 1.2782 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.7174 -E_coul = 27002.3144 E_long = -31694.1216 Press = 552.4639 -Volume = 10944.5452 ----------------- Step 1910000 ----- CPU = 10472.4013 (sec) ---------------- -TotEng = -3348.9003 KinEng = 641.9619 Temp = 297.4654 -PotEng = -3990.8623 E_bond = 0.1772 E_angle = 0.5546 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.7291 -E_coul = 26898.9116 E_long = -31696.2348 Press = 1329.2372 -Volume = 10740.9392 ----------------- Step 1915000 ----- CPU = 10498.6277 (sec) ---------------- -TotEng = -3262.5910 KinEng = 678.8519 Temp = 314.5590 -PotEng = -3941.4429 E_bond = 1.7010 E_angle = 0.7428 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.4975 -E_coul = 26990.9750 E_long = -31694.3592 Press = 936.8117 -Volume = 10689.1874 ----------------- Step 1920000 ----- CPU = 10524.7803 (sec) ---------------- -TotEng = -3317.0347 KinEng = 640.8856 Temp = 296.9666 -PotEng = -3957.9203 E_bond = 0.5548 E_angle = 1.1697 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 670.2388 -E_coul = 27061.8901 E_long = -31691.7736 Press = -1506.4688 -Volume = 11053.9327 ----------------- Step 1925000 ----- CPU = 10552.3627 (sec) ---------------- -TotEng = -3288.4613 KinEng = 616.8887 Temp = 285.8472 -PotEng = -3905.3500 E_bond = 1.2432 E_angle = 0.7815 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.7944 -E_coul = 27098.5591 E_long = -31694.7282 Press = -696.2575 -Volume = 10864.1484 ----------------- Step 1930000 ----- CPU = 10580.2217 (sec) ---------------- -TotEng = -3229.4423 KinEng = 637.0457 Temp = 295.1874 -PotEng = -3866.4880 E_bond = 1.2426 E_angle = 1.0901 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.0961 -E_coul = 27090.0398 E_long = -31691.9568 Press = 349.0067 -Volume = 11064.1277 ----------------- Step 1935000 ----- CPU = 10608.4143 (sec) ---------------- -TotEng = -3315.6909 KinEng = 616.5505 Temp = 285.6905 -PotEng = -3932.2414 E_bond = 0.2956 E_angle = 0.9786 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.8529 -E_coul = 27054.0130 E_long = -31695.3816 Press = -613.4715 -Volume = 11073.8001 ----------------- Step 1940000 ----- CPU = 10636.8649 (sec) ---------------- -TotEng = -3261.0461 KinEng = 637.8521 Temp = 295.5610 -PotEng = -3898.8982 E_bond = 1.0795 E_angle = 1.4805 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.4983 -E_coul = 27091.2752 E_long = -31692.2317 Press = -400.8613 -Volume = 11038.6609 ----------------- Step 1945000 ----- CPU = 10664.8018 (sec) ---------------- -TotEng = -3265.6697 KinEng = 658.2277 Temp = 305.0024 -PotEng = -3923.8975 E_bond = 0.5368 E_angle = 1.2174 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.2241 -E_coul = 27028.3227 E_long = -31689.1984 Press = 363.0319 -Volume = 10793.1396 ----------------- Step 1950000 ----- CPU = 10692.8209 (sec) ---------------- -TotEng = -3303.6923 KinEng = 659.0446 Temp = 305.3810 -PotEng = -3962.7369 E_bond = 1.2993 E_angle = 0.8733 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.3106 -E_coul = 27002.6568 E_long = -31694.8769 Press = -118.7128 -Volume = 10727.2248 ----------------- Step 1955000 ----- CPU = 10720.4004 (sec) ---------------- -TotEng = -3310.0862 KinEng = 672.6446 Temp = 311.6828 -PotEng = -3982.7308 E_bond = 1.5408 E_angle = 0.7557 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.6525 -E_coul = 26974.5776 E_long = -31694.2573 Press = 83.5884 -Volume = 10769.8472 ----------------- Step 1960000 ----- CPU = 10748.8661 (sec) ---------------- -TotEng = -3340.7314 KinEng = 646.3661 Temp = 299.5061 -PotEng = -3987.0974 E_bond = 0.4475 E_angle = 0.5082 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.1982 -E_coul = 26983.0039 E_long = -31698.2551 Press = -464.9030 -Volume = 10913.3865 ----------------- Step 1965000 ----- CPU = 10776.4155 (sec) ---------------- -TotEng = -3292.4360 KinEng = 635.1730 Temp = 294.3196 -PotEng = -3927.6089 E_bond = 2.3672 E_angle = 0.3545 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.5113 -E_coul = 27006.8838 E_long = -31695.7257 Press = 237.8672 -Volume = 11017.4316 ----------------- Step 1970000 ----- CPU = 10804.6197 (sec) ---------------- -TotEng = -3327.0402 KinEng = 639.7094 Temp = 296.4216 -PotEng = -3966.7497 E_bond = 2.3892 E_angle = 0.9228 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.1526 -E_coul = 27001.7200 E_long = -31694.9343 Press = -853.8948 -Volume = 10903.0780 ----------------- Step 1975000 ----- CPU = 10832.4512 (sec) ---------------- -TotEng = -3306.1302 KinEng = 612.3967 Temp = 283.7658 -PotEng = -3918.5269 E_bond = 0.3173 E_angle = 0.3563 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.3342 -E_coul = 27088.5416 E_long = -31696.0764 Press = -1107.9987 -Volume = 11177.2929 ----------------- Step 1980000 ----- CPU = 10860.5368 (sec) ---------------- -TotEng = -3261.2720 KinEng = 641.0701 Temp = 297.0521 -PotEng = -3902.3421 E_bond = 1.3948 E_angle = 0.7233 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 666.2835 -E_coul = 27123.6189 E_long = -31694.3626 Press = -1241.0354 -Volume = 11193.4349 ----------------- Step 1985000 ----- CPU = 10888.3702 (sec) ---------------- -TotEng = -3315.3221 KinEng = 636.4179 Temp = 294.8964 -PotEng = -3951.7400 E_bond = 1.7347 E_angle = 0.6400 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.0718 -E_coul = 26992.0020 E_long = -31697.1885 Press = 156.5247 -Volume = 11046.2312 ----------------- Step 1990000 ----- CPU = 10916.1589 (sec) ---------------- -TotEng = -3339.7769 KinEng = 634.6947 Temp = 294.0979 -PotEng = -3974.4716 E_bond = 0.4911 E_angle = 0.6085 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.3525 -E_coul = 26949.4851 E_long = -31693.4088 Press = 350.3066 -Volume = 10911.5848 ----------------- Step 1995000 ----- CPU = 10944.4763 (sec) ---------------- -TotEng = -3313.8312 KinEng = 621.9261 Temp = 288.1814 -PotEng = -3935.7573 E_bond = 0.5607 E_angle = 0.7331 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.6502 -E_coul = 26961.7293 E_long = -31695.4306 Press = 1233.2052 -Volume = 10833.6584 +---------------- Step 1900000 ----- CPU = 20870.2779 (sec) ---------------- +TotEng = -3342.1276 KinEng = 605.2832 Temp = 280.4696 +PotEng = -3947.4108 E_bond = 1.2204 E_angle = 5.0066 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 822.2691 +E_coul = 26887.8379 E_long = -31663.7449 Press = 1524.3238 +Volume = 10842.7961 +---------------- Step 1905000 ----- CPU = 20922.7065 (sec) ---------------- +TotEng = -3263.8352 KinEng = 659.7057 Temp = 305.6873 +PotEng = -3923.5408 E_bond = 0.4352 E_angle = 4.0497 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.2896 +E_coul = 26983.9643 E_long = -31662.2796 Press = 605.4643 +Volume = 10757.6605 +---------------- Step 1910000 ----- CPU = 20974.8464 (sec) ---------------- +TotEng = -3278.4378 KinEng = 652.4514 Temp = 302.3259 +PotEng = -3930.8893 E_bond = 0.6387 E_angle = 5.6283 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.8375 +E_coul = 26969.6103 E_long = -31663.6041 Press = 630.4573 +Volume = 10840.6821 +---------------- Step 1915000 ----- CPU = 21026.7008 (sec) ---------------- +TotEng = -3343.4429 KinEng = 656.9776 Temp = 304.4232 +PotEng = -4000.4206 E_bond = 0.5653 E_angle = 4.7397 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.6075 +E_coul = 26867.8587 E_long = -31664.1918 Press = 206.1717 +Volume = 10921.4460 +---------------- Step 1920000 ----- CPU = 21077.4452 (sec) ---------------- +TotEng = -3325.5846 KinEng = 654.9902 Temp = 303.5023 +PotEng = -3980.5748 E_bond = 2.5867 E_angle = 2.2154 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.6387 +E_coul = 26944.6894 E_long = -31659.7050 Press = -935.2154 +Volume = 10962.6179 +---------------- Step 1925000 ----- CPU = 21131.1492 (sec) ---------------- +TotEng = -3361.2441 KinEng = 610.5524 Temp = 282.9111 +PotEng = -3971.7965 E_bond = 1.6878 E_angle = 1.9786 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.3554 +E_coul = 26923.9847 E_long = -31665.8030 Press = 41.6015 +Volume = 11008.1245 +---------------- Step 1930000 ----- CPU = 21186.3545 (sec) ---------------- +TotEng = -3264.4805 KinEng = 649.0246 Temp = 300.7380 +PotEng = -3913.5051 E_bond = 2.0256 E_angle = 4.3985 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.7447 +E_coul = 27022.2198 E_long = -31665.8937 Press = 76.4740 +Volume = 10883.8729 +---------------- Step 1935000 ----- CPU = 21241.7869 (sec) ---------------- +TotEng = -3335.1813 KinEng = 626.1095 Temp = 290.1198 +PotEng = -3961.2908 E_bond = 2.0371 E_angle = 1.5029 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.0927 +E_coul = 26945.3669 E_long = -31665.2903 Press = -213.0496 +Volume = 11009.2569 +---------------- Step 1940000 ----- CPU = 21297.7878 (sec) ---------------- +TotEng = -3364.2681 KinEng = 604.9479 Temp = 280.3142 +PotEng = -3969.2160 E_bond = 0.6206 E_angle = 4.4551 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.4234 +E_coul = 26912.9664 E_long = -31664.6816 Press = 356.2305 +Volume = 10945.4759 +---------------- Step 1945000 ----- CPU = 21352.5642 (sec) ---------------- +TotEng = -3263.3773 KinEng = 677.7307 Temp = 314.0395 +PotEng = -3941.1080 E_bond = 0.8449 E_angle = 3.6282 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 686.8720 +E_coul = 27033.2333 E_long = -31665.6864 Press = -724.8834 +Volume = 10955.2074 +---------------- Step 1950000 ----- CPU = 21409.8578 (sec) ---------------- +TotEng = -3310.7685 KinEng = 641.2021 Temp = 297.1133 +PotEng = -3951.9706 E_bond = 1.4312 E_angle = 0.8353 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.9138 +E_coul = 27008.4309 E_long = -31662.5817 Press = -1124.8593 +Volume = 11007.5408 +---------------- Step 1955000 ----- CPU = 21465.4256 (sec) ---------------- +TotEng = -3322.0777 KinEng = 668.3289 Temp = 309.6830 +PotEng = -3990.4066 E_bond = 0.7167 E_angle = 4.7117 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.5990 +E_coul = 26876.9239 E_long = -31663.3579 Press = 612.5248 +Volume = 10967.9098 +---------------- Step 1960000 ----- CPU = 21520.7938 (sec) ---------------- +TotEng = -3309.2113 KinEng = 656.1540 Temp = 304.0416 +PotEng = -3965.3653 E_bond = 1.0790 E_angle = 1.1433 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.6968 +E_coul = 26924.3268 E_long = -31663.6113 Press = 172.1668 +Volume = 11090.8842 +---------------- Step 1965000 ----- CPU = 21576.5632 (sec) ---------------- +TotEng = -3286.0807 KinEng = 681.2442 Temp = 315.6676 +PotEng = -3967.3250 E_bond = 1.1179 E_angle = 2.3449 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.7612 +E_coul = 26926.5623 E_long = -31665.1112 Press = 860.9468 +Volume = 10542.8407 +---------------- Step 1970000 ----- CPU = 21631.8372 (sec) ---------------- +TotEng = -3201.5711 KinEng = 674.6630 Temp = 312.6180 +PotEng = -3876.2341 E_bond = 0.3835 E_angle = 3.7961 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.4928 +E_coul = 27053.3884 E_long = -31660.2949 Press = -34.4229 +Volume = 11028.3727 +---------------- Step 1975000 ----- CPU = 21686.2616 (sec) ---------------- +TotEng = -3341.2522 KinEng = 620.8443 Temp = 287.6801 +PotEng = -3962.0965 E_bond = 0.4086 E_angle = 3.3545 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.6069 +E_coul = 26981.5227 E_long = -31661.9892 Press = -786.5663 +Volume = 10967.9502 +---------------- Step 1980000 ----- CPU = 21741.1863 (sec) ---------------- +TotEng = -3356.9101 KinEng = 653.1698 Temp = 302.6588 +PotEng = -4010.0799 E_bond = 2.7772 E_angle = 1.4362 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.8995 +E_coul = 26884.4380 E_long = -31667.6308 Press = -416.6091 +Volume = 11050.0587 +---------------- Step 1985000 ----- CPU = 21798.2238 (sec) ---------------- +TotEng = -3357.1642 KinEng = 647.9748 Temp = 300.2515 +PotEng = -4005.1389 E_bond = 1.4281 E_angle = 3.3403 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.7547 +E_coul = 26893.4688 E_long = -31665.1309 Press = 186.5038 +Volume = 10707.2452 +---------------- Step 1990000 ----- CPU = 21853.9952 (sec) ---------------- +TotEng = -3380.8066 KinEng = 627.8377 Temp = 290.9206 +PotEng = -4008.6443 E_bond = 0.7221 E_angle = 3.1707 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.9034 +E_coul = 26919.1039 E_long = -31665.5444 Press = -1068.4474 +Volume = 11026.7485 +---------------- Step 1995000 ----- CPU = 21909.4965 (sec) ---------------- +TotEng = -3329.7316 KinEng = 637.6888 Temp = 295.4853 +PotEng = -3967.4204 E_bond = 1.1799 E_angle = 2.0628 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.8259 +E_coul = 26970.1476 E_long = -31664.6365 Press = -224.8194 +Volume = 10812.1309 adapt lambda = 0 q1 = -0 q2 = 0 ----------------- Step 2000000 ----- CPU = 10972.0886 (sec) ---------------- -TotEng = -3295.6022 KinEng = 661.1299 Temp = 306.3472 -PotEng = -3956.7321 E_bond = 1.2693 E_angle = 0.8105 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.8149 -E_coul = 26984.9878 E_long = -31693.6146 Press = 627.0608 -Volume = 10755.0226 -Loop time of 10972.1 on 12 procs (12 MPI x 1 OpenMP) for 2000000 steps with 1085 atoms +---------------- Step 2000000 ----- CPU = 21964.7311 (sec) ---------------- +TotEng = -3336.7667 KinEng = 618.0878 Temp = 286.4028 +PotEng = -3954.8545 E_bond = 1.0415 E_angle = 2.3742 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.4424 +E_coul = 26935.2999 E_long = -31666.0124 Press = -137.5629 +Volume = 11143.2691 +Loop time of 21964.7 on 8 procs for 2000000 steps with 1085 atoms -Pair time (%) = 7363.91 (67.1149) -Bond time (%) = 1.50831 (0.0137468) -Kspce time (%) = 1809.33 (16.4903) -Neigh time (%) = 139.224 (1.2689) -Comm time (%) = 637.134 (5.80686) -Outpt time (%) = 0.0589488 (0.000537262) -Other time (%) = 1020.92 (9.30471) +Performance: 7.867 ns/day, 3.051 hours/ns, 91.055 timesteps/s +98.0% CPU use with 8 MPI tasks x 1 OpenMP threads -Nlocal: 90.4167 ave 104 max 78 min -Histogram: 1 1 0 2 3 2 0 2 0 1 -Nghost: 3967.25 ave 4032 max 3903 min -Histogram: 2 1 0 3 0 0 1 2 2 1 -Neighs: 35076 ave 40309 max 29087 min -Histogram: 1 0 1 1 5 0 0 1 1 2 +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 14279 | 16153 | 17880 | 910.9 | 73.54 +Bond | 2.5347 | 2.8059 | 3.1082 | 13.0 | 0.01 +Kspace | 2140.8 | 3870.9 | 5745.9 |1862.1 | 17.62 +Neigh | 338.44 | 338.55 | 338.71 | 0.5 | 1.54 +Comm | 554.75 | 576.97 | 653.89 | 126.3 | 2.63 +Output | 0.099457 | 0.10079 | 0.1098 | 1.1 | 0.00 +Modify | 670.55 | 896.25 | 944.22 | 287.8 | 4.08 +Other | | 126.4 | | | 0.58 -Total # of neighbors = 420912 -Ave neighs/atom = 387.937 -Ave special neighs/atom = 2.00922 -Neighbor list builds = 80745 +Nlocal: 135.625 ave 147 max 129 min +Histogram: 2 1 1 1 0 2 0 0 0 1 +Nghost: 4325.00 ave 4397 max 4285 min +Histogram: 2 1 0 2 1 1 0 0 0 1 +Neighs: 1.25000 ave 7 max 0 min +Histogram: 6 0 0 0 1 0 0 0 0 1 + +Total # of neighbors = 10 +Ave neighs/atom = 0.0092165899 +Ave special neighs/atom = 2.0092166 +Neighbor list builds = 80625 +Dangerous builds = 0 + +unfix ADAPT + +variable lambda equal 0.002 +pair_coeff 1 3 lj/cut/tip4p/long/soft 0.1036 3.3279 ${lambda} # C4H Ow +pair_coeff 1 3 lj/cut/tip4p/long/soft 0.1036 3.3279 0.002 +pair_coeff 1 4 lj/cut/tip4p/long/soft 0.0000 1.0000 ${lambda} # C4H Hw +pair_coeff 1 4 lj/cut/tip4p/long/soft 0.0000 1.0000 0.002 +pair_coeff 2 3 lj/cut/tip4p/long/soft 0.0699 2.8126 ${lambda} # H Ow +pair_coeff 2 3 lj/cut/tip4p/long/soft 0.0699 2.8126 0.002 +pair_coeff 2 4 lj/cut/tip4p/long/soft 0.0000 1.0000 ${lambda} # H Hw +pair_coeff 2 4 lj/cut/tip4p/long/soft 0.0000 1.0000 0.002 + +variable q1 equal -0.24*v_lambda +variable q2 equal 0.06*v_lambda + +set type 1 charge ${q1} +set type 1 charge -0.00048 +Setting atom values ... + 1 settings made for charge +set type 2 charge ${q2} +set type 2 charge 0.00012 +Setting atom values ... + 4 settings made for charge + +run 100000 +PPPM initialization ... + extracting TIP4P info from pair style + using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339) + G vector (1/distance) = 0.2852746 + grid = 15 15 15 + stencil order = 5 + estimated absolute RMS force accuracy = 0.014795825 + estimated relative force accuracy = 4.4557189e-05 + using double precision FFTW3 + 3d grid and FFT values/proc = 2744 512 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12.25 + ghost atom cutoff = 12.25 + binsize = 6.125, bins = 4 4 4 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair lj/cut/coul/long, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (2) pair lj/cut/tip4p/long/soft, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) neighbor class addition, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +adapt lambda = 0.002 q1 = -0.00048 q2 = 0.00012 +Per MPI rank memory allocation (min/avg/max) = 12.26 | 12.27 | 12.28 Mbytes +---------------- Step 2000000 ----- CPU = 0.0000 (sec) ---------------- +TotEng = -3336.9068 KinEng = 618.0878 Temp = 286.4028 +PotEng = -3954.9947 E_bond = 1.0415 E_angle = 2.3742 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.3043 +E_coul = 26954.1627 E_long = -31684.8773 Press = -162.9194 +Volume = 11143.2691 +---------------- Step 2005000 ----- CPU = 51.5141 (sec) ---------------- +TotEng = -3278.7513 KinEng = 661.6356 Temp = 306.5815 +PotEng = -3940.3868 E_bond = 1.1592 E_angle = 4.9466 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.2430 +E_coul = 26976.8807 E_long = -31683.6163 Press = 917.8655 +Volume = 10767.8354 +---------------- Step 2010000 ----- CPU = 102.5418 (sec) ---------------- +TotEng = -3272.8067 KinEng = 695.4629 Temp = 322.2561 +PotEng = -3968.2696 E_bond = 2.2827 E_angle = 2.7321 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.1227 +E_coul = 26989.2795 E_long = -31684.6866 Press = -261.2774 +Volume = 11035.8731 +---------------- Step 2015000 ----- CPU = 154.1130 (sec) ---------------- +TotEng = -3329.9196 KinEng = 641.3813 Temp = 297.1963 +PotEng = -3971.3009 E_bond = 0.2282 E_angle = 2.6924 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.9862 +E_coul = 26979.6401 E_long = -31682.8479 Press = -617.0706 +Volume = 10985.6722 +---------------- Step 2020000 ----- CPU = 206.2874 (sec) ---------------- +TotEng = -3350.0914 KinEng = 642.0038 Temp = 297.4848 +PotEng = -3992.0952 E_bond = 0.3854 E_angle = 1.9935 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.5639 +E_coul = 26891.7118 E_long = -31683.7499 Press = 1008.1989 +Volume = 10698.5120 +---------------- Step 2025000 ----- CPU = 261.1340 (sec) ---------------- +TotEng = -3355.9516 KinEng = 655.4873 Temp = 303.7326 +PotEng = -4011.4389 E_bond = 0.2986 E_angle = 3.3414 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 831.4469 +E_coul = 26837.2389 E_long = -31683.7647 Press = 1221.1857 +Volume = 10951.0712 +---------------- Step 2030000 ----- CPU = 316.9698 (sec) ---------------- +TotEng = -3308.7873 KinEng = 633.7997 Temp = 293.6832 +PotEng = -3942.5870 E_bond = 0.8184 E_angle = 4.9599 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.9578 +E_coul = 26954.9926 E_long = -31681.3157 Press = 492.8836 +Volume = 11115.5825 +---------------- Step 2035000 ----- CPU = 372.8536 (sec) ---------------- +TotEng = -3329.3742 KinEng = 655.5178 Temp = 303.7467 +PotEng = -3984.8920 E_bond = 0.3887 E_angle = 1.8486 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.4747 +E_coul = 26960.7726 E_long = -31684.3766 Press = -644.9853 +Volume = 10982.9001 +---------------- Step 2040000 ----- CPU = 428.5986 (sec) ---------------- +TotEng = -3359.0034 KinEng = 614.6847 Temp = 284.8259 +PotEng = -3973.6880 E_bond = 0.8163 E_angle = 4.9766 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.7090 +E_coul = 26932.5890 E_long = -31682.7788 Press = 484.0745 +Volume = 10917.5151 +---------------- Step 2045000 ----- CPU = 484.1162 (sec) ---------------- +TotEng = -3331.2004 KinEng = 660.7385 Temp = 306.1658 +PotEng = -3991.9389 E_bond = 0.5272 E_angle = 2.7331 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.6071 +E_coul = 26905.3279 E_long = -31685.1342 Press = 448.8707 +Volume = 10925.7186 +---------------- Step 2050000 ----- CPU = 540.0024 (sec) ---------------- +TotEng = -3295.4499 KinEng = 670.2465 Temp = 310.5716 +PotEng = -3965.6965 E_bond = 0.9801 E_angle = 2.5627 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.7794 +E_coul = 26963.4476 E_long = -31683.4662 Press = 83.7800 +Volume = 10931.6003 +---------------- Step 2055000 ----- CPU = 594.8024 (sec) ---------------- +TotEng = -3342.1756 KinEng = 657.8611 Temp = 304.8326 +PotEng = -4000.0367 E_bond = 3.7519 E_angle = 1.5147 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.6598 +E_coul = 26948.1088 E_long = -31685.0720 Press = -862.8963 +Volume = 10810.9191 +---------------- Step 2060000 ----- CPU = 651.8083 (sec) ---------------- +TotEng = -3333.4929 KinEng = 667.8716 Temp = 309.4711 +PotEng = -4001.3645 E_bond = 0.9036 E_angle = 3.4591 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 812.2752 +E_coul = 26862.7171 E_long = -31680.7194 Press = 833.6481 +Volume = 10834.7651 +---------------- Step 2065000 ----- CPU = 709.1562 (sec) ---------------- +TotEng = -3400.2503 KinEng = 600.0759 Temp = 278.0567 +PotEng = -4000.3262 E_bond = 0.4703 E_angle = 4.0575 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.7683 +E_coul = 26948.5307 E_long = -31685.1529 Press = -609.3504 +Volume = 10877.4508 +---------------- Step 2070000 ----- CPU = 765.3239 (sec) ---------------- +TotEng = -3266.2786 KinEng = 638.7385 Temp = 295.9717 +PotEng = -3905.0171 E_bond = 0.5838 E_angle = 4.2752 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.9952 +E_coul = 27032.0299 E_long = -31679.9013 Press = 401.4291 +Volume = 10878.1390 +---------------- Step 2075000 ----- CPU = 819.5152 (sec) ---------------- +TotEng = -3281.5573 KinEng = 635.4862 Temp = 294.4647 +PotEng = -3917.0435 E_bond = 1.3144 E_angle = 2.2451 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.7358 +E_coul = 27018.9413 E_long = -31684.2801 Press = 442.4511 +Volume = 10885.0901 +---------------- Step 2080000 ----- CPU = 873.2274 (sec) ---------------- +TotEng = -3310.8614 KinEng = 681.4130 Temp = 315.7458 +PotEng = -3992.2744 E_bond = 1.7451 E_angle = 1.6718 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.3973 +E_coul = 26897.7111 E_long = -31686.7997 Press = 1160.8678 +Volume = 10755.4855 +---------------- Step 2085000 ----- CPU = 929.0727 (sec) ---------------- +TotEng = -3374.2837 KinEng = 617.2640 Temp = 286.0211 +PotEng = -3991.5477 E_bond = 0.6708 E_angle = 1.5283 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.1531 +E_coul = 26971.4833 E_long = -31684.3831 Press = -552.3824 +Volume = 10709.3412 +---------------- Step 2090000 ----- CPU = 985.8244 (sec) ---------------- +TotEng = -3352.2107 KinEng = 631.5205 Temp = 292.6271 +PotEng = -3983.7313 E_bond = 3.5282 E_angle = 1.9075 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.8526 +E_coul = 26962.0175 E_long = -31684.0371 Press = -954.2491 +Volume = 10942.6624 +---------------- Step 2095000 ----- CPU = 1041.4175 (sec) ---------------- +TotEng = -3251.4050 KinEng = 642.8790 Temp = 297.8903 +PotEng = -3894.2840 E_bond = 0.2373 E_angle = 2.9757 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.8381 +E_coul = 27081.4269 E_long = -31680.7620 Press = -219.3154 +Volume = 10929.9387 +adapt lambda = 0.002 q1 = -0.00048 q2 = 0.00012 +---------------- Step 2100000 ----- CPU = 1097.1460 (sec) ---------------- +TotEng = -3301.3883 KinEng = 663.3629 Temp = 307.3819 +PotEng = -3964.7512 E_bond = 0.2515 E_angle = 2.9146 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.6339 +E_coul = 26923.2390 E_long = -31683.7902 Press = 539.1404 +Volume = 11227.0792 +Loop time of 1097.15 on 8 procs for 100000 steps with 1085 atoms + +Performance: 7.875 ns/day, 3.048 hours/ns, 91.146 timesteps/s +98.0% CPU use with 8 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 733.25 | 814.2 | 902.9 | 193.3 | 74.21 +Bond | 0.12474 | 0.12794 | 0.13168 | 0.6 | 0.01 +Kspace | 98.696 | 187.48 | 268.5 | 403.0 | 17.09 +Neigh | 16.805 | 16.808 | 16.814 | 0.1 | 1.53 +Comm | 26.951 | 28.07 | 31.917 | 28.7 | 2.56 +Output | 0.0048921 | 0.004953 | 0.0053598 | 0.2 | 0.00 +Modify | 32.993 | 44.356 | 46.787 | 65.1 | 4.04 +Other | | 6.093 | | | 0.56 + +Nlocal: 135.625 ave 148 max 118 min +Histogram: 1 0 0 0 1 2 0 2 1 1 +Nghost: 4234.00 ave 4342 max 4148 min +Histogram: 1 1 0 2 1 1 0 1 0 1 +Neighs: 1.25000 ave 7 max 0 min +Histogram: 6 0 0 0 1 0 0 0 0 1 + +Total # of neighbors = 10 +Ave neighs/atom = 0.0092165899 +Ave special neighs/atom = 2.0092166 +Neighbor list builds = 4016 Dangerous builds = 0 # write_restart restart.*.lmp write_data data.*.lmp +System init for write_data ... PPPM initialization ... extracting TIP4P info from pair style - G vector (1/distance) = 0.286206 + using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339) + G vector (1/distance) = 0.28507733 grid = 15 15 15 stencil order = 5 - estimated absolute RMS force accuracy = 0.0142783 - estimated relative force accuracy = 4.29986e-05 - using double precision FFTs - 3d grid and FFT values/proc = 2352 450 + estimated absolute RMS force accuracy = 0.014907585 + estimated relative force accuracy = 4.4893749e-05 + using double precision FFTW3 + 3d grid and FFT values/proc = 2744 512 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12.25 + ghost atom cutoff = 12.25 + binsize = 6.125, bins = 4 4 4 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair lj/cut/coul/long, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (2) pair lj/cut/tip4p/long/soft, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) neighbor class addition, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Total wall time: 6:40:07 From 4244198b1013ea6424e79313cfaf79fc88d0bce8 Mon Sep 17 00:00:00 2001 From: Agilio Padua Date: Fri, 22 Jan 2021 22:15:44 +0100 Subject: [PATCH 003/249] fep update doc --- doc/src/Packages_details.rst | 2 +- src/USER-FEP/README | 4 ++-- 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/doc/src/Packages_details.rst b/doc/src/Packages_details.rst index e044adfcb3..6487681976 100644 --- a/doc/src/Packages_details.rst +++ b/doc/src/Packages_details.rst @@ -1498,7 +1498,7 @@ methods for performing FEP simulations by using a :doc:`fix adapt/fep Date: Fri, 22 Jan 2021 22:21:56 +0100 Subject: [PATCH 004/249] fep more doc --- examples/USER/fep/CH4hyd/README | 20 ++++++++++---------- examples/USER/fep/README | 2 +- 2 files changed, 11 insertions(+), 11 deletions(-) diff --git a/examples/USER/fep/CH4hyd/README b/examples/USER/fep/CH4hyd/README index c441a50c37..ed2b5d0308 100644 --- a/examples/USER/fep/CH4hyd/README +++ b/examples/USER/fep/CH4hyd/README @@ -19,16 +19,16 @@ finite-difference thermodynamic integration (FDTI): `data.lmp` * `fep01` -- Calculation using FEP, multi-stage creation of a methane - molecule. Results in `fep01.lmp` + molecule. Results in `fep01.fep` * `fep10` -- Calculation using FEP, multi-stage deletion of a methane - molecule. Results in `fep10.lmp` + molecule. Results in `fep10.fep` * `fdti01` -- Calculation using TI/FDTI, creation of a methane - molecule. Results in `fdti01.lmp` + molecule. Results in `fdti01.fep` * `fdti10` -- Calculation using TI/FDTI, deletion a methane - molecule. Results in `fdti10.lmp` + molecule. Results in `fdti10.fep` The free-energy profiles can be observed by plotting the values in the third column of the results files. The Python scripts `fep.py`, @@ -36,17 +36,17 @@ third column of the results files. The Python scripts `fep.py`, calculate the free-energy differences corresponding to the above transformations: - fep.py 300 < fep01.lmp + fep.py 300 < fep01.fep - fep.py 300 < fep10.lmp + fep.py 300 < fep10.fep - nti.py 300 0.002 < fdti01.lmp + nti.py 300 0.002 < fdti01.fep - nti.py 300 0.002 < fdti10.lmp + nti.py 300 0.002 < fdti10.fep - fdti.py 300 0.002 < fdti01.lmp + fdti.py 300 0.002 < fdti01.fep - fdti.py 300 0.002 < fdti10.lmp + fdti.py 300 0.002 < fdti10.fep The outputs are in kcal/mol and can be compared with the experimental value of 2.0 kcal/mol, or with a simulation value from the literature diff --git a/examples/USER/fep/README b/examples/USER/fep/README index 64c46f2b03..a3b55c9b4a 100644 --- a/examples/USER/fep/README +++ b/examples/USER/fep/README @@ -2,7 +2,7 @@ compute fep examples ==================== * `CH4hyd` -- free energy of hydration of methane (very simple). FEP - and TI methods. + and FDTI methods. * `CH4-CF4` -- free energy difference of transforming methane into perfluoromethane, in water (simple). BAR method. From 893a5018de89ab9a4e7b22f1794fae72ce283e72 Mon Sep 17 00:00:00 2001 From: Agilio Padua Date: Fri, 22 Jan 2021 22:23:47 +0100 Subject: [PATCH 005/249] fep yet more doc --- doc/src/Packages_details.rst | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/doc/src/Packages_details.rst b/doc/src/Packages_details.rst index 6487681976..1a3b7bcc41 100644 --- a/doc/src/Packages_details.rst +++ b/doc/src/Packages_details.rst @@ -1430,8 +1430,8 @@ oscillators as a model of polarization. See the :doc:`Howto drude for an overview of how to use the package. There are auxiliary tools for using this package in tools/drude. -**Authors:** Alain Dequidt (U Blaise Pascal Clermont-Ferrand), Julien -Devemy (CNRS), and Agilio Padua (U Blaise Pascal). +**Authors:** Alain Dequidt (U Clermont Auvergne), Julien +Devemy (CNRS), and Agilio Padua (ENS de Lyon). **Supporting info:** From 0c35981e31bbc5b691cb83ce3f00f2e32dff095a Mon Sep 17 00:00:00 2001 From: Agilio Padua Date: Sat, 23 Jan 2021 19:02:21 +0100 Subject: [PATCH 006/249] fep CH4hyd examples --- examples/USER/fep/CH4hyd/fdti10/in.fdti10.lmp | 2 + examples/USER/fep/CH4hyd/fep01/fep01.fep | 22 + examples/USER/fep/CH4hyd/fep01/fep01.lmp | 22 - examples/USER/fep/CH4hyd/fep01/in.fep01.lmp | 2 +- examples/USER/fep/CH4hyd/fep01/log.lammps | 5278 +++++++++-------- examples/USER/fep/CH4hyd/fep10/fep10.fep | 22 + examples/USER/fep/CH4hyd/fep10/fep10.lmp | 22 - examples/USER/fep/CH4hyd/fep10/in.fep10.lmp | 2 +- examples/USER/fep/CH4hyd/fep10/log.lammps | 5277 ++++++++-------- 9 files changed, 5419 insertions(+), 5230 deletions(-) create mode 100644 examples/USER/fep/CH4hyd/fep01/fep01.fep delete mode 100644 examples/USER/fep/CH4hyd/fep01/fep01.lmp create mode 100644 examples/USER/fep/CH4hyd/fep10/fep10.fep delete mode 100644 examples/USER/fep/CH4hyd/fep10/fep10.lmp diff --git a/examples/USER/fep/CH4hyd/fdti10/in.fdti10.lmp b/examples/USER/fep/CH4hyd/fdti10/in.fdti10.lmp index 42d00c5737..7da09b01e6 100644 --- a/examples/USER/fep/CH4hyd/fdti10/in.fdti10.lmp +++ b/examples/USER/fep/CH4hyd/fdti10/in.fdti10.lmp @@ -80,6 +80,8 @@ run 2000000 unfix ADAPT +# we don't want to evaluate the forward difference on the last point (lambda < 0) +# so we simulate at 0.002 and perturb to 0.0 variable lambda equal 0.002 pair_coeff 1 3 lj/cut/tip4p/long/soft 0.1036 3.3279 ${lambda} # C4H Ow pair_coeff 1 4 lj/cut/tip4p/long/soft 0.0000 1.0000 ${lambda} # C4H Hw diff --git a/examples/USER/fep/CH4hyd/fep01/fep01.fep b/examples/USER/fep/CH4hyd/fep01/fep01.fep new file mode 100644 index 0000000000..048c3040c8 --- /dev/null +++ b/examples/USER/fep/CH4hyd/fep01/fep01.fep @@ -0,0 +1,22 @@ +# Time-averaged data for fix FEP +# TimeStep c_FEP[1] c_FEP[2] +100000 0.0861965 0.869702 +200000 0.270598 0.646009 +300000 0.429399 0.513908 +400000 0.647082 0.389737 +500000 0.848196 0.337273 +600000 0.982763 0.356653 +700000 0.475609 0.599136 +800000 0.30114 0.74076 +900000 0.210652 0.802572 +1000000 0.0847226 0.941626 +1100000 0.0806783 0.943101 +1200000 0.00877851 1.03149 +1300000 -0.00283673 1.04327 +1400000 -0.0392469 1.0985 +1500000 -0.0544181 1.12144 +1600000 -0.083926 1.16893 +1700000 -0.0927886 1.1812 +1800000 -0.112133 1.21755 +1900000 -0.13743 1.26516 +2000000 -0.152623 1.29572 diff --git a/examples/USER/fep/CH4hyd/fep01/fep01.lmp b/examples/USER/fep/CH4hyd/fep01/fep01.lmp deleted file mode 100644 index 7591fc042a..0000000000 --- a/examples/USER/fep/CH4hyd/fep01/fep01.lmp +++ /dev/null @@ -1,22 +0,0 @@ -# Time-averaged data for fix FEP -# TimeStep c_FEP[1] c_FEP[2] -100000 0.0735182 0.889583 -200000 0.241868 0.679931 -300000 0.407677 0.542008 -400000 0.709112 0.360902 -500000 0.718538 0.428553 -600000 0.639674 0.516854 -700000 0.482835 0.586307 -800000 0.289216 0.746055 -900000 0.192641 0.823932 -1000000 0.113029 0.908737 -1100000 0.0619301 0.96572 -1200000 0.0197356 1.01976 -1300000 0.00310596 1.03223 -1400000 -0.0300484 1.08295 -1500000 -0.0714914 1.14599 -1600000 -0.0712604 1.14573 -1700000 -0.109089 1.2123 -1800000 -0.117256 1.22671 -1900000 -0.132337 1.25534 -2000000 -0.153557 1.29745 diff --git a/examples/USER/fep/CH4hyd/fep01/in.fep01.lmp b/examples/USER/fep/CH4hyd/fep01/in.fep01.lmp index 6379e9a58d..fb360ca78b 100644 --- a/examples/USER/fep/CH4hyd/fep01/in.fep01.lmp +++ b/examples/USER/fep/CH4hyd/fep01/in.fep01.lmp @@ -72,7 +72,7 @@ compute FEP all fep ${TK} & atom charge 1 v_dq1 & atom charge 2 v_dq2 -fix FEP all ave/time 20 4000 100000 c_FEP[1] c_FEP[2] file fep01.lmp +fix FEP all ave/time 20 4000 100000 c_FEP[1] c_FEP[2] file fep01.fep dump TRAJ all custom 20000 dump.lammpstrj id mol type element x y z ix iy iz dump_modify TRAJ element C H O H diff --git a/examples/USER/fep/CH4hyd/fep01/log.lammps b/examples/USER/fep/CH4hyd/fep01/log.lammps index c147d1aaad..6b6ef8d79b 100644 --- a/examples/USER/fep/CH4hyd/fep01/log.lammps +++ b/examples/USER/fep/CH4hyd/fep01/log.lammps @@ -1,5 +1,5 @@ -LAMMPS (21 Jan 2015) -WARNING: OMP_NUM_THREADS environment is not set. (../comm.cpp:89) +LAMMPS (24 Dec 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/lammps/src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # created by fftool @@ -15,8 +15,9 @@ angle_style harmonic special_bonds lj/coul 0.0 0.0 0.5 read_data data.lmp - orthogonal box = (-13.4438 -13.4438 -13.4438) to (13.4438 13.4438 13.4438) - 2 by 2 by 3 MPI processor grid +Reading data file ... + orthogonal box = (-13.443762 -13.443762 -13.443762) to (13.443762 13.443762 13.443762) + 2 by 2 by 2 MPI processor grid reading atoms ... 1085 atoms scanning bonds ... @@ -27,10 +28,15 @@ read_data data.lmp 724 bonds reading angles ... 366 angles - 4 = max # of 1-2 neighbors - 3 = max # of 1-3 neighbors - 3 = max # of 1-4 neighbors - 4 = max # of special neighbors +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0.5 + special bond factors coul: 0 0 0.5 + 4 = max # of 1-2 neighbors + 3 = max # of 1-3 neighbors + 3 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.011 seconds pair_style hybrid lj/cut/coul/long 10.0 10.0 lj/cut/tip4p/long/soft 3 4 2 2 0.125 1 0.5 10.0 10.0 10.0 pair_modify tail no @@ -52,10 +58,11 @@ variable TK equal 300.0 variable PBAR equal 1.0 fix SHAKE all shake 0.0001 20 0 b 2 a 2 - 0 = # of size 2 clusters - 0 = # of size 3 clusters - 0 = # of size 4 clusters - 360 = # of frozen angles + 0 = # of size 2 clusters + 0 = # of size 3 clusters + 0 = # of size 4 clusters + 360 = # of frozen angles + find clusters CPU = 0.000 seconds neighbor 2.0 bin @@ -74,166 +81,197 @@ fix TPSTAT all npt temp 300 300 100 iso 1 ${PBAR} 1000 fix TPSTAT all npt temp 300 300 100 iso 1 1 1000 set type 1*2 charge 0.0 +Setting atom values ... 5 settings made for charge run 100000 PPPM initialization ... extracting TIP4P info from pair style - G vector (1/distance) = 0.270215 + using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339) + G vector (1/distance) = 0.27021504 grid = 15 15 15 stencil order = 5 - estimated absolute RMS force accuracy = 0.0258696 - estimated relative force accuracy = 7.79055e-05 - using double precision FFTs - 3d grid and FFT values/proc = 2352 450 -Memory usage per processor = 8.39864 Mbytes + estimated absolute RMS force accuracy = 0.025869595 + estimated relative force accuracy = 7.7905518e-05 + using double precision FFTW3 + 3d grid and FFT values/proc = 2744 512 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12.25 + ghost atom cutoff = 12.25 + binsize = 6.125, bins = 5 5 5 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair lj/cut/coul/long, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (2) pair lj/cut/tip4p/long/soft, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) neighbor class addition, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 10.96 | 10.97 | 10.97 Mbytes ---------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- TotEng = 548.4916 KinEng = 647.4319 Temp = 300.0000 PotEng = -98.9403 E_bond = 0.0000 E_angle = 0.1685 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -203.1677 -E_coul = 29916.9431 E_long = -29812.8842 Press = 44.8021 +E_coul = 29916.9431 E_long = -29812.8842 Press = 792.6065 Volume = 19438.0383 ----------------- Step 5000 ----- CPU = 23.9871 (sec) ---------------- -TotEng = -3290.3501 KinEng = 612.7706 Temp = 283.9390 -PotEng = -3903.1207 E_bond = 0.2189 E_angle = 0.2470 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.4361 -E_coul = 25365.3442 E_long = -30011.3669 Press = 485.0147 -Volume = 10958.1320 ----------------- Step 10000 ----- CPU = 50.7852 (sec) ---------------- -TotEng = -3243.5372 KinEng = 676.8468 Temp = 313.6300 -PotEng = -3920.3840 E_bond = 0.2481 E_angle = 0.3021 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 660.8012 -E_coul = 25431.0864 E_long = -30012.8217 Press = -927.9626 -Volume = 10732.0013 ----------------- Step 15000 ----- CPU = 76.6819 (sec) ---------------- -TotEng = -3324.2510 KinEng = 660.1496 Temp = 305.8930 -PotEng = -3984.4006 E_bond = 0.1790 E_angle = 0.2939 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.6521 -E_coul = 25303.9384 E_long = -30013.4640 Press = -711.5562 -Volume = 10954.0528 ----------------- Step 20000 ----- CPU = 102.7243 (sec) ---------------- -TotEng = -3287.4759 KinEng = 648.5495 Temp = 300.5179 -PotEng = -3936.0255 E_bond = 0.1179 E_angle = 0.3104 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 675.7464 -E_coul = 25399.3589 E_long = -30011.5591 Press = -1476.7580 -Volume = 11293.7648 ----------------- Step 25000 ----- CPU = 128.5974 (sec) ---------------- -TotEng = -3303.9959 KinEng = 657.6510 Temp = 304.7352 -PotEng = -3961.6470 E_bond = 0.0202 E_angle = 0.3219 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.5916 -E_coul = 25315.5935 E_long = -30011.1742 Press = 59.4330 -Volume = 10749.8527 ----------------- Step 30000 ----- CPU = 154.1803 (sec) ---------------- -TotEng = -3194.8924 KinEng = 663.9921 Temp = 307.6734 -PotEng = -3858.8845 E_bond = 0.1794 E_angle = 0.3991 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 681.7484 -E_coul = 25470.4931 E_long = -30011.7045 Press = -977.0234 -Volume = 11371.8606 ----------------- Step 35000 ----- CPU = 179.7608 (sec) ---------------- -TotEng = -3352.7090 KinEng = 615.4706 Temp = 285.1901 -PotEng = -3968.1796 E_bond = 0.1992 E_angle = 0.3972 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.0770 -E_coul = 25276.6548 E_long = -30010.5079 Press = 320.6966 -Volume = 11068.5557 ----------------- Step 40000 ----- CPU = 205.5344 (sec) ---------------- -TotEng = -3238.7080 KinEng = 690.5217 Temp = 319.9664 -PotEng = -3929.2297 E_bond = 0.0915 E_angle = 0.4338 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.4546 -E_coul = 25372.5454 E_long = -30009.7550 Press = -72.0930 -Volume = 10756.2352 ----------------- Step 45000 ----- CPU = 231.5745 (sec) ---------------- -TotEng = -3329.6519 KinEng = 627.5715 Temp = 290.7973 -PotEng = -3957.2234 E_bond = 0.0150 E_angle = 0.3852 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.9645 -E_coul = 25280.8925 E_long = -30010.4806 Press = 307.3856 -Volume = 11015.6302 ----------------- Step 50000 ----- CPU = 257.1791 (sec) ---------------- -TotEng = -3327.9892 KinEng = 643.9611 Temp = 298.3917 -PotEng = -3971.9503 E_bond = 0.0378 E_angle = 0.2792 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.6470 -E_coul = 25313.8820 E_long = -30012.7963 Press = -837.1770 -Volume = 11089.2036 ----------------- Step 55000 ----- CPU = 283.0415 (sec) ---------------- -TotEng = -3250.8492 KinEng = 667.0620 Temp = 309.0960 -PotEng = -3917.9112 E_bond = 0.2651 E_angle = 0.2779 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.9572 -E_coul = 25389.6487 E_long = -30012.0601 Press = -195.6295 -Volume = 10830.3797 ----------------- Step 60000 ----- CPU = 309.1425 (sec) ---------------- -TotEng = -3245.8402 KinEng = 680.7117 Temp = 315.4208 -PotEng = -3926.5519 E_bond = 0.2596 E_angle = 0.3862 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.8773 -E_coul = 25375.0944 E_long = -30011.1694 Press = 64.5767 -Volume = 10668.2354 ----------------- Step 65000 ----- CPU = 334.8076 (sec) ---------------- -TotEng = -3268.1699 KinEng = 661.5739 Temp = 306.5529 -PotEng = -3929.7438 E_bond = 0.0741 E_angle = 0.1994 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.5521 -E_coul = 25323.8679 E_long = -30012.4373 Press = 648.2379 -Volume = 10978.4679 ----------------- Step 70000 ----- CPU = 360.5145 (sec) ---------------- -TotEng = -3293.6486 KinEng = 631.5787 Temp = 292.6541 -PotEng = -3925.2273 E_bond = 0.1878 E_angle = 0.2120 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.6162 -E_coul = 25346.2898 E_long = -30012.5330 Press = 259.9685 -Volume = 10820.4855 ----------------- Step 75000 ----- CPU = 386.7498 (sec) ---------------- -TotEng = -3277.9462 KinEng = 642.5270 Temp = 297.7272 -PotEng = -3920.4732 E_bond = 0.1078 E_angle = 0.1897 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.7662 -E_coul = 25376.0819 E_long = -30010.6189 Press = -294.8959 -Volume = 10963.1338 ----------------- Step 80000 ----- CPU = 412.7553 (sec) ---------------- -TotEng = -3254.2838 KinEng = 647.0897 Temp = 299.8414 -PotEng = -3901.3735 E_bond = 0.3845 E_angle = 0.2299 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.7318 -E_coul = 25393.4312 E_long = -30011.1509 Press = -177.4958 -Volume = 10961.2929 ----------------- Step 85000 ----- CPU = 439.1146 (sec) ---------------- -TotEng = -3376.4884 KinEng = 619.3461 Temp = 286.9859 -PotEng = -3995.8344 E_bond = 0.1160 E_angle = 0.2383 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.1877 -E_coul = 25238.3058 E_long = -30010.6823 Press = 215.1233 -Volume = 10921.4150 ----------------- Step 90000 ----- CPU = 465.2434 (sec) ---------------- -TotEng = -3274.3612 KinEng = 663.2205 Temp = 307.3159 -PotEng = -3937.5817 E_bond = 0.0643 E_angle = 0.3677 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.5255 -E_coul = 25274.0870 E_long = -30011.6263 Press = 1126.7271 -Volume = 10936.2583 ----------------- Step 95000 ----- CPU = 490.9779 (sec) ---------------- -TotEng = -3316.2830 KinEng = 647.3773 Temp = 299.9747 -PotEng = -3963.6603 E_bond = 0.0782 E_angle = 0.2415 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.9655 -E_coul = 25356.6643 E_long = -30012.6098 Press = -866.6858 -Volume = 10771.0504 ----------------- Step 100000 ----- CPU = 517.5276 (sec) ---------------- -TotEng = -3354.1269 KinEng = 649.2122 Temp = 300.8249 -PotEng = -4003.3391 E_bond = 0.2130 E_angle = 0.4377 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.1083 -E_coul = 25253.3589 E_long = -30013.4570 Press = -173.1704 -Volume = 10926.2797 -Loop time of 517.528 on 12 procs (12 MPI x 1 OpenMP) for 100000 steps with 1085 atoms +---------------- Step 5000 ----- CPU = 42.5908 (sec) ---------------- +TotEng = -3314.0645 KinEng = 611.3437 Temp = 283.2778 +PotEng = -3925.4082 E_bond = 0.2221 E_angle = 0.2438 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.9792 +E_coul = 25387.0312 E_long = -30013.8845 Press = -671.4789 +Volume = 10856.4008 +---------------- Step 10000 ----- CPU = 93.8481 (sec) ---------------- +TotEng = -3299.2395 KinEng = 633.8438 Temp = 293.7037 +PotEng = -3933.0832 E_bond = 0.2253 E_angle = 0.2946 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 680.8831 +E_coul = 25396.8336 E_long = -30011.3198 Press = -605.7667 +Volume = 10812.3496 +---------------- Step 15000 ----- CPU = 144.9134 (sec) ---------------- +TotEng = -3321.8779 KinEng = 668.6068 Temp = 309.8118 +PotEng = -3990.4847 E_bond = 0.1794 E_angle = 0.2650 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.3592 +E_coul = 25312.2988 E_long = -30012.5870 Press = -845.8402 +Volume = 10963.3229 +---------------- Step 20000 ----- CPU = 196.6093 (sec) ---------------- +TotEng = -3276.0162 KinEng = 649.0767 Temp = 300.7621 +PotEng = -3925.0930 E_bond = 0.0809 E_angle = 0.3192 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.0542 +E_coul = 25313.5195 E_long = -30010.0668 Press = 741.1012 +Volume = 11024.3127 +---------------- Step 25000 ----- CPU = 248.1305 (sec) ---------------- +TotEng = -3364.4797 KinEng = 630.8591 Temp = 292.3207 +PotEng = -3995.3389 E_bond = 0.0179 E_angle = 0.2554 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 822.9592 +E_coul = 25190.1746 E_long = -30008.7460 Press = 996.8808 +Volume = 10905.1553 +---------------- Step 30000 ----- CPU = 299.2356 (sec) ---------------- +TotEng = -3282.6564 KinEng = 640.1877 Temp = 296.6432 +PotEng = -3922.8441 E_bond = 0.1565 E_angle = 0.4107 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.6937 +E_coul = 25383.1795 E_long = -30012.2845 Press = -719.8292 +Volume = 10935.6966 +---------------- Step 35000 ----- CPU = 349.0287 (sec) ---------------- +TotEng = -3265.0452 KinEng = 675.0206 Temp = 312.7837 +PotEng = -3940.0658 E_bond = 0.2165 E_angle = 0.4339 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.5706 +E_coul = 25292.2514 E_long = -30012.5381 Press = 1110.3810 +Volume = 10819.5744 +---------------- Step 40000 ----- CPU = 400.4237 (sec) ---------------- +TotEng = -3335.4605 KinEng = 638.3628 Temp = 295.7977 +PotEng = -3973.8234 E_bond = 0.1046 E_angle = 0.2836 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.4357 +E_coul = 25297.4164 E_long = -30009.0637 Press = -347.1075 +Volume = 10945.3628 +---------------- Step 45000 ----- CPU = 452.4288 (sec) ---------------- +TotEng = -3323.2034 KinEng = 652.9694 Temp = 302.5659 +PotEng = -3976.1727 E_bond = 0.0186 E_angle = 0.2332 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.8067 +E_coul = 25264.9041 E_long = -30014.1353 Press = -104.0647 +Volume = 11316.2451 +---------------- Step 50000 ----- CPU = 503.4795 (sec) ---------------- +TotEng = -3252.1742 KinEng = 676.2375 Temp = 313.3476 +PotEng = -3928.4116 E_bond = 0.1586 E_angle = 0.2369 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.7954 +E_coul = 25377.5133 E_long = -30011.1158 Press = -161.0926 +Volume = 10651.9930 +---------------- Step 55000 ----- CPU = 553.8930 (sec) ---------------- +TotEng = -3281.0353 KinEng = 645.9966 Temp = 299.3349 +PotEng = -3927.0318 E_bond = 0.2251 E_angle = 0.2614 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.4594 +E_coul = 25372.3610 E_long = -30012.3387 Press = -307.8491 +Volume = 10925.1973 +---------------- Step 60000 ----- CPU = 604.9920 (sec) ---------------- +TotEng = -3316.8027 KinEng = 650.4980 Temp = 301.4207 +PotEng = -3967.3008 E_bond = 0.2844 E_angle = 0.2273 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.9941 +E_coul = 25303.4579 E_long = -30010.2645 Press = 102.4601 +Volume = 10708.8364 +---------------- Step 65000 ----- CPU = 655.7252 (sec) ---------------- +TotEng = -3312.9958 KinEng = 638.6340 Temp = 295.9233 +PotEng = -3951.6299 E_bond = 0.0895 E_angle = 0.2863 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.6385 +E_coul = 25334.4552 E_long = -30013.0994 Press = -175.0932 +Volume = 10883.3609 +---------------- Step 70000 ----- CPU = 706.2585 (sec) ---------------- +TotEng = -3286.1177 KinEng = 646.9532 Temp = 299.7782 +PotEng = -3933.0709 E_bond = 0.0072 E_angle = 0.3253 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.9268 +E_coul = 25325.0302 E_long = -30010.3603 Press = 376.7726 +Volume = 10924.2616 +---------------- Step 75000 ----- CPU = 757.6827 (sec) ---------------- +TotEng = -3238.4684 KinEng = 642.3667 Temp = 297.6529 +PotEng = -3880.8351 E_bond = 0.1428 E_angle = 0.3901 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.0541 +E_coul = 25405.6794 E_long = -30012.1015 Press = 85.1801 +Volume = 11103.8819 +---------------- Step 80000 ----- CPU = 810.0169 (sec) ---------------- +TotEng = -3243.9402 KinEng = 652.3081 Temp = 302.2595 +PotEng = -3896.2484 E_bond = 0.3546 E_angle = 0.2317 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.4977 +E_coul = 25406.3966 E_long = -30012.7289 Press = 35.5079 +Volume = 10752.5196 +---------------- Step 85000 ----- CPU = 861.8900 (sec) ---------------- +TotEng = -3289.4127 KinEng = 643.8689 Temp = 298.3490 +PotEng = -3933.2816 E_bond = 0.1367 E_angle = 0.2293 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.2838 +E_coul = 25388.6242 E_long = -30011.5557 Press = -1058.4184 +Volume = 10960.7127 +---------------- Step 90000 ----- CPU = 913.7250 (sec) ---------------- +TotEng = -3324.1812 KinEng = 622.0895 Temp = 288.2571 +PotEng = -3946.2707 E_bond = 0.0697 E_angle = 0.2856 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 692.3187 +E_coul = 25373.5653 E_long = -30012.5100 Press = -1015.6234 +Volume = 10822.5973 +---------------- Step 95000 ----- CPU = 964.7930 (sec) ---------------- +TotEng = -3307.3724 KinEng = 626.3355 Temp = 290.2245 +PotEng = -3933.7078 E_bond = 0.0596 E_angle = 0.2514 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.8144 +E_coul = 25323.9751 E_long = -30009.8084 Press = 541.7550 +Volume = 10738.5804 +---------------- Step 100000 ----- CPU = 1011.3242 (sec) ---------------- +TotEng = -3269.1133 KinEng = 629.5241 Temp = 291.7021 +PotEng = -3898.6374 E_bond = 0.1581 E_angle = 0.2539 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.5508 +E_coul = 25399.8193 E_long = -30011.4195 Press = -34.0814 +Volume = 10749.1883 +Loop time of 1011.32 on 8 procs for 100000 steps with 1085 atoms -Pair time (%) = 343.481 (66.3695) -Bond time (%) = 0.0743989 (0.0143758) -Kspce time (%) = 84.6912 (16.3646) -Neigh time (%) = 6.99982 (1.35255) -Comm time (%) = 32.2373 (6.2291) -Outpt time (%) = 0.00132602 (0.000256223) -Other time (%) = 50.043 (9.66962) +Performance: 8.543 ns/day, 2.809 hours/ns, 98.880 timesteps/s +97.9% CPU use with 8 MPI tasks x 1 OpenMP threads -Nlocal: 90.4167 ave 99 max 82 min -Histogram: 1 2 1 2 0 1 0 3 1 1 -Nghost: 3963 ave 4019 max 3876 min -Histogram: 1 0 1 1 1 1 2 1 2 2 -Neighs: 34547.3 ave 39833 max 30346 min -Histogram: 2 2 1 1 1 1 0 2 1 1 +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 668.43 | 753.99 | 830.95 | 181.5 | 74.55 +Bond | 0.096585 | 0.1287 | 0.17541 | 8.6 | 0.01 +Kspace | 88.027 | 165.04 | 250.58 | 388.0 | 16.32 +Neigh | 16.662 | 16.67 | 16.684 | 0.2 | 1.65 +Comm | 26.218 | 26.998 | 31.456 | 32.5 | 2.67 +Output | 0.0012229 | 0.0012974 | 0.0017778 | 0.5 | 0.00 +Modify | 31.779 | 43.692 | 45.659 | 68.2 | 4.32 +Other | | 4.802 | | | 0.47 -Total # of neighbors = 414568 -Ave neighs/atom = 382.09 -Ave special neighs/atom = 2.00922 -Neighbor list builds = 4077 +Nlocal: 135.625 ave 145 max 130 min +Histogram: 1 2 1 0 1 2 0 0 0 1 +Nghost: 4405.50 ave 4448 max 4364 min +Histogram: 2 0 0 0 1 3 0 0 1 1 +Neighs: 1.25000 ave 10 max 0 min +Histogram: 7 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 10 +Ave neighs/atom = 0.0092165899 +Ave special neighs/atom = 2.0092166 +Neighbor list builds = 4085 Dangerous builds = 1 reset_timestep 0 @@ -252,7 +290,7 @@ variable dq2 equal 0.06*v_dlambda compute FEP all fep ${TK} pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_dlambda atom charge 1 v_dq1 atom charge 2 v_dq2 compute FEP all fep 300 pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_dlambda atom charge 1 v_dq1 atom charge 2 v_dq2 -fix FEP all ave/time 20 4000 100000 c_FEP[1] c_FEP[2] file fep01.lmp +fix FEP all ave/time 20 4000 100000 c_FEP[1] c_FEP[2] file fep01.fep dump TRAJ all custom 20000 dump.lammpstrj id mol type element x y z ix iy iz dump_modify TRAJ element C H O H @@ -260,2477 +298,2533 @@ dump_modify TRAJ element C H O H run 2000000 PPPM initialization ... extracting TIP4P info from pair style - G vector (1/distance) = 0.285792 + using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339) + G vector (1/distance) = 0.28622019 grid = 15 15 15 stencil order = 5 - estimated absolute RMS force accuracy = 0.0145065 - estimated relative force accuracy = 4.3686e-05 - using double precision FFTs - 3d grid and FFT values/proc = 2352 450 + estimated absolute RMS force accuracy = 0.014270494 + estimated relative force accuracy = 4.2975168e-05 + using double precision FFTW3 + 3d grid and FFT values/proc = 2744 512 FEP settings ... temperature = 300.000000 tail no lj/cut/tip4p/long/soft lambda 1-2 3-4 1-1 charge 2-2 charge -Memory usage per processor = 10.176 Mbytes +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12.25 + ghost atom cutoff = 12.25 + binsize = 6.125, bins = 4 4 4 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair lj/cut/coul/long, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (2) pair lj/cut/tip4p/long/soft, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) neighbor class addition, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +adapt lambda = 0 q1 = -0 q2 = 0 +Per MPI rank memory allocation (min/avg/max) = 12.26 | 12.27 | 12.28 Mbytes ---------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- -TotEng = -3354.1355 KinEng = 649.2122 Temp = 300.8249 -PotEng = -4003.3477 E_bond = 0.2130 E_angle = 0.4377 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.1083 -E_coul = 26981.9184 E_long = -31742.0251 Press = -175.0626 -Volume = 10926.2797 ----------------- Step 5000 ----- CPU = 25.8796 (sec) ---------------- -TotEng = -3274.4027 KinEng = 668.0055 Temp = 309.5331 -PotEng = -3942.4082 E_bond = 0.2844 E_angle = 0.3012 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.4877 -E_coul = 27004.3765 E_long = -31742.8580 Press = 1618.7730 -Volume = 10775.6010 ----------------- Step 10000 ----- CPU = 52.3135 (sec) ---------------- -TotEng = -3240.8742 KinEng = 672.2114 Temp = 311.4820 -PotEng = -3913.0856 E_bond = 0.1548 E_angle = 0.3503 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 675.3464 -E_coul = 27151.7319 E_long = -31740.6691 Press = -1264.0627 -Volume = 11085.2597 ----------------- Step 15000 ----- CPU = 78.6267 (sec) ---------------- -TotEng = -3269.0507 KinEng = 661.2487 Temp = 306.4023 -PotEng = -3930.2994 E_bond = 0.0474 E_angle = 0.2318 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.1470 -E_coul = 27109.8761 E_long = -31740.6018 Press = -589.6198 -Volume = 10890.8828 ----------------- Step 20000 ----- CPU = 104.5750 (sec) ---------------- -TotEng = -3222.5717 KinEng = 672.9085 Temp = 311.8050 -PotEng = -3895.4801 E_bond = 0.3174 E_angle = 0.1845 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.2911 -E_coul = 27094.2776 E_long = -31737.5508 Press = 335.1715 -Volume = 10986.8165 ----------------- Step 25000 ----- CPU = 132.2223 (sec) ---------------- -TotEng = -3288.1060 KinEng = 652.3942 Temp = 302.2994 -PotEng = -3940.5002 E_bond = 0.2038 E_angle = 0.2240 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.1389 -E_coul = 27086.3202 E_long = -31739.3871 Press = -435.9870 -Volume = 10964.6520 ----------------- Step 30000 ----- CPU = 159.9983 (sec) ---------------- -TotEng = -3241.7918 KinEng = 698.7373 Temp = 323.7733 -PotEng = -3940.5291 E_bond = 0.2844 E_angle = 0.2886 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 692.3509 -E_coul = 27107.0925 E_long = -31740.5454 Press = -1013.2339 -Volume = 11097.4919 ----------------- Step 35000 ----- CPU = 187.1057 (sec) ---------------- -TotEng = -3296.7032 KinEng = 666.7379 Temp = 308.9458 -PotEng = -3963.4411 E_bond = 0.0248 E_angle = 0.2104 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.4009 -E_coul = 27057.9453 E_long = -31739.0225 Press = -580.0299 -Volume = 10995.4736 ----------------- Step 40000 ----- CPU = 215.4848 (sec) ---------------- -TotEng = -3348.5316 KinEng = 640.1439 Temp = 296.6229 -PotEng = -3988.6754 E_bond = 0.0715 E_angle = 0.2610 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.7186 -E_coul = 27033.1753 E_long = -31738.9018 Press = -845.9824 -Volume = 10946.6787 ----------------- Step 45000 ----- CPU = 243.3621 (sec) ---------------- -TotEng = -3297.8085 KinEng = 642.0119 Temp = 297.4885 -PotEng = -3939.8204 E_bond = 0.1883 E_angle = 0.2044 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.8039 -E_coul = 27071.6818 E_long = -31738.6989 Press = -154.1167 -Volume = 10864.5016 ----------------- Step 50000 ----- CPU = 270.7664 (sec) ---------------- -TotEng = -3332.6602 KinEng = 629.4811 Temp = 291.6821 -PotEng = -3962.1412 E_bond = 0.1391 E_angle = 0.2588 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.1374 -E_coul = 27086.4748 E_long = -31737.1513 Press = -778.4922 -Volume = 10744.6729 ----------------- Step 55000 ----- CPU = 297.9878 (sec) ---------------- -TotEng = -3252.8526 KinEng = 679.1563 Temp = 314.7001 -PotEng = -3932.0089 E_bond = 0.1489 E_angle = 0.3303 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.3756 -E_coul = 27092.8194 E_long = -31740.6832 Press = -335.5218 -Volume = 10983.0605 ----------------- Step 60000 ----- CPU = 325.5748 (sec) ---------------- -TotEng = -3234.9298 KinEng = 650.7508 Temp = 301.5379 -PotEng = -3885.6806 E_bond = 0.0965 E_angle = 0.2378 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.8633 -E_coul = 27147.7618 E_long = -31739.6400 Press = -840.0283 -Volume = 11225.5169 ----------------- Step 65000 ----- CPU = 353.0411 (sec) ---------------- -TotEng = -3311.7666 KinEng = 635.5047 Temp = 294.4733 -PotEng = -3947.2712 E_bond = 0.2729 E_angle = 0.2357 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.7293 -E_coul = 27088.1233 E_long = -31739.6323 Press = -474.4893 -Volume = 10711.6775 ----------------- Step 70000 ----- CPU = 380.3604 (sec) ---------------- -TotEng = -3339.2783 KinEng = 650.3108 Temp = 301.3340 -PotEng = -3989.5891 E_bond = 0.1626 E_angle = 0.1972 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 811.5463 -E_coul = 26939.3993 E_long = -31740.8945 Press = 1023.0747 -Volume = 10968.1761 ----------------- Step 75000 ----- CPU = 408.1031 (sec) ---------------- -TotEng = -3298.9194 KinEng = 633.4817 Temp = 293.5359 -PotEng = -3932.4011 E_bond = 0.2073 E_angle = 0.2929 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.5025 -E_coul = 27018.3269 E_long = -31740.7308 Press = 1273.4652 -Volume = 10691.1454 ----------------- Step 80000 ----- CPU = 435.4996 (sec) ---------------- -TotEng = -3286.1381 KinEng = 655.9883 Temp = 303.9648 -PotEng = -3942.1265 E_bond = 0.0447 E_angle = 0.2622 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.6523 -E_coul = 27067.5956 E_long = -31739.6814 Press = 160.4889 -Volume = 10838.3147 ----------------- Step 85000 ----- CPU = 462.8201 (sec) ---------------- -TotEng = -3329.7933 KinEng = 645.9873 Temp = 299.3306 -PotEng = -3975.7807 E_bond = 0.0484 E_angle = 0.3360 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.6665 -E_coul = 26959.5011 E_long = -31741.3327 Press = 820.0367 -Volume = 10963.8154 ----------------- Step 90000 ----- CPU = 490.1739 (sec) ---------------- -TotEng = -3316.7842 KinEng = 643.2612 Temp = 298.0674 -PotEng = -3960.0454 E_bond = 0.1748 E_angle = 0.4388 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.9728 -E_coul = 27012.9560 E_long = -31739.5877 Press = 637.8442 -Volume = 10930.8451 ----------------- Step 95000 ----- CPU = 518.6857 (sec) ---------------- -TotEng = -3276.4085 KinEng = 726.5019 Temp = 336.6386 -PotEng = -4002.9105 E_bond = 0.2246 E_angle = 0.2361 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.1381 -E_coul = 26989.7459 E_long = -31741.2551 Press = -60.5749 -Volume = 10950.1879 +TotEng = -3269.1088 KinEng = 629.5241 Temp = 291.7021 +PotEng = -3898.6330 E_bond = 0.1581 E_angle = 0.2539 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.5508 +E_coul = 27175.4584 E_long = -31787.0541 Press = 153.5492 +Volume = 10749.1883 +---------------- Step 5000 ----- CPU = 47.5179 (sec) ---------------- +TotEng = -3311.1931 KinEng = 644.8315 Temp = 298.7950 +PotEng = -3956.0246 E_bond = 0.2764 E_angle = 0.3242 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.4661 +E_coul = 27072.4198 E_long = -31789.5112 Press = 804.0134 +Volume = 10670.8543 +---------------- Step 10000 ----- CPU = 94.2108 (sec) ---------------- +TotEng = -3290.7907 KinEng = 668.9444 Temp = 309.9682 +PotEng = -3959.7350 E_bond = 0.1450 E_angle = 0.2545 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.3002 +E_coul = 27088.1129 E_long = -31784.5476 Press = -361.7264 +Volume = 11020.1628 +---------------- Step 15000 ----- CPU = 140.7980 (sec) ---------------- +TotEng = -3323.4152 KinEng = 639.5807 Temp = 296.3620 +PotEng = -3962.9959 E_bond = 0.1591 E_angle = 0.3144 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.6105 +E_coul = 27079.8390 E_long = -31786.9188 Press = -438.7793 +Volume = 11074.3496 +---------------- Step 20000 ----- CPU = 186.8674 (sec) ---------------- +TotEng = -3256.6696 KinEng = 637.6601 Temp = 295.4720 +PotEng = -3894.3297 E_bond = 0.1232 E_angle = 0.2282 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.3132 +E_coul = 27136.7256 E_long = -31786.7198 Press = 1022.5890 +Volume = 10823.1462 +---------------- Step 25000 ----- CPU = 236.1142 (sec) ---------------- +TotEng = -3238.1622 KinEng = 672.5131 Temp = 311.6218 +PotEng = -3910.6753 E_bond = 0.1998 E_angle = 0.3311 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.6647 +E_coul = 27175.2224 E_long = -31789.0932 Press = -543.2640 +Volume = 11104.6881 +---------------- Step 30000 ----- CPU = 285.2827 (sec) ---------------- +TotEng = -3285.7696 KinEng = 659.1446 Temp = 305.4273 +PotEng = -3944.9142 E_bond = 0.2193 E_angle = 0.2361 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.8814 +E_coul = 27115.4514 E_long = -31787.7025 Press = -674.5964 +Volume = 10991.3060 +---------------- Step 35000 ----- CPU = 335.1230 (sec) ---------------- +TotEng = -3281.1523 KinEng = 655.3221 Temp = 303.6560 +PotEng = -3936.4744 E_bond = 0.1252 E_angle = 0.2405 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.9816 +E_coul = 27097.9082 E_long = -31785.7299 Press = 444.4941 +Volume = 10833.9320 +---------------- Step 40000 ----- CPU = 385.4578 (sec) ---------------- +TotEng = -3284.6512 KinEng = 636.9466 Temp = 295.1414 +PotEng = -3921.5978 E_bond = 0.2158 E_angle = 0.2468 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.6571 +E_coul = 27130.7060 E_long = -31783.4234 Press = -323.7591 +Volume = 11025.2864 +---------------- Step 45000 ----- CPU = 435.8528 (sec) ---------------- +TotEng = -3301.1173 KinEng = 663.5572 Temp = 307.4720 +PotEng = -3964.6745 E_bond = 0.1435 E_angle = 0.2426 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.7842 +E_coul = 27062.2682 E_long = -31788.1130 Press = -34.8195 +Volume = 11103.4280 +---------------- Step 50000 ----- CPU = 484.0580 (sec) ---------------- +TotEng = -3286.6214 KinEng = 660.4881 Temp = 306.0498 +PotEng = -3947.1095 E_bond = 0.2733 E_angle = 0.2382 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.5914 +E_coul = 27043.2775 E_long = -31786.4898 Press = 1061.0674 +Volume = 10905.9819 +---------------- Step 55000 ----- CPU = 535.5245 (sec) ---------------- +TotEng = -3287.8107 KinEng = 626.3881 Temp = 290.2489 +PotEng = -3914.1988 E_bond = 0.1321 E_angle = 0.2161 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.2395 +E_coul = 27095.9087 E_long = -31782.6951 Press = 1114.7451 +Volume = 10747.7816 +---------------- Step 60000 ----- CPU = 590.7827 (sec) ---------------- +TotEng = -3268.9305 KinEng = 663.5219 Temp = 307.4556 +PotEng = -3932.4524 E_bond = 0.0387 E_angle = 0.2243 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.8278 +E_coul = 27088.2340 E_long = -31787.7772 Press = 736.5773 +Volume = 10960.7407 +---------------- Step 65000 ----- CPU = 646.2514 (sec) ---------------- +TotEng = -3239.3920 KinEng = 628.3413 Temp = 291.1540 +PotEng = -3867.7333 E_bond = 0.2140 E_angle = 0.3218 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.4882 +E_coul = 27159.5616 E_long = -31786.3189 Press = 858.9561 +Volume = 10995.1831 +---------------- Step 70000 ----- CPU = 701.4165 (sec) ---------------- +TotEng = -3245.0908 KinEng = 659.3803 Temp = 305.5365 +PotEng = -3904.4710 E_bond = 0.2191 E_angle = 0.2168 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.4613 +E_coul = 27155.2325 E_long = -31787.6007 Press = -106.5261 +Volume = 11116.8994 +---------------- Step 75000 ----- CPU = 755.9682 (sec) ---------------- +TotEng = -3293.5141 KinEng = 648.2340 Temp = 300.3717 +PotEng = -3941.7481 E_bond = 0.3648 E_angle = 0.2095 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.7454 +E_coul = 27123.6265 E_long = -31784.6943 Press = -437.4736 +Volume = 10942.2560 +---------------- Step 80000 ----- CPU = 812.6898 (sec) ---------------- +TotEng = -3316.7214 KinEng = 631.9480 Temp = 292.8252 +PotEng = -3948.6694 E_bond = 0.0609 E_angle = 0.2456 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 674.2018 +E_coul = 27165.3947 E_long = -31788.5725 Press = -1740.3063 +Volume = 11133.4331 +---------------- Step 85000 ----- CPU = 868.2741 (sec) ---------------- +TotEng = -3316.5300 KinEng = 641.9316 Temp = 297.4513 +PotEng = -3958.4616 E_bond = 0.1684 E_angle = 0.1970 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.1048 +E_coul = 27092.9573 E_long = -31785.8892 Press = -445.3447 +Volume = 11025.6630 +---------------- Step 90000 ----- CPU = 924.2104 (sec) ---------------- +TotEng = -3288.5196 KinEng = 618.8581 Temp = 286.7598 +PotEng = -3907.3778 E_bond = 0.1085 E_angle = 0.2664 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.3980 +E_coul = 27149.2718 E_long = -31785.4225 Press = -76.9663 +Volume = 10942.7719 +---------------- Step 95000 ----- CPU = 980.5156 (sec) ---------------- +TotEng = -3257.4732 KinEng = 668.8912 Temp = 309.9435 +PotEng = -3926.3643 E_bond = 0.1600 E_angle = 0.2873 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.4822 +E_coul = 27163.1894 E_long = -31786.4833 Press = -915.2476 +Volume = 11058.2589 adapt lambda = 0.05 q1 = -0.012 q2 = 0.003 ----------------- Step 100000 ----- CPU = 546.3854 (sec) ---------------- -TotEng = -3232.0647 KinEng = 674.6984 Temp = 312.6345 -PotEng = -3906.7631 E_bond = 0.1183 E_angle = 0.4053 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.1289 -E_coul = 27124.2335 E_long = -31740.6491 Press = -418.6039 -Volume = 11077.1292 ----------------- Step 105000 ----- CPU = 572.2697 (sec) ---------------- -TotEng = -3271.0465 KinEng = 685.9773 Temp = 317.8607 -PotEng = -3957.0239 E_bond = 0.1107 E_angle = 0.2906 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.1334 -E_coul = 27058.7135 E_long = -31742.2720 Press = 372.6259 -Volume = 10603.2133 ----------------- Step 110000 ----- CPU = 598.6223 (sec) ---------------- -TotEng = -3257.7451 KinEng = 677.4050 Temp = 313.8886 -PotEng = -3935.1501 E_bond = 0.1187 E_angle = 0.4192 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.6469 -E_coul = 27107.1266 E_long = -31740.4615 Press = -1218.7222 -Volume = 11024.4653 ----------------- Step 115000 ----- CPU = 624.5268 (sec) ---------------- -TotEng = -3288.1356 KinEng = 669.6165 Temp = 310.2797 -PotEng = -3957.7522 E_bond = 0.2138 E_angle = 0.4000 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.7579 -E_coul = 27028.1736 E_long = -31741.2975 Press = 235.3398 -Volume = 11010.6784 ----------------- Step 120000 ----- CPU = 651.2378 (sec) ---------------- -TotEng = -3258.9732 KinEng = 660.2068 Temp = 305.9195 -PotEng = -3919.1800 E_bond = 0.1062 E_angle = 0.3601 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.5112 -E_coul = 27074.3584 E_long = -31737.5159 Press = 480.5022 -Volume = 10889.5093 ----------------- Step 125000 ----- CPU = 679.2538 (sec) ---------------- -TotEng = -3262.3583 KinEng = 630.4687 Temp = 292.1397 -PotEng = -3892.8270 E_bond = 0.0608 E_angle = 0.3174 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.5858 -E_coul = 27117.0328 E_long = -31740.8239 Press = 510.3724 -Volume = 10733.5975 ----------------- Step 130000 ----- CPU = 706.8704 (sec) ---------------- -TotEng = -3340.3648 KinEng = 676.5854 Temp = 313.5088 -PotEng = -4016.9501 E_bond = 0.1012 E_angle = 0.4369 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.9238 -E_coul = 26984.2239 E_long = -31738.6359 Press = -208.1264 -Volume = 10713.1285 ----------------- Step 135000 ----- CPU = 734.3259 (sec) ---------------- -TotEng = -3278.1990 KinEng = 658.0909 Temp = 304.9391 -PotEng = -3936.2899 E_bond = 0.0994 E_angle = 0.2636 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.9063 -E_coul = 27064.0632 E_long = -31740.6224 Press = 355.0999 -Volume = 10827.9290 ----------------- Step 140000 ----- CPU = 762.4214 (sec) ---------------- -TotEng = -3327.5736 KinEng = 614.6640 Temp = 284.8163 -PotEng = -3942.2376 E_bond = 0.2048 E_angle = 0.2663 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.5283 -E_coul = 27070.5603 E_long = -31738.7974 Press = -143.3064 -Volume = 10945.5970 ----------------- Step 145000 ----- CPU = 790.0760 (sec) ---------------- -TotEng = -3316.3154 KinEng = 641.7423 Temp = 297.3636 -PotEng = -3958.0577 E_bond = 0.1033 E_angle = 0.2776 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.6203 -E_coul = 27022.1930 E_long = -31741.2518 Press = 660.9285 -Volume = 10793.1705 ----------------- Step 150000 ----- CPU = 818.2938 (sec) ---------------- -TotEng = -3221.0827 KinEng = 669.6278 Temp = 310.2849 -PotEng = -3890.7105 E_bond = 0.1552 E_angle = 0.3669 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.0006 -E_coul = 27120.4012 E_long = -31738.6344 Press = 506.9948 -Volume = 10748.6804 ----------------- Step 155000 ----- CPU = 846.6573 (sec) ---------------- -TotEng = -3269.2863 KinEng = 643.3179 Temp = 298.0937 -PotEng = -3912.6042 E_bond = 0.0647 E_angle = 0.2916 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.6693 -E_coul = 27120.2866 E_long = -31740.9163 Press = -521.4009 -Volume = 11035.0934 ----------------- Step 160000 ----- CPU = 874.4077 (sec) ---------------- -TotEng = -3350.5393 KinEng = 619.7820 Temp = 287.1879 -PotEng = -3970.3213 E_bond = 0.2014 E_angle = 0.3665 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.1771 -E_coul = 26978.7248 E_long = -31740.7910 Press = 810.1786 -Volume = 10914.7769 ----------------- Step 165000 ----- CPU = 902.2532 (sec) ---------------- -TotEng = -3291.1925 KinEng = 646.3535 Temp = 299.5003 -PotEng = -3937.5459 E_bond = 0.0992 E_angle = 0.3285 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.4870 -E_coul = 27076.9629 E_long = -31739.4234 Press = -274.0108 -Volume = 11033.3167 ----------------- Step 170000 ----- CPU = 929.6395 (sec) ---------------- -TotEng = -3288.5245 KinEng = 661.6218 Temp = 306.5752 -PotEng = -3950.1463 E_bond = 0.1839 E_angle = 0.2734 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.8217 -E_coul = 27073.8429 E_long = -31739.2683 Press = -738.2523 -Volume = 11062.8618 ----------------- Step 175000 ----- CPU = 956.9414 (sec) ---------------- -TotEng = -3259.9029 KinEng = 650.7282 Temp = 301.5274 -PotEng = -3910.6310 E_bond = 0.0261 E_angle = 0.2969 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.0810 -E_coul = 27126.6395 E_long = -31741.6745 Press = -527.1596 -Volume = 10917.9530 ----------------- Step 180000 ----- CPU = 984.6290 (sec) ---------------- -TotEng = -3271.5032 KinEng = 651.0992 Temp = 301.6993 -PotEng = -3922.6024 E_bond = 0.0868 E_angle = 0.4716 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.7380 -E_coul = 27059.0693 E_long = -31737.9680 Press = 710.2359 -Volume = 10897.7368 ----------------- Step 185000 ----- CPU = 1012.2824 (sec) ---------------- -TotEng = -3291.5730 KinEng = 657.0854 Temp = 304.4731 -PotEng = -3948.6583 E_bond = 0.1198 E_angle = 0.3491 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.9531 -E_coul = 27038.2201 E_long = -31741.3005 Press = 316.7792 -Volume = 10924.0849 ----------------- Step 190000 ----- CPU = 1039.4069 (sec) ---------------- -TotEng = -3295.0438 KinEng = 686.9260 Temp = 318.3003 -PotEng = -3981.9697 E_bond = 0.0848 E_angle = 0.4055 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.0901 -E_coul = 27005.7735 E_long = -31742.3237 Press = 227.2155 -Volume = 10982.8467 ----------------- Step 195000 ----- CPU = 1067.1256 (sec) ---------------- -TotEng = -3358.0564 KinEng = 657.4345 Temp = 304.6349 -PotEng = -4015.4909 E_bond = 0.1803 E_angle = 0.4141 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.4799 -E_coul = 26946.2251 E_long = -31744.7903 Press = 470.8228 -Volume = 10725.2612 +---------------- Step 100000 ----- CPU = 1034.9365 (sec) ---------------- +TotEng = -3332.0069 KinEng = 629.4685 Temp = 291.6763 +PotEng = -3961.4754 E_bond = 0.2137 E_angle = 0.2890 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.0400 +E_coul = 27143.4296 E_long = -31787.4477 Press = -1725.2981 +Volume = 11323.7193 +---------------- Step 105000 ----- CPU = 1085.9359 (sec) ---------------- +TotEng = -3197.1497 KinEng = 667.4324 Temp = 309.2676 +PotEng = -3864.5822 E_bond = 0.1213 E_angle = 0.2374 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.2652 +E_coul = 27225.9318 E_long = -31784.1378 Press = -219.6181 +Volume = 10925.8629 +---------------- Step 110000 ----- CPU = 1136.9566 (sec) ---------------- +TotEng = -3349.9293 KinEng = 643.8977 Temp = 298.3624 +PotEng = -3993.8271 E_bond = 0.1509 E_angle = 0.3383 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.3228 +E_coul = 27039.6075 E_long = -31788.2465 Press = 11.9189 +Volume = 10867.9023 +---------------- Step 115000 ----- CPU = 1188.1895 (sec) ---------------- +TotEng = -3317.5082 KinEng = 654.4623 Temp = 303.2577 +PotEng = -3971.9705 E_bond = 0.1603 E_angle = 0.2169 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.7166 +E_coul = 27026.9256 E_long = -31788.9898 Press = 368.1944 +Volume = 11196.1520 +---------------- Step 120000 ----- CPU = 1238.0627 (sec) ---------------- +TotEng = -3251.4023 KinEng = 664.3922 Temp = 307.8589 +PotEng = -3915.7945 E_bond = 0.1258 E_angle = 0.3686 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.8275 +E_coul = 27144.8854 E_long = -31786.0018 Press = -127.0011 +Volume = 11059.5827 +---------------- Step 125000 ----- CPU = 1292.7207 (sec) ---------------- +TotEng = -3318.0351 KinEng = 627.9325 Temp = 290.9646 +PotEng = -3945.9677 E_bond = 0.1347 E_angle = 0.3699 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.9501 +E_coul = 27152.9380 E_long = -31788.3604 Press = -1186.8081 +Volume = 11034.5262 +---------------- Step 130000 ----- CPU = 1347.3677 (sec) ---------------- +TotEng = -3250.2250 KinEng = 667.7822 Temp = 309.4297 +PotEng = -3918.0072 E_bond = 0.2314 E_angle = 0.2713 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.3692 +E_coul = 27143.3063 E_long = -31784.1855 Press = -300.8016 +Volume = 11178.0315 +---------------- Step 135000 ----- CPU = 1402.9037 (sec) ---------------- +TotEng = -3263.6712 KinEng = 647.7476 Temp = 300.1463 +PotEng = -3911.4188 E_bond = 0.1018 E_angle = 0.3065 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 685.7727 +E_coul = 27188.2701 E_long = -31785.8699 Press = -907.8001 +Volume = 11034.7107 +---------------- Step 140000 ----- CPU = 1457.8414 (sec) ---------------- +TotEng = -3302.9281 KinEng = 666.4688 Temp = 308.8211 +PotEng = -3969.3969 E_bond = 0.1445 E_angle = 0.4720 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.5814 +E_coul = 27074.8679 E_long = -31785.4627 Press = -484.5843 +Volume = 10968.1473 +---------------- Step 145000 ----- CPU = 1512.5667 (sec) ---------------- +TotEng = -3377.2108 KinEng = 612.1676 Temp = 283.6596 +PotEng = -3989.3784 E_bond = 0.1109 E_angle = 0.5086 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.8224 +E_coul = 27053.8046 E_long = -31787.6248 Press = -302.3320 +Volume = 10873.1152 +---------------- Step 150000 ----- CPU = 1567.3492 (sec) ---------------- +TotEng = -3336.4059 KinEng = 612.2799 Temp = 283.7116 +PotEng = -3948.6858 E_bond = 0.1487 E_angle = 0.3181 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.8782 +E_coul = 27110.8880 E_long = -31787.9189 Press = -343.8422 +Volume = 10905.2056 +---------------- Step 155000 ----- CPU = 1621.9281 (sec) ---------------- +TotEng = -3335.0450 KinEng = 659.6796 Temp = 305.6752 +PotEng = -3994.7246 E_bond = 0.1291 E_angle = 0.3016 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 809.5093 +E_coul = 26982.3446 E_long = -31787.0091 Press = 1316.6232 +Volume = 10724.6972 +---------------- Step 160000 ----- CPU = 1678.4944 (sec) ---------------- +TotEng = -3269.3194 KinEng = 631.3717 Temp = 292.5582 +PotEng = -3900.6911 E_bond = 0.0735 E_angle = 0.3417 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.6414 +E_coul = 27174.4332 E_long = -31787.1810 Press = -616.9903 +Volume = 11203.6664 +---------------- Step 165000 ----- CPU = 1733.7798 (sec) ---------------- +TotEng = -3324.9295 KinEng = 611.0613 Temp = 283.1469 +PotEng = -3935.9907 E_bond = 0.0719 E_angle = 0.4502 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.3153 +E_coul = 27105.3052 E_long = -31786.1334 Press = 144.7806 +Volume = 11078.4581 +---------------- Step 170000 ----- CPU = 1789.4668 (sec) ---------------- +TotEng = -3257.6192 KinEng = 638.5346 Temp = 295.8773 +PotEng = -3896.1538 E_bond = 0.1240 E_angle = 0.3424 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.2031 +E_coul = 27184.7002 E_long = -31787.5236 Press = -247.1184 +Volume = 10945.0476 +---------------- Step 175000 ----- CPU = 1845.3638 (sec) ---------------- +TotEng = -3284.3963 KinEng = 664.7227 Temp = 308.0120 +PotEng = -3949.1189 E_bond = 0.1145 E_angle = 0.4642 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.3383 +E_coul = 27096.3309 E_long = -31788.3670 Press = 315.6197 +Volume = 10868.1092 +---------------- Step 180000 ----- CPU = 1899.9373 (sec) ---------------- +TotEng = -3357.3858 KinEng = 618.5505 Temp = 286.6172 +PotEng = -3975.9363 E_bond = 0.0916 E_angle = 0.4066 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.4365 +E_coul = 27067.3271 E_long = -31787.1982 Press = -254.1731 +Volume = 10866.8427 +---------------- Step 185000 ----- CPU = 1955.0984 (sec) ---------------- +TotEng = -3311.1597 KinEng = 652.5528 Temp = 302.3729 +PotEng = -3963.7126 E_bond = 0.0329 E_angle = 0.5279 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.2154 +E_coul = 27125.5347 E_long = -31788.0234 Press = -782.5608 +Volume = 10804.8067 +---------------- Step 190000 ----- CPU = 2010.4513 (sec) ---------------- +TotEng = -3344.1286 KinEng = 619.4900 Temp = 287.0525 +PotEng = -3963.6186 E_bond = 0.1329 E_angle = 0.3022 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.4556 +E_coul = 27056.3374 E_long = -31787.8468 Press = 435.0919 +Volume = 10943.8237 +---------------- Step 195000 ----- CPU = 2065.9736 (sec) ---------------- +TotEng = -3227.0095 KinEng = 655.8459 Temp = 303.8988 +PotEng = -3882.8554 E_bond = 0.2526 E_angle = 0.2322 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 675.4469 +E_coul = 27227.4274 E_long = -31786.2145 Press = -771.3441 +Volume = 10998.1299 adapt lambda = 0.1 q1 = -0.024 q2 = 0.006 ----------------- Step 200000 ----- CPU = 1095.0304 (sec) ---------------- -TotEng = -3259.8078 KinEng = 671.1486 Temp = 310.9896 -PotEng = -3930.9563 E_bond = 0.1388 E_angle = 0.2966 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.2348 -E_coul = 27050.5360 E_long = -31741.1626 Press = 469.5988 -Volume = 10872.4819 ----------------- Step 205000 ----- CPU = 1121.6618 (sec) ---------------- -TotEng = -3243.1723 KinEng = 638.3577 Temp = 295.7953 -PotEng = -3881.5300 E_bond = 0.2700 E_angle = 0.2726 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.6232 -E_coul = 27113.7001 E_long = -31736.3959 Press = 794.9127 -Volume = 11008.1431 ----------------- Step 210000 ----- CPU = 1148.4574 (sec) ---------------- -TotEng = -3329.5946 KinEng = 633.3521 Temp = 293.4758 -PotEng = -3962.9466 E_bond = 0.0481 E_angle = 0.3438 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.4640 -E_coul = 27032.2782 E_long = -31740.0807 Press = 4.2988 -Volume = 10739.8364 ----------------- Step 215000 ----- CPU = 1174.7515 (sec) ---------------- -TotEng = -3337.1625 KinEng = 607.2867 Temp = 281.3979 -PotEng = -3944.4492 E_bond = 0.1903 E_angle = 0.3128 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.8473 -E_coul = 27055.8530 E_long = -31738.6525 Press = -394.6548 -Volume = 10993.8313 ----------------- Step 220000 ----- CPU = 1201.1351 (sec) ---------------- -TotEng = -3209.5853 KinEng = 682.3633 Temp = 316.1861 -PotEng = -3891.9486 E_bond = 0.2832 E_angle = 0.3205 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.9607 -E_coul = 27123.2097 E_long = -31739.7228 Press = -22.2628 -Volume = 11102.3507 ----------------- Step 225000 ----- CPU = 1228.8082 (sec) ---------------- -TotEng = -3322.7594 KinEng = 625.1802 Temp = 289.6892 -PotEng = -3947.9396 E_bond = 0.1025 E_angle = 0.2564 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.5009 -E_coul = 27082.2636 E_long = -31740.0630 Press = -765.9517 -Volume = 10884.0273 ----------------- Step 230000 ----- CPU = 1257.1685 (sec) ---------------- -TotEng = -3322.9409 KinEng = 639.7420 Temp = 296.4367 -PotEng = -3962.6829 E_bond = 0.0452 E_angle = 0.2021 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.1518 -E_coul = 27032.2382 E_long = -31740.3202 Press = 163.1334 -Volume = 10798.7402 ----------------- Step 235000 ----- CPU = 1284.5631 (sec) ---------------- -TotEng = -3321.0249 KinEng = 625.8561 Temp = 290.0024 -PotEng = -3946.8810 E_bond = 0.1427 E_angle = 0.3780 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 808.2083 -E_coul = 26984.0555 E_long = -31739.6656 Press = 1818.7719 -Volume = 10666.8589 ----------------- Step 240000 ----- CPU = 1312.1212 (sec) ---------------- -TotEng = -3265.7813 KinEng = 668.0412 Temp = 309.5497 -PotEng = -3933.8225 E_bond = 0.0348 E_angle = 0.2148 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.0224 -E_coul = 27107.0247 E_long = -31739.1192 Press = -848.6245 -Volume = 11094.4949 ----------------- Step 245000 ----- CPU = 1339.3454 (sec) ---------------- -TotEng = -3282.6345 KinEng = 670.7078 Temp = 310.7853 -PotEng = -3953.3423 E_bond = 0.1940 E_angle = 0.2369 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.1046 -E_coul = 27044.8698 E_long = -31740.7475 Press = -317.3824 -Volume = 11326.6787 ----------------- Step 250000 ----- CPU = 1366.4926 (sec) ---------------- -TotEng = -3316.1093 KinEng = 657.5416 Temp = 304.6845 -PotEng = -3973.6509 E_bond = 0.2556 E_angle = 0.3935 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.7909 -E_coul = 26968.5269 E_long = -31740.6179 Press = 802.2799 -Volume = 10957.9765 ----------------- Step 255000 ----- CPU = 1394.3281 (sec) ---------------- -TotEng = -3281.7676 KinEng = 650.1381 Temp = 301.2540 -PotEng = -3931.9057 E_bond = 0.0493 E_angle = 0.3249 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.8295 -E_coul = 27083.0156 E_long = -31737.1250 Press = -214.8820 -Volume = 10835.9841 ----------------- Step 260000 ----- CPU = 1422.7313 (sec) ---------------- -TotEng = -3365.1211 KinEng = 645.3931 Temp = 299.0552 -PotEng = -4010.5142 E_bond = 0.1040 E_angle = 0.2522 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.4379 -E_coul = 26956.4772 E_long = -31741.7854 Press = 480.1212 -Volume = 10793.0260 ----------------- Step 265000 ----- CPU = 1450.2150 (sec) ---------------- -TotEng = -3309.8989 KinEng = 642.7390 Temp = 297.8254 -PotEng = -3952.6379 E_bond = 0.0508 E_angle = 0.3651 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.9661 -E_coul = 27019.8943 E_long = -31740.9143 Press = 528.2783 -Volume = 10919.3245 ----------------- Step 270000 ----- CPU = 1478.0029 (sec) ---------------- -TotEng = -3319.9717 KinEng = 642.9644 Temp = 297.9299 -PotEng = -3962.9361 E_bond = 0.1407 E_angle = 0.3790 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.5787 -E_coul = 27057.7499 E_long = -31742.7843 Press = -273.3351 -Volume = 10706.3206 ----------------- Step 275000 ----- CPU = 1505.4406 (sec) ---------------- -TotEng = -3285.7709 KinEng = 643.6188 Temp = 298.2331 -PotEng = -3929.3897 E_bond = 0.1521 E_angle = 0.1905 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.9129 -E_coul = 27085.2585 E_long = -31737.9037 Press = -384.4737 -Volume = 11115.2541 ----------------- Step 280000 ----- CPU = 1533.9537 (sec) ---------------- -TotEng = -3320.9437 KinEng = 630.9156 Temp = 292.3468 -PotEng = -3951.8593 E_bond = 0.1274 E_angle = 0.2147 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.8672 -E_coul = 27074.7043 E_long = -31741.7729 Press = -586.5015 -Volume = 10992.3849 ----------------- Step 285000 ----- CPU = 1562.1209 (sec) ---------------- -TotEng = -3350.4514 KinEng = 628.4556 Temp = 291.2069 -PotEng = -3978.9070 E_bond = 0.2041 E_angle = 0.3220 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.3939 -E_coul = 27020.0731 E_long = -31739.9001 Press = -184.4614 -Volume = 10849.9147 ----------------- Step 290000 ----- CPU = 1589.5863 (sec) ---------------- -TotEng = -3324.7675 KinEng = 641.7161 Temp = 297.3515 -PotEng = -3966.4837 E_bond = 0.1008 E_angle = 0.4234 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.6110 -E_coul = 27063.5042 E_long = -31742.1230 Press = -592.8497 -Volume = 10842.4372 ----------------- Step 295000 ----- CPU = 1616.9611 (sec) ---------------- -TotEng = -3343.6718 KinEng = 636.2258 Temp = 294.8074 -PotEng = -3979.8976 E_bond = 0.0771 E_angle = 0.2271 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.3694 -E_coul = 27024.4263 E_long = -31739.9975 Press = -406.2132 -Volume = 10974.6736 +---------------- Step 200000 ----- CPU = 2121.2421 (sec) ---------------- +TotEng = -3293.9649 KinEng = 661.7767 Temp = 306.6469 +PotEng = -3955.7416 E_bond = 0.1846 E_angle = 0.3769 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 681.9871 +E_coul = 27148.1121 E_long = -31786.4024 Press = -987.9756 +Volume = 10898.2942 +---------------- Step 205000 ----- CPU = 2166.0516 (sec) ---------------- +TotEng = -3278.5795 KinEng = 658.8195 Temp = 305.2766 +PotEng = -3937.3990 E_bond = 0.0656 E_angle = 0.3437 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.8504 +E_coul = 27089.7601 E_long = -31787.4188 Press = 856.5469 +Volume = 10770.6767 +---------------- Step 210000 ----- CPU = 2214.5155 (sec) ---------------- +TotEng = -3287.7191 KinEng = 642.0682 Temp = 297.5146 +PotEng = -3929.7874 E_bond = 0.2284 E_angle = 0.3974 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.1790 +E_coul = 27085.4228 E_long = -31788.0150 Press = 672.0378 +Volume = 10973.4025 +---------------- Step 215000 ----- CPU = 2264.7782 (sec) ---------------- +TotEng = -3298.0412 KinEng = 671.6057 Temp = 311.2014 +PotEng = -3969.6469 E_bond = 0.1229 E_angle = 0.2084 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.3569 +E_coul = 27097.7752 E_long = -31790.1103 Press = -533.2269 +Volume = 10977.1567 +---------------- Step 220000 ----- CPU = 2315.4640 (sec) ---------------- +TotEng = -3285.1191 KinEng = 664.5622 Temp = 307.9376 +PotEng = -3949.6812 E_bond = 0.0943 E_angle = 0.3765 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.2111 +E_coul = 27065.1937 E_long = -31788.5568 Press = 409.3673 +Volume = 11077.8862 +---------------- Step 225000 ----- CPU = 2369.7489 (sec) ---------------- +TotEng = -3320.4321 KinEng = 654.9474 Temp = 303.4824 +PotEng = -3975.3795 E_bond = 0.2908 E_angle = 0.3985 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.1011 +E_coul = 27061.2125 E_long = -31786.3824 Press = -226.6177 +Volume = 10925.5319 +---------------- Step 230000 ----- CPU = 2423.8576 (sec) ---------------- +TotEng = -3293.5693 KinEng = 621.8614 Temp = 288.1514 +PotEng = -3915.4307 E_bond = 0.2306 E_angle = 0.4108 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.9077 +E_coul = 27136.9462 E_long = -31787.9260 Press = 239.6075 +Volume = 10942.2908 +---------------- Step 235000 ----- CPU = 2479.0940 (sec) ---------------- +TotEng = -3310.9096 KinEng = 653.8833 Temp = 302.9894 +PotEng = -3964.7929 E_bond = 0.0503 E_angle = 0.4233 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 692.2305 +E_coul = 27128.8616 E_long = -31786.3585 Press = -1189.1357 +Volume = 11049.1453 +---------------- Step 240000 ----- CPU = 2533.1164 (sec) ---------------- +TotEng = -3261.6880 KinEng = 623.7421 Temp = 289.0229 +PotEng = -3885.4301 E_bond = 0.2906 E_angle = 0.2601 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.7703 +E_coul = 27198.9125 E_long = -31789.6636 Press = -324.5413 +Volume = 10984.9337 +---------------- Step 245000 ----- CPU = 2587.6653 (sec) ---------------- +TotEng = -3313.1073 KinEng = 652.8379 Temp = 302.5049 +PotEng = -3965.9451 E_bond = 0.2225 E_angle = 0.2517 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.9677 +E_coul = 27068.4085 E_long = -31789.7956 Press = 40.0443 +Volume = 10943.6577 +---------------- Step 250000 ----- CPU = 2642.5368 (sec) ---------------- +TotEng = -3298.3930 KinEng = 641.8840 Temp = 297.4293 +PotEng = -3940.2770 E_bond = 0.2166 E_angle = 0.4466 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.4978 +E_coul = 27071.3394 E_long = -31787.7774 Press = 950.2180 +Volume = 10843.9917 +---------------- Step 255000 ----- CPU = 2698.0253 (sec) ---------------- +TotEng = -3228.4629 KinEng = 662.2552 Temp = 306.8686 +PotEng = -3890.7181 E_bond = 0.0536 E_angle = 0.3964 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.2179 +E_coul = 27204.1738 E_long = -31784.5599 Press = -155.4188 +Volume = 10767.7789 +---------------- Step 260000 ----- CPU = 2753.7401 (sec) ---------------- +TotEng = -3273.2818 KinEng = 678.2893 Temp = 314.2983 +PotEng = -3951.5711 E_bond = 0.1372 E_angle = 0.5335 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.0341 +E_coul = 27089.9291 E_long = -31786.2050 Press = -163.7115 +Volume = 11054.3120 +---------------- Step 265000 ----- CPU = 2808.9449 (sec) ---------------- +TotEng = -3368.5845 KinEng = 597.8951 Temp = 277.0462 +PotEng = -3966.4797 E_bond = 0.1723 E_angle = 0.2869 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 807.9709 +E_coul = 27012.3249 E_long = -31787.2346 Press = 806.9489 +Volume = 10939.2628 +---------------- Step 270000 ----- CPU = 2864.6447 (sec) ---------------- +TotEng = -3293.9172 KinEng = 672.0703 Temp = 311.4167 +PotEng = -3965.9875 E_bond = 0.1174 E_angle = 0.4745 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.1109 +E_coul = 27059.4374 E_long = -31787.1278 Press = -90.0438 +Volume = 11121.5998 +---------------- Step 275000 ----- CPU = 2920.7466 (sec) ---------------- +TotEng = -3244.9924 KinEng = 651.3885 Temp = 301.8333 +PotEng = -3896.3808 E_bond = 0.1627 E_angle = 0.4489 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.0749 +E_coul = 27147.0446 E_long = -31786.1119 Press = 166.7810 +Volume = 11100.0277 +---------------- Step 280000 ----- CPU = 2977.2133 (sec) ---------------- +TotEng = -3241.4097 KinEng = 671.4902 Temp = 311.1478 +PotEng = -3912.8999 E_bond = 0.1203 E_angle = 0.5654 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.9846 +E_coul = 27177.6589 E_long = -31786.2292 Press = -882.1630 +Volume = 11186.6783 +---------------- Step 285000 ----- CPU = 3033.0398 (sec) ---------------- +TotEng = -3314.5510 KinEng = 659.6064 Temp = 305.6413 +PotEng = -3974.1574 E_bond = 0.1511 E_angle = 0.3198 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.3815 +E_coul = 27090.7327 E_long = -31787.7426 Press = -402.7173 +Volume = 10909.9835 +---------------- Step 290000 ----- CPU = 3088.8472 (sec) ---------------- +TotEng = -3263.2929 KinEng = 650.9084 Temp = 301.6109 +PotEng = -3914.2013 E_bond = 0.0599 E_angle = 0.3040 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.7182 +E_coul = 27127.4976 E_long = -31787.7810 Press = 424.0390 +Volume = 10908.0951 +---------------- Step 295000 ----- CPU = 3144.7530 (sec) ---------------- +TotEng = -3321.0604 KinEng = 617.4654 Temp = 286.1144 +PotEng = -3938.5258 E_bond = 0.1016 E_angle = 0.5806 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.2761 +E_coul = 27159.3959 E_long = -31788.8800 Press = -1226.3434 +Volume = 11145.3386 adapt lambda = 0.15 q1 = -0.036 q2 = 0.009 ----------------- Step 300000 ----- CPU = 1644.7993 (sec) ---------------- -TotEng = -3346.4172 KinEng = 604.2284 Temp = 279.9808 -PotEng = -3950.6455 E_bond = 0.2265 E_angle = 0.3702 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.0266 -E_coul = 27078.2249 E_long = -31740.4938 Press = -857.7605 -Volume = 11117.5459 ----------------- Step 305000 ----- CPU = 1670.3319 (sec) ---------------- -TotEng = -3306.6144 KinEng = 683.8854 Temp = 316.8914 -PotEng = -3990.4999 E_bond = 0.1650 E_angle = 0.2876 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.7151 -E_coul = 27007.9072 E_long = -31740.5747 Press = -288.3131 -Volume = 11011.4628 ----------------- Step 310000 ----- CPU = 1696.5861 (sec) ---------------- -TotEng = -3355.0605 KinEng = 629.8822 Temp = 291.8680 -PotEng = -3984.9427 E_bond = 0.1801 E_angle = 0.2669 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.7797 -E_coul = 27016.5981 E_long = -31738.7675 Press = -108.3070 -Volume = 10730.8784 ----------------- Step 315000 ----- CPU = 1722.8702 (sec) ---------------- -TotEng = -3300.4546 KinEng = 659.2538 Temp = 305.4779 -PotEng = -3959.7085 E_bond = 0.0132 E_angle = 0.4336 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.1981 -E_coul = 27011.9363 E_long = -31740.2896 Press = 489.3681 -Volume = 10894.1738 ----------------- Step 320000 ----- CPU = 1748.8421 (sec) ---------------- -TotEng = -3316.2796 KinEng = 628.9496 Temp = 291.4358 -PotEng = -3945.2292 E_bond = 0.1337 E_angle = 0.4875 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.1000 -E_coul = 27025.0086 E_long = -31738.9590 Press = 322.6977 -Volume = 10943.4271 ----------------- Step 325000 ----- CPU = 1776.4532 (sec) ---------------- -TotEng = -3262.5305 KinEng = 657.8219 Temp = 304.8144 -PotEng = -3920.3523 E_bond = 0.2952 E_angle = 0.2663 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.5582 -E_coul = 27066.1767 E_long = -31738.6487 Press = 96.2963 -Volume = 11196.8959 ----------------- Step 330000 ----- CPU = 1804.1878 (sec) ---------------- -TotEng = -3278.8694 KinEng = 677.5818 Temp = 313.9705 -PotEng = -3956.4512 E_bond = 0.1589 E_angle = 0.3316 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.0507 -E_coul = 26997.7398 E_long = -31738.7321 Press = 911.1279 -Volume = 10908.3457 ----------------- Step 335000 ----- CPU = 1831.6942 (sec) ---------------- -TotEng = -3314.3444 KinEng = 628.2781 Temp = 291.1247 -PotEng = -3942.6225 E_bond = 0.0631 E_angle = 0.3994 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.4207 -E_coul = 27057.9059 E_long = -31743.4117 Press = -263.2359 -Volume = 11042.8887 ----------------- Step 340000 ----- CPU = 1859.4347 (sec) ---------------- -TotEng = -3341.2686 KinEng = 626.1831 Temp = 290.1539 -PotEng = -3967.4516 E_bond = 0.2483 E_angle = 0.3132 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.9000 -E_coul = 27024.4735 E_long = -31739.3868 Press = -116.5567 -Volume = 10915.3251 ----------------- Step 345000 ----- CPU = 1887.4571 (sec) ---------------- -TotEng = -3271.3385 KinEng = 654.9594 Temp = 303.4880 -PotEng = -3926.2978 E_bond = 0.0212 E_angle = 0.3413 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 671.1695 -E_coul = 27142.3697 E_long = -31740.1995 Press = -1354.9880 -Volume = 10996.1150 ----------------- Step 350000 ----- CPU = 1915.1782 (sec) ---------------- -TotEng = -3278.0230 KinEng = 656.2163 Temp = 304.0704 -PotEng = -3934.2393 E_bond = 0.1576 E_angle = 0.2989 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.2106 -E_coul = 27123.7947 E_long = -31741.7012 Press = -1002.0608 -Volume = 10937.1323 ----------------- Step 355000 ----- CPU = 1942.7485 (sec) ---------------- -TotEng = -3237.8586 KinEng = 630.3777 Temp = 292.0976 -PotEng = -3868.2363 E_bond = 0.1303 E_angle = 0.3001 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.7532 -E_coul = 27137.4075 E_long = -31737.8274 Press = 367.0159 -Volume = 10894.7368 ----------------- Step 360000 ----- CPU = 1970.3011 (sec) ---------------- -TotEng = -3334.2474 KinEng = 642.3372 Temp = 297.6392 -PotEng = -3976.5846 E_bond = 0.1377 E_angle = 0.2443 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.2302 -E_coul = 26982.4262 E_long = -31740.6230 Press = 305.1597 -Volume = 11145.9167 ----------------- Step 365000 ----- CPU = 1997.8004 (sec) ---------------- -TotEng = -3351.4525 KinEng = 657.7541 Temp = 304.7830 -PotEng = -4009.2066 E_bond = 0.0455 E_angle = 0.3368 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.9291 -E_coul = 27006.9191 E_long = -31740.4371 Press = -1085.0977 -Volume = 11048.7430 ----------------- Step 370000 ----- CPU = 2025.5534 (sec) ---------------- -TotEng = -3331.1216 KinEng = 606.4029 Temp = 280.9884 -PotEng = -3937.5245 E_bond = 0.1426 E_angle = 0.2678 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.7706 -E_coul = 27011.4547 E_long = -31741.1601 Press = 1325.2749 -Volume = 10813.7254 ----------------- Step 375000 ----- CPU = 2053.2879 (sec) ---------------- -TotEng = -3277.9347 KinEng = 653.2190 Temp = 302.6815 -PotEng = -3931.1536 E_bond = 0.0342 E_angle = 0.3047 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.8455 -E_coul = 27039.9496 E_long = -31739.2876 Press = 588.5470 -Volume = 10941.7866 ----------------- Step 380000 ----- CPU = 2080.4584 (sec) ---------------- -TotEng = -3358.8214 KinEng = 651.4027 Temp = 301.8399 -PotEng = -4010.2241 E_bond = 0.0427 E_angle = 0.2368 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.8547 -E_coul = 26938.6302 E_long = -31739.9885 Press = 418.6011 -Volume = 10855.7961 ----------------- Step 385000 ----- CPU = 2108.1752 (sec) ---------------- -TotEng = -3320.1212 KinEng = 658.0814 Temp = 304.9346 -PotEng = -3978.2025 E_bond = 0.2184 E_angle = 0.2858 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.9894 -E_coul = 26969.5538 E_long = -31742.2499 Press = 1419.7230 -Volume = 10605.2445 ----------------- Step 390000 ----- CPU = 2135.9904 (sec) ---------------- -TotEng = -3294.3937 KinEng = 640.0008 Temp = 296.5566 -PotEng = -3934.3946 E_bond = 0.0548 E_angle = 0.3586 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.7041 -E_coul = 27080.7725 E_long = -31741.2845 Press = -130.3175 -Volume = 10901.2631 ----------------- Step 395000 ----- CPU = 2163.7560 (sec) ---------------- -TotEng = -3300.9249 KinEng = 664.7617 Temp = 308.0301 -PotEng = -3965.6866 E_bond = 0.0624 E_angle = 0.3417 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.5935 -E_coul = 26990.6611 E_long = -31739.3452 Press = 298.1054 -Volume = 11121.3347 +---------------- Step 300000 ----- CPU = 3199.7272 (sec) ---------------- +TotEng = -3292.3608 KinEng = 663.7269 Temp = 307.5506 +PotEng = -3956.0876 E_bond = 0.2376 E_angle = 0.3234 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.8039 +E_coul = 27109.9418 E_long = -31790.3942 Press = -366.8584 +Volume = 10791.4594 +---------------- Step 305000 ----- CPU = 3251.6331 (sec) ---------------- +TotEng = -3248.7097 KinEng = 659.7807 Temp = 305.7220 +PotEng = -3908.4904 E_bond = 0.0947 E_angle = 0.3841 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.5610 +E_coul = 27104.0505 E_long = -31785.5807 Press = 1188.1181 +Volume = 10881.6314 +---------------- Step 310000 ----- CPU = 3303.4851 (sec) ---------------- +TotEng = -3370.0036 KinEng = 602.2536 Temp = 279.0658 +PotEng = -3972.2572 E_bond = 0.0360 E_angle = 0.2919 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.8022 +E_coul = 27058.5745 E_long = -31786.9619 Press = -487.2069 +Volume = 11170.0835 +---------------- Step 315000 ----- CPU = 3353.7355 (sec) ---------------- +TotEng = -3327.8381 KinEng = 615.9060 Temp = 285.3918 +PotEng = -3943.7441 E_bond = 0.1750 E_angle = 0.3290 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.3325 +E_coul = 27081.5647 E_long = -31788.1454 Press = 191.6572 +Volume = 10959.5001 +---------------- Step 320000 ----- CPU = 3404.2413 (sec) ---------------- +TotEng = -3302.3418 KinEng = 647.2356 Temp = 299.9090 +PotEng = -3949.5774 E_bond = 0.1223 E_angle = 0.2695 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.1176 +E_coul = 27067.2370 E_long = -31787.3238 Press = 808.3187 +Volume = 10821.3353 +---------------- Step 325000 ----- CPU = 3458.7675 (sec) ---------------- +TotEng = -3357.9859 KinEng = 638.2209 Temp = 295.7319 +PotEng = -3996.2068 E_bond = 0.2723 E_angle = 0.4196 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.8923 +E_coul = 27049.1898 E_long = -31786.9808 Press = -361.3357 +Volume = 10859.6913 +---------------- Step 330000 ----- CPU = 3513.8797 (sec) ---------------- +TotEng = -3366.4176 KinEng = 617.4178 Temp = 286.0924 +PotEng = -3983.8355 E_bond = 0.0587 E_angle = 0.4963 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.1391 +E_coul = 27027.1426 E_long = -31790.6722 Press = 1017.6342 +Volume = 10574.6723 +---------------- Step 335000 ----- CPU = 3567.8067 (sec) ---------------- +TotEng = -3250.0160 KinEng = 653.9707 Temp = 303.0299 +PotEng = -3903.9868 E_bond = 0.2190 E_angle = 0.2883 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.5084 +E_coul = 27110.7309 E_long = -31785.7333 Press = 1069.6626 +Volume = 10912.6989 +---------------- Step 340000 ----- CPU = 3622.2843 (sec) ---------------- +TotEng = -3258.0760 KinEng = 634.4024 Temp = 293.9625 +PotEng = -3892.4784 E_bond = 0.0569 E_angle = 0.7007 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.5949 +E_coul = 27100.9306 E_long = -31786.7615 Press = 942.3654 +Volume = 11235.8548 +---------------- Step 345000 ----- CPU = 3676.7150 (sec) ---------------- +TotEng = -3263.9771 KinEng = 653.1003 Temp = 302.6265 +PotEng = -3917.0774 E_bond = 0.0603 E_angle = 0.2864 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.0649 +E_coul = 27135.2147 E_long = -31788.7037 Press = 249.1921 +Volume = 10857.0182 +---------------- Step 350000 ----- CPU = 3731.7910 (sec) ---------------- +TotEng = -3323.1956 KinEng = 662.7569 Temp = 307.1011 +PotEng = -3985.9525 E_bond = 0.1397 E_angle = 0.3403 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.4996 +E_coul = 27047.2927 E_long = -31789.2248 Press = -8.6939 +Volume = 11043.0829 +---------------- Step 355000 ----- CPU = 3789.0913 (sec) ---------------- +TotEng = -3276.0473 KinEng = 659.8020 Temp = 305.7319 +PotEng = -3935.8493 E_bond = 0.1867 E_angle = 0.3942 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.1620 +E_coul = 27101.1308 E_long = -31786.7229 Press = 479.9948 +Volume = 10860.6611 +---------------- Step 360000 ----- CPU = 3843.5311 (sec) ---------------- +TotEng = -3290.7023 KinEng = 663.3814 Temp = 307.3905 +PotEng = -3954.0837 E_bond = 0.0763 E_angle = 0.3135 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 816.6279 +E_coul = 27016.4943 E_long = -31787.5957 Press = 1399.5060 +Volume = 10985.7386 +---------------- Step 365000 ----- CPU = 3897.3475 (sec) ---------------- +TotEng = -3241.4656 KinEng = 686.5173 Temp = 318.1109 +PotEng = -3927.9829 E_bond = 0.1802 E_angle = 0.3219 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.8176 +E_coul = 27153.0295 E_long = -31788.3322 Press = -644.2319 +Volume = 11097.5925 +---------------- Step 370000 ----- CPU = 3951.8425 (sec) ---------------- +TotEng = -3254.2912 KinEng = 630.5727 Temp = 292.1879 +PotEng = -3884.8638 E_bond = 0.0466 E_angle = 0.6075 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.7478 +E_coul = 27195.6811 E_long = -31787.9469 Press = -289.4529 +Volume = 11149.5090 +---------------- Step 375000 ----- CPU = 4008.6895 (sec) ---------------- +TotEng = -3296.8246 KinEng = 659.7649 Temp = 305.7147 +PotEng = -3956.5894 E_bond = 0.1175 E_angle = 0.6184 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.2071 +E_coul = 27132.6634 E_long = -31789.1958 Press = -794.8669 +Volume = 11064.1021 +---------------- Step 380000 ----- CPU = 4056.6962 (sec) ---------------- +TotEng = -3255.0555 KinEng = 677.7971 Temp = 314.0703 +PotEng = -3932.8527 E_bond = 0.0899 E_angle = 0.6129 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 692.7793 +E_coul = 27160.2968 E_long = -31786.6317 Press = -990.0404 +Volume = 11232.6263 +---------------- Step 385000 ----- CPU = 4106.3262 (sec) ---------------- +TotEng = -3221.8689 KinEng = 659.7206 Temp = 305.6942 +PotEng = -3881.5895 E_bond = 0.2317 E_angle = 0.5782 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.1283 +E_coul = 27174.0917 E_long = -31787.6195 Press = 325.1675 +Volume = 10997.1503 +---------------- Step 390000 ----- CPU = 4155.9928 (sec) ---------------- +TotEng = -3298.5237 KinEng = 644.4345 Temp = 298.6111 +PotEng = -3942.9582 E_bond = 0.1280 E_angle = 0.6100 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.7041 +E_coul = 27068.3467 E_long = -31787.7470 Press = 977.0982 +Volume = 10832.5666 +---------------- Step 395000 ----- CPU = 4205.7741 (sec) ---------------- +TotEng = -3340.2831 KinEng = 597.4066 Temp = 276.8198 +PotEng = -3937.6897 E_bond = 0.0515 E_angle = 0.6825 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.0541 +E_coul = 27072.2096 E_long = -31784.6873 Press = 624.5334 +Volume = 10981.3987 adapt lambda = 0.2 q1 = -0.048 q2 = 0.012 ----------------- Step 400000 ----- CPU = 2191.2959 (sec) ---------------- -TotEng = -3246.1250 KinEng = 682.1667 Temp = 316.0950 -PotEng = -3928.2917 E_bond = 0.2894 E_angle = 0.3549 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.2351 -E_coul = 27060.3829 E_long = -31739.5540 Press = 311.1713 -Volume = 10882.8690 ----------------- Step 405000 ----- CPU = 2217.3101 (sec) ---------------- -TotEng = -3255.6859 KinEng = 651.3060 Temp = 301.7951 -PotEng = -3906.9919 E_bond = 0.1652 E_angle = 0.3982 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.4023 -E_coul = 27050.8639 E_long = -31739.8215 Press = 958.5765 -Volume = 11039.6630 ----------------- Step 410000 ----- CPU = 2244.0237 (sec) ---------------- -TotEng = -3333.4300 KinEng = 625.7145 Temp = 289.9368 -PotEng = -3959.1445 E_bond = 0.1042 E_angle = 0.2586 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.2227 -E_coul = 27076.7567 E_long = -31740.4868 Press = -531.7564 -Volume = 10773.4398 ----------------- Step 415000 ----- CPU = 2269.8853 (sec) ---------------- -TotEng = -3337.8094 KinEng = 643.4172 Temp = 298.1397 -PotEng = -3981.2267 E_bond = 0.1246 E_angle = 0.3721 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.6386 -E_coul = 27063.9476 E_long = -31742.3095 Press = -1122.7095 -Volume = 10947.8136 ----------------- Step 420000 ----- CPU = 2295.9183 (sec) ---------------- -TotEng = -3298.8651 KinEng = 644.2710 Temp = 298.5353 -PotEng = -3943.1361 E_bond = 0.2269 E_angle = 0.2278 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.7575 -E_coul = 27091.8826 E_long = -31741.2309 Press = -359.5946 -Volume = 10775.3738 ----------------- Step 425000 ----- CPU = 2324.3818 (sec) ---------------- -TotEng = -3310.7214 KinEng = 647.3880 Temp = 299.9796 -PotEng = -3958.1094 E_bond = 0.1677 E_angle = 0.2602 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.4366 -E_coul = 27020.6692 E_long = -31740.6431 Press = 105.4930 -Volume = 11047.6084 ----------------- Step 430000 ----- CPU = 2351.8194 (sec) ---------------- -TotEng = -3241.6630 KinEng = 704.5363 Temp = 326.4604 -PotEng = -3946.1993 E_bond = 0.1414 E_angle = 0.2102 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 811.3649 -E_coul = 26983.1837 E_long = -31741.0997 Press = 1637.3387 -Volume = 10800.2837 ----------------- Step 435000 ----- CPU = 2378.9488 (sec) ---------------- -TotEng = -3285.1563 KinEng = 657.9236 Temp = 304.8615 -PotEng = -3943.0799 E_bond = 0.2125 E_angle = 0.4217 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.3600 -E_coul = 27025.2515 E_long = -31740.3256 Press = 577.8952 -Volume = 11098.7038 ----------------- Step 440000 ----- CPU = 2406.9335 (sec) ---------------- -TotEng = -3275.9913 KinEng = 679.4551 Temp = 314.8386 -PotEng = -3955.4464 E_bond = 0.0930 E_angle = 0.2239 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.1163 -E_coul = 27056.7793 E_long = -31741.6589 Press = 149.4224 -Volume = 10861.7130 ----------------- Step 445000 ----- CPU = 2434.2375 (sec) ---------------- -TotEng = -3256.1227 KinEng = 678.4560 Temp = 314.3756 -PotEng = -3934.5787 E_bond = 0.2014 E_angle = 0.2712 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.6289 -E_coul = 27077.1505 E_long = -31741.8306 Press = -205.1733 -Volume = 11052.3050 ----------------- Step 450000 ----- CPU = 2461.9852 (sec) ---------------- -TotEng = -3316.2516 KinEng = 669.9983 Temp = 310.4565 -PotEng = -3986.2499 E_bond = 0.1355 E_angle = 0.3383 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 819.6083 -E_coul = 26935.5900 E_long = -31741.9220 Press = 836.9027 -Volume = 11220.3642 ----------------- Step 455000 ----- CPU = 2489.5171 (sec) ---------------- -TotEng = -3275.4053 KinEng = 652.4070 Temp = 302.3053 -PotEng = -3927.8123 E_bond = 0.0731 E_angle = 0.2444 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.8453 -E_coul = 27076.3145 E_long = -31739.2897 Press = -279.5371 -Volume = 11147.9552 ----------------- Step 460000 ----- CPU = 2517.6559 (sec) ---------------- -TotEng = -3254.0011 KinEng = 652.2493 Temp = 302.2322 -PotEng = -3906.2504 E_bond = 0.1548 E_angle = 0.2420 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.1096 -E_coul = 27117.5314 E_long = -31743.2883 Press = 233.5202 -Volume = 10753.5280 ----------------- Step 465000 ----- CPU = 2545.5587 (sec) ---------------- -TotEng = -3333.8684 KinEng = 624.0063 Temp = 289.1453 -PotEng = -3957.8747 E_bond = 0.2285 E_angle = 0.2550 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.4699 -E_coul = 26998.6818 E_long = -31739.5099 Press = 359.1056 -Volume = 11095.6582 ----------------- Step 470000 ----- CPU = 2572.7026 (sec) ---------------- -TotEng = -3282.2662 KinEng = 652.9442 Temp = 302.5542 -PotEng = -3935.2104 E_bond = 0.0489 E_angle = 0.2830 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.8804 -E_coul = 27055.1197 E_long = -31740.5425 Press = -66.0841 -Volume = 11088.5194 ----------------- Step 475000 ----- CPU = 2600.1579 (sec) ---------------- -TotEng = -3343.5231 KinEng = 625.3249 Temp = 289.7563 -PotEng = -3968.8480 E_bond = 0.2169 E_angle = 0.2911 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.1363 -E_coul = 26999.9287 E_long = -31744.4211 Press = 22.6295 -Volume = 11207.3212 ----------------- Step 480000 ----- CPU = 2627.5454 (sec) ---------------- -TotEng = -3305.3895 KinEng = 634.2649 Temp = 293.8988 -PotEng = -3939.6544 E_bond = 0.0955 E_angle = 0.2574 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.4612 -E_coul = 27086.7731 E_long = -31739.2416 Press = -704.7357 -Volume = 11033.8691 ----------------- Step 485000 ----- CPU = 2655.1161 (sec) ---------------- -TotEng = -3337.4157 KinEng = 614.3891 Temp = 284.6890 -PotEng = -3951.8048 E_bond = 0.1262 E_angle = 0.3185 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.7951 -E_coul = 27061.1080 E_long = -31742.1526 Press = -281.0841 -Volume = 10937.7972 ----------------- Step 490000 ----- CPU = 2682.5950 (sec) ---------------- -TotEng = -3276.3264 KinEng = 653.6708 Temp = 302.8909 -PotEng = -3929.9972 E_bond = 0.1814 E_angle = 0.2409 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.3011 -E_coul = 27097.3704 E_long = -31743.0911 Press = 8.9357 -Volume = 10696.6893 ----------------- Step 495000 ----- CPU = 2710.7163 (sec) ---------------- -TotEng = -3303.2274 KinEng = 630.9277 Temp = 292.3525 -PotEng = -3934.1551 E_bond = 0.0088 E_angle = 0.3092 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.4176 -E_coul = 27014.5896 E_long = -31738.4803 Press = 1432.1546 -Volume = 10624.1053 +---------------- Step 400000 ----- CPU = 4254.6085 (sec) ---------------- +TotEng = -3296.9830 KinEng = 665.3424 Temp = 308.2991 +PotEng = -3962.3253 E_bond = 0.2341 E_angle = 0.4343 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.2040 +E_coul = 27122.0009 E_long = -31790.1986 Press = -665.9940 +Volume = 10940.1162 +---------------- Step 405000 ----- CPU = 4301.5402 (sec) ---------------- +TotEng = -3253.4218 KinEng = 661.8410 Temp = 306.6767 +PotEng = -3915.2628 E_bond = 0.0695 E_angle = 0.4386 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.1180 +E_coul = 27131.8839 E_long = -31789.7727 Press = 292.5868 +Volume = 10961.3148 +---------------- Step 410000 ----- CPU = 4343.4216 (sec) ---------------- +TotEng = -3298.0908 KinEng = 660.7111 Temp = 306.1531 +PotEng = -3958.8019 E_bond = 0.2378 E_angle = 0.4911 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.5852 +E_coul = 27119.0882 E_long = -31787.2041 Press = -565.9698 +Volume = 10773.6700 +---------------- Step 415000 ----- CPU = 4371.1045 (sec) ---------------- +TotEng = -3282.4061 KinEng = 665.8579 Temp = 308.5380 +PotEng = -3948.2641 E_bond = 0.0114 E_angle = 0.4592 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.2853 +E_coul = 27072.4717 E_long = -31786.4917 Press = -153.2014 +Volume = 11370.5265 +---------------- Step 420000 ----- CPU = 4405.1215 (sec) ---------------- +TotEng = -3314.9210 KinEng = 677.4947 Temp = 313.9302 +PotEng = -3992.4157 E_bond = 0.2474 E_angle = 0.2272 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.7738 +E_coul = 27067.5115 E_long = -31790.1756 Press = -20.6441 +Volume = 10683.4107 +---------------- Step 425000 ----- CPU = 4437.3495 (sec) ---------------- +TotEng = -3278.6716 KinEng = 660.0801 Temp = 305.8608 +PotEng = -3938.7518 E_bond = 0.0456 E_angle = 0.3832 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.5633 +E_coul = 27098.5936 E_long = -31786.3374 Press = 253.1489 +Volume = 10989.8579 +---------------- Step 430000 ----- CPU = 4468.4708 (sec) ---------------- +TotEng = -3305.9437 KinEng = 640.9832 Temp = 297.0118 +PotEng = -3946.9269 E_bond = 0.0968 E_angle = 0.5961 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.4373 +E_coul = 27101.9471 E_long = -31788.0041 Press = 433.1454 +Volume = 10660.7686 +---------------- Step 435000 ----- CPU = 4499.8834 (sec) ---------------- +TotEng = -3296.0345 KinEng = 682.1294 Temp = 316.0777 +PotEng = -3978.1639 E_bond = 0.3959 E_angle = 0.3180 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.2633 +E_coul = 27045.1001 E_long = -31789.2411 Press = 146.9556 +Volume = 10932.6231 +---------------- Step 440000 ----- CPU = 4533.1073 (sec) ---------------- +TotEng = -3315.2119 KinEng = 652.2729 Temp = 302.2431 +PotEng = -3967.4848 E_bond = 0.3564 E_angle = 0.4763 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.9869 +E_coul = 27054.9008 E_long = -31788.2052 Press = 475.8307 +Volume = 10907.7228 +---------------- Step 445000 ----- CPU = 4577.7894 (sec) ---------------- +TotEng = -3323.1163 KinEng = 655.9606 Temp = 303.9519 +PotEng = -3979.0769 E_bond = 0.1928 E_angle = 0.2673 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.1177 +E_coul = 27035.8472 E_long = -31786.5019 Press = 199.2080 +Volume = 10972.8342 +---------------- Step 450000 ----- CPU = 4611.8543 (sec) ---------------- +TotEng = -3368.5341 KinEng = 601.2874 Temp = 278.6180 +PotEng = -3969.8215 E_bond = 0.3054 E_angle = 0.4968 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.7067 +E_coul = 27094.8589 E_long = -31789.1894 Press = -476.6624 +Volume = 10952.8004 +---------------- Step 455000 ----- CPU = 4651.4380 (sec) ---------------- +TotEng = -3291.5793 KinEng = 645.6214 Temp = 299.1611 +PotEng = -3937.2007 E_bond = 0.0925 E_angle = 0.8376 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 667.3617 +E_coul = 27183.5003 E_long = -31788.9928 Press = -1492.8469 +Volume = 11051.9266 +---------------- Step 460000 ----- CPU = 4706.1290 (sec) ---------------- +TotEng = -3269.8092 KinEng = 643.4471 Temp = 298.1535 +PotEng = -3913.2563 E_bond = 0.3548 E_angle = 0.5455 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.4526 +E_coul = 27144.8144 E_long = -31787.4235 Press = -341.3280 +Volume = 11067.6702 +---------------- Step 465000 ----- CPU = 4760.0060 (sec) ---------------- +TotEng = -3255.9737 KinEng = 672.9661 Temp = 311.8318 +PotEng = -3928.9398 E_bond = 0.1997 E_angle = 0.2730 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.0213 +E_coul = 27151.6517 E_long = -31788.0855 Press = -669.5414 +Volume = 11261.1317 +---------------- Step 470000 ----- CPU = 4814.2255 (sec) ---------------- +TotEng = -3295.7977 KinEng = 656.4657 Temp = 304.1860 +PotEng = -3952.2634 E_bond = 0.0506 E_angle = 0.5101 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.6337 +E_coul = 27119.8219 E_long = -31789.2797 Press = -581.5068 +Volume = 11129.9789 +---------------- Step 475000 ----- CPU = 4870.2358 (sec) ---------------- +TotEng = -3276.7759 KinEng = 652.9361 Temp = 302.5504 +PotEng = -3929.7120 E_bond = 0.2374 E_angle = 0.2581 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.8641 +E_coul = 27120.9754 E_long = -31789.0470 Press = 161.8489 +Volume = 10917.1704 +---------------- Step 480000 ----- CPU = 4926.1438 (sec) ---------------- +TotEng = -3341.1039 KinEng = 648.2053 Temp = 300.3584 +PotEng = -3989.3092 E_bond = 0.2581 E_angle = 0.4865 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.2015 +E_coul = 27064.4831 E_long = -31788.7384 Press = -460.3663 +Volume = 10951.6333 +---------------- Step 485000 ----- CPU = 4981.4663 (sec) ---------------- +TotEng = -3265.3064 KinEng = 658.3362 Temp = 305.0527 +PotEng = -3923.6427 E_bond = 0.4541 E_angle = 0.4484 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.1866 +E_coul = 27148.0798 E_long = -31788.8116 Press = -325.8539 +Volume = 10931.2128 +---------------- Step 490000 ----- CPU = 5037.3610 (sec) ---------------- +TotEng = -3249.4651 KinEng = 649.2455 Temp = 300.8403 +PotEng = -3898.7106 E_bond = 0.1746 E_angle = 0.5621 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.6277 +E_coul = 27179.0126 E_long = -31788.0876 Press = -335.0034 +Volume = 10974.6130 +---------------- Step 495000 ----- CPU = 5093.8565 (sec) ---------------- +TotEng = -3232.2491 KinEng = 669.6467 Temp = 310.2936 +PotEng = -3901.8958 E_bond = 0.1063 E_angle = 0.5417 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 684.1483 +E_coul = 27198.5979 E_long = -31785.2901 Press = -621.8620 +Volume = 10868.1135 adapt lambda = 0.25 q1 = -0.06 q2 = 0.015 ----------------- Step 500000 ----- CPU = 2738.4637 (sec) ---------------- -TotEng = -3302.3359 KinEng = 609.8652 Temp = 282.5927 -PotEng = -3912.2011 E_bond = 0.0834 E_angle = 0.3288 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.9077 -E_coul = 27097.6372 E_long = -31741.1582 Press = 185.0150 -Volume = 10840.8965 ----------------- Step 505000 ----- CPU = 2764.6093 (sec) ---------------- -TotEng = -3326.5196 KinEng = 643.4213 Temp = 298.1416 -PotEng = -3969.9409 E_bond = 0.2049 E_angle = 0.3368 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.2512 -E_coul = 27011.6575 E_long = -31740.3912 Press = 80.7566 -Volume = 10914.4811 ----------------- Step 510000 ----- CPU = 2790.7864 (sec) ---------------- -TotEng = -3354.9712 KinEng = 639.5902 Temp = 296.3664 -PotEng = -3994.5614 E_bond = 0.0503 E_angle = 0.4010 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.6296 -E_coul = 26968.4079 E_long = -31740.0503 Press = 435.6683 -Volume = 10808.9745 ----------------- Step 515000 ----- CPU = 2816.8553 (sec) ---------------- -TotEng = -3263.8527 KinEng = 649.2647 Temp = 300.8492 -PotEng = -3913.1174 E_bond = 0.0633 E_angle = 0.2439 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.8767 -E_coul = 27047.3888 E_long = -31739.6902 Press = 1071.9563 -Volume = 10914.7399 ----------------- Step 520000 ----- CPU = 2843.2386 (sec) ---------------- -TotEng = -3281.3676 KinEng = 672.9184 Temp = 311.8096 -PotEng = -3954.2860 E_bond = 0.1588 E_angle = 0.3336 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.3171 -E_coul = 27058.4381 E_long = -31739.5335 Press = -214.7297 -Volume = 11024.5882 ----------------- Step 525000 ----- CPU = 2870.9277 (sec) ---------------- -TotEng = -3287.2352 KinEng = 644.9934 Temp = 298.8700 -PotEng = -3932.2286 E_bond = 0.1283 E_angle = 0.3941 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.0770 -E_coul = 27105.8617 E_long = -31738.6898 Press = -579.9692 -Volume = 10889.7399 ----------------- Step 530000 ----- CPU = 2898.5573 (sec) ---------------- -TotEng = -3270.9396 KinEng = 666.6610 Temp = 308.9102 -PotEng = -3937.6006 E_bond = 0.2370 E_angle = 0.2332 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.1296 -E_coul = 27037.3319 E_long = -31740.5323 Press = 495.5979 -Volume = 10892.2231 ----------------- Step 535000 ----- CPU = 2927.1317 (sec) ---------------- -TotEng = -3315.5879 KinEng = 656.1728 Temp = 304.0503 -PotEng = -3971.7607 E_bond = 0.1777 E_angle = 0.4401 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.0986 -E_coul = 27045.5709 E_long = -31739.0480 Press = -802.2437 -Volume = 11052.0047 ----------------- Step 540000 ----- CPU = 2955.6263 (sec) ---------------- -TotEng = -3285.2735 KinEng = 654.6985 Temp = 303.3671 -PotEng = -3939.9720 E_bond = 0.0363 E_angle = 0.6274 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.2023 -E_coul = 27112.0685 E_long = -31740.9065 Press = -1042.6971 -Volume = 10902.6024 ----------------- Step 545000 ----- CPU = 2983.1584 (sec) ---------------- -TotEng = -3226.8514 KinEng = 662.4631 Temp = 306.9650 -PotEng = -3889.3145 E_bond = 0.1335 E_angle = 0.7144 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.0018 -E_coul = 27126.5782 E_long = -31738.7425 Press = -11.3808 -Volume = 11088.2367 ----------------- Step 550000 ----- CPU = 3010.5992 (sec) ---------------- -TotEng = -3318.9163 KinEng = 613.4377 Temp = 284.2481 -PotEng = -3932.3540 E_bond = 0.1241 E_angle = 0.6778 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.2214 -E_coul = 27061.0445 E_long = -31739.4217 Press = -516.8423 -Volume = 11330.3045 ----------------- Step 555000 ----- CPU = 3038.2964 (sec) ---------------- -TotEng = -3268.6288 KinEng = 664.6707 Temp = 307.9879 -PotEng = -3933.2995 E_bond = 0.2800 E_angle = 0.5748 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.4703 -E_coul = 27047.9630 E_long = -31741.5877 Press = 416.2797 -Volume = 11023.0175 ----------------- Step 560000 ----- CPU = 3066.2183 (sec) ---------------- -TotEng = -3322.1510 KinEng = 649.2623 Temp = 300.8481 -PotEng = -3971.4133 E_bond = 0.1055 E_angle = 0.5719 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.8851 -E_coul = 27011.9532 E_long = -31741.9291 Press = 696.5729 -Volume = 10674.5410 ----------------- Step 565000 ----- CPU = 3093.7509 (sec) ---------------- -TotEng = -3260.4692 KinEng = 669.7718 Temp = 310.3516 -PotEng = -3930.2410 E_bond = 0.2476 E_angle = 0.4893 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.4816 -E_coul = 27074.4565 E_long = -31739.9160 Press = -342.8962 -Volume = 11160.7384 ----------------- Step 570000 ----- CPU = 3121.4719 (sec) ---------------- -TotEng = -3328.0966 KinEng = 639.1945 Temp = 296.1830 -PotEng = -3967.2911 E_bond = 0.1370 E_angle = 0.4432 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.2929 -E_coul = 27012.8753 E_long = -31739.0395 Press = -118.8868 -Volume = 11152.7056 ----------------- Step 575000 ----- CPU = 3148.8808 (sec) ---------------- -TotEng = -3276.7382 KinEng = 632.8817 Temp = 293.2579 -PotEng = -3909.6199 E_bond = 0.2013 E_angle = 0.3199 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.9597 -E_coul = 27070.6658 E_long = -31742.7666 Press = 383.8920 -Volume = 11162.5240 ----------------- Step 580000 ----- CPU = 3176.3430 (sec) ---------------- -TotEng = -3298.3062 KinEng = 639.3281 Temp = 296.2449 -PotEng = -3937.6343 E_bond = 0.0149 E_angle = 0.5053 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.5029 -E_coul = 27061.6851 E_long = -31739.3426 Press = 119.3006 -Volume = 10786.3082 ----------------- Step 585000 ----- CPU = 3203.8312 (sec) ---------------- -TotEng = -3294.9602 KinEng = 657.8008 Temp = 304.8046 -PotEng = -3952.7610 E_bond = 0.2194 E_angle = 0.5621 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 808.3759 -E_coul = 26979.9607 E_long = -31741.8790 Press = 1078.1189 -Volume = 11071.4995 ----------------- Step 590000 ----- CPU = 3232.5519 (sec) ---------------- -TotEng = -3248.3663 KinEng = 670.6099 Temp = 310.7399 -PotEng = -3918.9762 E_bond = 0.1866 E_angle = 0.3838 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.3495 -E_coul = 27051.1548 E_long = -31740.0510 Press = 608.4704 -Volume = 11055.4618 ----------------- Step 595000 ----- CPU = 3259.8525 (sec) ---------------- -TotEng = -3312.2211 KinEng = 638.5778 Temp = 295.8973 -PotEng = -3950.7989 E_bond = 0.1505 E_angle = 0.4945 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.8674 -E_coul = 27026.6521 E_long = -31740.9634 Press = 424.9132 -Volume = 10887.2204 +---------------- Step 500000 ----- CPU = 5148.5490 (sec) ---------------- +TotEng = -3258.0151 KinEng = 659.2074 Temp = 305.4564 +PotEng = -3917.2226 E_bond = 0.0489 E_angle = 0.8376 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.2829 +E_coul = 27078.4512 E_long = -31785.8432 Press = 879.3199 +Volume = 11211.3347 +---------------- Step 505000 ----- CPU = 5201.3080 (sec) ---------------- +TotEng = -3243.6661 KinEng = 688.8208 Temp = 319.1783 +PotEng = -3932.4869 E_bond = 0.2222 E_angle = 0.6308 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.7960 +E_coul = 27083.0248 E_long = -31784.1606 Press = 664.4057 +Volume = 10875.6405 +---------------- Step 510000 ----- CPU = 5254.9652 (sec) ---------------- +TotEng = -3310.8630 KinEng = 658.2725 Temp = 305.0232 +PotEng = -3969.1355 E_bond = 0.2153 E_angle = 0.5812 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.4383 +E_coul = 27055.9149 E_long = -31788.2851 Press = 598.3659 +Volume = 10735.8478 +---------------- Step 515000 ----- CPU = 5306.2604 (sec) ---------------- +TotEng = -3265.1798 KinEng = 648.7202 Temp = 300.5969 +PotEng = -3913.9000 E_bond = 0.1701 E_angle = 0.4915 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.4662 +E_coul = 27122.0460 E_long = -31784.0737 Press = 422.8894 +Volume = 11012.2632 +---------------- Step 520000 ----- CPU = 5357.2143 (sec) ---------------- +TotEng = -3233.6766 KinEng = 644.5090 Temp = 298.6456 +PotEng = -3878.1856 E_bond = 0.1668 E_angle = 0.4534 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.7847 +E_coul = 27177.5231 E_long = -31787.1136 Press = 325.5350 +Volume = 10920.4856 +---------------- Step 525000 ----- CPU = 5412.3206 (sec) ---------------- +TotEng = -3334.4227 KinEng = 636.5251 Temp = 294.9461 +PotEng = -3970.9479 E_bond = 0.3991 E_angle = 0.4677 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 812.9540 +E_coul = 27005.3904 E_long = -31790.1591 Press = 1523.7847 +Volume = 10656.3105 +---------------- Step 530000 ----- CPU = 5466.9147 (sec) ---------------- +TotEng = -3316.9168 KinEng = 646.7610 Temp = 299.6891 +PotEng = -3963.6778 E_bond = 0.1018 E_angle = 0.5484 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.2333 +E_coul = 27133.7950 E_long = -31788.3564 Press = -1015.6194 +Volume = 10818.4326 +---------------- Step 535000 ----- CPU = 5521.2251 (sec) ---------------- +TotEng = -3302.8352 KinEng = 643.8918 Temp = 298.3596 +PotEng = -3946.7270 E_bond = 0.2817 E_angle = 0.5750 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.9677 +E_coul = 27069.5635 E_long = -31789.1148 Press = 739.9180 +Volume = 10827.4375 +---------------- Step 540000 ----- CPU = 5577.1609 (sec) ---------------- +TotEng = -3248.6453 KinEng = 659.9977 Temp = 305.8226 +PotEng = -3908.6431 E_bond = 0.2640 E_angle = 0.5055 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 668.3887 +E_coul = 27209.8037 E_long = -31787.6049 Press = -1537.7697 +Volume = 11164.0314 +---------------- Step 545000 ----- CPU = 5632.8852 (sec) ---------------- +TotEng = -3364.6911 KinEng = 631.3129 Temp = 292.5309 +PotEng = -3996.0040 E_bond = 0.1083 E_angle = 0.2234 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.4244 +E_coul = 26987.3424 E_long = -31789.1027 Press = 913.5384 +Volume = 10792.6130 +---------------- Step 550000 ----- CPU = 5687.0748 (sec) ---------------- +TotEng = -3293.6327 KinEng = 657.7901 Temp = 304.7996 +PotEng = -3951.4228 E_bond = 0.2471 E_angle = 0.3785 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.0406 +E_coul = 27063.7598 E_long = -31783.8488 Press = 190.1362 +Volume = 11161.4890 +---------------- Step 555000 ----- CPU = 5741.3759 (sec) ---------------- +TotEng = -3270.2332 KinEng = 656.0936 Temp = 304.0135 +PotEng = -3926.3267 E_bond = 0.2274 E_angle = 0.3602 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.7356 +E_coul = 27100.2933 E_long = -31788.9432 Press = 313.4968 +Volume = 11030.8429 +---------------- Step 560000 ----- CPU = 5796.7347 (sec) ---------------- +TotEng = -3364.9038 KinEng = 644.3982 Temp = 298.5942 +PotEng = -4009.3020 E_bond = 0.0572 E_angle = 0.8614 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 833.5185 +E_coul = 26944.2422 E_long = -31787.9814 Press = 1595.8722 +Volume = 10783.8895 +---------------- Step 565000 ----- CPU = 5850.1473 (sec) ---------------- +TotEng = -3323.4281 KinEng = 643.3838 Temp = 298.1242 +PotEng = -3966.8118 E_bond = 0.2102 E_angle = 0.7819 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 664.1705 +E_coul = 27158.6093 E_long = -31790.5838 Press = -1350.9015 +Volume = 10807.5147 +---------------- Step 570000 ----- CPU = 5904.1886 (sec) ---------------- +TotEng = -3371.2747 KinEng = 614.5109 Temp = 284.7454 +PotEng = -3985.7856 E_bond = 0.1716 E_angle = 0.7487 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.3389 +E_coul = 27028.7468 E_long = -31789.7916 Press = 766.8715 +Volume = 10713.5130 +---------------- Step 575000 ----- CPU = 5960.8527 (sec) ---------------- +TotEng = -3333.4509 KinEng = 648.2571 Temp = 300.3823 +PotEng = -3981.7080 E_bond = 0.1457 E_angle = 0.6219 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.0248 +E_coul = 26998.0795 E_long = -31785.5800 Press = 1360.1160 +Volume = 10645.9430 +---------------- Step 580000 ----- CPU = 6017.5290 (sec) ---------------- +TotEng = -3298.2488 KinEng = 658.1206 Temp = 304.9528 +PotEng = -3956.3695 E_bond = 0.2182 E_angle = 0.6839 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.7412 +E_coul = 27066.9171 E_long = -31787.9299 Press = 636.6410 +Volume = 10585.8390 +---------------- Step 585000 ----- CPU = 6073.6854 (sec) ---------------- +TotEng = -3307.3485 KinEng = 687.0069 Temp = 318.3378 +PotEng = -3994.3554 E_bond = 0.1118 E_angle = 0.8199 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.9771 +E_coul = 27037.9642 E_long = -31788.2285 Press = -129.2235 +Volume = 10966.2310 +---------------- Step 590000 ----- CPU = 6128.1315 (sec) ---------------- +TotEng = -3290.8429 KinEng = 638.3294 Temp = 295.7821 +PotEng = -3929.1722 E_bond = 0.2528 E_angle = 0.7350 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.7699 +E_coul = 27136.8783 E_long = -31787.8083 Press = -417.5810 +Volume = 11105.3980 +---------------- Step 595000 ----- CPU = 6173.5896 (sec) ---------------- +TotEng = -3253.7778 KinEng = 665.2627 Temp = 308.2622 +PotEng = -3919.0405 E_bond = 0.0951 E_angle = 0.8441 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.6244 +E_coul = 27134.3911 E_long = -31788.9952 Press = 550.6310 +Volume = 10814.2201 adapt lambda = 0.3 q1 = -0.072 q2 = 0.018 ----------------- Step 600000 ----- CPU = 3287.3168 (sec) ---------------- -TotEng = -3249.2395 KinEng = 671.9952 Temp = 311.3819 -PotEng = -3921.2347 E_bond = 0.2067 E_angle = 0.4756 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.3756 -E_coul = 27105.0127 E_long = -31741.3052 Press = -349.0570 -Volume = 11001.2197 ----------------- Step 605000 ----- CPU = 3313.3523 (sec) ---------------- -TotEng = -3280.2940 KinEng = 642.6364 Temp = 297.7779 -PotEng = -3922.9305 E_bond = 0.1436 E_angle = 0.4887 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.8387 -E_coul = 27077.4987 E_long = -31736.9001 Press = -24.7097 -Volume = 10910.2300 ----------------- Step 610000 ----- CPU = 3339.1703 (sec) ---------------- -TotEng = -3266.0644 KinEng = 656.4646 Temp = 304.1854 -PotEng = -3922.5290 E_bond = 0.2835 E_angle = 0.4045 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.4689 -E_coul = 27074.4154 E_long = -31737.1013 Press = 225.8581 -Volume = 10922.5989 ----------------- Step 615000 ----- CPU = 3365.2575 (sec) ---------------- -TotEng = -3340.4583 KinEng = 630.4675 Temp = 292.1392 -PotEng = -3970.9258 E_bond = 0.2939 E_angle = 0.4401 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.1185 -E_coul = 27004.0540 E_long = -31742.8323 Press = 314.6023 -Volume = 10792.2928 ----------------- Step 620000 ----- CPU = 3391.2371 (sec) ---------------- -TotEng = -3348.3308 KinEng = 637.5839 Temp = 295.4367 -PotEng = -3985.9147 E_bond = 0.1452 E_angle = 0.3740 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.1669 -E_coul = 27038.4069 E_long = -31743.0076 Press = -165.5137 -Volume = 10706.4732 ----------------- Step 625000 ----- CPU = 3418.5753 (sec) ---------------- -TotEng = -3247.7287 KinEng = 655.3651 Temp = 303.6760 -PotEng = -3903.0938 E_bond = 0.1469 E_angle = 0.2210 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.1698 -E_coul = 27079.8314 E_long = -31740.4630 Press = 580.8358 -Volume = 11034.1533 ----------------- Step 630000 ----- CPU = 3446.3443 (sec) ---------------- -TotEng = -3293.9487 KinEng = 672.4288 Temp = 311.5828 -PotEng = -3966.3775 E_bond = 0.4280 E_angle = 0.3646 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 684.1671 -E_coul = 27089.7904 E_long = -31741.1277 Press = -1091.5064 -Volume = 10809.5556 ----------------- Step 635000 ----- CPU = 3473.8446 (sec) ---------------- -TotEng = -3313.4898 KinEng = 645.0388 Temp = 298.8911 -PotEng = -3958.5286 E_bond = 0.1279 E_angle = 0.3813 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.3884 -E_coul = 27036.7635 E_long = -31741.1898 Press = 31.2861 -Volume = 10911.0525 ----------------- Step 640000 ----- CPU = 3501.7954 (sec) ---------------- -TotEng = -3278.1536 KinEng = 647.0402 Temp = 299.8185 -PotEng = -3925.1938 E_bond = 0.2117 E_angle = 0.4393 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.4737 -E_coul = 27061.7888 E_long = -31741.1073 Press = 343.7501 -Volume = 10932.8124 ----------------- Step 645000 ----- CPU = 3529.6970 (sec) ---------------- -TotEng = -3361.4993 KinEng = 644.3978 Temp = 298.5941 -PotEng = -4005.8971 E_bond = 0.0079 E_angle = 0.3598 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 806.6783 -E_coul = 26931.2880 E_long = -31744.2311 Press = 1053.4593 -Volume = 10865.1515 ----------------- Step 650000 ----- CPU = 3556.5496 (sec) ---------------- -TotEng = -3283.6188 KinEng = 674.7326 Temp = 312.6503 -PotEng = -3958.3514 E_bond = 0.2257 E_angle = 0.8053 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.8413 -E_coul = 27060.2325 E_long = -31741.4562 Press = -697.0970 -Volume = 11107.2993 ----------------- Step 655000 ----- CPU = 3583.7045 (sec) ---------------- -TotEng = -3316.5139 KinEng = 655.5287 Temp = 303.7518 -PotEng = -3972.0426 E_bond = 0.2129 E_angle = 0.6103 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.8925 -E_coul = 27040.9360 E_long = -31741.6943 Press = -492.0149 -Volume = 11043.6474 ----------------- Step 660000 ----- CPU = 3610.9797 (sec) ---------------- -TotEng = -3292.1566 KinEng = 659.9022 Temp = 305.7783 -PotEng = -3952.0588 E_bond = 0.1487 E_angle = 0.5750 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.5324 -E_coul = 27071.8792 E_long = -31740.1941 Press = -581.1211 -Volume = 11003.9299 ----------------- Step 665000 ----- CPU = 3638.0447 (sec) ---------------- -TotEng = -3315.9105 KinEng = 677.3543 Temp = 313.8651 -PotEng = -3993.2648 E_bond = 0.1038 E_angle = 0.5627 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.8832 -E_coul = 26972.6092 E_long = -31740.4236 Press = 444.7881 -Volume = 10902.4248 ----------------- Step 670000 ----- CPU = 3666.0792 (sec) ---------------- -TotEng = -3324.4325 KinEng = 639.6995 Temp = 296.4170 -PotEng = -3964.1320 E_bond = 0.2510 E_angle = 0.9557 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.6892 -E_coul = 27046.6516 E_long = -31741.6794 Press = -681.2624 -Volume = 11085.7159 ----------------- Step 675000 ----- CPU = 3693.4723 (sec) ---------------- -TotEng = -3357.6581 KinEng = 625.8320 Temp = 289.9913 -PotEng = -3983.4901 E_bond = 0.1613 E_angle = 0.2855 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.1425 -E_coul = 27005.8905 E_long = -31738.9698 Press = -577.6325 -Volume = 11165.3078 ----------------- Step 680000 ----- CPU = 3720.8925 (sec) ---------------- -TotEng = -3364.6152 KinEng = 631.6617 Temp = 292.6926 -PotEng = -3996.2770 E_bond = 0.0266 E_angle = 0.4878 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.7767 -E_coul = 26990.3070 E_long = -31738.8750 Press = -277.9289 -Volume = 11031.2721 ----------------- Step 685000 ----- CPU = 3747.9375 (sec) ---------------- -TotEng = -3348.5149 KinEng = 638.2363 Temp = 295.7390 -PotEng = -3986.7511 E_bond = 0.1018 E_angle = 0.9361 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.1333 -E_coul = 27028.8488 E_long = -31740.7711 Press = -871.2208 -Volume = 11008.6192 ----------------- Step 690000 ----- CPU = 3774.9756 (sec) ---------------- -TotEng = -3341.8731 KinEng = 614.7573 Temp = 284.8596 -PotEng = -3956.6304 E_bond = 0.1031 E_angle = 0.9169 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.6494 -E_coul = 27015.3300 E_long = -31739.6298 Press = 544.5061 -Volume = 10867.8735 ----------------- Step 695000 ----- CPU = 3802.2551 (sec) ---------------- -TotEng = -3279.0958 KinEng = 635.9007 Temp = 294.6568 -PotEng = -3914.9965 E_bond = 0.7932 E_angle = 0.4661 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.7954 -E_coul = 27116.9129 E_long = -31736.9642 Press = -693.2302 -Volume = 10950.1796 +---------------- Step 600000 ----- CPU = 6225.4779 (sec) ---------------- +TotEng = -3312.5902 KinEng = 642.6413 Temp = 297.7801 +PotEng = -3955.2315 E_bond = 0.1468 E_angle = 0.5512 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.3702 +E_coul = 27077.6059 E_long = -31789.9057 Press = 578.6087 +Volume = 10691.7811 +---------------- Step 605000 ----- CPU = 6277.8415 (sec) ---------------- +TotEng = -3256.2626 KinEng = 656.2006 Temp = 304.0631 +PotEng = -3912.4632 E_bond = 0.0802 E_angle = 0.7888 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.6261 +E_coul = 27130.8257 E_long = -31787.7840 Press = 464.3705 +Volume = 10870.1168 +---------------- Step 610000 ----- CPU = 6328.6458 (sec) ---------------- +TotEng = -3334.3628 KinEng = 638.7679 Temp = 295.9853 +PotEng = -3973.1307 E_bond = 0.1425 E_angle = 0.8561 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.7254 +E_coul = 27030.8811 E_long = -31787.7358 Press = 854.9399 +Volume = 10845.7149 +---------------- Step 615000 ----- CPU = 6379.6595 (sec) ---------------- +TotEng = -3336.3545 KinEng = 644.1975 Temp = 298.5012 +PotEng = -3980.5519 E_bond = 0.1820 E_angle = 1.3358 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.5984 +E_coul = 27018.0799 E_long = -31789.7481 Press = 573.4123 +Volume = 10914.7569 +---------------- Step 620000 ----- CPU = 6430.7773 (sec) ---------------- +TotEng = -3360.5037 KinEng = 633.2530 Temp = 293.4299 +PotEng = -3993.7567 E_bond = 0.1685 E_angle = 0.7203 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.1814 +E_coul = 27032.2732 E_long = -31791.1001 Press = 396.2593 +Volume = 10791.9488 +---------------- Step 625000 ----- CPU = 6478.8150 (sec) ---------------- +TotEng = -3255.7498 KinEng = 626.9309 Temp = 290.5004 +PotEng = -3882.6807 E_bond = 0.1258 E_angle = 0.8427 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.9868 +E_coul = 27170.9558 E_long = -31786.5919 Press = 316.0485 +Volume = 11087.7923 +---------------- Step 630000 ----- CPU = 6532.8531 (sec) ---------------- +TotEng = -3263.9094 KinEng = 639.6385 Temp = 296.3888 +PotEng = -3903.5479 E_bond = 0.1016 E_angle = 1.0630 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.3997 +E_coul = 27173.3170 E_long = -31784.4292 Press = -515.4023 +Volume = 10967.1216 +---------------- Step 635000 ----- CPU = 6587.6620 (sec) ---------------- +TotEng = -3282.1650 KinEng = 648.7653 Temp = 300.6178 +PotEng = -3930.9303 E_bond = 0.2893 E_angle = 0.6347 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.5872 +E_coul = 27103.6105 E_long = -31784.0520 Press = 118.8197 +Volume = 10985.7215 +---------------- Step 640000 ----- CPU = 6643.2129 (sec) ---------------- +TotEng = -3274.2724 KinEng = 652.9556 Temp = 302.5595 +PotEng = -3927.2280 E_bond = 0.1297 E_angle = 0.6619 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.7617 +E_coul = 27112.4668 E_long = -31789.2481 Press = 268.2855 +Volume = 10921.0010 +---------------- Step 645000 ----- CPU = 6700.0082 (sec) ---------------- +TotEng = -3230.0984 KinEng = 659.6551 Temp = 305.6638 +PotEng = -3889.7534 E_bond = 0.1908 E_angle = 0.7994 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.9092 +E_coul = 27190.2788 E_long = -31785.9317 Press = -516.7425 +Volume = 11086.1122 +---------------- Step 650000 ----- CPU = 6755.0820 (sec) ---------------- +TotEng = -3238.9919 KinEng = 662.2792 Temp = 306.8798 +PotEng = -3901.2711 E_bond = 0.0882 E_angle = 0.7278 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.0127 +E_coul = 27175.4144 E_long = -31785.5142 Press = -207.9395 +Volume = 10781.6145 +---------------- Step 655000 ----- CPU = 6811.8688 (sec) ---------------- +TotEng = -3274.9027 KinEng = 637.6661 Temp = 295.4748 +PotEng = -3912.5688 E_bond = 0.1644 E_angle = 0.5176 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.1404 +E_coul = 27120.0518 E_long = -31789.4430 Press = 831.4166 +Volume = 10846.3104 +---------------- Step 660000 ----- CPU = 6865.0838 (sec) ---------------- +TotEng = -3298.2850 KinEng = 641.7470 Temp = 297.3658 +PotEng = -3940.0320 E_bond = 0.1616 E_angle = 0.3926 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 818.9572 +E_coul = 27028.8222 E_long = -31788.3656 Press = 1806.7328 +Volume = 10783.4843 +---------------- Step 665000 ----- CPU = 6919.4863 (sec) ---------------- +TotEng = -3354.1884 KinEng = 649.3721 Temp = 300.8990 +PotEng = -4003.5605 E_bond = 0.0815 E_angle = 0.7585 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.7359 +E_coul = 26985.6009 E_long = -31786.7372 Press = 776.4425 +Volume = 10926.9134 +---------------- Step 670000 ----- CPU = 6973.9407 (sec) ---------------- +TotEng = -3296.1787 KinEng = 640.7396 Temp = 296.8990 +PotEng = -3936.9183 E_bond = 0.1113 E_angle = 1.2198 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.1708 +E_coul = 27145.7941 E_long = -31789.2143 Press = -525.2590 +Volume = 10960.0221 +---------------- Step 675000 ----- CPU = 7029.7296 (sec) ---------------- +TotEng = -3285.7964 KinEng = 651.7352 Temp = 301.9940 +PotEng = -3937.5316 E_bond = 0.5046 E_angle = 0.7384 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.2954 +E_coul = 27133.4894 E_long = -31787.5594 Press = -173.9906 +Volume = 10971.2016 +---------------- Step 680000 ----- CPU = 7082.0222 (sec) ---------------- +TotEng = -3308.1470 KinEng = 660.0604 Temp = 305.8516 +PotEng = -3968.2075 E_bond = 0.0630 E_angle = 0.3163 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 829.6179 +E_coul = 26988.5720 E_long = -31786.7767 Press = 1713.0772 +Volume = 10878.7019 +---------------- Step 685000 ----- CPU = 7131.8990 (sec) ---------------- +TotEng = -3294.9893 KinEng = 666.4552 Temp = 308.8148 +PotEng = -3961.4446 E_bond = 0.1258 E_angle = 0.7508 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.9787 +E_coul = 27058.5718 E_long = -31787.8716 Press = 217.4679 +Volume = 10945.3597 +---------------- Step 690000 ----- CPU = 7180.3103 (sec) ---------------- +TotEng = -3366.2558 KinEng = 595.3470 Temp = 275.8655 +PotEng = -3961.6029 E_bond = 0.2823 E_angle = 0.6159 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.9870 +E_coul = 27026.9054 E_long = -31787.3934 Press = 954.9495 +Volume = 10823.8955 +---------------- Step 695000 ----- CPU = 7231.1570 (sec) ---------------- +TotEng = -3387.7535 KinEng = 649.7924 Temp = 301.0938 +PotEng = -4037.5459 E_bond = 0.6124 E_angle = 0.3745 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.0854 +E_coul = 26971.5725 E_long = -31791.1906 Press = -188.5178 +Volume = 11004.7668 adapt lambda = 0.35 q1 = -0.084 q2 = 0.021 ----------------- Step 700000 ----- CPU = 3830.1864 (sec) ---------------- -TotEng = -3254.6256 KinEng = 668.2978 Temp = 309.6686 -PotEng = -3922.9234 E_bond = 0.2345 E_angle = 1.0135 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.2890 -E_coul = 27103.8971 E_long = -31741.3575 Press = -632.9749 -Volume = 11184.8590 ----------------- Step 705000 ----- CPU = 3855.8245 (sec) ---------------- -TotEng = -3282.0044 KinEng = 658.5982 Temp = 305.1741 -PotEng = -3940.6026 E_bond = 0.0569 E_angle = 0.7481 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.6578 -E_coul = 27078.7929 E_long = -31741.8582 Press = -182.7841 -Volume = 10963.4892 ----------------- Step 710000 ----- CPU = 3881.7079 (sec) ---------------- -TotEng = -3325.2731 KinEng = 649.1653 Temp = 300.8032 -PotEng = -3974.4384 E_bond = 0.1374 E_angle = 0.5284 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.0459 -E_coul = 27055.8553 E_long = -31741.0054 Press = -1359.1013 -Volume = 11371.8438 ----------------- Step 715000 ----- CPU = 3906.9490 (sec) ---------------- -TotEng = -3288.5217 KinEng = 636.9549 Temp = 295.1452 -PotEng = -3925.4766 E_bond = 0.4335 E_angle = 0.6991 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.0278 -E_coul = 27073.0037 E_long = -31740.6406 Press = 167.9968 -Volume = 11065.7749 ----------------- Step 720000 ----- CPU = 3932.7376 (sec) ---------------- -TotEng = -3273.8844 KinEng = 620.5368 Temp = 287.5376 -PotEng = -3894.4213 E_bond = 0.1645 E_angle = 0.6186 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.7891 -E_coul = 27155.5548 E_long = -31742.5483 Press = -390.2490 -Volume = 10948.7648 ----------------- Step 725000 ----- CPU = 3960.0565 (sec) ---------------- -TotEng = -3343.0241 KinEng = 643.6327 Temp = 298.2395 -PotEng = -3986.6568 E_bond = 0.2494 E_angle = 0.4745 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.8214 -E_coul = 26982.9197 E_long = -31738.1219 Press = 118.8831 -Volume = 10957.1827 ----------------- Step 730000 ----- CPU = 3987.2911 (sec) ---------------- -TotEng = -3321.4400 KinEng = 648.6319 Temp = 300.5560 -PotEng = -3970.0719 E_bond = 0.2101 E_angle = 0.4767 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.4587 -E_coul = 27070.3008 E_long = -31741.5183 Press = -781.4056 -Volume = 10914.1696 ----------------- Step 735000 ----- CPU = 4014.3780 (sec) ---------------- -TotEng = -3305.5514 KinEng = 651.5832 Temp = 301.9236 -PotEng = -3957.1346 E_bond = 0.1128 E_angle = 0.8400 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.7278 -E_coul = 26995.7407 E_long = -31741.5558 Press = 734.3209 -Volume = 11021.6955 ----------------- Step 740000 ----- CPU = 4041.8924 (sec) ---------------- -TotEng = -3294.0792 KinEng = 634.8265 Temp = 294.1590 -PotEng = -3928.9058 E_bond = 0.1203 E_angle = 0.4170 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.4648 -E_coul = 27100.3080 E_long = -31739.2158 Press = -682.8374 -Volume = 11124.4109 ----------------- Step 745000 ----- CPU = 4069.1224 (sec) ---------------- -TotEng = -3345.7181 KinEng = 631.9611 Temp = 292.8313 -PotEng = -3977.6793 E_bond = 0.2582 E_angle = 0.4183 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.6989 -E_coul = 27046.1988 E_long = -31743.2535 Press = -935.5322 -Volume = 11103.3861 ----------------- Step 750000 ----- CPU = 4096.2230 (sec) ---------------- -TotEng = -3300.0624 KinEng = 645.9597 Temp = 299.3178 -PotEng = -3946.0220 E_bond = 0.1103 E_angle = 0.9901 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 650.0242 -E_coul = 27142.2460 E_long = -31739.3926 Press = -1742.4544 -Volume = 10934.3898 ----------------- Step 755000 ----- CPU = 4124.3451 (sec) ---------------- -TotEng = -3282.6041 KinEng = 642.1315 Temp = 297.5439 -PotEng = -3924.7356 E_bond = 0.2027 E_angle = 0.7823 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 816.0244 -E_coul = 26999.1814 E_long = -31740.9263 Press = 1258.3790 -Volume = 11235.3073 ----------------- Step 760000 ----- CPU = 4151.9063 (sec) ---------------- -TotEng = -3232.3453 KinEng = 649.2725 Temp = 300.8529 -PotEng = -3881.6178 E_bond = 0.5102 E_angle = 0.6134 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.3421 -E_coul = 27108.9748 E_long = -31736.0583 Press = 217.5993 -Volume = 11197.9486 ----------------- Step 765000 ----- CPU = 4179.3738 (sec) ---------------- -TotEng = -3307.8064 KinEng = 651.3492 Temp = 301.8152 -PotEng = -3959.1557 E_bond = 0.0214 E_angle = 0.4790 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.0834 -E_coul = 27000.5927 E_long = -31739.3322 Press = 751.2315 -Volume = 10962.6179 ----------------- Step 770000 ----- CPU = 4206.5106 (sec) ---------------- -TotEng = -3309.4154 KinEng = 645.4747 Temp = 299.0931 -PotEng = -3954.8901 E_bond = 0.1936 E_angle = 1.1504 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.0530 -E_coul = 27047.8759 E_long = -31741.1630 Press = 96.7682 -Volume = 10890.9232 ----------------- Step 775000 ----- CPU = 4233.4993 (sec) ---------------- -TotEng = -3252.9124 KinEng = 663.9265 Temp = 307.6431 -PotEng = -3916.8389 E_bond = 0.4822 E_angle = 0.3450 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.4230 -E_coul = 27089.7668 E_long = -31740.8558 Press = 110.9046 -Volume = 10967.6785 ----------------- Step 780000 ----- CPU = 4260.8471 (sec) ---------------- -TotEng = -3338.2424 KinEng = 652.4462 Temp = 302.3234 -PotEng = -3990.6886 E_bond = 0.2195 E_angle = 0.7588 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.7758 -E_coul = 26955.3918 E_long = -31739.8345 Press = 222.3525 -Volume = 11152.0733 ----------------- Step 785000 ----- CPU = 4288.3972 (sec) ---------------- -TotEng = -3400.7786 KinEng = 653.0691 Temp = 302.6121 -PotEng = -4053.8478 E_bond = 0.0774 E_angle = 0.3908 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.8152 -E_coul = 26896.1508 E_long = -31740.2820 Press = 220.9963 -Volume = 10926.1927 ----------------- Step 790000 ----- CPU = 4316.3272 (sec) ---------------- -TotEng = -3317.6838 KinEng = 655.6294 Temp = 303.7985 -PotEng = -3973.3132 E_bond = 0.1476 E_angle = 0.4725 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.3983 -E_coul = 27031.2945 E_long = -31741.6261 Press = -335.7418 -Volume = 10901.0166 ----------------- Step 795000 ----- CPU = 4344.2810 (sec) ---------------- -TotEng = -3363.3917 KinEng = 632.6070 Temp = 293.1306 -PotEng = -3995.9987 E_bond = 0.0893 E_angle = 0.8776 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.5159 -E_coul = 27017.7316 E_long = -31742.2131 Press = -406.5953 -Volume = 10765.5417 +---------------- Step 700000 ----- CPU = 7285.6866 (sec) ---------------- +TotEng = -3217.0031 KinEng = 679.2256 Temp = 314.7322 +PotEng = -3896.2288 E_bond = 0.1493 E_angle = 1.3250 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.2405 +E_coul = 27132.7499 E_long = -31788.6935 Press = 912.2805 +Volume = 10846.6258 +---------------- Step 705000 ----- CPU = 7336.1168 (sec) ---------------- +TotEng = -3294.0433 KinEng = 677.6658 Temp = 314.0095 +PotEng = -3971.7091 E_bond = 0.1268 E_angle = 0.3780 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.5086 +E_coul = 27083.7339 E_long = -31788.4563 Press = -243.7789 +Volume = 10906.5036 +---------------- Step 710000 ----- CPU = 7387.1806 (sec) ---------------- +TotEng = -3304.9648 KinEng = 633.7775 Temp = 293.6730 +PotEng = -3938.7424 E_bond = 0.2731 E_angle = 0.7729 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.2525 +E_coul = 27131.1767 E_long = -31788.2176 Press = -496.9016 +Volume = 11094.7687 +---------------- Step 715000 ----- CPU = 7436.4941 (sec) ---------------- +TotEng = -3297.2758 KinEng = 636.0344 Temp = 294.7187 +PotEng = -3933.3102 E_bond = 0.3507 E_angle = 0.4682 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.7741 +E_coul = 27082.0674 E_long = -31788.9706 Press = 909.3768 +Volume = 10717.7334 +---------------- Step 720000 ----- CPU = 7487.3830 (sec) ---------------- +TotEng = -3358.4279 KinEng = 634.5487 Temp = 294.0303 +PotEng = -3992.9767 E_bond = 0.1228 E_angle = 0.6535 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.6249 +E_coul = 27033.2363 E_long = -31788.6142 Press = -203.7061 +Volume = 11062.9813 +---------------- Step 725000 ----- CPU = 7542.5698 (sec) ---------------- +TotEng = -3273.7622 KinEng = 648.0850 Temp = 300.3026 +PotEng = -3921.8473 E_bond = 0.0643 E_angle = 1.0307 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 830.8892 +E_coul = 27032.3411 E_long = -31786.1726 Press = 1973.2144 +Volume = 10860.9264 +---------------- Step 730000 ----- CPU = 7598.0843 (sec) ---------------- +TotEng = -3341.8103 KinEng = 637.5900 Temp = 295.4396 +PotEng = -3979.4003 E_bond = 0.1386 E_angle = 0.9444 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.7774 +E_coul = 27028.7653 E_long = -31791.0260 Press = 256.4915 +Volume = 11163.4479 +---------------- Step 735000 ----- CPU = 7653.4410 (sec) ---------------- +TotEng = -3289.0544 KinEng = 647.7259 Temp = 300.1362 +PotEng = -3936.7804 E_bond = 0.3410 E_angle = 0.7877 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.1750 +E_coul = 27143.7249 E_long = -31788.8090 Press = -875.2039 +Volume = 11212.8630 +---------------- Step 740000 ----- CPU = 7707.1645 (sec) ---------------- +TotEng = -3358.1822 KinEng = 644.4884 Temp = 298.6360 +PotEng = -4002.6706 E_bond = 0.2206 E_angle = 0.3686 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.7510 +E_coul = 27019.5482 E_long = -31789.5590 Press = -296.8295 +Volume = 11087.4974 +---------------- Step 745000 ----- CPU = 7762.2139 (sec) ---------------- +TotEng = -3322.8226 KinEng = 640.4921 Temp = 296.7843 +PotEng = -3963.3148 E_bond = 0.5264 E_angle = 0.6981 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.9409 +E_coul = 27108.3969 E_long = -31790.8771 Press = -873.1344 +Volume = 11036.6057 +---------------- Step 750000 ----- CPU = 7818.1961 (sec) ---------------- +TotEng = -3261.5080 KinEng = 656.8743 Temp = 304.3753 +PotEng = -3918.3823 E_bond = 0.1153 E_angle = 1.5260 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.9149 +E_coul = 27126.5088 E_long = -31786.4472 Press = 279.7475 +Volume = 11018.0680 +---------------- Step 755000 ----- CPU = 7873.4101 (sec) ---------------- +TotEng = -3358.9061 KinEng = 612.3912 Temp = 283.7632 +PotEng = -3971.2973 E_bond = 0.1262 E_angle = 1.0987 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 673.8608 +E_coul = 27141.5018 E_long = -31787.8849 Press = -1651.4391 +Volume = 11149.7921 +---------------- Step 760000 ----- CPU = 7928.4830 (sec) ---------------- +TotEng = -3322.4022 KinEng = 626.7835 Temp = 290.4321 +PotEng = -3949.1857 E_bond = 0.5796 E_angle = 0.8296 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.0486 +E_coul = 27072.9916 E_long = -31788.6352 Press = 416.4106 +Volume = 10915.9107 +---------------- Step 765000 ----- CPU = 7980.2724 (sec) ---------------- +TotEng = -3312.1873 KinEng = 661.6537 Temp = 306.5899 +PotEng = -3973.8410 E_bond = 0.2456 E_angle = 0.3815 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.7960 +E_coul = 27055.0157 E_long = -31788.2798 Press = 368.4283 +Volume = 10859.9959 +---------------- Step 770000 ----- CPU = 8032.1824 (sec) ---------------- +TotEng = -3340.0380 KinEng = 631.4028 Temp = 292.5726 +PotEng = -3971.4409 E_bond = 0.1195 E_angle = 0.7137 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.5057 +E_coul = 27041.6851 E_long = -31786.4649 Press = 85.3901 +Volume = 11129.1839 +---------------- Step 775000 ----- CPU = 8087.4428 (sec) ---------------- +TotEng = -3297.4967 KinEng = 651.8676 Temp = 302.0554 +PotEng = -3949.3643 E_bond = 0.1697 E_angle = 0.6461 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.2546 +E_coul = 27044.5097 E_long = -31782.9444 Press = 874.4362 +Volume = 11071.9584 +---------------- Step 780000 ----- CPU = 8142.6960 (sec) ---------------- +TotEng = -3258.9155 KinEng = 658.9523 Temp = 305.3382 +PotEng = -3917.8677 E_bond = 0.5309 E_angle = 0.5200 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.0800 +E_coul = 27148.9348 E_long = -31785.9335 Press = -513.2991 +Volume = 11125.6528 +---------------- Step 785000 ----- CPU = 8197.1595 (sec) ---------------- +TotEng = -3282.6124 KinEng = 661.2103 Temp = 306.3845 +PotEng = -3943.8227 E_bond = 0.3054 E_angle = 0.6742 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 661.9576 +E_coul = 27180.7269 E_long = -31787.4869 Press = -1814.9670 +Volume = 11195.7901 +---------------- Step 790000 ----- CPU = 8251.2161 (sec) ---------------- +TotEng = -3306.8918 KinEng = 659.1126 Temp = 305.4125 +PotEng = -3966.0044 E_bond = 0.3251 E_angle = 0.5274 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.2890 +E_coul = 27052.5946 E_long = -31785.7406 Press = 725.9066 +Volume = 10798.9775 +---------------- Step 795000 ----- CPU = 8306.7999 (sec) ---------------- +TotEng = -3384.9481 KinEng = 611.3216 Temp = 283.2676 +PotEng = -3996.2697 E_bond = 0.1681 E_angle = 0.2993 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.2936 +E_coul = 27083.0548 E_long = -31787.0856 Press = -864.2662 +Volume = 10780.9654 adapt lambda = 0.4 q1 = -0.096 q2 = 0.024 ----------------- Step 800000 ----- CPU = 4372.3968 (sec) ---------------- -TotEng = -3295.8997 KinEng = 628.3422 Temp = 291.1544 -PotEng = -3924.2419 E_bond = 0.2015 E_angle = 0.6714 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.9875 -E_coul = 27069.5538 E_long = -31740.6562 Press = 692.4784 -Volume = 10823.4229 ----------------- Step 805000 ----- CPU = 4398.1121 (sec) ---------------- -TotEng = -3323.2636 KinEng = 664.7886 Temp = 308.0426 -PotEng = -3988.0523 E_bond = 0.1334 E_angle = 0.5692 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.6991 -E_coul = 27015.5363 E_long = -31739.9904 Press = -481.7047 -Volume = 11026.3337 ----------------- Step 810000 ----- CPU = 4424.1523 (sec) ---------------- -TotEng = -3278.6951 KinEng = 667.7359 Temp = 309.4082 -PotEng = -3946.4309 E_bond = 0.1805 E_angle = 0.5254 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 810.5715 -E_coul = 26983.9181 E_long = -31741.6264 Press = 1299.2931 -Volume = 11001.6509 ----------------- Step 815000 ----- CPU = 4449.8599 (sec) ---------------- -TotEng = -3257.9003 KinEng = 671.1292 Temp = 310.9806 -PotEng = -3929.0295 E_bond = 0.1000 E_angle = 0.3849 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.8073 -E_coul = 27092.2983 E_long = -31741.6200 Press = 178.2868 -Volume = 10701.7803 ----------------- Step 820000 ----- CPU = 4475.9524 (sec) ---------------- -TotEng = -3305.8631 KinEng = 638.1402 Temp = 295.6945 -PotEng = -3944.0033 E_bond = 0.1338 E_angle = 0.4717 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.9360 -E_coul = 27063.9776 E_long = -31739.5224 Press = 47.8557 -Volume = 10719.1907 ----------------- Step 825000 ----- CPU = 4503.7288 (sec) ---------------- -TotEng = -3357.1547 KinEng = 611.6910 Temp = 283.4388 -PotEng = -3968.8457 E_bond = 0.0944 E_angle = 0.5477 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.1870 -E_coul = 27018.1409 E_long = -31738.8157 Press = -395.8383 -Volume = 11284.4425 ----------------- Step 830000 ----- CPU = 4531.2395 (sec) ---------------- -TotEng = -3266.4824 KinEng = 658.6785 Temp = 305.2113 -PotEng = -3925.1609 E_bond = 0.0743 E_angle = 0.7380 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.9597 -E_coul = 27041.7963 E_long = -31740.7291 Press = 883.0743 -Volume = 10984.3709 ----------------- Step 835000 ----- CPU = 4558.3840 (sec) ---------------- -TotEng = -3308.1382 KinEng = 665.3740 Temp = 308.3138 -PotEng = -3973.5121 E_bond = 0.1360 E_angle = 0.7309 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.0534 -E_coul = 27006.2482 E_long = -31739.6807 Press = 196.5362 -Volume = 10947.9992 ----------------- Step 840000 ----- CPU = 4586.1602 (sec) ---------------- -TotEng = -3283.5004 KinEng = 650.9144 Temp = 301.6137 -PotEng = -3934.4148 E_bond = 0.2081 E_angle = 0.7955 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.7854 -E_coul = 27087.5249 E_long = -31741.7287 Press = -477.6416 -Volume = 11120.0367 ----------------- Step 845000 ----- CPU = 4613.8839 (sec) ---------------- -TotEng = -3312.8693 KinEng = 630.2295 Temp = 292.0289 -PotEng = -3943.0988 E_bond = 0.1760 E_angle = 0.6557 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.4113 -E_coul = 27000.1627 E_long = -31741.5044 Press = 1105.7072 -Volume = 10927.7684 ----------------- Step 850000 ----- CPU = 4641.3158 (sec) ---------------- -TotEng = -3271.1785 KinEng = 640.5996 Temp = 296.8341 -PotEng = -3911.7782 E_bond = 0.0409 E_angle = 0.8462 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.3966 -E_coul = 27094.4270 E_long = -31741.4889 Press = 333.7361 -Volume = 10875.3324 ----------------- Step 855000 ----- CPU = 4668.5741 (sec) ---------------- -TotEng = -3316.5090 KinEng = 631.4310 Temp = 292.5857 -PotEng = -3947.9401 E_bond = 0.1682 E_angle = 0.4684 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.0201 -E_coul = 27054.4357 E_long = -31742.0325 Press = -8.6594 -Volume = 10890.9295 ----------------- Step 860000 ----- CPU = 4696.6638 (sec) ---------------- -TotEng = -3295.4211 KinEng = 633.6496 Temp = 293.6137 -PotEng = -3929.0707 E_bond = 0.1376 E_angle = 0.6826 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.4032 -E_coul = 27051.2774 E_long = -31740.5715 Press = 531.8652 -Volume = 10927.1754 ----------------- Step 865000 ----- CPU = 4724.5700 (sec) ---------------- -TotEng = -3293.9264 KinEng = 621.8492 Temp = 288.1458 -PotEng = -3915.7756 E_bond = 0.1743 E_angle = 0.3565 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.8294 -E_coul = 27054.5980 E_long = -31740.7337 Press = 1082.5481 -Volume = 10850.0861 ----------------- Step 870000 ----- CPU = 4752.0010 (sec) ---------------- -TotEng = -3307.6216 KinEng = 636.2562 Temp = 294.8215 -PotEng = -3943.8778 E_bond = 0.1517 E_angle = 1.3250 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.4389 -E_coul = 27028.4181 E_long = -31738.2115 Press = 808.6917 -Volume = 10691.0926 ----------------- Step 875000 ----- CPU = 4779.2213 (sec) ---------------- -TotEng = -3296.9563 KinEng = 664.9581 Temp = 308.1211 -PotEng = -3961.9144 E_bond = 0.2867 E_angle = 1.2224 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.1514 -E_coul = 27049.8516 E_long = -31742.4266 Press = -307.4028 -Volume = 10970.6108 ----------------- Step 880000 ----- CPU = 4806.6593 (sec) ---------------- -TotEng = -3279.5100 KinEng = 645.1112 Temp = 298.9246 -PotEng = -3924.6212 E_bond = 0.2457 E_angle = 0.5266 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.3849 -E_coul = 27087.3690 E_long = -31738.1474 Press = 383.9678 -Volume = 10797.1570 ----------------- Step 885000 ----- CPU = 4833.8301 (sec) ---------------- -TotEng = -3319.1889 KinEng = 663.9759 Temp = 307.6660 -PotEng = -3983.1649 E_bond = 0.2428 E_angle = 0.7806 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.9397 -E_coul = 27026.0305 E_long = -31741.1585 Press = -95.8475 -Volume = 10727.7151 ----------------- Step 890000 ----- CPU = 4861.2376 (sec) ---------------- -TotEng = -3285.5032 KinEng = 650.8237 Temp = 301.5717 -PotEng = -3936.3270 E_bond = 0.6665 E_angle = 0.5438 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.3567 -E_coul = 27089.5427 E_long = -31740.4366 Press = -396.3907 -Volume = 11032.7314 ----------------- Step 895000 ----- CPU = 4888.9300 (sec) ---------------- -TotEng = -3344.7326 KinEng = 628.9205 Temp = 291.4223 -PotEng = -3973.6530 E_bond = 0.2088 E_angle = 1.1147 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.7918 -E_coul = 27008.0984 E_long = -31742.8668 Press = 33.9701 -Volume = 10969.9957 +---------------- Step 800000 ----- CPU = 8362.2872 (sec) ---------------- +TotEng = -3277.3901 KinEng = 662.0178 Temp = 306.7586 +PotEng = -3939.4079 E_bond = 0.2345 E_angle = 0.6891 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.9246 +E_coul = 27074.2265 E_long = -31789.4825 Press = 675.9480 +Volume = 10952.0507 +---------------- Step 805000 ----- CPU = 8413.1298 (sec) ---------------- +TotEng = -3319.4741 KinEng = 654.0524 Temp = 303.0677 +PotEng = -3973.5265 E_bond = 0.4642 E_angle = 0.5009 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.5197 +E_coul = 27009.1691 E_long = -31789.1803 Press = 1232.1617 +Volume = 10910.8688 +---------------- Step 810000 ----- CPU = 8463.2591 (sec) ---------------- +TotEng = -3276.7631 KinEng = 655.7413 Temp = 303.8503 +PotEng = -3932.5044 E_bond = 0.3204 E_angle = 0.6235 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.0267 +E_coul = 27099.4852 E_long = -31789.9603 Press = 691.8649 +Volume = 10914.0041 +---------------- Step 815000 ----- CPU = 8515.0149 (sec) ---------------- +TotEng = -3307.4804 KinEng = 649.5808 Temp = 300.9957 +PotEng = -3957.0612 E_bond = 0.2799 E_angle = 1.1854 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.6243 +E_coul = 27117.4942 E_long = -31788.6450 Press = -494.3504 +Volume = 10868.0888 +---------------- Step 820000 ----- CPU = 8564.8640 (sec) ---------------- +TotEng = -3340.4419 KinEng = 621.1159 Temp = 287.8060 +PotEng = -3961.5578 E_bond = 0.4558 E_angle = 0.5496 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.4666 +E_coul = 27080.8048 E_long = -31787.8347 Press = 187.3428 +Volume = 10855.6817 +---------------- Step 825000 ----- CPU = 8619.7119 (sec) ---------------- +TotEng = -3339.9061 KinEng = 609.3683 Temp = 282.3625 +PotEng = -3949.2744 E_bond = 0.3393 E_angle = 1.1833 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.2929 +E_coul = 27102.2996 E_long = -31786.3895 Press = -399.6884 +Volume = 11007.9623 +---------------- Step 830000 ----- CPU = 8675.3100 (sec) ---------------- +TotEng = -3278.1011 KinEng = 651.4432 Temp = 301.8587 +PotEng = -3929.5442 E_bond = 0.1625 E_angle = 0.6956 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.7619 +E_coul = 27075.5275 E_long = -31787.6917 Press = 1181.6833 +Volume = 10802.5414 +---------------- Step 835000 ----- CPU = 8729.2244 (sec) ---------------- +TotEng = -3296.6351 KinEng = 644.4004 Temp = 298.5953 +PotEng = -3941.0355 E_bond = 0.0947 E_angle = 1.4128 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.1812 +E_coul = 27144.0837 E_long = -31788.8079 Press = -406.6592 +Volume = 10743.9067 +---------------- Step 840000 ----- CPU = 8785.1868 (sec) ---------------- +TotEng = -3269.0157 KinEng = 657.7252 Temp = 304.7696 +PotEng = -3926.7410 E_bond = 0.0691 E_angle = 1.6957 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.0671 +E_coul = 27119.1369 E_long = -31789.7097 Press = 79.3467 +Volume = 10974.6819 +---------------- Step 845000 ----- CPU = 8840.4076 (sec) ---------------- +TotEng = -3291.8646 KinEng = 662.4229 Temp = 306.9464 +PotEng = -3954.2875 E_bond = 0.2699 E_angle = 0.9750 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.1744 +E_coul = 27095.2758 E_long = -31786.9826 Press = -241.3484 +Volume = 11124.4622 +---------------- Step 850000 ----- CPU = 8894.6695 (sec) ---------------- +TotEng = -3335.2613 KinEng = 645.4212 Temp = 299.0683 +PotEng = -3980.6825 E_bond = 0.4345 E_angle = 1.4760 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.0980 +E_coul = 27106.5366 E_long = -31789.2277 Press = -1074.2234 +Volume = 11003.7961 +---------------- Step 855000 ----- CPU = 8948.5818 (sec) ---------------- +TotEng = -3268.5906 KinEng = 656.9753 Temp = 304.4221 +PotEng = -3925.5660 E_bond = 0.3079 E_angle = 1.9022 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.3951 +E_coul = 27148.6283 E_long = -31787.7994 Press = -731.3476 +Volume = 11168.0224 +---------------- Step 860000 ----- CPU = 9003.3674 (sec) ---------------- +TotEng = -3294.4197 KinEng = 659.2255 Temp = 305.4648 +PotEng = -3953.6452 E_bond = 0.0903 E_angle = 1.9625 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.3977 +E_coul = 27096.3623 E_long = -31787.4580 Press = -296.8278 +Volume = 11042.7100 +---------------- Step 865000 ----- CPU = 9058.3577 (sec) ---------------- +TotEng = -3260.6872 KinEng = 674.0183 Temp = 312.3193 +PotEng = -3934.7055 E_bond = 0.2464 E_angle = 1.7157 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.7474 +E_coul = 27069.4711 E_long = -31788.8861 Press = 1225.3801 +Volume = 10869.7333 +---------------- Step 870000 ----- CPU = 9112.9153 (sec) ---------------- +TotEng = -3340.2901 KinEng = 627.5866 Temp = 290.8043 +PotEng = -3967.8768 E_bond = 0.2520 E_angle = 1.2245 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.9125 +E_coul = 27102.7777 E_long = -31791.0435 Press = -458.0254 +Volume = 10894.7827 +---------------- Step 875000 ----- CPU = 9167.5788 (sec) ---------------- +TotEng = -3392.6303 KinEng = 641.8330 Temp = 297.4056 +PotEng = -4034.4634 E_bond = 0.1902 E_angle = 1.1827 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.2482 +E_coul = 27037.7537 E_long = -31790.8381 Press = -1017.9522 +Volume = 10890.8156 +---------------- Step 880000 ----- CPU = 9222.7633 (sec) ---------------- +TotEng = -3361.7052 KinEng = 640.6567 Temp = 296.8606 +PotEng = -4002.3619 E_bond = 0.1608 E_angle = 2.1361 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.5838 +E_coul = 27006.5917 E_long = -31788.8343 Press = 229.3726 +Volume = 11009.0870 +---------------- Step 885000 ----- CPU = 9277.3558 (sec) ---------------- +TotEng = -3275.8331 KinEng = 641.2676 Temp = 297.1436 +PotEng = -3917.1007 E_bond = 0.2790 E_angle = 1.6801 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.2622 +E_coul = 27076.8539 E_long = -31786.1759 Press = 1138.8214 +Volume = 11123.6040 +---------------- Step 890000 ----- CPU = 9332.7859 (sec) ---------------- +TotEng = -3356.3729 KinEng = 639.8434 Temp = 296.4837 +PotEng = -3996.2162 E_bond = 0.2238 E_angle = 0.6979 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.9020 +E_coul = 27055.2476 E_long = -31788.2875 Press = -307.9895 +Volume = 10905.8936 +---------------- Step 895000 ----- CPU = 9388.2937 (sec) ---------------- +TotEng = -3333.3759 KinEng = 602.8133 Temp = 279.3251 +PotEng = -3936.1892 E_bond = 0.2143 E_angle = 1.3661 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.3233 +E_coul = 27126.9024 E_long = -31788.9953 Press = -442.9180 +Volume = 11044.0725 adapt lambda = 0.45 q1 = -0.108 q2 = 0.027 ----------------- Step 900000 ----- CPU = 4915.9201 (sec) ---------------- -TotEng = -3239.2897 KinEng = 668.0708 Temp = 309.5634 -PotEng = -3907.3606 E_bond = 0.1237 E_angle = 0.6573 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.4911 -E_coul = 27111.6303 E_long = -31741.2630 Press = 171.2113 -Volume = 10895.9177 ----------------- Step 905000 ----- CPU = 4942.1501 (sec) ---------------- -TotEng = -3285.9489 KinEng = 635.2759 Temp = 294.3673 -PotEng = -3921.2248 E_bond = 0.1935 E_angle = 0.3038 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.6785 -E_coul = 27090.5921 E_long = -31737.9927 Press = 196.3705 -Volume = 10865.4015 ----------------- Step 910000 ----- CPU = 4967.6860 (sec) ---------------- -TotEng = -3413.9167 KinEng = 606.6748 Temp = 281.1144 -PotEng = -4020.5915 E_bond = 0.1297 E_angle = 0.6005 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.6670 -E_coul = 26969.4055 E_long = -31742.3943 Press = -350.3137 -Volume = 10861.7809 ----------------- Step 915000 ----- CPU = 4993.3710 (sec) ---------------- -TotEng = -3305.7611 KinEng = 642.5704 Temp = 297.7473 -PotEng = -3948.3315 E_bond = 0.3183 E_angle = 0.9017 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.2629 -E_coul = 27049.1642 E_long = -31737.9786 Press = -489.6423 -Volume = 11145.0273 ----------------- Step 920000 ----- CPU = 5019.1275 (sec) ---------------- -TotEng = -3298.5966 KinEng = 637.5812 Temp = 295.4355 -PotEng = -3936.1778 E_bond = 0.1706 E_angle = 0.4777 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.3827 -E_coul = 27070.9875 E_long = -31741.1962 Press = -301.2865 -Volume = 11101.2768 ----------------- Step 925000 ----- CPU = 5046.1197 (sec) ---------------- -TotEng = -3235.2536 KinEng = 647.0490 Temp = 299.8226 -PotEng = -3882.3026 E_bond = 0.1986 E_angle = 1.0956 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.4168 -E_coul = 27148.3627 E_long = -31738.3762 Press = -311.6288 -Volume = 11040.8434 ----------------- Step 930000 ----- CPU = 5073.2169 (sec) ---------------- -TotEng = -3291.3319 KinEng = 641.6262 Temp = 297.3098 -PotEng = -3932.9581 E_bond = 0.0712 E_angle = 0.3829 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.2128 -E_coul = 27079.4993 E_long = -31741.1242 Press = -171.1573 -Volume = 10926.5265 ----------------- Step 935000 ----- CPU = 5100.0561 (sec) ---------------- -TotEng = -3295.9781 KinEng = 664.3391 Temp = 307.8343 -PotEng = -3960.3173 E_bond = 0.0133 E_angle = 0.6813 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.4537 -E_coul = 27068.4021 E_long = -31739.8677 Press = -618.5958 -Volume = 10933.5197 ----------------- Step 940000 ----- CPU = 5127.3601 (sec) ---------------- -TotEng = -3284.0760 KinEng = 653.2453 Temp = 302.6937 -PotEng = -3937.3213 E_bond = 0.1231 E_angle = 0.9628 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.8460 -E_coul = 27076.1785 E_long = -31742.4316 Press = 207.6213 -Volume = 10891.9283 ----------------- Step 945000 ----- CPU = 5154.8483 (sec) ---------------- -TotEng = -3310.6328 KinEng = 639.6526 Temp = 296.3953 -PotEng = -3950.2853 E_bond = 0.0353 E_angle = 0.8966 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.0576 -E_coul = 27082.1106 E_long = -31740.3855 Press = -582.2579 -Volume = 10951.1062 ----------------- Step 950000 ----- CPU = 5181.9654 (sec) ---------------- -TotEng = -3248.0258 KinEng = 668.7532 Temp = 309.8796 -PotEng = -3916.7790 E_bond = 0.0333 E_angle = 0.8993 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.1528 -E_coul = 27101.5220 E_long = -31741.3864 Press = -72.5509 -Volume = 10882.6641 ----------------- Step 955000 ----- CPU = 5209.5639 (sec) ---------------- -TotEng = -3299.7540 KinEng = 641.9087 Temp = 297.4407 -PotEng = -3941.6628 E_bond = 0.1245 E_angle = 0.5428 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.8527 -E_coul = 27025.6005 E_long = -31738.7832 Press = 153.5332 -Volume = 11170.4132 ----------------- Step 960000 ----- CPU = 5236.4088 (sec) ---------------- -TotEng = -3273.7369 KinEng = 673.6504 Temp = 312.1488 -PotEng = -3947.3873 E_bond = 0.1322 E_angle = 1.1261 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.7961 -E_coul = 27033.6236 E_long = -31744.0653 Press = 101.1181 -Volume = 11116.1673 ----------------- Step 965000 ----- CPU = 5263.5652 (sec) ---------------- -TotEng = -3278.4573 KinEng = 665.3392 Temp = 308.2977 -PotEng = -3943.7965 E_bond = 0.1774 E_angle = 0.4223 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.1441 -E_coul = 27089.7817 E_long = -31742.3221 Press = -346.5965 -Volume = 10830.5274 ----------------- Step 970000 ----- CPU = 5290.7919 (sec) ---------------- -TotEng = -3273.3544 KinEng = 653.4200 Temp = 302.7747 -PotEng = -3926.7743 E_bond = 0.4536 E_angle = 0.3847 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.6165 -E_coul = 27046.8323 E_long = -31739.0614 Press = 430.5572 -Volume = 11094.3368 ----------------- Step 975000 ----- CPU = 5318.7925 (sec) ---------------- -TotEng = -3315.6810 KinEng = 644.4296 Temp = 298.6088 -PotEng = -3960.1107 E_bond = 0.1266 E_angle = 0.8017 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.9678 -E_coul = 27086.4523 E_long = -31739.4590 Press = -1078.8788 -Volume = 11209.0116 ----------------- Step 980000 ----- CPU = 5345.8541 (sec) ---------------- -TotEng = -3255.4620 KinEng = 659.8633 Temp = 305.7603 -PotEng = -3915.3253 E_bond = 0.1699 E_angle = 0.5964 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.8763 -E_coul = 27047.9943 E_long = -31735.9620 Press = 812.8172 -Volume = 11000.6526 ----------------- Step 985000 ----- CPU = 5373.3981 (sec) ---------------- -TotEng = -3312.4679 KinEng = 632.7695 Temp = 293.2059 -PotEng = -3945.2374 E_bond = 0.1912 E_angle = 0.4814 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.2822 -E_coul = 27056.4255 E_long = -31741.6178 Press = -31.5720 -Volume = 11023.7375 ----------------- Step 990000 ----- CPU = 5400.4995 (sec) ---------------- -TotEng = -3298.8541 KinEng = 650.3788 Temp = 301.3655 -PotEng = -3949.2328 E_bond = 0.1777 E_angle = 0.6989 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.7216 -E_coul = 27059.9555 E_long = -31741.7866 Press = -32.8818 -Volume = 10833.4547 ----------------- Step 995000 ----- CPU = 5428.0063 (sec) ---------------- -TotEng = -3351.0410 KinEng = 604.9959 Temp = 280.3364 -PotEng = -3956.0369 E_bond = 0.0583 E_angle = 0.8934 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 816.8203 -E_coul = 26966.5003 E_long = -31740.3092 Press = 1080.0433 -Volume = 10978.3113 +---------------- Step 900000 ----- CPU = 9442.0420 (sec) ---------------- +TotEng = -3304.8370 KinEng = 650.3896 Temp = 301.3705 +PotEng = -3955.2266 E_bond = 0.5269 E_angle = 3.2417 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.5702 +E_coul = 27054.8159 E_long = -31790.3812 Press = 434.9728 +Volume = 11111.8723 +---------------- Step 905000 ----- CPU = 9492.8912 (sec) ---------------- +TotEng = -3411.7343 KinEng = 635.6877 Temp = 294.5581 +PotEng = -4047.4220 E_bond = 0.1228 E_angle = 1.2947 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.7690 +E_coul = 26966.7438 E_long = -31787.3524 Press = 55.7056 +Volume = 10726.5858 +---------------- Step 910000 ----- CPU = 9542.6243 (sec) ---------------- +TotEng = -3335.1031 KinEng = 628.9080 Temp = 291.4166 +PotEng = -3964.0111 E_bond = 0.3926 E_angle = 1.6721 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.8069 +E_coul = 27083.7568 E_long = -31788.6395 Press = -139.6697 +Volume = 10850.9236 +---------------- Step 915000 ----- CPU = 9593.9925 (sec) ---------------- +TotEng = -3243.4798 KinEng = 660.0597 Temp = 305.8513 +PotEng = -3903.5395 E_bond = 0.0318 E_angle = 0.4872 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.0558 +E_coul = 27183.0081 E_long = -31790.1224 Press = -462.8289 +Volume = 11133.4669 +---------------- Step 920000 ----- CPU = 9645.3740 (sec) ---------------- +TotEng = -3313.9021 KinEng = 647.5053 Temp = 300.0340 +PotEng = -3961.4074 E_bond = 1.3036 E_angle = 1.5327 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.6948 +E_coul = 27091.5779 E_long = -31786.5163 Press = 12.8854 +Volume = 10779.0194 +---------------- Step 925000 ----- CPU = 9699.5207 (sec) ---------------- +TotEng = -3303.0060 KinEng = 653.4905 Temp = 302.8074 +PotEng = -3956.4965 E_bond = 0.1566 E_angle = 1.0315 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.3152 +E_coul = 27054.4935 E_long = -31788.4934 Press = 508.5063 +Volume = 11172.2774 +---------------- Step 930000 ----- CPU = 9754.3837 (sec) ---------------- +TotEng = -3295.4003 KinEng = 639.1331 Temp = 296.1546 +PotEng = -3934.5334 E_bond = 0.2950 E_angle = 1.2139 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.1076 +E_coul = 27109.3092 E_long = -31789.4591 Press = 280.9056 +Volume = 10918.8729 +---------------- Step 935000 ----- CPU = 9809.6285 (sec) ---------------- +TotEng = -3265.4618 KinEng = 687.0924 Temp = 318.3775 +PotEng = -3952.5543 E_bond = 0.1803 E_angle = 1.4360 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.9597 +E_coul = 27115.0617 E_long = -31789.1919 Press = -614.9306 +Volume = 11046.7887 +---------------- Step 940000 ----- CPU = 9863.3801 (sec) ---------------- +TotEng = -3302.4704 KinEng = 664.2604 Temp = 307.7978 +PotEng = -3966.7308 E_bond = 0.2287 E_angle = 1.2835 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.3464 +E_coul = 27049.7261 E_long = -31788.3156 Press = 59.1931 +Volume = 11115.0000 +---------------- Step 945000 ----- CPU = 9916.9566 (sec) ---------------- +TotEng = -3222.3796 KinEng = 670.3013 Temp = 310.5969 +PotEng = -3892.6809 E_bond = 0.3526 E_angle = 0.7978 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 687.4389 +E_coul = 27207.7876 E_long = -31789.0578 Press = -592.9405 +Volume = 11071.7914 +---------------- Step 950000 ----- CPU = 9970.4194 (sec) ---------------- +TotEng = -3348.6326 KinEng = 624.9202 Temp = 289.5688 +PotEng = -3973.5528 E_bond = 0.2477 E_angle = 1.1225 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.7616 +E_coul = 27062.0718 E_long = -31787.7564 Press = -320.2929 +Volume = 11064.6455 +---------------- Step 955000 ----- CPU = 10025.3816 (sec) ---------------- +TotEng = -3375.0713 KinEng = 636.6621 Temp = 295.0096 +PotEng = -4011.7334 E_bond = 0.2801 E_angle = 1.1140 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.4535 +E_coul = 27021.3697 E_long = -31788.9507 Press = 152.9228 +Volume = 10690.8871 +---------------- Step 960000 ----- CPU = 10081.3821 (sec) ---------------- +TotEng = -3307.0977 KinEng = 648.5520 Temp = 300.5190 +PotEng = -3955.6497 E_bond = 0.1850 E_angle = 1.5141 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.0963 +E_coul = 27096.8088 E_long = -31786.2539 Press = -550.2331 +Volume = 11142.1490 +---------------- Step 965000 ----- CPU = 10136.3218 (sec) ---------------- +TotEng = -3290.7763 KinEng = 617.9604 Temp = 286.3438 +PotEng = -3908.7367 E_bond = 0.0946 E_angle = 1.2473 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.1689 +E_coul = 27147.4766 E_long = -31785.7240 Press = -219.6550 +Volume = 11162.3858 +---------------- Step 970000 ----- CPU = 10192.2573 (sec) ---------------- +TotEng = -3289.2196 KinEng = 645.4660 Temp = 299.0891 +PotEng = -3934.6856 E_bond = 0.3575 E_angle = 1.7221 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.6026 +E_coul = 27159.8699 E_long = -31788.2376 Press = -992.6378 +Volume = 11120.4602 +---------------- Step 975000 ----- CPU = 10247.5080 (sec) ---------------- +TotEng = -3274.8977 KinEng = 692.0960 Temp = 320.6960 +PotEng = -3966.9938 E_bond = 0.0492 E_angle = 0.7492 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.1195 +E_coul = 27068.7239 E_long = -31788.6356 Press = -104.1141 +Volume = 11020.8260 +---------------- Step 980000 ----- CPU = 10302.2408 (sec) ---------------- +TotEng = -3266.9237 KinEng = 668.6154 Temp = 309.8158 +PotEng = -3935.5391 E_bond = 0.7996 E_angle = 1.2809 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 673.8644 +E_coul = 27177.9277 E_long = -31789.4117 Press = -1165.3465 +Volume = 10992.9357 +---------------- Step 985000 ----- CPU = 10356.8085 (sec) ---------------- +TotEng = -3297.0181 KinEng = 615.0544 Temp = 284.9972 +PotEng = -3912.0725 E_bond = 0.2289 E_angle = 1.0159 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.8220 +E_coul = 27122.6934 E_long = -31785.8328 Press = 359.0478 +Volume = 11007.1483 +---------------- Step 990000 ----- CPU = 10412.2927 (sec) ---------------- +TotEng = -3278.1061 KinEng = 695.1851 Temp = 322.1274 +PotEng = -3973.2913 E_bond = 0.1129 E_angle = 1.2532 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 818.4670 +E_coul = 26996.3652 E_long = -31789.4896 Press = 1448.2628 +Volume = 10947.6394 +---------------- Step 995000 ----- CPU = 10467.6111 (sec) ---------------- +TotEng = -3320.0994 KinEng = 660.5926 Temp = 306.0982 +PotEng = -3980.6920 E_bond = 0.1866 E_angle = 1.5858 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.9280 +E_coul = 27026.3032 E_long = -31787.6956 Press = 735.7981 +Volume = 10850.7671 adapt lambda = 0.5 q1 = -0.12 q2 = 0.03 ----------------- Step 1000000 ----- CPU = 5455.5091 (sec) ---------------- -TotEng = -3267.2967 KinEng = 637.5862 Temp = 295.4378 -PotEng = -3904.8830 E_bond = 0.0683 E_angle = 1.4121 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.6050 -E_coul = 27063.9425 E_long = -31740.9109 Press = 1212.8290 -Volume = 10800.2400 ----------------- Step 1005000 ----- CPU = 5481.0562 (sec) ---------------- -TotEng = -3322.1844 KinEng = 626.3674 Temp = 290.2393 -PotEng = -3948.5518 E_bond = 0.1063 E_angle = 1.1263 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.6549 -E_coul = 27039.5581 E_long = -31740.9975 Press = 206.3080 -Volume = 10830.9183 ----------------- Step 1010000 ----- CPU = 5506.4677 (sec) ---------------- -TotEng = -3370.2804 KinEng = 631.3204 Temp = 292.5344 -PotEng = -4001.6008 E_bond = 0.0843 E_angle = 0.5640 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.6360 -E_coul = 26969.7720 E_long = -31741.6571 Press = 508.5073 -Volume = 10664.8108 ----------------- Step 1015000 ----- CPU = 5532.0356 (sec) ---------------- -TotEng = -3366.8562 KinEng = 611.9034 Temp = 283.5372 -PotEng = -3978.7596 E_bond = 0.0302 E_angle = 0.7616 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.9139 -E_coul = 27033.1023 E_long = -31743.5676 Press = -412.6724 -Volume = 10910.5627 ----------------- Step 1020000 ----- CPU = 5557.1935 (sec) ---------------- -TotEng = -3285.9448 KinEng = 634.2132 Temp = 293.8748 -PotEng = -3920.1580 E_bond = 0.0508 E_angle = 0.5800 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.6558 -E_coul = 27072.4057 E_long = -31737.8503 Press = 20.9808 -Volume = 11057.5762 ----------------- Step 1025000 ----- CPU = 5584.5175 (sec) ---------------- -TotEng = -3186.1889 KinEng = 674.0487 Temp = 312.3334 -PotEng = -3860.2376 E_bond = 0.1214 E_angle = 0.7082 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 681.1706 -E_coul = 27198.9424 E_long = -31741.1801 Press = -451.8001 -Volume = 10978.9259 ----------------- Step 1030000 ----- CPU = 5612.4199 (sec) ---------------- -TotEng = -3268.8005 KinEng = 649.0254 Temp = 300.7384 -PotEng = -3917.8259 E_bond = 0.5977 E_angle = 0.4121 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 654.1532 -E_coul = 27167.7607 E_long = -31740.7496 Press = -1833.5028 -Volume = 11118.4610 ----------------- Step 1035000 ----- CPU = 5639.8240 (sec) ---------------- -TotEng = -3300.5995 KinEng = 655.2452 Temp = 303.6204 -PotEng = -3955.8447 E_bond = 0.3363 E_angle = 0.6628 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.2531 -E_coul = 27015.4541 E_long = -31743.5509 Press = 777.5998 -Volume = 10836.3682 ----------------- Step 1040000 ----- CPU = 5666.6598 (sec) ---------------- -TotEng = -3293.7881 KinEng = 673.5089 Temp = 312.0833 -PotEng = -3967.2970 E_bond = 0.1746 E_angle = 1.0130 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.3940 -E_coul = 27004.5633 E_long = -31742.4420 Press = 443.0995 -Volume = 10997.7371 ----------------- Step 1045000 ----- CPU = 5693.9374 (sec) ---------------- -TotEng = -3304.4609 KinEng = 621.4099 Temp = 287.9422 -PotEng = -3925.8708 E_bond = 0.1266 E_angle = 0.5168 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.0873 -E_coul = 27096.6398 E_long = -31743.2413 Press = 76.7601 -Volume = 10767.3489 ----------------- Step 1050000 ----- CPU = 5721.0553 (sec) ---------------- -TotEng = -3273.2837 KinEng = 649.3820 Temp = 300.9036 -PotEng = -3922.6658 E_bond = 0.3487 E_angle = 0.9861 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.5268 -E_coul = 27063.8316 E_long = -31741.3590 Press = 335.3202 -Volume = 11052.8736 ----------------- Step 1055000 ----- CPU = 5748.2606 (sec) ---------------- -TotEng = -3265.1778 KinEng = 670.5065 Temp = 310.6920 -PotEng = -3935.6843 E_bond = 0.2427 E_angle = 0.5018 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.9939 -E_coul = 27049.9142 E_long = -31740.3369 Press = 155.6322 -Volume = 11144.4910 ----------------- Step 1060000 ----- CPU = 5775.4142 (sec) ---------------- -TotEng = -3285.2004 KinEng = 657.1456 Temp = 304.5010 -PotEng = -3942.3460 E_bond = 0.1359 E_angle = 0.5374 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.5544 -E_coul = 27013.0758 E_long = -31738.6496 Press = 402.9728 -Volume = 11263.2694 ----------------- Step 1065000 ----- CPU = 5802.4928 (sec) ---------------- -TotEng = -3379.7331 KinEng = 658.2947 Temp = 305.0335 -PotEng = -4038.0278 E_bond = 0.1046 E_angle = 0.2559 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 806.4067 -E_coul = 26899.3146 E_long = -31744.1097 Press = 637.5809 -Volume = 10798.2448 ----------------- Step 1070000 ----- CPU = 5829.8846 (sec) ---------------- -TotEng = -3296.0396 KinEng = 670.5093 Temp = 310.6933 -PotEng = -3966.5488 E_bond = 0.2977 E_angle = 0.9656 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.0703 -E_coul = 27040.7517 E_long = -31739.6341 Press = -526.4707 -Volume = 11070.4270 ----------------- Step 1075000 ----- CPU = 5857.3605 (sec) ---------------- -TotEng = -3355.2177 KinEng = 599.4380 Temp = 277.7611 -PotEng = -3954.6557 E_bond = 0.4287 E_angle = 0.6691 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.7657 -E_coul = 27043.7208 E_long = -31743.2400 Press = -173.4126 -Volume = 11019.2773 ----------------- Step 1080000 ----- CPU = 5884.9808 (sec) ---------------- -TotEng = -3327.6229 KinEng = 631.7655 Temp = 292.7407 -PotEng = -3959.3884 E_bond = 0.1907 E_angle = 2.3481 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.5682 -E_coul = 27053.3349 E_long = -31739.8302 Press = -644.7825 -Volume = 11018.0184 ----------------- Step 1085000 ----- CPU = 5912.7604 (sec) ---------------- -TotEng = -3227.3108 KinEng = 697.1573 Temp = 323.0412 -PotEng = -3924.4681 E_bond = 0.2009 E_angle = 1.5920 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.8742 -E_coul = 27033.6727 E_long = -31736.8079 Press = 1058.2920 -Volume = 10853.7950 ----------------- Step 1090000 ----- CPU = 5940.5714 (sec) ---------------- -TotEng = -3254.0016 KinEng = 623.7545 Temp = 289.0286 -PotEng = -3877.7561 E_bond = 1.1373 E_angle = 0.6034 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.6468 -E_coul = 27129.3564 E_long = -31740.4999 Press = 908.2142 -Volume = 10816.0822 ----------------- Step 1095000 ----- CPU = 5967.7545 (sec) ---------------- -TotEng = -3297.6367 KinEng = 623.5207 Temp = 288.9203 -PotEng = -3921.1574 E_bond = 0.5085 E_angle = 1.6807 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.4191 -E_coul = 27074.4517 E_long = -31740.2173 Press = 558.1540 -Volume = 10810.2556 +---------------- Step 1000000 ----- CPU = 10523.2612 (sec) ---------------- +TotEng = -3324.3519 KinEng = 659.7629 Temp = 305.7138 +PotEng = -3984.1147 E_bond = 0.2577 E_angle = 1.0191 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.5196 +E_coul = 27036.1246 E_long = -31789.0357 Press = 58.2207 +Volume = 11081.9918 +---------------- Step 1005000 ----- CPU = 10575.7442 (sec) ---------------- +TotEng = -3331.6220 KinEng = 646.7706 Temp = 299.6936 +PotEng = -3978.3926 E_bond = 0.2493 E_angle = 0.5906 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.6627 +E_coul = 27073.6688 E_long = -31788.5640 Press = -363.6099 +Volume = 10927.4670 +---------------- Step 1010000 ----- CPU = 10627.4542 (sec) ---------------- +TotEng = -3262.2585 KinEng = 644.7089 Temp = 298.7382 +PotEng = -3906.9674 E_bond = 0.2184 E_angle = 0.6500 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.0194 +E_coul = 27197.3470 E_long = -31788.2024 Press = -1155.3415 +Volume = 11145.2110 +---------------- Step 1015000 ----- CPU = 10679.9984 (sec) ---------------- +TotEng = -3251.7454 KinEng = 638.9184 Temp = 296.0551 +PotEng = -3890.6638 E_bond = 0.1191 E_angle = 0.4295 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.1514 +E_coul = 27150.5061 E_long = -31785.8700 Press = 206.5148 +Volume = 11191.6245 +---------------- Step 1020000 ----- CPU = 10730.7583 (sec) ---------------- +TotEng = -3281.0629 KinEng = 642.8048 Temp = 297.8559 +PotEng = -3923.8677 E_bond = 0.2097 E_angle = 0.7481 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.6892 +E_coul = 27152.9464 E_long = -31787.4613 Press = -241.7638 +Volume = 10999.3540 +---------------- Step 1025000 ----- CPU = 10784.4928 (sec) ---------------- +TotEng = -3293.8353 KinEng = 667.8071 Temp = 309.4412 +PotEng = -3961.6424 E_bond = 0.1209 E_angle = 0.4754 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.6936 +E_coul = 27111.4417 E_long = -31788.3739 Press = -613.1588 +Volume = 11101.0779 +---------------- Step 1030000 ----- CPU = 10840.8561 (sec) ---------------- +TotEng = -3256.6842 KinEng = 652.5039 Temp = 302.3502 +PotEng = -3909.1880 E_bond = 0.3967 E_angle = 0.5788 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.9010 +E_coul = 27130.3642 E_long = -31780.4287 Press = 392.0422 +Volume = 10894.0913 +---------------- Step 1035000 ----- CPU = 10895.8706 (sec) ---------------- +TotEng = -3303.8793 KinEng = 674.5432 Temp = 312.5625 +PotEng = -3978.4225 E_bond = 0.2042 E_angle = 0.7450 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.0328 +E_coul = 27026.4595 E_long = -31788.8640 Press = 364.1375 +Volume = 11163.0306 +---------------- Step 1040000 ----- CPU = 10950.7841 (sec) ---------------- +TotEng = -3319.4198 KinEng = 644.8406 Temp = 298.7992 +PotEng = -3964.2604 E_bond = 0.1606 E_angle = 0.7079 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.8506 +E_coul = 27096.6021 E_long = -31787.5816 Press = -872.6897 +Volume = 11163.8598 +---------------- Step 1045000 ----- CPU = 11006.6700 (sec) ---------------- +TotEng = -3283.3595 KinEng = 661.1955 Temp = 306.3776 +PotEng = -3944.5550 E_bond = 0.4351 E_angle = 0.8025 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.4328 +E_coul = 27082.9635 E_long = -31788.1889 Press = 560.3043 +Volume = 10764.1098 +---------------- Step 1050000 ----- CPU = 11062.0416 (sec) ---------------- +TotEng = -3246.6389 KinEng = 667.5454 Temp = 309.3200 +PotEng = -3914.1843 E_bond = 0.2121 E_angle = 0.7732 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.4261 +E_coul = 27165.0186 E_long = -31786.6143 Press = -281.1456 +Volume = 11085.7939 +---------------- Step 1055000 ----- CPU = 11117.4985 (sec) ---------------- +TotEng = -3268.8409 KinEng = 647.4990 Temp = 300.0311 +PotEng = -3916.3398 E_bond = 0.3605 E_angle = 1.3676 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.3448 +E_coul = 27128.8085 E_long = -31787.2213 Press = -131.7211 +Volume = 11083.6299 +---------------- Step 1060000 ----- CPU = 11172.7755 (sec) ---------------- +TotEng = -3300.7326 KinEng = 652.8138 Temp = 302.4938 +PotEng = -3953.5464 E_bond = 0.0415 E_angle = 0.4813 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 813.8723 +E_coul = 27021.5720 E_long = -31789.5135 Press = 1773.8091 +Volume = 10698.7879 +---------------- Step 1065000 ----- CPU = 11227.7519 (sec) ---------------- +TotEng = -3253.4009 KinEng = 633.3417 Temp = 293.4710 +PotEng = -3886.7427 E_bond = 0.1971 E_angle = 1.0702 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.8093 +E_coul = 27142.1068 E_long = -31784.9261 Press = 446.1194 +Volume = 11099.2808 +---------------- Step 1070000 ----- CPU = 11282.6522 (sec) ---------------- +TotEng = -3279.2949 KinEng = 665.9091 Temp = 308.5617 +PotEng = -3945.2040 E_bond = 0.3048 E_angle = 0.4309 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.2854 +E_coul = 27122.9062 E_long = -31787.1313 Press = -554.1350 +Volume = 10991.0092 +---------------- Step 1075000 ----- CPU = 11337.1254 (sec) ---------------- +TotEng = -3268.2498 KinEng = 680.3346 Temp = 315.2461 +PotEng = -3948.5843 E_bond = 0.2156 E_angle = 0.9264 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.1369 +E_coul = 27083.0324 E_long = -31788.8956 Press = 205.7084 +Volume = 11111.1090 +---------------- Step 1080000 ----- CPU = 11390.0160 (sec) ---------------- +TotEng = -3273.8415 KinEng = 673.6637 Temp = 312.1550 +PotEng = -3947.5053 E_bond = 0.6148 E_angle = 0.2811 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 665.1057 +E_coul = 27173.6857 E_long = -31787.1926 Press = -1747.3880 +Volume = 11112.5924 +---------------- Step 1085000 ----- CPU = 11445.1400 (sec) ---------------- +TotEng = -3348.6380 KinEng = 607.0541 Temp = 281.2901 +PotEng = -3955.6921 E_bond = 0.1432 E_angle = 0.5421 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.0782 +E_coul = 27089.1994 E_long = -31785.6551 Press = -22.1023 +Volume = 10903.1932 +---------------- Step 1090000 ----- CPU = 11499.7451 (sec) ---------------- +TotEng = -3308.5953 KinEng = 633.1751 Temp = 293.3938 +PotEng = -3941.7705 E_bond = 0.6257 E_angle = 0.7898 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.0298 +E_coul = 27072.9422 E_long = -31786.1580 Press = 928.7199 +Volume = 10750.0841 +---------------- Step 1095000 ----- CPU = 11553.5114 (sec) ---------------- +TotEng = -3248.0031 KinEng = 681.4997 Temp = 315.7860 +PotEng = -3929.5028 E_bond = 0.5458 E_angle = 0.4723 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.0989 +E_coul = 27130.0719 E_long = -31787.6918 Press = -511.4830 +Volume = 11348.6983 adapt lambda = 0.55 q1 = -0.132 q2 = 0.033 ----------------- Step 1100000 ----- CPU = 5995.3082 (sec) ---------------- -TotEng = -3355.3562 KinEng = 645.5019 Temp = 299.1057 -PotEng = -4000.8580 E_bond = 0.1698 E_angle = 2.4500 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.9808 -E_coul = 26974.3007 E_long = -31739.7593 Press = -109.5388 -Volume = 11042.7570 ----------------- Step 1105000 ----- CPU = 6020.1081 (sec) ---------------- -TotEng = -3262.4145 KinEng = 645.3295 Temp = 299.0258 -PotEng = -3907.7440 E_bond = 0.5359 E_angle = 1.3724 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.6884 -E_coul = 27125.8179 E_long = -31738.1586 Press = -883.3875 -Volume = 11258.5015 ----------------- Step 1110000 ----- CPU = 6045.4347 (sec) ---------------- -TotEng = -3302.9750 KinEng = 648.5689 Temp = 300.5268 -PotEng = -3951.5439 E_bond = 0.8309 E_angle = 1.3370 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.8344 -E_coul = 27022.5230 E_long = -31739.0693 Press = 289.7278 -Volume = 11136.8494 ----------------- Step 1115000 ----- CPU = 6071.0658 (sec) ---------------- -TotEng = -3323.3904 KinEng = 614.4193 Temp = 284.7030 -PotEng = -3937.8098 E_bond = 0.1780 E_angle = 1.4057 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.0862 -E_coul = 27017.7256 E_long = -31740.2052 Press = 584.8691 -Volume = 10981.9968 ----------------- Step 1120000 ----- CPU = 6096.6461 (sec) ---------------- -TotEng = -3291.2761 KinEng = 618.9428 Temp = 286.7990 -PotEng = -3910.2188 E_bond = 0.1754 E_angle = 1.6738 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.7109 -E_coul = 27114.2288 E_long = -31740.0077 Press = -479.1337 -Volume = 10996.7324 ----------------- Step 1125000 ----- CPU = 6124.1712 (sec) ---------------- -TotEng = -3297.9798 KinEng = 663.9065 Temp = 307.6338 -PotEng = -3961.8863 E_bond = 0.3787 E_angle = 1.7815 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.9881 -E_coul = 27048.2562 E_long = -31740.2908 Press = 29.2145 -Volume = 10771.5306 ----------------- Step 1130000 ----- CPU = 6151.6567 (sec) ---------------- -TotEng = -3268.7290 KinEng = 676.8439 Temp = 313.6286 -PotEng = -3945.5729 E_bond = 0.1888 E_angle = 2.1936 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.8594 -E_coul = 27033.9263 E_long = -31739.7410 Press = 628.5524 -Volume = 10901.6875 ----------------- Step 1135000 ----- CPU = 6178.9897 (sec) ---------------- -TotEng = -3278.6233 KinEng = 644.8018 Temp = 298.7813 -PotEng = -3923.4251 E_bond = 0.1835 E_angle = 0.6428 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.1133 -E_coul = 27102.0400 E_long = -31742.4046 Press = -43.4820 -Volume = 10920.8013 ----------------- Step 1140000 ----- CPU = 6206.8609 (sec) ---------------- -TotEng = -3255.9464 KinEng = 675.5738 Temp = 313.0401 -PotEng = -3931.5202 E_bond = 0.6534 E_angle = 1.0380 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.4261 -E_coul = 27102.3728 E_long = -31739.0104 Press = -853.7495 -Volume = 11334.3397 ----------------- Step 1145000 ----- CPU = 6234.0785 (sec) ---------------- -TotEng = -3333.4441 KinEng = 655.8162 Temp = 303.8850 -PotEng = -3989.2603 E_bond = 0.3946 E_angle = 1.3952 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.5725 -E_coul = 26976.8198 E_long = -31742.4423 Press = 299.5127 -Volume = 11030.5154 ----------------- Step 1150000 ----- CPU = 6260.9185 (sec) ---------------- -TotEng = -3266.7227 KinEng = 671.3487 Temp = 311.0823 -PotEng = -3938.0713 E_bond = 0.0089 E_angle = 1.7548 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.2962 -E_coul = 27046.1581 E_long = -31741.2893 Press = 350.4820 -Volume = 11004.8704 ----------------- Step 1155000 ----- CPU = 6288.2070 (sec) ---------------- -TotEng = -3349.0587 KinEng = 640.8130 Temp = 296.9330 -PotEng = -3989.8717 E_bond = 0.2771 E_angle = 0.3724 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.0207 -E_coul = 27018.5002 E_long = -31739.0422 Press = -490.3503 -Volume = 10990.6739 ----------------- Step 1160000 ----- CPU = 6315.5468 (sec) ---------------- -TotEng = -3292.4634 KinEng = 665.8045 Temp = 308.5133 -PotEng = -3958.2679 E_bond = 0.7057 E_angle = 1.0128 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.2367 -E_coul = 27041.4203 E_long = -31740.6435 Press = 147.7936 -Volume = 10889.1991 ----------------- Step 1165000 ----- CPU = 6343.1233 (sec) ---------------- -TotEng = -3264.6487 KinEng = 661.5842 Temp = 306.5577 -PotEng = -3926.2329 E_bond = 0.0696 E_angle = 0.9280 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.5204 -E_coul = 27081.8202 E_long = -31741.5711 Press = 213.3478 -Volume = 10912.5921 ----------------- Step 1170000 ----- CPU = 6370.4315 (sec) ---------------- -TotEng = -3271.1103 KinEng = 647.0333 Temp = 299.8153 -PotEng = -3918.1436 E_bond = 0.3726 E_angle = 0.3383 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 681.4046 -E_coul = 27142.1745 E_long = -31742.4336 Press = -732.2940 -Volume = 10961.8772 ----------------- Step 1175000 ----- CPU = 6397.0964 (sec) ---------------- -TotEng = -3276.8463 KinEng = 679.2931 Temp = 314.7635 -PotEng = -3956.1394 E_bond = 0.2694 E_angle = 0.4922 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.5563 -E_coul = 27084.9777 E_long = -31743.4350 Press = -837.9587 -Volume = 11114.8374 ----------------- Step 1180000 ----- CPU = 6423.7454 (sec) ---------------- -TotEng = -3283.0027 KinEng = 641.0166 Temp = 297.0273 -PotEng = -3924.0193 E_bond = 0.0155 E_angle = 1.6496 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.6535 -E_coul = 27110.0369 E_long = -31738.3748 Press = -749.1566 -Volume = 11230.4745 ----------------- Step 1185000 ----- CPU = 6450.4104 (sec) ---------------- -TotEng = -3258.6016 KinEng = 689.6511 Temp = 319.5630 -PotEng = -3948.2527 E_bond = 0.2917 E_angle = 0.5093 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.4661 -E_coul = 27025.6266 E_long = -31743.1464 Press = 443.1918 -Volume = 10992.3074 ----------------- Step 1190000 ----- CPU = 6477.0307 (sec) ---------------- -TotEng = -3329.5598 KinEng = 649.3858 Temp = 300.9054 -PotEng = -3978.9456 E_bond = 0.2473 E_angle = 2.5279 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.8340 -E_coul = 27009.1738 E_long = -31739.7286 Press = -359.5583 -Volume = 11242.5436 ----------------- Step 1195000 ----- CPU = 6504.1603 (sec) ---------------- -TotEng = -3291.8085 KinEng = 689.0308 Temp = 319.2756 -PotEng = -3980.8393 E_bond = 0.1927 E_angle = 2.1268 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.3796 -E_coul = 26957.9750 E_long = -31740.5133 Press = 912.1444 -Volume = 10980.7288 +---------------- Step 1100000 ----- CPU = 11607.5921 (sec) ---------------- +TotEng = -3329.5131 KinEng = 646.2058 Temp = 299.4318 +PotEng = -3975.7190 E_bond = 0.3751 E_angle = 0.6949 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.6861 +E_coul = 27049.1892 E_long = -31789.6643 Press = 431.0857 +Volume = 11009.1640 +---------------- Step 1105000 ----- CPU = 11658.1586 (sec) ---------------- +TotEng = -3297.2093 KinEng = 665.6420 Temp = 308.4380 +PotEng = -3962.8513 E_bond = 0.2323 E_angle = 0.6521 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.8462 +E_coul = 27026.3313 E_long = -31789.9132 Press = 1005.8304 +Volume = 10978.4645 +---------------- Step 1110000 ----- CPU = 11709.6561 (sec) ---------------- +TotEng = -3326.0860 KinEng = 611.9554 Temp = 283.5613 +PotEng = -3938.0414 E_bond = 0.2102 E_angle = 0.5825 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.0139 +E_coul = 27160.0085 E_long = -31788.8565 Press = -881.8958 +Volume = 11036.3298 +---------------- Step 1115000 ----- CPU = 11760.6619 (sec) ---------------- +TotEng = -3302.4745 KinEng = 652.9833 Temp = 302.5723 +PotEng = -3955.4579 E_bond = 0.2402 E_angle = 0.4046 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.3093 +E_coul = 27125.3267 E_long = -31790.7386 Press = -342.8144 +Volume = 10817.4745 +---------------- Step 1120000 ----- CPU = 11812.7009 (sec) ---------------- +TotEng = -3302.3393 KinEng = 626.4723 Temp = 290.2879 +PotEng = -3928.8116 E_bond = 0.3098 E_angle = 1.1179 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.7125 +E_coul = 27097.3559 E_long = -31789.3076 Press = 706.4928 +Volume = 10980.1006 +---------------- Step 1125000 ----- CPU = 11868.4777 (sec) ---------------- +TotEng = -3261.6834 KinEng = 655.2455 Temp = 303.6206 +PotEng = -3916.9289 E_bond = 0.2116 E_angle = 0.4098 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.4332 +E_coul = 27178.3408 E_long = -31790.3243 Press = -506.5394 +Volume = 10969.1701 +---------------- Step 1130000 ----- CPU = 11924.5621 (sec) ---------------- +TotEng = -3333.3160 KinEng = 657.4198 Temp = 304.6281 +PotEng = -3990.7359 E_bond = 0.0915 E_angle = 0.7908 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.7088 +E_coul = 27007.8900 E_long = -31790.2170 Press = 818.1774 +Volume = 10804.3491 +---------------- Step 1135000 ----- CPU = 11981.0441 (sec) ---------------- +TotEng = -3293.4935 KinEng = 652.5754 Temp = 302.3833 +PotEng = -3946.0689 E_bond = 0.3279 E_angle = 0.6116 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.9565 +E_coul = 27066.7005 E_long = -31789.6654 Press = 705.7305 +Volume = 10963.1301 +---------------- Step 1140000 ----- CPU = 12036.2023 (sec) ---------------- +TotEng = -3253.5527 KinEng = 652.6359 Temp = 302.4114 +PotEng = -3906.1886 E_bond = 0.1476 E_angle = 1.3427 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.7352 +E_coul = 27153.7500 E_long = -31788.1639 Press = -64.6280 +Volume = 11139.0065 +---------------- Step 1145000 ----- CPU = 12091.3929 (sec) ---------------- +TotEng = -3244.2093 KinEng = 658.7013 Temp = 305.2219 +PotEng = -3902.9106 E_bond = 0.1922 E_angle = 0.8045 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.4129 +E_coul = 27174.7837 E_long = -31786.1039 Press = -342.7441 +Volume = 11080.9719 +---------------- Step 1150000 ----- CPU = 12146.0755 (sec) ---------------- +TotEng = -3243.6468 KinEng = 676.0547 Temp = 313.2629 +PotEng = -3919.7016 E_bond = 0.1163 E_angle = 0.5388 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.6728 +E_coul = 27145.3044 E_long = -31789.3339 Press = -47.5461 +Volume = 10958.4529 +---------------- Step 1155000 ----- CPU = 12201.5242 (sec) ---------------- +TotEng = -3237.9549 KinEng = 627.2573 Temp = 290.6517 +PotEng = -3865.2121 E_bond = 0.1438 E_angle = 0.3854 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.7610 +E_coul = 27174.9417 E_long = -31786.4440 Press = 724.7162 +Volume = 11150.0025 +---------------- Step 1160000 ----- CPU = 12257.7905 (sec) ---------------- +TotEng = -3341.9519 KinEng = 619.1761 Temp = 286.9071 +PotEng = -3961.1279 E_bond = 0.0734 E_angle = 0.6701 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.7265 +E_coul = 27078.6087 E_long = -31789.2067 Press = 118.0856 +Volume = 10887.5753 +---------------- Step 1165000 ----- CPU = 12313.1586 (sec) ---------------- +TotEng = -3351.6910 KinEng = 644.5478 Temp = 298.6636 +PotEng = -3996.2388 E_bond = 0.1927 E_angle = 0.5259 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.4988 +E_coul = 27045.6177 E_long = -31788.0738 Press = -270.8636 +Volume = 10868.0962 +---------------- Step 1170000 ----- CPU = 12368.3249 (sec) ---------------- +TotEng = -3308.3621 KinEng = 647.4077 Temp = 299.9888 +PotEng = -3955.7698 E_bond = 0.2955 E_angle = 0.7559 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.6785 +E_coul = 27044.8008 E_long = -31785.3005 Press = 583.9736 +Volume = 10900.5697 +---------------- Step 1175000 ----- CPU = 12423.0812 (sec) ---------------- +TotEng = -3292.6550 KinEng = 641.9136 Temp = 297.4430 +PotEng = -3934.5686 E_bond = 0.1344 E_angle = 0.4073 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.3331 +E_coul = 27143.2428 E_long = -31787.6861 Press = -419.5186 +Volume = 10950.0360 +---------------- Step 1180000 ----- CPU = 12478.3217 (sec) ---------------- +TotEng = -3221.6591 KinEng = 663.2007 Temp = 307.3068 +PotEng = -3884.8598 E_bond = 0.2586 E_angle = 0.8606 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.1240 +E_coul = 27193.8069 E_long = -31788.9100 Press = -406.0614 +Volume = 11184.2677 +---------------- Step 1185000 ----- CPU = 12534.2530 (sec) ---------------- +TotEng = -3296.6864 KinEng = 647.5696 Temp = 300.0638 +PotEng = -3944.2559 E_bond = 0.1774 E_angle = 0.5596 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.9442 +E_coul = 27127.8147 E_long = -31785.7518 Press = -640.1528 +Volume = 11031.7913 +---------------- Step 1190000 ----- CPU = 12590.3403 (sec) ---------------- +TotEng = -3337.3375 KinEng = 646.0389 Temp = 299.3545 +PotEng = -3983.3765 E_bond = 0.1028 E_angle = 0.8640 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.0781 +E_coul = 27039.4507 E_long = -31789.8721 Press = 264.1346 +Volume = 10912.9197 +---------------- Step 1195000 ----- CPU = 12645.2585 (sec) ---------------- +TotEng = -3326.2564 KinEng = 678.0113 Temp = 314.1695 +PotEng = -4004.2677 E_bond = 0.2149 E_angle = 0.3335 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.1338 +E_coul = 27027.3984 E_long = -31790.3484 Press = -88.3262 +Volume = 10973.8283 adapt lambda = 0.6 q1 = -0.144 q2 = 0.036 ----------------- Step 1200000 ----- CPU = 6532.1322 (sec) ---------------- -TotEng = -3340.0813 KinEng = 651.1782 Temp = 301.7359 -PotEng = -3991.2595 E_bond = 0.0610 E_angle = 0.8759 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 802.8447 -E_coul = 26946.0749 E_long = -31741.1159 Press = 669.6526 -Volume = 11097.8786 ----------------- Step 1205000 ----- CPU = 6557.6493 (sec) ---------------- -TotEng = -3332.4495 KinEng = 651.0410 Temp = 301.6723 -PotEng = -3983.4905 E_bond = 0.4455 E_angle = 1.1936 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.4299 -E_coul = 26993.6187 E_long = -31742.1781 Press = -82.3029 -Volume = 10933.4293 ----------------- Step 1210000 ----- CPU = 6582.8397 (sec) ---------------- -TotEng = -3366.7074 KinEng = 627.9388 Temp = 290.9675 -PotEng = -3994.6463 E_bond = 0.4592 E_angle = 1.3608 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.5754 -E_coul = 26986.8920 E_long = -31743.9336 Press = 319.8718 -Volume = 10872.3084 ----------------- Step 1215000 ----- CPU = 6608.1520 (sec) ---------------- -TotEng = -3348.5612 KinEng = 630.6632 Temp = 292.2299 -PotEng = -3979.2245 E_bond = 0.0912 E_angle = 0.9799 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.4426 -E_coul = 27031.9707 E_long = -31743.7090 Press = -901.7494 -Volume = 11192.4103 ----------------- Step 1220000 ----- CPU = 6633.4809 (sec) ---------------- -TotEng = -3326.4476 KinEng = 642.4740 Temp = 297.7026 -PotEng = -3968.9216 E_bond = 0.6497 E_angle = 1.2762 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.1579 -E_coul = 27040.8864 E_long = -31741.8918 Press = -414.1583 -Volume = 11011.7590 ----------------- Step 1225000 ----- CPU = 6660.3728 (sec) ---------------- -TotEng = -3313.4410 KinEng = 637.1978 Temp = 295.2578 -PotEng = -3950.6389 E_bond = 0.1380 E_angle = 1.6805 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.1282 -E_coul = 27048.9013 E_long = -31740.4869 Press = -640.1059 -Volume = 11387.1322 ----------------- Step 1230000 ----- CPU = 6687.6387 (sec) ---------------- -TotEng = -3341.9089 KinEng = 646.1536 Temp = 299.4077 -PotEng = -3988.0625 E_bond = 0.1589 E_angle = 1.4546 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.3037 -E_coul = 26984.5350 E_long = -31742.5146 Press = 158.0704 -Volume = 11083.8826 ----------------- Step 1235000 ----- CPU = 6715.0726 (sec) ---------------- -TotEng = -3320.9957 KinEng = 658.7408 Temp = 305.2402 -PotEng = -3979.7365 E_bond = 0.2131 E_angle = 1.0962 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.1157 -E_coul = 26987.1061 E_long = -31739.2675 Press = 251.7259 -Volume = 11075.6234 ----------------- Step 1240000 ----- CPU = 6742.0648 (sec) ---------------- -TotEng = -3272.6823 KinEng = 648.9115 Temp = 300.6856 -PotEng = -3921.5938 E_bond = 0.1256 E_angle = 1.3533 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.1112 -E_coul = 27083.9984 E_long = -31741.1823 Press = 23.2190 -Volume = 11080.3345 ----------------- Step 1245000 ----- CPU = 6769.3455 (sec) ---------------- -TotEng = -3325.8414 KinEng = 616.3810 Temp = 285.6120 -PotEng = -3942.2224 E_bond = 0.1924 E_angle = 2.0046 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.6314 -E_coul = 26991.9598 E_long = -31742.0105 Press = 1459.0501 -Volume = 10851.3297 ----------------- Step 1250000 ----- CPU = 6796.8464 (sec) ---------------- -TotEng = -3270.9883 KinEng = 679.7603 Temp = 314.9800 -PotEng = -3950.7486 E_bond = 0.4275 E_angle = 0.8154 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.8884 -E_coul = 27052.4303 E_long = -31740.3102 Press = -113.4267 -Volume = 11096.7711 ----------------- Step 1255000 ----- CPU = 6824.5157 (sec) ---------------- -TotEng = -3317.5900 KinEng = 646.1773 Temp = 299.4186 -PotEng = -3963.7673 E_bond = 0.2347 E_angle = 1.8932 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 804.0596 -E_coul = 26970.1727 E_long = -31740.1274 Press = 597.8603 -Volume = 11215.0282 ----------------- Step 1260000 ----- CPU = 6851.6446 (sec) ---------------- -TotEng = -3328.3876 KinEng = 639.6225 Temp = 296.3813 -PotEng = -3968.0101 E_bond = 0.4655 E_angle = 2.0773 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.0611 -E_coul = 27016.3441 E_long = -31738.9580 Press = 317.0501 -Volume = 10974.9001 ----------------- Step 1265000 ----- CPU = 6878.4535 (sec) ---------------- -TotEng = -3229.3986 KinEng = 673.1428 Temp = 311.9136 -PotEng = -3902.5414 E_bond = 0.5949 E_angle = 1.0042 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.2829 -E_coul = 27073.9794 E_long = -31741.4029 Press = 661.4470 -Volume = 10975.1707 ----------------- Step 1270000 ----- CPU = 6906.1090 (sec) ---------------- -TotEng = -3356.8835 KinEng = 642.7307 Temp = 297.8216 -PotEng = -3999.6141 E_bond = 0.2573 E_angle = 2.3329 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.3600 -E_coul = 27004.8076 E_long = -31745.3720 Press = -168.2214 -Volume = 10813.7198 ----------------- Step 1275000 ----- CPU = 6933.3259 (sec) ---------------- -TotEng = -3281.3893 KinEng = 639.3542 Temp = 296.2570 -PotEng = -3920.7436 E_bond = 0.2269 E_angle = 2.5395 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.4750 -E_coul = 27104.6352 E_long = -31740.6202 Press = -533.3218 -Volume = 10989.6413 ----------------- Step 1280000 ----- CPU = 6961.0532 (sec) ---------------- -TotEng = -3334.2023 KinEng = 646.3559 Temp = 299.5014 -PotEng = -3980.5582 E_bond = 0.3829 E_angle = 1.8949 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.0273 -E_coul = 27014.3144 E_long = -31742.1777 Press = -150.8644 -Volume = 10953.2265 ----------------- Step 1285000 ----- CPU = 6988.4812 (sec) ---------------- -TotEng = -3291.0439 KinEng = 682.5176 Temp = 316.2576 -PotEng = -3973.5615 E_bond = 0.5953 E_angle = 1.4313 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.4588 -E_coul = 26982.4908 E_long = -31740.5377 Press = 539.4951 -Volume = 11085.1183 ----------------- Step 1290000 ----- CPU = 7015.2535 (sec) ---------------- -TotEng = -3251.8250 KinEng = 675.2891 Temp = 312.9081 -PotEng = -3927.1141 E_bond = 0.7790 E_angle = 1.2937 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.5115 -E_coul = 27064.0975 E_long = -31740.7958 Press = 296.1572 -Volume = 11114.1048 ----------------- Step 1295000 ----- CPU = 7042.4952 (sec) ---------------- -TotEng = -3353.9002 KinEng = 642.3720 Temp = 297.6554 -PotEng = -3996.2721 E_bond = 0.8201 E_angle = 0.7600 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.9011 -E_coul = 26985.0693 E_long = -31742.8226 Press = -155.4115 -Volume = 10922.5982 +---------------- Step 1200000 ----- CPU = 12700.0811 (sec) ---------------- +TotEng = -3256.6252 KinEng = 660.6439 Temp = 306.1220 +PotEng = -3917.2691 E_bond = 0.0970 E_angle = 1.1689 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.7540 +E_coul = 27150.5435 E_long = -31788.8324 Press = -462.5482 +Volume = 11059.5417 +---------------- Step 1205000 ----- CPU = 12751.4648 (sec) ---------------- +TotEng = -3396.3556 KinEng = 638.6959 Temp = 295.9520 +PotEng = -4035.0515 E_bond = 0.6105 E_angle = 0.5084 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 801.4634 +E_coul = 26951.8479 E_long = -31789.4817 Press = 297.5952 +Volume = 11073.2029 +---------------- Step 1210000 ----- CPU = 12801.1883 (sec) ---------------- +TotEng = -3370.5999 KinEng = 652.8833 Temp = 302.5260 +PotEng = -4023.4832 E_bond = 0.1685 E_angle = 0.4505 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.9455 +E_coul = 26970.8571 E_long = -31786.9048 Press = 140.0345 +Volume = 11134.6889 +---------------- Step 1215000 ----- CPU = 12850.9894 (sec) ---------------- +TotEng = -3309.3005 KinEng = 665.7930 Temp = 308.5080 +PotEng = -3975.0935 E_bond = 0.4426 E_angle = 0.3806 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.9694 +E_coul = 27016.8108 E_long = -31789.6970 Press = 709.4857 +Volume = 11052.8413 +---------------- Step 1220000 ----- CPU = 12901.2485 (sec) ---------------- +TotEng = -3331.2928 KinEng = 653.8265 Temp = 302.9630 +PotEng = -3985.1193 E_bond = 0.4527 E_angle = 0.9881 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.8182 +E_coul = 27045.9015 E_long = -31791.2797 Press = 360.3237 +Volume = 10750.8134 +---------------- Step 1225000 ----- CPU = 12955.4980 (sec) ---------------- +TotEng = -3328.3044 KinEng = 620.5341 Temp = 287.5364 +PotEng = -3948.8385 E_bond = 0.1911 E_angle = 0.9412 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.1004 +E_coul = 27137.9770 E_long = -31785.0482 Press = -1075.7843 +Volume = 11027.3717 +---------------- Step 1230000 ----- CPU = 13010.5241 (sec) ---------------- +TotEng = -3259.9840 KinEng = 687.7731 Temp = 318.6928 +PotEng = -3947.7571 E_bond = 0.0435 E_angle = 1.1206 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.8022 +E_coul = 27098.3715 E_long = -31792.0949 Press = 50.8605 +Volume = 10901.4498 +---------------- Step 1235000 ----- CPU = 13065.3143 (sec) ---------------- +TotEng = -3309.7491 KinEng = 663.1644 Temp = 307.2900 +PotEng = -3972.9135 E_bond = 0.3593 E_angle = 1.8749 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.8260 +E_coul = 27018.1973 E_long = -31790.1710 Press = 1161.0087 +Volume = 10922.7462 +---------------- Step 1240000 ----- CPU = 13120.3384 (sec) ---------------- +TotEng = -3378.3575 KinEng = 632.5971 Temp = 293.1260 +PotEng = -4010.9546 E_bond = 0.0363 E_angle = 1.9845 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.4477 +E_coul = 27051.5652 E_long = -31790.9884 Press = -964.4172 +Volume = 11007.4046 +---------------- Step 1245000 ----- CPU = 13175.5763 (sec) ---------------- +TotEng = -3267.7668 KinEng = 640.9079 Temp = 296.9770 +PotEng = -3908.6746 E_bond = 0.0966 E_angle = 0.9336 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.2038 +E_coul = 27161.2787 E_long = -31786.1874 Press = -78.6407 +Volume = 10989.8403 +---------------- Step 1250000 ----- CPU = 13231.5179 (sec) ---------------- +TotEng = -3373.5438 KinEng = 623.8125 Temp = 289.0555 +PotEng = -3997.3563 E_bond = 0.3062 E_angle = 0.3654 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 828.1671 +E_coul = 26961.2685 E_long = -31787.4635 Press = 1734.4942 +Volume = 10676.9971 +---------------- Step 1255000 ----- CPU = 13286.5427 (sec) ---------------- +TotEng = -3269.0284 KinEng = 643.1816 Temp = 298.0305 +PotEng = -3912.2100 E_bond = 0.4308 E_angle = 0.8184 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.7402 +E_coul = 27146.6796 E_long = -31789.8790 Press = -229.9052 +Volume = 11130.0273 +---------------- Step 1260000 ----- CPU = 13340.1265 (sec) ---------------- +TotEng = -3217.4283 KinEng = 648.1402 Temp = 300.3282 +PotEng = -3865.5685 E_bond = 0.0796 E_angle = 1.2912 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.0199 +E_coul = 27217.0086 E_long = -31784.9678 Press = -739.9252 +Volume = 11313.3959 +---------------- Step 1265000 ----- CPU = 13395.6496 (sec) ---------------- +TotEng = -3307.6798 KinEng = 651.3500 Temp = 301.8155 +PotEng = -3959.0298 E_bond = 0.2674 E_angle = 0.5920 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.9765 +E_coul = 27075.8252 E_long = -31788.6910 Press = -76.7328 +Volume = 11079.6879 +---------------- Step 1270000 ----- CPU = 13450.1991 (sec) ---------------- +TotEng = -3320.7980 KinEng = 625.0853 Temp = 289.6453 +PotEng = -3945.8833 E_bond = 0.3330 E_angle = 1.1980 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.0819 +E_coul = 27098.6792 E_long = -31790.1754 Press = -478.8753 +Volume = 11342.2084 +---------------- Step 1275000 ----- CPU = 13504.8358 (sec) ---------------- +TotEng = -3350.0462 KinEng = 648.2259 Temp = 300.3679 +PotEng = -3998.2722 E_bond = 0.8755 E_angle = 0.4862 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.9045 +E_coul = 27020.1864 E_long = -31786.7246 Press = 3.6921 +Volume = 10971.6417 +---------------- Step 1280000 ----- CPU = 13558.5232 (sec) ---------------- +TotEng = -3296.2481 KinEng = 688.2845 Temp = 318.9298 +PotEng = -3984.5325 E_bond = 0.2626 E_angle = 1.7364 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.8728 +E_coul = 27073.7874 E_long = -31791.1917 Press = -92.5969 +Volume = 11000.8071 +---------------- Step 1285000 ----- CPU = 13612.6158 (sec) ---------------- +TotEng = -3238.4658 KinEng = 658.7887 Temp = 305.2624 +PotEng = -3897.2546 E_bond = 0.7083 E_angle = 1.8761 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.6622 +E_coul = 27142.4810 E_long = -31787.9822 Press = 327.0789 +Volume = 11096.7753 +---------------- Step 1290000 ----- CPU = 13666.4811 (sec) ---------------- +TotEng = -3265.1976 KinEng = 676.8353 Temp = 313.6246 +PotEng = -3942.0328 E_bond = 1.0306 E_angle = 0.7597 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.6843 +E_coul = 27120.9468 E_long = -31789.4542 Press = -599.0186 +Volume = 11161.8387 +---------------- Step 1295000 ----- CPU = 13722.1053 (sec) ---------------- +TotEng = -3269.2855 KinEng = 641.5182 Temp = 297.2597 +PotEng = -3910.8037 E_bond = 0.0656 E_angle = 2.1198 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.1584 +E_coul = 27185.9686 E_long = -31787.1160 Press = -959.3825 +Volume = 11211.9888 adapt lambda = 0.65 q1 = -0.156 q2 = 0.039 ----------------- Step 1300000 ----- CPU = 7069.5776 (sec) ---------------- -TotEng = -3321.4253 KinEng = 616.1819 Temp = 285.5197 -PotEng = -3937.6072 E_bond = 0.7222 E_angle = 0.9021 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.5425 -E_coul = 27048.5340 E_long = -31741.3080 Press = 97.0778 -Volume = 11066.1574 ----------------- Step 1305000 ----- CPU = 7095.4811 (sec) ---------------- -TotEng = -3274.6335 KinEng = 668.3755 Temp = 309.7046 -PotEng = -3943.0090 E_bond = 0.4478 E_angle = 0.4106 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.9049 -E_coul = 27053.2858 E_long = -31740.0580 Press = -203.3015 -Volume = 11140.2237 ----------------- Step 1310000 ----- CPU = 7121.3702 (sec) ---------------- -TotEng = -3370.2664 KinEng = 628.2346 Temp = 291.1045 -PotEng = -3998.5010 E_bond = 0.5991 E_angle = 2.0384 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.0634 -E_coul = 26963.9064 E_long = -31744.1083 Press = 227.3852 -Volume = 10996.5411 ----------------- Step 1315000 ----- CPU = 7147.0561 (sec) ---------------- -TotEng = -3264.9503 KinEng = 684.6398 Temp = 317.2410 -PotEng = -3949.5901 E_bond = 0.5734 E_angle = 0.5974 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.5418 -E_coul = 27047.0065 E_long = -31740.3091 Press = -53.8572 -Volume = 11116.2122 ----------------- Step 1320000 ----- CPU = 7173.1664 (sec) ---------------- -TotEng = -3325.3337 KinEng = 636.7933 Temp = 295.0704 -PotEng = -3962.1270 E_bond = 0.2803 E_angle = 2.0851 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.8307 -E_coul = 27025.5524 E_long = -31741.8756 Press = -195.2843 -Volume = 11173.1478 ----------------- Step 1325000 ----- CPU = 7200.6221 (sec) ---------------- -TotEng = -3300.4001 KinEng = 639.7867 Temp = 296.4574 -PotEng = -3940.1868 E_bond = 0.2963 E_angle = 1.8925 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.5225 -E_coul = 27082.1558 E_long = -31742.0539 Press = 50.2610 -Volume = 10786.1861 ----------------- Step 1330000 ----- CPU = 7228.1513 (sec) ---------------- -TotEng = -3384.0093 KinEng = 621.2372 Temp = 287.8622 -PotEng = -4005.2465 E_bond = 0.8196 E_angle = 1.5734 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 692.0943 -E_coul = 27042.6773 E_long = -31742.4111 Press = -1875.4813 -Volume = 11274.2162 ----------------- Step 1335000 ----- CPU = 7255.2839 (sec) ---------------- -TotEng = -3379.5408 KinEng = 620.2135 Temp = 287.3878 -PotEng = -3999.7543 E_bond = 0.7096 E_angle = 1.2435 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.8161 -E_coul = 26991.7451 E_long = -31742.2687 Press = -385.1466 -Volume = 11005.2815 ----------------- Step 1340000 ----- CPU = 7282.7850 (sec) ---------------- -TotEng = -3342.6837 KinEng = 615.6947 Temp = 285.2940 -PotEng = -3958.3785 E_bond = 1.3046 E_angle = 0.2929 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 677.7517 -E_coul = 27103.2124 E_long = -31740.9400 Press = -1508.7013 -Volume = 11084.7566 ----------------- Step 1345000 ----- CPU = 7310.2420 (sec) ---------------- -TotEng = -3254.9318 KinEng = 641.8017 Temp = 297.3911 -PotEng = -3896.7335 E_bond = 0.4114 E_angle = 1.3944 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.5930 -E_coul = 27113.6942 E_long = -31740.8265 Press = 85.3338 -Volume = 11105.3733 ----------------- Step 1350000 ----- CPU = 7337.9602 (sec) ---------------- -TotEng = -3353.8719 KinEng = 623.4506 Temp = 288.8878 -PotEng = -3977.3225 E_bond = 0.3949 E_angle = 2.2115 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.6491 -E_coul = 26981.3783 E_long = -31738.9563 Press = 393.6827 -Volume = 10803.9330 ----------------- Step 1355000 ----- CPU = 7365.7517 (sec) ---------------- -TotEng = -3325.7905 KinEng = 644.2732 Temp = 298.5363 -PotEng = -3970.0637 E_bond = 1.1333 E_angle = 0.9280 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.7748 -E_coul = 27005.6327 E_long = -31740.5324 Press = 189.4937 -Volume = 10958.5523 ----------------- Step 1360000 ----- CPU = 7393.1114 (sec) ---------------- -TotEng = -3217.7528 KinEng = 665.2754 Temp = 308.2681 -PotEng = -3883.0283 E_bond = 0.2456 E_angle = 2.5143 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.8235 -E_coul = 27074.7950 E_long = -31741.4068 Press = 1267.1332 -Volume = 11096.0444 ----------------- Step 1365000 ----- CPU = 7421.4876 (sec) ---------------- -TotEng = -3309.0672 KinEng = 657.0867 Temp = 304.4737 -PotEng = -3966.1539 E_bond = 1.0764 E_angle = 2.5280 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.1531 -E_coul = 27026.3574 E_long = -31743.2688 Press = 260.0508 -Volume = 10885.6848 ----------------- Step 1370000 ----- CPU = 7448.9055 (sec) ---------------- -TotEng = -3275.1721 KinEng = 633.6952 Temp = 293.6348 -PotEng = -3908.8673 E_bond = 0.6948 E_angle = 1.8737 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.2418 -E_coul = 27136.3623 E_long = -31741.0399 Press = -744.9744 -Volume = 11058.0309 ----------------- Step 1375000 ----- CPU = 7476.8787 (sec) ---------------- -TotEng = -3288.6133 KinEng = 674.6234 Temp = 312.5997 -PotEng = -3963.2367 E_bond = 0.3221 E_angle = 1.3543 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.2978 -E_coul = 27022.4542 E_long = -31742.6652 Press = 414.0321 -Volume = 10907.3052 ----------------- Step 1380000 ----- CPU = 7504.7890 (sec) ---------------- -TotEng = -3300.0933 KinEng = 657.6485 Temp = 304.7340 -PotEng = -3957.7418 E_bond = 1.2502 E_angle = 2.1792 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.7074 -E_coul = 27019.1938 E_long = -31743.0723 Press = 496.9406 -Volume = 10814.6858 ----------------- Step 1385000 ----- CPU = 7531.7434 (sec) ---------------- -TotEng = -3319.5000 KinEng = 635.0022 Temp = 294.2404 -PotEng = -3954.5022 E_bond = 0.5196 E_angle = 1.3701 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.0025 -E_coul = 27062.0784 E_long = -31743.4728 Press = -308.8739 -Volume = 11112.3503 ----------------- Step 1390000 ----- CPU = 7559.1348 (sec) ---------------- -TotEng = -3318.3020 KinEng = 643.8400 Temp = 298.3356 -PotEng = -3962.1420 E_bond = 1.1680 E_angle = 1.1490 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.4492 -E_coul = 27054.9531 E_long = -31740.8614 Press = -473.0017 -Volume = 10942.5218 ----------------- Step 1395000 ----- CPU = 7586.5811 (sec) ---------------- -TotEng = -3239.3674 KinEng = 643.7258 Temp = 298.2827 -PotEng = -3883.0932 E_bond = 0.2258 E_angle = 1.4860 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 680.9650 -E_coul = 27175.4138 E_long = -31741.1838 Press = -839.8894 -Volume = 11113.0638 +---------------- Step 1300000 ----- CPU = 13776.8430 (sec) ---------------- +TotEng = -3321.6480 KinEng = 646.8657 Temp = 299.7376 +PotEng = -3968.5137 E_bond = 0.8177 E_angle = 0.8770 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.3898 +E_coul = 27069.5036 E_long = -31790.1017 Press = -32.5583 +Volume = 10948.9802 +---------------- Step 1305000 ----- CPU = 13827.6685 (sec) ---------------- +TotEng = -3319.8377 KinEng = 623.0280 Temp = 288.6920 +PotEng = -3942.8658 E_bond = 0.1130 E_angle = 1.6784 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.9540 +E_coul = 27105.2517 E_long = -31789.8629 Press = -91.4352 +Volume = 11036.9573 +---------------- Step 1310000 ----- CPU = 13878.0736 (sec) ---------------- +TotEng = -3281.3536 KinEng = 642.9095 Temp = 297.9044 +PotEng = -3924.2631 E_bond = 0.4002 E_angle = 1.5112 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.5152 +E_coul = 27160.5249 E_long = -31792.2146 Press = -512.8431 +Volume = 10898.9240 +---------------- Step 1315000 ----- CPU = 13928.4908 (sec) ---------------- +TotEng = -3350.3880 KinEng = 617.6906 Temp = 286.2188 +PotEng = -3968.0786 E_bond = 0.5968 E_angle = 1.1403 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.0144 +E_coul = 27034.2095 E_long = -31783.0396 Press = 353.7070 +Volume = 11136.4052 +---------------- Step 1320000 ----- CPU = 13979.0717 (sec) ---------------- +TotEng = -3313.1777 KinEng = 606.5544 Temp = 281.0586 +PotEng = -3919.7321 E_bond = 0.4877 E_angle = 0.6819 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.7117 +E_coul = 27169.9763 E_long = -31784.5898 Press = -700.0487 +Volume = 10889.7877 +---------------- Step 1325000 ----- CPU = 14035.3006 (sec) ---------------- +TotEng = -3305.3461 KinEng = 647.0726 Temp = 299.8335 +PotEng = -3952.4187 E_bond = 0.9115 E_angle = 1.9705 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.0824 +E_coul = 27062.9280 E_long = -31786.3111 Press = 574.4174 +Volume = 10764.4057 +---------------- Step 1330000 ----- CPU = 14090.4048 (sec) ---------------- +TotEng = -3327.6654 KinEng = 618.5120 Temp = 286.5994 +PotEng = -3946.1774 E_bond = 0.9704 E_angle = 1.3114 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.2318 +E_coul = 27147.9869 E_long = -31786.6779 Press = -814.2627 +Volume = 10986.7334 +---------------- Step 1335000 ----- CPU = 14146.2610 (sec) ---------------- +TotEng = -3314.6029 KinEng = 658.4166 Temp = 305.0900 +PotEng = -3973.0195 E_bond = 0.7976 E_angle = 1.7159 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.4581 +E_coul = 27117.7722 E_long = -31790.7633 Press = -822.9183 +Volume = 10877.3485 +---------------- Step 1340000 ----- CPU = 14200.6436 (sec) ---------------- +TotEng = -3299.3356 KinEng = 657.7791 Temp = 304.7945 +PotEng = -3957.1147 E_bond = 1.1083 E_angle = 0.9294 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.5528 +E_coul = 27109.8847 E_long = -31790.5899 Press = -261.0319 +Volume = 10989.2763 +---------------- Step 1345000 ----- CPU = 14255.0548 (sec) ---------------- +TotEng = -3302.6584 KinEng = 632.3764 Temp = 293.0237 +PotEng = -3935.0348 E_bond = 0.4296 E_angle = 2.6252 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.6121 +E_coul = 27120.8340 E_long = -31790.5357 Press = -143.5464 +Volume = 10881.6753 +---------------- Step 1350000 ----- CPU = 14311.8973 (sec) ---------------- +TotEng = -3330.7799 KinEng = 631.0968 Temp = 292.4308 +PotEng = -3961.8767 E_bond = 0.5033 E_angle = 2.3614 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.2036 +E_coul = 27107.5296 E_long = -31790.4745 Press = -797.7266 +Volume = 11175.3592 +---------------- Step 1355000 ----- CPU = 14366.9623 (sec) ---------------- +TotEng = -3305.2266 KinEng = 666.1170 Temp = 308.6581 +PotEng = -3971.3436 E_bond = 0.3713 E_angle = 1.5838 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.3037 +E_coul = 27073.7658 E_long = -31787.3682 Press = -513.0996 +Volume = 11172.3515 +---------------- Step 1360000 ----- CPU = 14422.5546 (sec) ---------------- +TotEng = -3351.9109 KinEng = 626.1190 Temp = 290.1242 +PotEng = -3978.0299 E_bond = 0.4412 E_angle = 2.7623 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 801.8199 +E_coul = 27006.7123 E_long = -31789.7655 Press = 869.3099 +Volume = 10961.2347 +---------------- Step 1365000 ----- CPU = 14478.4114 (sec) ---------------- +TotEng = -3307.4043 KinEng = 638.2493 Temp = 295.7451 +PotEng = -3945.6537 E_bond = 0.4697 E_angle = 2.0788 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.0866 +E_coul = 27109.3652 E_long = -31790.6540 Press = 80.6579 +Volume = 10893.2776 +---------------- Step 1370000 ----- CPU = 14533.2177 (sec) ---------------- +TotEng = -3294.7371 KinEng = 642.8158 Temp = 297.8610 +PotEng = -3937.5528 E_bond = 0.9157 E_angle = 2.7963 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.3182 +E_coul = 27166.1930 E_long = -31789.7760 Press = -1174.0647 +Volume = 11118.2477 +---------------- Step 1375000 ----- CPU = 14589.0514 (sec) ---------------- +TotEng = -3296.2484 KinEng = 633.8685 Temp = 293.7151 +PotEng = -3930.1168 E_bond = 0.4858 E_angle = 2.7156 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.4561 +E_coul = 27107.6459 E_long = -31793.4203 Press = 228.1371 +Volume = 11018.0266 +---------------- Step 1380000 ----- CPU = 14642.8374 (sec) ---------------- +TotEng = -3298.0451 KinEng = 670.0135 Temp = 310.4636 +PotEng = -3968.0586 E_bond = 1.1503 E_angle = 2.7881 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.0256 +E_coul = 27043.4166 E_long = -31788.4392 Press = 300.7269 +Volume = 11090.4714 +---------------- Step 1385000 ----- CPU = 14697.4423 (sec) ---------------- +TotEng = -3239.1597 KinEng = 663.6200 Temp = 307.5011 +PotEng = -3902.7797 E_bond = 0.2580 E_angle = 3.4327 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.4510 +E_coul = 27170.1079 E_long = -31789.0293 Press = -87.9011 +Volume = 10910.7064 +---------------- Step 1390000 ----- CPU = 14751.9482 (sec) ---------------- +TotEng = -3299.2791 KinEng = 658.1826 Temp = 304.9815 +PotEng = -3957.4617 E_bond = 0.1277 E_angle = 3.8910 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.3072 +E_coul = 27064.2504 E_long = -31788.0379 Press = 244.9563 +Volume = 10960.0833 +---------------- Step 1395000 ----- CPU = 14806.9261 (sec) ---------------- +TotEng = -3222.8583 KinEng = 656.0376 Temp = 303.9876 +PotEng = -3878.8959 E_bond = 0.1238 E_angle = 3.7461 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.7134 +E_coul = 27172.4780 E_long = -31789.9572 Press = 846.0042 +Volume = 10727.7675 adapt lambda = 0.7 q1 = -0.168 q2 = 0.042 ----------------- Step 1400000 ----- CPU = 7613.7431 (sec) ---------------- -TotEng = -3337.7955 KinEng = 637.1956 Temp = 295.2568 -PotEng = -3974.9912 E_bond = 0.8375 E_angle = 1.7703 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.1046 -E_coul = 26993.2408 E_long = -31740.9443 Press = 349.6955 -Volume = 10980.2158 ----------------- Step 1405000 ----- CPU = 7639.9649 (sec) ---------------- -TotEng = -3295.4581 KinEng = 641.5477 Temp = 297.2734 -PotEng = -3937.0059 E_bond = 1.0666 E_angle = 0.9415 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.1260 -E_coul = 27069.7397 E_long = -31742.8797 Press = 372.2692 -Volume = 10779.2018 ----------------- Step 1410000 ----- CPU = 7666.0652 (sec) ---------------- -TotEng = -3262.0895 KinEng = 653.9556 Temp = 303.0229 -PotEng = -3916.0451 E_bond = 0.5347 E_angle = 1.5145 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.7181 -E_coul = 27094.0218 E_long = -31740.8342 Press = -258.1934 -Volume = 11108.8752 ----------------- Step 1415000 ----- CPU = 7691.9044 (sec) ---------------- -TotEng = -3246.9479 KinEng = 666.6781 Temp = 308.9181 -PotEng = -3913.6260 E_bond = 0.6594 E_angle = 2.6786 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.0275 -E_coul = 27107.2779 E_long = -31741.2694 Press = -10.4779 -Volume = 10979.6389 ----------------- Step 1420000 ----- CPU = 7718.3640 (sec) ---------------- -TotEng = -3272.3248 KinEng = 686.1649 Temp = 317.9477 -PotEng = -3958.4898 E_bond = 0.9351 E_angle = 1.2596 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.2028 -E_coul = 27017.2667 E_long = -31743.1540 Press = 417.9996 -Volume = 11046.4489 ----------------- Step 1425000 ----- CPU = 7746.2967 (sec) ---------------- -TotEng = -3325.6657 KinEng = 624.9324 Temp = 289.5744 -PotEng = -3950.5981 E_bond = 0.2500 E_angle = 1.8376 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.3781 -E_coul = 27054.8231 E_long = -31742.8868 Press = 428.9249 -Volume = 10659.0913 ----------------- Step 1430000 ----- CPU = 7773.6047 (sec) ---------------- -TotEng = -3258.6240 KinEng = 670.8535 Temp = 310.8528 -PotEng = -3929.4775 E_bond = 0.5970 E_angle = 0.9294 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.1838 -E_coul = 27078.8052 E_long = -31740.9930 Press = -293.1907 -Volume = 11318.5857 ----------------- Step 1435000 ----- CPU = 7801.1324 (sec) ---------------- -TotEng = -3342.8828 KinEng = 614.9354 Temp = 284.9421 -PotEng = -3957.8181 E_bond = 0.8371 E_angle = 0.6746 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.8162 -E_coul = 27053.6670 E_long = -31743.8130 Press = 418.5909 -Volume = 10642.6422 ----------------- Step 1440000 ----- CPU = 7828.9273 (sec) ---------------- -TotEng = -3259.5780 KinEng = 633.6444 Temp = 293.6113 -PotEng = -3893.2224 E_bond = 1.8787 E_angle = 0.7920 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.9942 -E_coul = 27134.2148 E_long = -31743.1021 Press = -33.5964 -Volume = 11150.5285 ----------------- Step 1445000 ----- CPU = 7856.7135 (sec) ---------------- -TotEng = -3318.8487 KinEng = 656.4507 Temp = 304.1790 -PotEng = -3975.2994 E_bond = 0.5759 E_angle = 0.6426 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.3072 -E_coul = 27019.3479 E_long = -31741.1729 Press = -119.3736 -Volume = 11075.0817 ----------------- Step 1450000 ----- CPU = 7884.0803 (sec) ---------------- -TotEng = -3328.2958 KinEng = 659.7781 Temp = 305.7208 -PotEng = -3988.0739 E_bond = 1.2488 E_angle = 2.2241 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.2080 -E_coul = 27010.1902 E_long = -31739.9450 Press = -641.6638 -Volume = 11073.6466 ----------------- Step 1455000 ----- CPU = 7911.1412 (sec) ---------------- -TotEng = -3328.6969 KinEng = 653.2047 Temp = 302.6749 -PotEng = -3981.9016 E_bond = 0.7461 E_angle = 1.9842 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.7060 -E_coul = 27011.9628 E_long = -31744.3007 Press = -100.6374 -Volume = 10926.9422 ----------------- Step 1460000 ----- CPU = 7938.6505 (sec) ---------------- -TotEng = -3263.7893 KinEng = 631.4495 Temp = 292.5942 -PotEng = -3895.2388 E_bond = 0.4090 E_angle = 1.2068 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.5716 -E_coul = 27063.7415 E_long = -31743.1678 Press = 950.0470 -Volume = 11196.3940 ----------------- Step 1465000 ----- CPU = 7965.5022 (sec) ---------------- -TotEng = -3342.7870 KinEng = 625.7111 Temp = 289.9352 -PotEng = -3968.4981 E_bond = 0.7276 E_angle = 1.7130 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.1035 -E_coul = 27023.0020 E_long = -31743.0442 Press = 35.5848 -Volume = 10906.6911 ----------------- Step 1470000 ----- CPU = 7992.9626 (sec) ---------------- -TotEng = -3278.4986 KinEng = 630.0354 Temp = 291.9390 -PotEng = -3908.5339 E_bond = 0.7919 E_angle = 1.7751 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.7906 -E_coul = 27084.3975 E_long = -31740.2891 Press = -317.5109 -Volume = 11427.1024 ----------------- Step 1475000 ----- CPU = 8021.1302 (sec) ---------------- -TotEng = -3380.6273 KinEng = 639.3194 Temp = 296.2409 -PotEng = -4019.9467 E_bond = 0.5352 E_angle = 2.7005 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 815.9826 -E_coul = 26899.6283 E_long = -31738.7933 Press = 447.1146 -Volume = 11230.3227 ----------------- Step 1480000 ----- CPU = 8048.5231 (sec) ---------------- -TotEng = -3414.8441 KinEng = 626.6257 Temp = 290.3590 -PotEng = -4041.4698 E_bond = 0.2896 E_angle = 2.5661 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.4202 -E_coul = 26908.0253 E_long = -31743.7711 Press = 556.1708 -Volume = 10866.7661 ----------------- Step 1485000 ----- CPU = 8075.9378 (sec) ---------------- -TotEng = -3296.4528 KinEng = 658.8590 Temp = 305.2949 -PotEng = -3955.3118 E_bond = 1.3459 E_angle = 0.9571 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.0921 -E_coul = 26990.9891 E_long = -31741.6960 Press = 1448.8294 -Volume = 10806.8348 ----------------- Step 1490000 ----- CPU = 8103.6033 (sec) ---------------- -TotEng = -3283.4419 KinEng = 668.7475 Temp = 309.8770 -PotEng = -3952.1894 E_bond = 1.2833 E_angle = 2.2137 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.2051 -E_coul = 27046.5012 E_long = -31742.3927 Press = 628.9855 -Volume = 10718.0288 ----------------- Step 1495000 ----- CPU = 8131.3398 (sec) ---------------- -TotEng = -3249.3485 KinEng = 652.1038 Temp = 302.1648 -PotEng = -3901.4523 E_bond = 0.7830 E_angle = 1.3550 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.8364 -E_coul = 27089.7113 E_long = -31742.1380 Press = 130.3557 -Volume = 11122.7210 +---------------- Step 1400000 ----- CPU = 14861.4645 (sec) ---------------- +TotEng = -3269.6812 KinEng = 647.3587 Temp = 299.9661 +PotEng = -3917.0399 E_bond = 1.9087 E_angle = 2.8773 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.5719 +E_coul = 27140.2906 E_long = -31786.6885 Press = -550.2613 +Volume = 11001.7790 +---------------- Step 1405000 ----- CPU = 14912.4437 (sec) ---------------- +TotEng = -3346.8807 KinEng = 653.2341 Temp = 302.6885 +PotEng = -4000.1148 E_bond = 0.7037 E_angle = 3.2854 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.5089 +E_coul = 27006.4108 E_long = -31791.0236 Press = 623.4440 +Volume = 10892.3807 +---------------- Step 1410000 ----- CPU = 14963.3539 (sec) ---------------- +TotEng = -3260.1744 KinEng = 669.4664 Temp = 310.2101 +PotEng = -3929.6408 E_bond = 0.0948 E_angle = 3.9410 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.1388 +E_coul = 27079.7746 E_long = -31788.5899 Press = 646.2887 +Volume = 11104.6756 +---------------- Step 1415000 ----- CPU = 15013.2238 (sec) ---------------- +TotEng = -3270.8132 KinEng = 666.7085 Temp = 308.9321 +PotEng = -3937.5217 E_bond = 1.6469 E_angle = 1.6193 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.8946 +E_coul = 27135.8132 E_long = -31789.4956 Press = -797.7315 +Volume = 11013.9841 +---------------- Step 1420000 ----- CPU = 15063.1565 (sec) ---------------- +TotEng = -3302.7831 KinEng = 676.4333 Temp = 313.4383 +PotEng = -3979.2164 E_bond = 1.9743 E_angle = 2.3670 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.1703 +E_coul = 27090.3546 E_long = -31791.0827 Press = -687.0794 +Volume = 10957.9493 +---------------- Step 1425000 ----- CPU = 15118.8723 (sec) ---------------- +TotEng = -3281.8301 KinEng = 619.7601 Temp = 287.1777 +PotEng = -3901.5902 E_bond = 0.3814 E_angle = 2.0553 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 680.5081 +E_coul = 27204.7143 E_long = -31789.2494 Press = -631.3984 +Volume = 10888.7728 +---------------- Step 1430000 ----- CPU = 15172.6647 (sec) ---------------- +TotEng = -3320.3182 KinEng = 650.8550 Temp = 301.5861 +PotEng = -3971.1732 E_bond = 0.8009 E_angle = 0.7620 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.8159 +E_coul = 27056.5002 E_long = -31789.0523 Press = -93.0277 +Volume = 11219.9092 +---------------- Step 1435000 ----- CPU = 15225.1538 (sec) ---------------- +TotEng = -3239.8807 KinEng = 633.5551 Temp = 293.5699 +PotEng = -3873.4358 E_bond = 1.4649 E_angle = 1.7433 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.4270 +E_coul = 27146.8061 E_long = -31788.8770 Press = 793.3144 +Volume = 11242.5890 +---------------- Step 1440000 ----- CPU = 15279.1013 (sec) ---------------- +TotEng = -3276.7984 KinEng = 638.3550 Temp = 295.7940 +PotEng = -3915.1534 E_bond = 0.5992 E_angle = 3.1616 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.0711 +E_coul = 27127.9896 E_long = -31790.9750 Press = 126.7113 +Volume = 11161.8241 +---------------- Step 1445000 ----- CPU = 15333.4795 (sec) ---------------- +TotEng = -3363.1190 KinEng = 630.8634 Temp = 292.3226 +PotEng = -3993.9824 E_bond = 1.4133 E_angle = 2.0890 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.8875 +E_coul = 27049.1570 E_long = -31792.5293 Press = -681.4970 +Volume = 11146.2994 +---------------- Step 1450000 ----- CPU = 15388.0554 (sec) ---------------- +TotEng = -3343.7654 KinEng = 634.4131 Temp = 293.9675 +PotEng = -3978.1785 E_bond = 0.7532 E_angle = 2.5620 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.3602 +E_coul = 27054.4603 E_long = -31791.3142 Press = 36.9465 +Volume = 10974.1857 +---------------- Step 1455000 ----- CPU = 15442.7232 (sec) ---------------- +TotEng = -3350.5305 KinEng = 628.9213 Temp = 291.4228 +PotEng = -3979.4519 E_bond = 0.3162 E_angle = 1.6727 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.2243 +E_coul = 27065.5812 E_long = -31788.2463 Press = -63.2590 +Volume = 10969.0691 +---------------- Step 1460000 ----- CPU = 15497.1214 (sec) ---------------- +TotEng = -3266.8435 KinEng = 672.2209 Temp = 311.4864 +PotEng = -3939.0644 E_bond = 0.8068 E_angle = 3.0546 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.8066 +E_coul = 27122.9118 E_long = -31787.6441 Press = -381.2844 +Volume = 11011.7387 +---------------- Step 1465000 ----- CPU = 15552.5186 (sec) ---------------- +TotEng = -3280.0231 KinEng = 653.2214 Temp = 302.6826 +PotEng = -3933.2444 E_bond = 0.3462 E_angle = 0.4914 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.1351 +E_coul = 27133.1941 E_long = -31787.4112 Press = -736.6832 +Volume = 11127.9101 +---------------- Step 1470000 ----- CPU = 15606.5313 (sec) ---------------- +TotEng = -3312.4636 KinEng = 651.0978 Temp = 301.6986 +PotEng = -3963.5613 E_bond = 1.1106 E_angle = 3.3133 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.2730 +E_coul = 27022.2917 E_long = -31787.5500 Press = 927.6845 +Volume = 10964.0544 +---------------- Step 1475000 ----- CPU = 15661.4325 (sec) ---------------- +TotEng = -3263.5507 KinEng = 647.8129 Temp = 300.1765 +PotEng = -3911.3636 E_bond = 1.4912 E_angle = 2.6568 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 673.1199 +E_coul = 27204.1926 E_long = -31792.8242 Press = -1492.5307 +Volume = 11171.4898 +---------------- Step 1480000 ----- CPU = 15717.1419 (sec) ---------------- +TotEng = -3260.1209 KinEng = 678.0353 Temp = 314.1807 +PotEng = -3938.1562 E_bond = 1.2107 E_angle = 1.9329 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.9800 +E_coul = 27100.8151 E_long = -31789.0949 Press = 958.9255 +Volume = 10647.1271 +---------------- Step 1485000 ----- CPU = 15771.8053 (sec) ---------------- +TotEng = -3349.6194 KinEng = 619.2828 Temp = 286.9566 +PotEng = -3968.9023 E_bond = 1.3829 E_angle = 1.8557 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.5568 +E_coul = 27027.8561 E_long = -31788.5538 Press = 527.6567 +Volume = 11048.2329 +---------------- Step 1490000 ----- CPU = 15826.3539 (sec) ---------------- +TotEng = -3333.7489 KinEng = 632.4927 Temp = 293.0776 +PotEng = -3966.2416 E_bond = 1.0831 E_angle = 0.4771 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.6380 +E_coul = 27033.6445 E_long = -31791.0842 Press = 1019.3466 +Volume = 10982.4433 +---------------- Step 1495000 ----- CPU = 15880.6528 (sec) ---------------- +TotEng = -3292.8415 KinEng = 642.8206 Temp = 297.8632 +PotEng = -3935.6621 E_bond = 2.3123 E_angle = 1.2462 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.0809 +E_coul = 27065.7845 E_long = -31787.0861 Press = 216.2180 +Volume = 11174.0313 adapt lambda = 0.75 q1 = -0.18 q2 = 0.045 ----------------- Step 1500000 ----- CPU = 8158.7206 (sec) ---------------- -TotEng = -3345.1650 KinEng = 632.5554 Temp = 293.1066 -PotEng = -3977.7203 E_bond = 0.5328 E_angle = 1.2104 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.8100 -E_coul = 27021.6915 E_long = -31744.9649 Press = 185.6905 -Volume = 10827.0834 ----------------- Step 1505000 ----- CPU = 8184.6527 (sec) ---------------- -TotEng = -3356.8611 KinEng = 638.5133 Temp = 295.8674 -PotEng = -3995.3744 E_bond = 0.3164 E_angle = 1.4629 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.4904 -E_coul = 26994.2269 E_long = -31741.8709 Press = -274.9885 -Volume = 11011.3832 ----------------- Step 1510000 ----- CPU = 8210.3296 (sec) ---------------- -TotEng = -3264.7092 KinEng = 657.5692 Temp = 304.6973 -PotEng = -3922.2784 E_bond = 0.3041 E_angle = 2.4702 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.2806 -E_coul = 27111.5082 E_long = -31742.8414 Press = -187.9682 -Volume = 10927.1372 ----------------- Step 1515000 ----- CPU = 8235.8421 (sec) ---------------- -TotEng = -3339.9994 KinEng = 626.8422 Temp = 290.4593 -PotEng = -3966.8416 E_bond = 0.5534 E_angle = 2.0982 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.8584 -E_coul = 27026.1277 E_long = -31740.4793 Press = 100.8718 -Volume = 10840.9880 ----------------- Step 1520000 ----- CPU = 8261.7904 (sec) ---------------- -TotEng = -3272.2512 KinEng = 642.9603 Temp = 297.9280 -PotEng = -3915.2115 E_bond = 1.2007 E_angle = 1.3120 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.5660 -E_coul = 27052.8958 E_long = -31743.1859 Press = 823.5532 -Volume = 11016.7914 ----------------- Step 1525000 ----- CPU = 8289.5561 (sec) ---------------- -TotEng = -3321.9500 KinEng = 643.5047 Temp = 298.1802 -PotEng = -3965.4547 E_bond = 0.5927 E_angle = 0.3605 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 804.0272 -E_coul = 26971.4148 E_long = -31741.8498 Press = 772.5237 -Volume = 11110.3218 ----------------- Step 1530000 ----- CPU = 8317.6469 (sec) ---------------- -TotEng = -3360.6554 KinEng = 636.2195 Temp = 294.8045 -PotEng = -3996.8750 E_bond = 0.7981 E_angle = 0.5705 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.3867 -E_coul = 26980.3214 E_long = -31743.9517 Press = -152.3108 -Volume = 11006.4919 ----------------- Step 1535000 ----- CPU = 8344.7965 (sec) ---------------- -TotEng = -3313.1967 KinEng = 666.6414 Temp = 308.9011 -PotEng = -3979.8381 E_bond = 1.1262 E_angle = 0.9562 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.8698 -E_coul = 27023.3331 E_long = -31742.1234 Press = -408.2659 -Volume = 11068.0187 ----------------- Step 1540000 ----- CPU = 8372.5150 (sec) ---------------- -TotEng = -3237.3802 KinEng = 658.2338 Temp = 305.0052 -PotEng = -3895.6140 E_bond = 0.4659 E_angle = 2.7845 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 665.5999 -E_coul = 27173.4730 E_long = -31737.9372 Press = -736.6780 -Volume = 10898.2196 ----------------- Step 1545000 ----- CPU = 8400.3663 (sec) ---------------- -TotEng = -3307.2401 KinEng = 623.6958 Temp = 289.0014 -PotEng = -3930.9359 E_bond = 1.3150 E_angle = 1.6111 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.5992 -E_coul = 27052.9134 E_long = -31742.3747 Press = 781.1830 -Volume = 10805.5328 ----------------- Step 1550000 ----- CPU = 8427.5006 (sec) ---------------- -TotEng = -3320.8660 KinEng = 638.9799 Temp = 296.0836 -PotEng = -3959.8460 E_bond = 0.6301 E_angle = 2.1943 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.7784 -E_coul = 27060.8622 E_long = -31741.3109 Press = -538.9203 -Volume = 10821.1122 ----------------- Step 1555000 ----- CPU = 8454.6598 (sec) ---------------- -TotEng = -3265.6755 KinEng = 664.3541 Temp = 307.8412 -PotEng = -3930.0296 E_bond = 0.4226 E_angle = 1.9918 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.9651 -E_coul = 27084.8721 E_long = -31742.2811 Press = -102.8115 -Volume = 10907.7282 ----------------- Step 1560000 ----- CPU = 8482.0728 (sec) ---------------- -TotEng = -3273.1593 KinEng = 646.0304 Temp = 299.3506 -PotEng = -3919.1897 E_bond = 1.1588 E_angle = 1.1648 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.6872 -E_coul = 27078.6705 E_long = -31740.8711 Press = -80.2086 -Volume = 11024.3450 ----------------- Step 1565000 ----- CPU = 8509.7071 (sec) ---------------- -TotEng = -3270.6208 KinEng = 653.2085 Temp = 302.6767 -PotEng = -3923.8292 E_bond = 0.2792 E_angle = 2.7830 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.6908 -E_coul = 27037.1409 E_long = -31741.7231 Press = 876.2949 -Volume = 10910.6870 ----------------- Step 1570000 ----- CPU = 8536.8010 (sec) ---------------- -TotEng = -3325.9349 KinEng = 646.3388 Temp = 299.4935 -PotEng = -3972.2736 E_bond = 0.7875 E_angle = 0.5667 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.1741 -E_coul = 26982.3365 E_long = -31743.1385 Press = 425.8262 -Volume = 11124.1749 ----------------- Step 1575000 ----- CPU = 8563.9276 (sec) ---------------- -TotEng = -3311.5706 KinEng = 642.8058 Temp = 297.8564 -PotEng = -3954.3764 E_bond = 0.6817 E_angle = 0.7578 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.0048 -E_coul = 27096.4970 E_long = -31740.3177 Press = -1382.2522 -Volume = 11027.7746 ----------------- Step 1580000 ----- CPU = 8591.4251 (sec) ---------------- -TotEng = -3281.9540 KinEng = 684.2291 Temp = 317.0507 -PotEng = -3966.1831 E_bond = 0.5997 E_angle = 0.7839 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.0730 -E_coul = 27043.3525 E_long = -31738.9923 Press = -779.9540 -Volume = 11213.6112 ----------------- Step 1585000 ----- CPU = 8619.6780 (sec) ---------------- -TotEng = -3242.8287 KinEng = 648.0810 Temp = 300.3008 -PotEng = -3890.9097 E_bond = 0.7124 E_angle = 0.5087 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 662.8121 -E_coul = 27185.8677 E_long = -31740.8105 Press = -1184.0377 -Volume = 11293.3578 ----------------- Step 1590000 ----- CPU = 8647.2071 (sec) ---------------- -TotEng = -3277.3748 KinEng = 666.6508 Temp = 308.9054 -PotEng = -3944.0256 E_bond = 0.1946 E_angle = 0.5970 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.9631 -E_coul = 27075.3094 E_long = -31742.0898 Press = -449.0253 -Volume = 11087.0834 ----------------- Step 1595000 ----- CPU = 8674.7155 (sec) ---------------- -TotEng = -3263.4050 KinEng = 649.7336 Temp = 301.0665 -PotEng = -3913.1386 E_bond = 0.8400 E_angle = 2.7077 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.8821 -E_coul = 27100.9041 E_long = -31742.4725 Press = 126.2520 -Volume = 10877.9606 +---------------- Step 1500000 ----- CPU = 15935.4116 (sec) ---------------- +TotEng = -3253.8512 KinEng = 642.0039 Temp = 297.4848 +PotEng = -3895.8551 E_bond = 0.7898 E_angle = 1.8483 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.8795 +E_coul = 27161.0195 E_long = -31790.3921 Press = 100.4350 +Volume = 11183.3393 +---------------- Step 1505000 ----- CPU = 15987.4114 (sec) ---------------- +TotEng = -3372.2456 KinEng = 622.6435 Temp = 288.5138 +PotEng = -3994.8890 E_bond = 0.2947 E_angle = 0.3971 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.1355 +E_coul = 27074.6368 E_long = -31786.3532 Press = -690.9442 +Volume = 10801.7604 +---------------- Step 1510000 ----- CPU = 16039.3985 (sec) ---------------- +TotEng = -3289.5771 KinEng = 649.6323 Temp = 301.0196 +PotEng = -3939.2094 E_bond = 0.8445 E_angle = 1.9723 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.5314 +E_coul = 27068.4306 E_long = -31785.9882 Press = 742.7641 +Volume = 11048.4412 +---------------- Step 1515000 ----- CPU = 16091.0217 (sec) ---------------- +TotEng = -3391.7089 KinEng = 596.1450 Temp = 276.2352 +PotEng = -3987.8539 E_bond = 0.9053 E_angle = 2.6316 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.5806 +E_coul = 27057.9264 E_long = -31789.8979 Press = -210.8323 +Volume = 10921.1315 +---------------- Step 1520000 ----- CPU = 16142.7605 (sec) ---------------- +TotEng = -3295.8478 KinEng = 644.7565 Temp = 298.7603 +PotEng = -3940.6043 E_bond = 0.6540 E_angle = 1.7050 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.0133 +E_coul = 27126.4924 E_long = -31790.4690 Press = -702.4609 +Volume = 11194.0331 +---------------- Step 1525000 ----- CPU = 16197.1077 (sec) ---------------- +TotEng = -3287.6453 KinEng = 663.7507 Temp = 307.5616 +PotEng = -3951.3960 E_bond = 2.0209 E_angle = 1.0455 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.0651 +E_coul = 27073.7163 E_long = -31790.2439 Press = 582.4588 +Volume = 10913.6111 +---------------- Step 1530000 ----- CPU = 16251.8640 (sec) ---------------- +TotEng = -3306.8587 KinEng = 691.3843 Temp = 320.3661 +PotEng = -3998.2429 E_bond = 1.2656 E_angle = 1.8074 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.4976 +E_coul = 27021.4672 E_long = -31788.2807 Press = 328.6464 +Volume = 10898.2857 +---------------- Step 1535000 ----- CPU = 16306.1663 (sec) ---------------- +TotEng = -3315.6627 KinEng = 652.4577 Temp = 302.3288 +PotEng = -3968.1204 E_bond = 1.4846 E_angle = 1.9827 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.9305 +E_coul = 27084.5440 E_long = -31788.0622 Press = 72.9274 +Volume = 10911.6507 +---------------- Step 1540000 ----- CPU = 16359.8783 (sec) ---------------- +TotEng = -3392.0238 KinEng = 627.5269 Temp = 290.7766 +PotEng = -4019.5508 E_bond = 1.1971 E_angle = 2.0675 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.4174 +E_coul = 27007.9088 E_long = -31790.1416 Press = -280.6430 +Volume = 11057.3044 +---------------- Step 1545000 ----- CPU = 16414.8887 (sec) ---------------- +TotEng = -3324.4160 KinEng = 632.3369 Temp = 293.0054 +PotEng = -3956.7529 E_bond = 0.4654 E_angle = 2.7653 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.9396 +E_coul = 27100.8028 E_long = -31790.7261 Press = -398.7744 +Volume = 10967.8646 +---------------- Step 1550000 ----- CPU = 16470.4878 (sec) ---------------- +TotEng = -3303.9838 KinEng = 652.7684 Temp = 302.4728 +PotEng = -3956.7522 E_bond = 0.7640 E_angle = 3.5934 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.1919 +E_coul = 27095.7623 E_long = -31791.0637 Press = -210.2118 +Volume = 10902.6009 +---------------- Step 1555000 ----- CPU = 16524.8609 (sec) ---------------- +TotEng = -3352.8875 KinEng = 607.7330 Temp = 281.6047 +PotEng = -3960.6205 E_bond = 0.7187 E_angle = 1.0299 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.3344 +E_coul = 27108.1226 E_long = -31786.8261 Press = -405.9740 +Volume = 10962.7913 +---------------- Step 1560000 ----- CPU = 16578.6556 (sec) ---------------- +TotEng = -3296.2056 KinEng = 650.1550 Temp = 301.2618 +PotEng = -3946.3606 E_bond = 1.1749 E_angle = 0.7320 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.5040 +E_coul = 27129.5792 E_long = -31788.3508 Press = -967.5566 +Volume = 11306.8648 +---------------- Step 1565000 ----- CPU = 16632.7021 (sec) ---------------- +TotEng = -3303.2815 KinEng = 636.6341 Temp = 294.9966 +PotEng = -3939.9157 E_bond = 0.3645 E_angle = 1.1484 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.2246 +E_coul = 27134.8280 E_long = -31790.4812 Press = -607.3587 +Volume = 11224.5961 +---------------- Step 1570000 ----- CPU = 16687.7596 (sec) ---------------- +TotEng = -3335.8073 KinEng = 630.1817 Temp = 292.0068 +PotEng = -3965.9890 E_bond = 0.9466 E_angle = 2.6699 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.0401 +E_coul = 27093.6645 E_long = -31789.3101 Press = -230.4578 +Volume = 10777.2797 +---------------- Step 1575000 ----- CPU = 16743.3508 (sec) ---------------- +TotEng = -3249.1458 KinEng = 634.5604 Temp = 294.0357 +PotEng = -3883.7062 E_bond = 2.3473 E_angle = 1.2997 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.4905 +E_coul = 27209.5952 E_long = -31791.4388 Press = -275.1468 +Volume = 10729.8234 +---------------- Step 1580000 ----- CPU = 16798.2486 (sec) ---------------- +TotEng = -3301.1768 KinEng = 667.1705 Temp = 309.1462 +PotEng = -3968.3473 E_bond = 0.7364 E_angle = 1.6666 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.1033 +E_coul = 27100.8210 E_long = -31789.6745 Press = -760.9792 +Volume = 10940.2534 +---------------- Step 1585000 ----- CPU = 16852.6778 (sec) ---------------- +TotEng = -3318.1284 KinEng = 657.8794 Temp = 304.8410 +PotEng = -3976.0077 E_bond = 1.8089 E_angle = 1.5036 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.4638 +E_coul = 27032.8795 E_long = -31789.6635 Press = 158.5110 +Volume = 11102.1394 +---------------- Step 1590000 ----- CPU = 16907.8044 (sec) ---------------- +TotEng = -3323.0564 KinEng = 610.8538 Temp = 283.0508 +PotEng = -3933.9103 E_bond = 1.0360 E_angle = 3.6069 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.1021 +E_coul = 27118.6653 E_long = -31787.3205 Press = 44.7839 +Volume = 10852.4126 +---------------- Step 1595000 ----- CPU = 16963.2378 (sec) ---------------- +TotEng = -3320.9120 KinEng = 670.5533 Temp = 310.7137 +PotEng = -3991.4653 E_bond = 0.4064 E_angle = 1.7033 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.2682 +E_coul = 27022.3304 E_long = -31791.1736 Press = 353.2450 +Volume = 11077.3378 adapt lambda = 0.8 q1 = -0.192 q2 = 0.048 ----------------- Step 1600000 ----- CPU = 8702.1745 (sec) ---------------- -TotEng = -3250.7396 KinEng = 669.7291 Temp = 310.3318 -PotEng = -3920.4687 E_bond = 0.6962 E_angle = 0.7018 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 650.5556 -E_coul = 27171.2796 E_long = -31743.7019 Press = -1665.9809 -Volume = 11195.9641 ----------------- Step 1605000 ----- CPU = 8728.1059 (sec) ---------------- -TotEng = -3282.0729 KinEng = 666.3034 Temp = 308.7445 -PotEng = -3948.3763 E_bond = 0.2207 E_angle = 0.9340 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.0397 -E_coul = 27048.7321 E_long = -31743.3027 Press = 245.5216 -Volume = 10827.5646 ----------------- Step 1610000 ----- CPU = 8754.0132 (sec) ---------------- -TotEng = -3220.3464 KinEng = 688.0942 Temp = 318.8416 -PotEng = -3908.4407 E_bond = 0.6464 E_angle = 1.0090 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.5504 -E_coul = 27140.8921 E_long = -31742.5385 Press = -583.0791 -Volume = 11056.1303 ----------------- Step 1615000 ----- CPU = 8780.1919 (sec) ---------------- -TotEng = -3297.6174 KinEng = 656.5300 Temp = 304.2158 -PotEng = -3954.1475 E_bond = 0.8971 E_angle = 0.5458 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.6595 -E_coul = 27041.0626 E_long = -31742.3124 Press = 179.0412 -Volume = 10993.8499 ----------------- Step 1620000 ----- CPU = 8805.9566 (sec) ---------------- -TotEng = -3338.7885 KinEng = 607.4102 Temp = 281.4552 -PotEng = -3946.1987 E_bond = 0.9123 E_angle = 2.1515 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.5335 -E_coul = 27043.0688 E_long = -31736.8648 Press = -241.5570 -Volume = 11227.9030 ----------------- Step 1625000 ----- CPU = 8832.8488 (sec) ---------------- -TotEng = -3294.0897 KinEng = 624.5277 Temp = 289.3869 -PotEng = -3918.6173 E_bond = 0.2604 E_angle = 2.2712 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.7590 -E_coul = 27082.0292 E_long = -31740.9371 Press = -47.3053 -Volume = 11112.4614 ----------------- Step 1630000 ----- CPU = 8861.0426 (sec) ---------------- -TotEng = -3317.2526 KinEng = 642.2928 Temp = 297.6187 -PotEng = -3959.5454 E_bond = 1.7470 E_angle = 1.2989 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.7558 -E_coul = 27041.5839 E_long = -31741.9311 Press = -365.1603 -Volume = 11121.2676 ----------------- Step 1635000 ----- CPU = 8888.7190 (sec) ---------------- -TotEng = -3356.6019 KinEng = 642.8444 Temp = 297.8743 -PotEng = -3999.4463 E_bond = 0.2590 E_angle = 1.2884 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.5352 -E_coul = 27051.3760 E_long = -31741.9049 Press = -1660.4330 -Volume = 11119.5193 ----------------- Step 1640000 ----- CPU = 8916.5475 (sec) ---------------- -TotEng = -3274.0205 KinEng = 614.2550 Temp = 284.6268 -PotEng = -3888.2754 E_bond = 0.5851 E_angle = 1.1279 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.7373 -E_coul = 27084.8478 E_long = -31743.5735 Press = 911.0706 -Volume = 11080.2210 ----------------- Step 1645000 ----- CPU = 8944.0001 (sec) ---------------- -TotEng = -3326.1006 KinEng = 656.0583 Temp = 303.9972 -PotEng = -3982.1589 E_bond = 0.7088 E_angle = 0.6643 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.3621 -E_coul = 27052.5062 E_long = -31745.4002 Press = -765.8215 -Volume = 10948.6464 ----------------- Step 1650000 ----- CPU = 8971.2351 (sec) ---------------- -TotEng = -3326.9195 KinEng = 640.8257 Temp = 296.9389 -PotEng = -3967.7452 E_bond = 2.1768 E_angle = 0.5854 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.2798 -E_coul = 26999.9878 E_long = -31740.7750 Press = 1164.6287 -Volume = 10668.2662 ----------------- Step 1655000 ----- CPU = 8999.2594 (sec) ---------------- -TotEng = -3294.1071 KinEng = 671.5255 Temp = 311.1642 -PotEng = -3965.6326 E_bond = 1.7074 E_angle = 1.7516 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.8796 -E_coul = 27057.2758 E_long = -31742.2470 Press = -703.7251 -Volume = 10975.0455 ----------------- Step 1660000 ----- CPU = 9027.0375 (sec) ---------------- -TotEng = -3283.6380 KinEng = 679.8785 Temp = 315.0347 -PotEng = -3963.5165 E_bond = 0.5767 E_angle = 1.6123 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.0242 -E_coul = 27020.3325 E_long = -31742.0622 Press = 459.7210 -Volume = 10962.7621 ----------------- Step 1665000 ----- CPU = 9054.4130 (sec) ---------------- -TotEng = -3376.6616 KinEng = 618.8926 Temp = 286.7758 -PotEng = -3995.5542 E_bond = 2.1128 E_angle = 1.2483 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.5957 -E_coul = 27032.5741 E_long = -31742.0851 Press = -1623.8570 -Volume = 11178.8228 ----------------- Step 1670000 ----- CPU = 9081.8358 (sec) ---------------- -TotEng = -3322.2957 KinEng = 627.3250 Temp = 290.6831 -PotEng = -3949.6207 E_bond = 1.0414 E_angle = 2.0675 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.1752 -E_coul = 27096.1217 E_long = -31742.0264 Press = -1104.9030 -Volume = 11131.2431 ----------------- Step 1675000 ----- CPU = 9109.5433 (sec) ---------------- -TotEng = -3386.8801 KinEng = 656.4844 Temp = 304.1946 -PotEng = -4043.3645 E_bond = 0.8850 E_angle = 3.7450 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 816.4161 -E_coul = 26877.9055 E_long = -31742.3161 Press = 819.2238 -Volume = 10749.2476 ----------------- Step 1680000 ----- CPU = 9136.6909 (sec) ---------------- -TotEng = -3291.9874 KinEng = 670.2096 Temp = 310.5544 -PotEng = -3962.1969 E_bond = 1.2786 E_angle = 1.6475 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.1291 -E_coul = 27020.4145 E_long = -31740.6667 Press = -11.7377 -Volume = 11114.0334 ----------------- Step 1685000 ----- CPU = 9163.9512 (sec) ---------------- -TotEng = -3289.1361 KinEng = 643.7646 Temp = 298.3006 -PotEng = -3932.9006 E_bond = 1.7181 E_angle = 3.6054 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.0999 -E_coul = 27056.5379 E_long = -31741.8620 Press = 388.2544 -Volume = 10712.9806 ----------------- Step 1690000 ----- CPU = 9191.2235 (sec) ---------------- -TotEng = -3353.9799 KinEng = 638.0864 Temp = 295.6696 -PotEng = -3992.0663 E_bond = 1.1169 E_angle = 2.3642 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.3010 -E_coul = 27028.8012 E_long = -31746.6496 Press = -709.9731 -Volume = 10816.0977 ----------------- Step 1695000 ----- CPU = 9220.2629 (sec) ---------------- -TotEng = -3299.5345 KinEng = 641.1494 Temp = 297.0889 -PotEng = -3940.6839 E_bond = 2.5632 E_angle = 1.8462 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.1720 -E_coul = 27081.5186 E_long = -31743.7840 Press = -680.7639 -Volume = 11177.7932 +---------------- Step 1600000 ----- CPU = 17018.0965 (sec) ---------------- +TotEng = -3303.0326 KinEng = 624.3769 Temp = 289.3170 +PotEng = -3927.4095 E_bond = 0.2883 E_angle = 0.9315 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 674.6005 +E_coul = 27186.4156 E_long = -31789.6454 Press = -1040.2919 +Volume = 10950.0010 +---------------- Step 1605000 ----- CPU = 17069.9887 (sec) ---------------- +TotEng = -3265.5144 KinEng = 644.5009 Temp = 298.6419 +PotEng = -3910.0153 E_bond = 1.2008 E_angle = 1.5265 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.8617 +E_coul = 27128.0530 E_long = -31791.6573 Press = 105.1460 +Volume = 11082.9724 +---------------- Step 1610000 ----- CPU = 17121.5276 (sec) ---------------- +TotEng = -3293.4260 KinEng = 641.1701 Temp = 297.0984 +PotEng = -3934.5961 E_bond = 1.0614 E_angle = 2.1567 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.9696 +E_coul = 27146.8926 E_long = -31790.6764 Press = -863.1100 +Volume = 11036.5895 +---------------- Step 1615000 ----- CPU = 17172.5919 (sec) ---------------- +TotEng = -3276.8602 KinEng = 642.8089 Temp = 297.8578 +PotEng = -3919.6691 E_bond = 0.5514 E_angle = 1.2419 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.8993 +E_coul = 27185.0123 E_long = -31789.3740 Press = -915.2552 +Volume = 10951.3068 +---------------- Step 1620000 ----- CPU = 17223.7894 (sec) ---------------- +TotEng = -3303.8230 KinEng = 668.3637 Temp = 309.6991 +PotEng = -3972.1868 E_bond = 1.0241 E_angle = 2.8265 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.5279 +E_coul = 27054.1464 E_long = -31785.7116 Press = 70.4596 +Volume = 10949.7138 +---------------- Step 1625000 ----- CPU = 17279.0885 (sec) ---------------- +TotEng = -3385.5344 KinEng = 628.7590 Temp = 291.3475 +PotEng = -4014.2933 E_bond = 0.6037 E_angle = 2.3890 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.1461 +E_coul = 27007.2835 E_long = -31789.7157 Press = 17.3643 +Volume = 10852.1989 +---------------- Step 1630000 ----- CPU = 17334.7811 (sec) ---------------- +TotEng = -3315.0981 KinEng = 648.3522 Temp = 300.4264 +PotEng = -3963.4503 E_bond = 0.1057 E_angle = 2.9770 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 662.4923 +E_coul = 27161.1549 E_long = -31790.1802 Press = -1215.6415 +Volume = 10713.9151 +---------------- Step 1635000 ----- CPU = 17390.9954 (sec) ---------------- +TotEng = -3324.8871 KinEng = 624.2545 Temp = 289.2603 +PotEng = -3949.1416 E_bond = 0.1624 E_angle = 1.8214 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.2117 +E_coul = 27110.5025 E_long = -31788.8397 Press = -268.6045 +Volume = 10941.9701 +---------------- Step 1640000 ----- CPU = 17446.0050 (sec) ---------------- +TotEng = -3256.6091 KinEng = 659.9757 Temp = 305.8124 +PotEng = -3916.5849 E_bond = 0.5332 E_angle = 3.0408 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.9036 +E_coul = 27121.2349 E_long = -31790.2973 Press = 721.5419 +Volume = 10848.7590 +---------------- Step 1645000 ----- CPU = 17500.7265 (sec) ---------------- +TotEng = -3313.6401 KinEng = 639.1534 Temp = 296.1640 +PotEng = -3952.7935 E_bond = 0.2392 E_angle = 0.9102 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 663.3339 +E_coul = 27171.2158 E_long = -31788.4927 Press = -1268.4725 +Volume = 10844.7002 +---------------- Step 1650000 ----- CPU = 17555.8727 (sec) ---------------- +TotEng = -3312.3745 KinEng = 654.7741 Temp = 303.4021 +PotEng = -3967.1486 E_bond = 0.6436 E_angle = 3.3416 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.6340 +E_coul = 27032.6599 E_long = -31789.4277 Press = 875.7902 +Volume = 11032.3536 +---------------- Step 1655000 ----- CPU = 17610.6134 (sec) ---------------- +TotEng = -3330.8471 KinEng = 629.5925 Temp = 291.7337 +PotEng = -3960.4395 E_bond = 0.6680 E_angle = 2.9641 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.9580 +E_coul = 27141.1893 E_long = -31789.2189 Press = -1508.2826 +Volume = 11298.0290 +---------------- Step 1660000 ----- CPU = 17667.2677 (sec) ---------------- +TotEng = -3295.5993 KinEng = 630.3232 Temp = 292.0723 +PotEng = -3925.9225 E_bond = 0.8775 E_angle = 2.1398 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 674.0031 +E_coul = 27185.0757 E_long = -31788.0186 Press = -1000.1809 +Volume = 10842.0865 +---------------- Step 1665000 ----- CPU = 17723.6915 (sec) ---------------- +TotEng = -3233.4566 KinEng = 655.1262 Temp = 303.5653 +PotEng = -3888.5828 E_bond = 0.1933 E_angle = 0.4630 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.2934 +E_coul = 27174.8475 E_long = -31787.3800 Press = -400.1345 +Volume = 11263.8701 +---------------- Step 1670000 ----- CPU = 17778.8812 (sec) ---------------- +TotEng = -3319.4982 KinEng = 653.6310 Temp = 302.8724 +PotEng = -3973.1292 E_bond = 1.1906 E_angle = 2.1694 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 802.8856 +E_coul = 27008.0955 E_long = -31787.4703 Press = 914.3637 +Volume = 11006.6393 +---------------- Step 1675000 ----- CPU = 17834.0854 (sec) ---------------- +TotEng = -3356.3150 KinEng = 636.3901 Temp = 294.8835 +PotEng = -3992.7050 E_bond = 0.2840 E_angle = 1.4087 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.3173 +E_coul = 27071.8004 E_long = -31792.5155 Press = -487.4267 +Volume = 10868.1428 +---------------- Step 1680000 ----- CPU = 17889.3791 (sec) ---------------- +TotEng = -3298.3425 KinEng = 627.4718 Temp = 290.7511 +PotEng = -3925.8143 E_bond = 0.2323 E_angle = 0.8393 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.9037 +E_coul = 27110.4432 E_long = -31790.2328 Press = 402.1736 +Volume = 11031.5757 +---------------- Step 1685000 ----- CPU = 17945.1157 (sec) ---------------- +TotEng = -3275.5733 KinEng = 620.5016 Temp = 287.5213 +PotEng = -3896.0749 E_bond = 1.2279 E_angle = 1.3722 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.8388 +E_coul = 27160.2982 E_long = -31789.8119 Press = 94.1338 +Volume = 10992.9329 +---------------- Step 1690000 ----- CPU = 17999.6595 (sec) ---------------- +TotEng = -3281.8567 KinEng = 623.0013 Temp = 288.6796 +PotEng = -3904.8580 E_bond = 0.7234 E_angle = 0.7733 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.9739 +E_coul = 27106.6660 E_long = -31788.9947 Press = 600.3756 +Volume = 11186.4778 +---------------- Step 1695000 ----- CPU = 18054.7813 (sec) ---------------- +TotEng = -3321.5748 KinEng = 620.3757 Temp = 287.4629 +PotEng = -3941.9505 E_bond = 0.6533 E_angle = 0.4666 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.2169 +E_coul = 27140.1791 E_long = -31787.4664 Press = -955.2626 +Volume = 11100.9973 adapt lambda = 0.85 q1 = -0.204 q2 = 0.051 ----------------- Step 1700000 ----- CPU = 9247.4453 (sec) ---------------- -TotEng = -3344.4979 KinEng = 586.8425 Temp = 271.9247 -PotEng = -3931.3404 E_bond = 2.4986 E_angle = 1.8795 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 801.9996 -E_coul = 27005.2915 E_long = -31743.0095 Press = 1134.7106 -Volume = 11144.1215 ----------------- Step 1705000 ----- CPU = 9272.9179 (sec) ---------------- -TotEng = -3273.0570 KinEng = 630.2335 Temp = 292.0308 -PotEng = -3903.2905 E_bond = 1.3093 E_angle = 3.7181 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.3591 -E_coul = 27130.2550 E_long = -31737.9319 Press = -468.9740 -Volume = 11040.7881 ----------------- Step 1710000 ----- CPU = 9298.6768 (sec) ---------------- -TotEng = -3341.6943 KinEng = 651.7198 Temp = 301.9869 -PotEng = -3993.4141 E_bond = 3.2876 E_angle = 1.2335 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.9507 -E_coul = 26956.2686 E_long = -31742.1545 Press = 382.8114 -Volume = 10897.0774 ----------------- Step 1715000 ----- CPU = 9324.3202 (sec) ---------------- -TotEng = -3314.9907 KinEng = 632.0179 Temp = 292.8576 -PotEng = -3947.0086 E_bond = 2.1843 E_angle = 1.0760 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.2481 -E_coul = 27083.6446 E_long = -31742.1616 Press = -840.4753 -Volume = 11197.1165 ----------------- Step 1720000 ----- CPU = 9350.0811 (sec) ---------------- -TotEng = -3291.1433 KinEng = 638.3287 Temp = 295.7819 -PotEng = -3929.4720 E_bond = 0.3611 E_angle = 2.6361 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.9819 -E_coul = 27028.7016 E_long = -31740.1527 Press = 1100.0247 -Volume = 10831.9532 ----------------- Step 1725000 ----- CPU = 9377.7019 (sec) ---------------- -TotEng = -3265.3700 KinEng = 644.0159 Temp = 298.4171 -PotEng = -3909.3859 E_bond = 1.0543 E_angle = 2.0693 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.2585 -E_coul = 27097.7846 E_long = -31740.5527 Press = 248.2863 -Volume = 10970.8985 ----------------- Step 1730000 ----- CPU = 9404.3579 (sec) ---------------- -TotEng = -3321.6739 KinEng = 650.0304 Temp = 301.2041 -PotEng = -3971.7043 E_bond = 1.1326 E_angle = 0.9370 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.6267 -E_coul = 26991.9536 E_long = -31742.3543 Press = 370.9957 -Volume = 11052.4194 ----------------- Step 1735000 ----- CPU = 9431.9990 (sec) ---------------- -TotEng = -3279.8672 KinEng = 658.1066 Temp = 304.9463 -PotEng = -3937.9738 E_bond = 0.6331 E_angle = 2.8110 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.0743 -E_coul = 27079.3388 E_long = -31741.8309 Press = 6.1742 -Volume = 10872.5133 ----------------- Step 1740000 ----- CPU = 9459.8451 (sec) ---------------- -TotEng = -3318.6969 KinEng = 612.6673 Temp = 283.8911 -PotEng = -3931.3641 E_bond = 1.1874 E_angle = 2.8012 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.2208 -E_coul = 27014.5620 E_long = -31741.1356 Press = 961.6831 -Volume = 11010.1971 ----------------- Step 1745000 ----- CPU = 9487.1572 (sec) ---------------- -TotEng = -3286.2267 KinEng = 643.8020 Temp = 298.3180 -PotEng = -3930.0287 E_bond = 0.3156 E_angle = 1.2917 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.8600 -E_coul = 27084.3277 E_long = -31743.8237 Press = -125.4353 -Volume = 10923.9773 ----------------- Step 1750000 ----- CPU = 9515.5625 (sec) ---------------- -TotEng = -3233.5847 KinEng = 671.0918 Temp = 310.9632 -PotEng = -3904.6765 E_bond = 0.9461 E_angle = 0.5587 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 671.9153 -E_coul = 27163.9139 E_long = -31742.0105 Press = -830.8400 -Volume = 10740.4021 ----------------- Step 1755000 ----- CPU = 9543.4076 (sec) ---------------- -TotEng = -3361.0623 KinEng = 631.6734 Temp = 292.6980 -PotEng = -3992.7357 E_bond = 0.5241 E_angle = 1.6114 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.5886 -E_coul = 26974.7243 E_long = -31743.1841 Press = 740.8877 -Volume = 10694.8199 ----------------- Step 1760000 ----- CPU = 9570.8720 (sec) ---------------- -TotEng = -3262.8649 KinEng = 670.6155 Temp = 310.7426 -PotEng = -3933.4804 E_bond = 0.6504 E_angle = 2.1297 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.7037 -E_coul = 27059.4850 E_long = -31740.4492 Press = 4.1460 -Volume = 11084.2632 ----------------- Step 1765000 ----- CPU = 9598.6363 (sec) ---------------- -TotEng = -3362.1902 KinEng = 630.6838 Temp = 292.2394 -PotEng = -3992.8740 E_bond = 1.7642 E_angle = 0.5810 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.7664 -E_coul = 26998.4100 E_long = -31740.3957 Press = 41.2656 -Volume = 10831.5999 ----------------- Step 1770000 ----- CPU = 9625.9463 (sec) ---------------- -TotEng = -3242.7814 KinEng = 661.5622 Temp = 306.5475 -PotEng = -3904.3437 E_bond = 0.7333 E_angle = 2.0189 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.6969 -E_coul = 27091.4457 E_long = -31741.2385 Press = 270.7477 -Volume = 11088.5169 ----------------- Step 1775000 ----- CPU = 9653.4704 (sec) ---------------- -TotEng = -3361.7576 KinEng = 619.0674 Temp = 286.8567 -PotEng = -3980.8250 E_bond = 2.0874 E_angle = 0.8092 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.3002 -E_coul = 26995.3575 E_long = -31742.3793 Press = 367.5126 -Volume = 10839.2946 ----------------- Step 1780000 ----- CPU = 9681.2595 (sec) ---------------- -TotEng = -3343.1413 KinEng = 648.5328 Temp = 300.5101 -PotEng = -3991.6741 E_bond = 1.2073 E_angle = 3.4880 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.7658 -E_coul = 26954.4497 E_long = -31745.5849 Press = 941.5814 -Volume = 10790.8135 ----------------- Step 1785000 ----- CPU = 9709.1289 (sec) ---------------- -TotEng = -3306.5713 KinEng = 620.1236 Temp = 287.3462 -PotEng = -3926.6949 E_bond = 1.0278 E_angle = 2.6185 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.2431 -E_coul = 27064.4789 E_long = -31741.0633 Press = -131.3086 -Volume = 11277.2418 ----------------- Step 1790000 ----- CPU = 9736.1426 (sec) ---------------- -TotEng = -3305.3248 KinEng = 620.9530 Temp = 287.7305 -PotEng = -3926.2778 E_bond = 1.1949 E_angle = 2.2597 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 681.4636 -E_coul = 27133.2054 E_long = -31744.4014 Press = -975.6871 -Volume = 10950.7282 ----------------- Step 1795000 ----- CPU = 9763.6369 (sec) ---------------- -TotEng = -3301.2212 KinEng = 652.6189 Temp = 302.4035 -PotEng = -3953.8401 E_bond = 2.2973 E_angle = 1.0103 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.8615 -E_coul = 27024.2921 E_long = -31744.3013 Press = 352.5576 -Volume = 11005.2270 +---------------- Step 1700000 ----- CPU = 18109.8650 (sec) ---------------- +TotEng = -3312.7003 KinEng = 646.9779 Temp = 299.7896 +PotEng = -3959.6782 E_bond = 0.6906 E_angle = 1.3606 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.0208 +E_coul = 27135.7167 E_long = -31786.4669 Press = -1129.7569 +Volume = 10958.1156 +---------------- Step 1705000 ----- CPU = 18161.5081 (sec) ---------------- +TotEng = -3323.8285 KinEng = 657.2653 Temp = 304.5565 +PotEng = -3981.0938 E_bond = 2.0704 E_angle = 1.1671 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 829.2906 +E_coul = 26977.1288 E_long = -31790.7508 Press = 1446.2015 +Volume = 10882.6129 +---------------- Step 1710000 ----- CPU = 18213.0575 (sec) ---------------- +TotEng = -3274.4148 KinEng = 676.8169 Temp = 313.6161 +PotEng = -3951.2318 E_bond = 1.1252 E_angle = 2.4424 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.4001 +E_coul = 27116.6674 E_long = -31788.8668 Press = 146.3964 +Volume = 10774.0321 +---------------- Step 1715000 ----- CPU = 18264.4859 (sec) ---------------- +TotEng = -3252.1210 KinEng = 668.3197 Temp = 309.6788 +PotEng = -3920.4407 E_bond = 1.9323 E_angle = 0.4069 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.4358 +E_coul = 27172.3130 E_long = -31793.5287 Press = -628.3011 +Volume = 10932.2719 +---------------- Step 1720000 ----- CPU = 18315.0288 (sec) ---------------- +TotEng = -3242.8527 KinEng = 669.9983 Temp = 310.4565 +PotEng = -3912.8510 E_bond = 0.1476 E_angle = 1.3900 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 681.4080 +E_coul = 27193.1396 E_long = -31788.9362 Press = -674.8252 +Volume = 10961.5179 +---------------- Step 1725000 ----- CPU = 18368.8997 (sec) ---------------- +TotEng = -3322.3053 KinEng = 655.2988 Temp = 303.6453 +PotEng = -3977.6041 E_bond = 0.8730 E_angle = 1.8536 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.0647 +E_coul = 27117.9082 E_long = -31792.3036 Press = -1388.2678 +Volume = 11060.6816 +---------------- Step 1730000 ----- CPU = 18423.1109 (sec) ---------------- +TotEng = -3306.1807 KinEng = 679.2604 Temp = 314.7483 +PotEng = -3985.4411 E_bond = 0.7739 E_angle = 1.7266 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.9302 +E_coul = 27060.2346 E_long = -31792.1063 Press = -138.0348 +Volume = 11033.6818 +---------------- Step 1735000 ----- CPU = 18476.8639 (sec) ---------------- +TotEng = -3359.6968 KinEng = 613.3346 Temp = 284.2003 +PotEng = -3973.0314 E_bond = 1.0144 E_angle = 2.6050 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.6328 +E_coul = 27039.5613 E_long = -31792.8448 Press = 354.0577 +Volume = 10917.8080 +---------------- Step 1740000 ----- CPU = 18532.3565 (sec) ---------------- +TotEng = -3388.7493 KinEng = 605.8861 Temp = 280.7489 +PotEng = -3994.6354 E_bond = 1.0143 E_angle = 1.1683 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.9289 +E_coul = 27099.0210 E_long = -31791.7680 Press = -1296.7103 +Volume = 10870.7228 +---------------- Step 1745000 ----- CPU = 18588.2121 (sec) ---------------- +TotEng = -3327.1935 KinEng = 644.9392 Temp = 298.8450 +PotEng = -3972.1327 E_bond = 1.6627 E_angle = 0.6670 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.2742 +E_coul = 27093.2079 E_long = -31789.9446 Press = -679.6611 +Volume = 11114.1692 +---------------- Step 1750000 ----- CPU = 18643.6442 (sec) ---------------- +TotEng = -3347.1385 KinEng = 645.6972 Temp = 299.1962 +PotEng = -3992.8357 E_bond = 0.7850 E_angle = 1.7390 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.9456 +E_coul = 27029.8443 E_long = -31790.1497 Press = 341.8915 +Volume = 10954.4278 +---------------- Step 1755000 ----- CPU = 18699.2108 (sec) ---------------- +TotEng = -3276.6502 KinEng = 615.9618 Temp = 285.4177 +PotEng = -3892.6120 E_bond = 0.7271 E_angle = 1.4203 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.5495 +E_coul = 27187.0733 E_long = -31790.3821 Press = -872.2269 +Volume = 11257.3959 +---------------- Step 1760000 ----- CPU = 18754.5760 (sec) ---------------- +TotEng = -3297.6987 KinEng = 657.6338 Temp = 304.7272 +PotEng = -3955.3325 E_bond = 1.1294 E_angle = 1.5802 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.6528 +E_coul = 27088.9945 E_long = -31792.6895 Press = 71.5447 +Volume = 10928.9075 +---------------- Step 1765000 ----- CPU = 18810.1922 (sec) ---------------- +TotEng = -3290.0237 KinEng = 644.4052 Temp = 298.5975 +PotEng = -3934.4289 E_bond = 0.5426 E_angle = 1.1324 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.9828 +E_coul = 27131.1621 E_long = -31791.2488 Press = -98.9588 +Volume = 10815.6210 +---------------- Step 1770000 ----- CPU = 18866.7317 (sec) ---------------- +TotEng = -3329.4771 KinEng = 624.5322 Temp = 289.3890 +PotEng = -3954.0093 E_bond = 1.9477 E_angle = 0.6948 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.5080 +E_coul = 27068.6449 E_long = -31792.8048 Press = 753.0106 +Volume = 10806.7154 +---------------- Step 1775000 ----- CPU = 18923.3885 (sec) ---------------- +TotEng = -3274.6621 KinEng = 648.4586 Temp = 300.4757 +PotEng = -3923.1207 E_bond = 2.6352 E_angle = 1.0950 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.4640 +E_coul = 27082.3006 E_long = -31789.6154 Press = 723.8419 +Volume = 11264.8485 +---------------- Step 1780000 ----- CPU = 18978.4557 (sec) ---------------- +TotEng = -3266.3319 KinEng = 653.8646 Temp = 302.9807 +PotEng = -3920.1965 E_bond = 1.3937 E_angle = 0.8417 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.2531 +E_coul = 27112.6162 E_long = -31791.3012 Press = 906.5383 +Volume = 10712.4829 +---------------- Step 1785000 ----- CPU = 19033.5274 (sec) ---------------- +TotEng = -3378.2152 KinEng = 637.2503 Temp = 295.2821 +PotEng = -4015.4655 E_bond = 1.8033 E_angle = 0.9244 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.7222 +E_coul = 27016.0261 E_long = -31791.9414 Press = 157.3787 +Volume = 10752.5320 +---------------- Step 1790000 ----- CPU = 19088.6986 (sec) ---------------- +TotEng = -3322.5138 KinEng = 640.0304 Temp = 296.5703 +PotEng = -3962.5442 E_bond = 0.6957 E_angle = 1.2998 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.4697 +E_coul = 27069.2562 E_long = -31790.2656 Press = 339.0503 +Volume = 10868.4749 +---------------- Step 1795000 ----- CPU = 19143.4359 (sec) ---------------- +TotEng = -3336.6766 KinEng = 608.1201 Temp = 281.7841 +PotEng = -3944.7967 E_bond = 1.6059 E_angle = 0.6585 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.4665 +E_coul = 27090.4087 E_long = -31788.9362 Press = 117.6091 +Volume = 10988.8150 adapt lambda = 0.9 q1 = -0.216 q2 = 0.054 ----------------- Step 1800000 ----- CPU = 9791.2685 (sec) ---------------- -TotEng = -3379.3908 KinEng = 634.7985 Temp = 294.1460 -PotEng = -4014.1893 E_bond = 2.4179 E_angle = 0.3965 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.2167 -E_coul = 26961.5596 E_long = -31744.7800 Press = -49.4832 -Volume = 10941.0018 ----------------- Step 1805000 ----- CPU = 9817.5833 (sec) ---------------- -TotEng = -3243.2770 KinEng = 677.0118 Temp = 313.7064 -PotEng = -3920.2887 E_bond = 2.3630 E_angle = 1.4040 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.8503 -E_coul = 27033.0973 E_long = -31743.0033 Press = 1193.9034 -Volume = 10913.4504 ----------------- Step 1810000 ----- CPU = 9843.1415 (sec) ---------------- -TotEng = -3288.7390 KinEng = 672.7867 Temp = 311.7486 -PotEng = -3961.5257 E_bond = 1.9466 E_angle = 1.1726 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.9870 -E_coul = 27016.2302 E_long = -31743.8622 Press = 545.1610 -Volume = 10965.1848 ----------------- Step 1815000 ----- CPU = 9868.7161 (sec) ---------------- -TotEng = -3269.9450 KinEng = 646.6111 Temp = 299.6196 -PotEng = -3916.5561 E_bond = 1.6205 E_angle = 1.5431 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 678.7666 -E_coul = 27142.5356 E_long = -31741.0219 Press = -1339.4612 -Volume = 11202.6310 ----------------- Step 1820000 ----- CPU = 9894.3465 (sec) ---------------- -TotEng = -3294.4987 KinEng = 660.3231 Temp = 305.9734 -PotEng = -3954.8218 E_bond = 0.6606 E_angle = 1.4983 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.6073 -E_coul = 27052.1608 E_long = -31740.7488 Press = -824.0696 -Volume = 11385.3813 ----------------- Step 1825000 ----- CPU = 9921.3560 (sec) ---------------- -TotEng = -3357.1672 KinEng = 631.8538 Temp = 292.7816 -PotEng = -3989.0210 E_bond = 1.7848 E_angle = 1.5751 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.3779 -E_coul = 26943.1130 E_long = -31740.8718 Press = 1065.9162 -Volume = 10859.5895 ----------------- Step 1830000 ----- CPU = 9949.0659 (sec) ---------------- -TotEng = -3305.3174 KinEng = 629.1116 Temp = 291.5109 -PotEng = -3934.4290 E_bond = 2.1808 E_angle = 0.9561 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.5322 -E_coul = 27060.8220 E_long = -31743.9202 Press = 346.1526 -Volume = 11077.0374 ----------------- Step 1835000 ----- CPU = 9976.3919 (sec) ---------------- -TotEng = -3266.6282 KinEng = 640.7885 Temp = 296.9216 -PotEng = -3907.4167 E_bond = 1.0553 E_angle = 2.3164 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 681.6001 -E_coul = 27150.7514 E_long = -31743.1400 Press = -441.8682 -Volume = 10824.3721 ----------------- Step 1840000 ----- CPU = 10003.6995 (sec) ---------------- -TotEng = -3356.9361 KinEng = 646.0339 Temp = 299.3522 -PotEng = -4002.9700 E_bond = 1.9056 E_angle = 1.5813 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.4655 -E_coul = 26963.2706 E_long = -31741.1930 Press = 25.6501 -Volume = 11054.3835 ----------------- Step 1845000 ----- CPU = 10031.3645 (sec) ---------------- -TotEng = -3284.3593 KinEng = 629.3604 Temp = 291.6262 -PotEng = -3913.7197 E_bond = 0.9225 E_angle = 1.2858 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 666.6665 -E_coul = 27163.7650 E_long = -31746.3596 Press = -942.2594 -Volume = 10886.0566 ----------------- Step 1850000 ----- CPU = 10058.4903 (sec) ---------------- -TotEng = -3317.0569 KinEng = 630.2441 Temp = 292.0357 -PotEng = -3947.3010 E_bond = 0.2069 E_angle = 1.1203 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.1931 -E_coul = 27072.5922 E_long = -31742.4135 Press = -239.6454 -Volume = 10949.3818 ----------------- Step 1855000 ----- CPU = 10085.5796 (sec) ---------------- -TotEng = -3340.7895 KinEng = 644.9918 Temp = 298.8693 -PotEng = -3985.7812 E_bond = 1.0922 E_angle = 1.0956 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.4501 -E_coul = 27025.3692 E_long = -31744.7883 Press = -843.8049 -Volume = 11089.4619 ----------------- Step 1860000 ----- CPU = 10113.6354 (sec) ---------------- -TotEng = -3285.2091 KinEng = 687.2632 Temp = 318.4566 -PotEng = -3972.4723 E_bond = 0.5432 E_angle = 1.1415 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.7270 -E_coul = 27038.7581 E_long = -31745.6421 Press = 303.1647 -Volume = 10741.2666 ----------------- Step 1865000 ----- CPU = 10140.7859 (sec) ---------------- -TotEng = -3318.3288 KinEng = 652.5997 Temp = 302.3946 -PotEng = -3970.9284 E_bond = 1.3815 E_angle = 0.5290 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.5626 -E_coul = 27014.1152 E_long = -31741.5168 Press = 260.2012 -Volume = 10941.6639 ----------------- Step 1870000 ----- CPU = 10168.9779 (sec) ---------------- -TotEng = -3289.2074 KinEng = 625.7927 Temp = 289.9730 -PotEng = -3915.0001 E_bond = 2.4189 E_angle = 0.8856 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 686.8424 -E_coul = 27137.8120 E_long = -31742.9591 Press = -1060.2243 -Volume = 10947.4942 ----------------- Step 1875000 ----- CPU = 10196.2845 (sec) ---------------- -TotEng = -3323.8430 KinEng = 648.7087 Temp = 300.5916 -PotEng = -3972.5517 E_bond = 0.9281 E_angle = 1.5645 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.1121 -E_coul = 27008.5536 E_long = -31742.7100 Press = 562.7126 -Volume = 10841.0076 ----------------- Step 1880000 ----- CPU = 10223.4917 (sec) ---------------- -TotEng = -3238.7717 KinEng = 665.2029 Temp = 308.2345 -PotEng = -3903.9746 E_bond = 0.4454 E_angle = 1.9702 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.1218 -E_coul = 27113.6341 E_long = -31741.1461 Press = 22.3276 -Volume = 10961.3074 ----------------- Step 1885000 ----- CPU = 10251.1553 (sec) ---------------- -TotEng = -3358.9538 KinEng = 626.4589 Temp = 290.2818 -PotEng = -3985.4128 E_bond = 1.0038 E_angle = 3.3602 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.6881 -E_coul = 26992.8801 E_long = -31740.3449 Press = -341.3890 -Volume = 11156.7850 ----------------- Step 1890000 ----- CPU = 10278.4971 (sec) ---------------- -TotEng = -3256.3073 KinEng = 642.4937 Temp = 297.7118 -PotEng = -3898.8010 E_bond = 2.0823 E_angle = 1.7688 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.9975 -E_coul = 27099.7756 E_long = -31741.4252 Press = -6.0569 -Volume = 11178.2326 ----------------- Step 1895000 ----- CPU = 10305.6658 (sec) ---------------- -TotEng = -3326.4808 KinEng = 623.8377 Temp = 289.0671 -PotEng = -3950.3184 E_bond = 1.0581 E_angle = 2.3904 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.8927 -E_coul = 27059.1936 E_long = -31742.8532 Press = -204.6965 -Volume = 11000.5409 +---------------- Step 1800000 ----- CPU = 19199.3835 (sec) ---------------- +TotEng = -3322.2883 KinEng = 644.8187 Temp = 298.7891 +PotEng = -3967.1070 E_bond = 2.2502 E_angle = 1.1726 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.6611 +E_coul = 27091.6190 E_long = -31789.8099 Press = -575.4668 +Volume = 11192.0938 +---------------- Step 1805000 ----- CPU = 19250.2096 (sec) ---------------- +TotEng = -3331.5572 KinEng = 675.4762 Temp = 312.9949 +PotEng = -4007.0335 E_bond = 1.2132 E_angle = 1.8211 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.3254 +E_coul = 27009.5371 E_long = -31789.9303 Press = 265.2244 +Volume = 10989.0978 +---------------- Step 1810000 ----- CPU = 19300.5224 (sec) ---------------- +TotEng = -3293.5318 KinEng = 630.8199 Temp = 292.3025 +PotEng = -3924.3517 E_bond = 1.6906 E_angle = 1.5631 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.0141 +E_coul = 27163.6752 E_long = -31793.2946 Press = -334.5147 +Volume = 10926.6733 +---------------- Step 1815000 ----- CPU = 19352.4789 (sec) ---------------- +TotEng = -3325.0610 KinEng = 665.0723 Temp = 308.1740 +PotEng = -3990.1333 E_bond = 2.2613 E_angle = 1.0775 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 806.7987 +E_coul = 26994.2884 E_long = -31794.5592 Press = 995.4849 +Volume = 10916.2575 +---------------- Step 1820000 ----- CPU = 19403.7416 (sec) ---------------- +TotEng = -3282.2190 KinEng = 669.3295 Temp = 310.1467 +PotEng = -3951.5486 E_bond = 2.5296 E_angle = 0.9864 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.8659 +E_coul = 27087.9483 E_long = -31789.8787 Press = 198.3388 +Volume = 10956.1872 +---------------- Step 1825000 ----- CPU = 19458.2596 (sec) ---------------- +TotEng = -3306.3932 KinEng = 629.5901 Temp = 291.7326 +PotEng = -3935.9832 E_bond = 1.3028 E_angle = 1.4050 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.1585 +E_coul = 27151.8287 E_long = -31791.6783 Press = -649.0493 +Volume = 10984.7713 +---------------- Step 1830000 ----- CPU = 19511.8855 (sec) ---------------- +TotEng = -3297.6912 KinEng = 625.6081 Temp = 289.8875 +PotEng = -3923.2994 E_bond = 2.4514 E_angle = 2.3919 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.7543 +E_coul = 27147.6452 E_long = -31788.5422 Press = -679.0393 +Volume = 11145.8662 +---------------- Step 1835000 ----- CPU = 19567.7877 (sec) ---------------- +TotEng = -3258.5376 KinEng = 665.3241 Temp = 308.2907 +PotEng = -3923.8617 E_bond = 0.3735 E_angle = 2.0892 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.8099 +E_coul = 27148.7783 E_long = -31790.9126 Press = -367.6958 +Volume = 11062.9408 +---------------- Step 1840000 ----- CPU = 19622.1092 (sec) ---------------- +TotEng = -3372.2423 KinEng = 628.3054 Temp = 291.1374 +PotEng = -4000.5477 E_bond = 1.5446 E_angle = 1.6138 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.4700 +E_coul = 27076.3758 E_long = -31791.5518 Press = -1674.1737 +Volume = 11210.8184 +---------------- Step 1845000 ----- CPU = 19676.1766 (sec) ---------------- +TotEng = -3311.3068 KinEng = 631.1882 Temp = 292.4731 +PotEng = -3942.4950 E_bond = 2.3151 E_angle = 2.4487 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.6270 +E_coul = 27093.5772 E_long = -31790.4630 Press = 555.3846 +Volume = 10745.3857 +---------------- Step 1850000 ----- CPU = 19730.7234 (sec) ---------------- +TotEng = -3255.0581 KinEng = 632.0383 Temp = 292.8671 +PotEng = -3887.0964 E_bond = 2.7011 E_angle = 3.1860 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.0016 +E_coul = 27195.7282 E_long = -31791.7133 Press = 46.7816 +Volume = 10793.5876 +---------------- Step 1855000 ----- CPU = 19785.3593 (sec) ---------------- +TotEng = -3228.0813 KinEng = 700.9227 Temp = 324.7860 +PotEng = -3929.0041 E_bond = 2.3448 E_angle = 1.2971 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.0898 +E_coul = 27143.5019 E_long = -31791.2377 Press = -217.8837 +Volume = 10981.3532 +---------------- Step 1860000 ----- CPU = 19840.5346 (sec) ---------------- +TotEng = -3305.5454 KinEng = 656.4649 Temp = 304.1856 +PotEng = -3962.0102 E_bond = 0.1528 E_angle = 2.0725 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.7038 +E_coul = 27080.4405 E_long = -31792.3797 Press = -233.5903 +Volume = 11335.9596 +---------------- Step 1865000 ----- CPU = 19895.6350 (sec) ---------------- +TotEng = -3309.8912 KinEng = 617.3538 Temp = 286.0627 +PotEng = -3927.2451 E_bond = 1.9476 E_angle = 0.5019 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.1526 +E_coul = 27091.6185 E_long = -31790.4656 Press = 1081.0827 +Volume = 10906.8730 +---------------- Step 1870000 ----- CPU = 19950.1785 (sec) ---------------- +TotEng = -3291.6042 KinEng = 644.7552 Temp = 298.7597 +PotEng = -3936.3594 E_bond = 2.6103 E_angle = 2.2048 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.2250 +E_coul = 27158.0482 E_long = -31790.4478 Press = -764.6782 +Volume = 10932.2823 +---------------- Step 1875000 ----- CPU = 20005.2821 (sec) ---------------- +TotEng = -3286.1040 KinEng = 639.5459 Temp = 296.3458 +PotEng = -3925.6499 E_bond = 1.1864 E_angle = 0.6467 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.7828 +E_coul = 27109.1453 E_long = -31788.4111 Press = 554.2202 +Volume = 10934.5660 +---------------- Step 1880000 ----- CPU = 20060.0758 (sec) ---------------- +TotEng = -3349.3301 KinEng = 678.7482 Temp = 314.5110 +PotEng = -4028.0783 E_bond = 2.4430 E_angle = 1.4514 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.7600 +E_coul = 27000.0443 E_long = -31791.7769 Press = -180.9213 +Volume = 10814.8313 +---------------- Step 1885000 ----- CPU = 20116.9046 (sec) ---------------- +TotEng = -3314.6077 KinEng = 635.0932 Temp = 294.2826 +PotEng = -3949.7009 E_bond = 1.3870 E_angle = 0.6834 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.7500 +E_coul = 27080.7758 E_long = -31789.2971 Press = -320.0504 +Volume = 11317.6137 +---------------- Step 1890000 ----- CPU = 20170.5761 (sec) ---------------- +TotEng = -3359.1960 KinEng = 637.5678 Temp = 295.4293 +PotEng = -3996.7639 E_bond = 1.6420 E_angle = 0.6679 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 810.6354 +E_coul = 26980.1417 E_long = -31789.8509 Press = 1102.6032 +Volume = 10822.5687 +---------------- Step 1895000 ----- CPU = 20224.7723 (sec) ---------------- +TotEng = -3285.3876 KinEng = 660.1217 Temp = 305.8800 +PotEng = -3945.5093 E_bond = 1.6829 E_angle = 3.1903 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.9204 +E_coul = 27093.8635 E_long = -31791.1664 Press = 196.3861 +Volume = 10878.7510 adapt lambda = 0.95 q1 = -0.228 q2 = 0.057 ----------------- Step 1900000 ----- CPU = 10333.0875 (sec) ---------------- -TotEng = -3286.5760 KinEng = 643.2971 Temp = 298.0840 -PotEng = -3929.8731 E_bond = 2.6296 E_angle = 1.2645 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.5589 -E_coul = 27035.8737 E_long = -31743.1998 Press = 341.1625 -Volume = 11290.1659 ----------------- Step 1905000 ----- CPU = 10358.5609 (sec) ---------------- -TotEng = -3335.2520 KinEng = 643.3897 Temp = 298.1270 -PotEng = -3978.6418 E_bond = 1.0212 E_angle = 1.7510 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.8608 -E_coul = 26995.5657 E_long = -31742.8404 Press = 156.5481 -Volume = 11193.3603 ----------------- Step 1910000 ----- CPU = 10384.3989 (sec) ---------------- -TotEng = -3306.2299 KinEng = 650.8127 Temp = 301.5665 -PotEng = -3957.0426 E_bond = 0.7387 E_angle = 0.2715 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.8204 -E_coul = 27072.0316 E_long = -31741.9047 Press = -484.2644 -Volume = 11034.2901 ----------------- Step 1915000 ----- CPU = 10410.9007 (sec) ---------------- -TotEng = -3317.4912 KinEng = 643.2238 Temp = 298.0501 -PotEng = -3960.7149 E_bond = 1.9383 E_angle = 0.7984 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.5727 -E_coul = 27027.1108 E_long = -31743.1351 Press = 428.8970 -Volume = 10889.7679 ----------------- Step 1920000 ----- CPU = 10436.3189 (sec) ---------------- -TotEng = -3340.3485 KinEng = 667.9981 Temp = 309.5297 -PotEng = -4008.3466 E_bond = 1.0302 E_angle = 1.0005 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.0416 -E_coul = 26977.9457 E_long = -31746.3646 Press = -382.9745 -Volume = 11102.5727 ----------------- Step 1925000 ----- CPU = 10463.4830 (sec) ---------------- -TotEng = -3338.7049 KinEng = 650.0032 Temp = 301.1915 -PotEng = -3988.7082 E_bond = 1.0602 E_angle = 2.6289 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.3349 -E_coul = 26981.5269 E_long = -31745.2591 Press = 105.8041 -Volume = 11051.4039 ----------------- Step 1930000 ----- CPU = 10491.1010 (sec) ---------------- -TotEng = -3260.9994 KinEng = 681.0387 Temp = 315.5724 -PotEng = -3942.0382 E_bond = 1.0075 E_angle = 0.9071 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.6381 -E_coul = 27078.5238 E_long = -31743.1147 Press = -299.4053 -Volume = 11214.4700 ----------------- Step 1935000 ----- CPU = 10518.6420 (sec) ---------------- -TotEng = -3340.8805 KinEng = 618.2927 Temp = 286.4978 -PotEng = -3959.1732 E_bond = 2.4971 E_angle = 1.0722 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.0732 -E_coul = 27076.0920 E_long = -31743.9077 Press = -1151.8788 -Volume = 11297.6871 ----------------- Step 1940000 ----- CPU = 10545.6826 (sec) ---------------- -TotEng = -3392.1657 KinEng = 601.9735 Temp = 278.9360 -PotEng = -3994.1392 E_bond = 1.0026 E_angle = 1.5529 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 823.1434 -E_coul = 26923.6039 E_long = -31743.4419 Press = 1050.3245 -Volume = 10961.5176 ----------------- Step 1945000 ----- CPU = 10573.2635 (sec) ---------------- -TotEng = -3283.1055 KinEng = 648.3857 Temp = 300.4419 -PotEng = -3931.4912 E_bond = 1.7477 E_angle = 1.8281 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.3915 -E_coul = 27079.2444 E_long = -31742.7029 Press = -382.5958 -Volume = 11102.1756 ----------------- Step 1950000 ----- CPU = 10600.5235 (sec) ---------------- -TotEng = -3335.5167 KinEng = 646.5703 Temp = 299.6007 -PotEng = -3982.0870 E_bond = 1.8976 E_angle = 1.2972 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.3831 -E_coul = 27018.7868 E_long = -31745.4516 Press = -149.1582 -Volume = 11075.7371 ----------------- Step 1955000 ----- CPU = 10628.4446 (sec) ---------------- -TotEng = -3325.8108 KinEng = 651.1010 Temp = 301.7001 -PotEng = -3976.9118 E_bond = 1.9090 E_angle = 1.6890 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.0158 -E_coul = 27022.0533 E_long = -31742.5789 Press = -206.1182 -Volume = 10835.7466 ----------------- Step 1960000 ----- CPU = 10655.8437 (sec) ---------------- -TotEng = -3282.0081 KinEng = 666.0533 Temp = 308.6285 -PotEng = -3948.0613 E_bond = 2.0002 E_angle = 1.0239 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.3049 -E_coul = 27040.9441 E_long = -31745.3344 Press = 303.2342 -Volume = 10961.4636 ----------------- Step 1965000 ----- CPU = 10683.0161 (sec) ---------------- -TotEng = -3304.4436 KinEng = 630.6296 Temp = 292.2143 -PotEng = -3935.0732 E_bond = 3.0289 E_angle = 1.1694 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.6839 -E_coul = 27095.4008 E_long = -31743.3563 Press = -362.8599 -Volume = 11024.9603 ----------------- Step 1970000 ----- CPU = 10710.9085 (sec) ---------------- -TotEng = -3228.0151 KinEng = 672.7845 Temp = 311.7476 -PotEng = -3900.7996 E_bond = 2.5756 E_angle = 2.0596 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.0687 -E_coul = 27135.8541 E_long = -31744.3575 Press = -818.9083 -Volume = 11435.8073 ----------------- Step 1975000 ----- CPU = 10737.4692 (sec) ---------------- -TotEng = -3293.3720 KinEng = 644.3172 Temp = 298.5567 -PotEng = -3937.6892 E_bond = 1.0889 E_angle = 1.3523 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.7819 -E_coul = 27037.1773 E_long = -31742.0896 Press = 762.6747 -Volume = 10867.2982 ----------------- Step 1980000 ----- CPU = 10764.6985 (sec) ---------------- -TotEng = -3308.3514 KinEng = 656.2095 Temp = 304.0673 -PotEng = -3964.5609 E_bond = 0.4677 E_angle = 0.5559 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.3085 -E_coul = 27069.7261 E_long = -31743.6190 Press = -708.3417 -Volume = 10918.0695 ----------------- Step 1985000 ----- CPU = 10791.5298 (sec) ---------------- -TotEng = -3337.5572 KinEng = 613.3267 Temp = 284.1967 -PotEng = -3950.8840 E_bond = 1.0137 E_angle = 0.3443 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.6725 -E_coul = 27085.3336 E_long = -31744.2481 Press = -396.2724 -Volume = 10830.1771 ----------------- Step 1990000 ----- CPU = 10818.4978 (sec) ---------------- -TotEng = -3301.7712 KinEng = 622.2473 Temp = 288.3302 -PotEng = -3924.0185 E_bond = 1.3911 E_angle = 1.2138 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.4093 -E_coul = 27063.2397 E_long = -31742.2724 Press = 933.0119 -Volume = 10707.9977 ----------------- Step 1995000 ----- CPU = 10845.5833 (sec) ---------------- -TotEng = -3283.5610 KinEng = 674.8298 Temp = 312.6953 -PotEng = -3958.3907 E_bond = 3.4280 E_angle = 1.6842 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.0602 -E_coul = 27030.2554 E_long = -31744.8187 Press = -172.7393 -Volume = 11183.7111 +---------------- Step 1900000 ----- CPU = 20279.2214 (sec) ---------------- +TotEng = -3362.4808 KinEng = 647.9959 Temp = 300.2613 +PotEng = -4010.4768 E_bond = 1.2736 E_angle = 1.7170 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.1522 +E_coul = 26972.3320 E_long = -31790.9516 Press = 766.1969 +Volume = 10997.4042 +---------------- Step 1905000 ----- CPU = 20330.4741 (sec) ---------------- +TotEng = -3306.9838 KinEng = 629.6032 Temp = 291.7387 +PotEng = -3936.5870 E_bond = 0.3018 E_angle = 1.5258 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 822.2542 +E_coul = 27030.0757 E_long = -31790.7446 Press = 1726.0859 +Volume = 10974.1449 +---------------- Step 1910000 ----- CPU = 20382.1084 (sec) ---------------- +TotEng = -3287.2838 KinEng = 631.4419 Temp = 292.5907 +PotEng = -3918.7257 E_bond = 1.3295 E_angle = 1.1139 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.9863 +E_coul = 27181.9938 E_long = -31794.1491 Press = -920.1722 +Volume = 11135.4953 +---------------- Step 1915000 ----- CPU = 20433.5396 (sec) ---------------- +TotEng = -3352.6030 KinEng = 650.8655 Temp = 301.5910 +PotEng = -4003.4686 E_bond = 0.5061 E_angle = 1.3567 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.8934 +E_coul = 27030.9060 E_long = -31791.1307 Press = 26.3380 +Volume = 10850.7227 +---------------- Step 1920000 ----- CPU = 20484.2815 (sec) ---------------- +TotEng = -3326.4242 KinEng = 623.6691 Temp = 288.9890 +PotEng = -3950.0932 E_bond = 1.8228 E_angle = 1.0279 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.4775 +E_coul = 27128.2318 E_long = -31790.6533 Press = -763.5272 +Volume = 10833.5817 +---------------- Step 1925000 ----- CPU = 20539.2343 (sec) ---------------- +TotEng = -3327.6005 KinEng = 640.4038 Temp = 296.7434 +PotEng = -3968.0043 E_bond = 2.5733 E_angle = 1.6854 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 809.0067 +E_coul = 27009.8061 E_long = -31791.0758 Press = 1748.7126 +Volume = 10690.5979 +---------------- Step 1930000 ----- CPU = 20593.4753 (sec) ---------------- +TotEng = -3302.7293 KinEng = 661.4599 Temp = 306.5001 +PotEng = -3964.1892 E_bond = 2.0007 E_angle = 2.2530 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.9477 +E_coul = 27046.0816 E_long = -31789.4721 Press = 454.3769 +Volume = 11026.6120 +---------------- Step 1935000 ----- CPU = 20647.9552 (sec) ---------------- +TotEng = -3296.8627 KinEng = 666.8006 Temp = 308.9748 +PotEng = -3963.6633 E_bond = 0.5899 E_angle = 2.6004 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.2467 +E_coul = 27130.6974 E_long = -31792.7977 Press = -982.2903 +Volume = 11021.2084 +---------------- Step 1940000 ----- CPU = 20703.4394 (sec) ---------------- +TotEng = -3305.9536 KinEng = 664.3945 Temp = 307.8599 +PotEng = -3970.3480 E_bond = 0.7778 E_angle = 1.8617 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.3457 +E_coul = 27088.6582 E_long = -31792.9914 Press = -196.4438 +Volume = 10934.9429 +---------------- Step 1945000 ----- CPU = 20757.8701 (sec) ---------------- +TotEng = -3231.1973 KinEng = 670.3186 Temp = 310.6050 +PotEng = -3901.5158 E_bond = 0.8548 E_angle = 1.9385 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.4762 +E_coul = 27174.5381 E_long = -31791.3234 Press = 151.6923 +Volume = 10766.4451 +---------------- Step 1950000 ----- CPU = 20812.9245 (sec) ---------------- +TotEng = -3380.7645 KinEng = 619.8127 Temp = 287.2021 +PotEng = -4000.5772 E_bond = 2.2258 E_angle = 3.0281 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.4905 +E_coul = 27007.2287 E_long = -31787.5503 Press = 284.0721 +Volume = 10858.0334 +---------------- Step 1955000 ----- CPU = 20868.8346 (sec) ---------------- +TotEng = -3285.9462 KinEng = 672.1361 Temp = 311.4471 +PotEng = -3958.0823 E_bond = 1.5151 E_angle = 1.4947 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 671.4918 +E_coul = 27155.9675 E_long = -31788.5513 Press = -1205.8872 +Volume = 10956.1558 +---------------- Step 1960000 ----- CPU = 20923.2616 (sec) ---------------- +TotEng = -3379.6935 KinEng = 647.8527 Temp = 300.1950 +PotEng = -4027.5462 E_bond = 0.4463 E_angle = 1.2530 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 839.3072 +E_coul = 26924.9339 E_long = -31793.4866 Press = 1192.2753 +Volume = 11064.9333 +---------------- Step 1965000 ----- CPU = 20979.3504 (sec) ---------------- +TotEng = -3302.5080 KinEng = 665.0739 Temp = 308.1747 +PotEng = -3967.5819 E_bond = 0.8154 E_angle = 1.8899 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.5320 +E_coul = 27118.5190 E_long = -31791.3381 Press = -387.5765 +Volume = 10685.9394 +---------------- Step 1970000 ----- CPU = 21034.2750 (sec) ---------------- +TotEng = -3310.6777 KinEng = 645.2407 Temp = 298.9846 +PotEng = -3955.9184 E_bond = 0.9583 E_angle = 1.7708 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.8729 +E_coul = 27027.3538 E_long = -31791.8742 Press = 1721.5893 +Volume = 10838.1513 +---------------- Step 1975000 ----- CPU = 21088.6399 (sec) ---------------- +TotEng = -3293.8396 KinEng = 626.2409 Temp = 290.1807 +PotEng = -3920.0805 E_bond = 2.3576 E_angle = 1.1591 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.0276 +E_coul = 27120.6063 E_long = -31790.2310 Press = 355.8617 +Volume = 11018.1056 +---------------- Step 1980000 ----- CPU = 21142.4114 (sec) ---------------- +TotEng = -3300.3645 KinEng = 641.3931 Temp = 297.2018 +PotEng = -3941.7577 E_bond = 1.6449 E_angle = 1.4160 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.1227 +E_coul = 27088.7628 E_long = -31789.7041 Press = 475.5298 +Volume = 11011.3058 +---------------- Step 1985000 ----- CPU = 21197.3911 (sec) ---------------- +TotEng = -3311.5709 KinEng = 653.2603 Temp = 302.7007 +PotEng = -3964.8312 E_bond = 1.0840 E_angle = 1.5903 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.4697 +E_coul = 27042.8036 E_long = -31791.7788 Press = 839.8090 +Volume = 10876.5021 +---------------- Step 1990000 ----- CPU = 21251.0609 (sec) ---------------- +TotEng = -3294.9736 KinEng = 661.1827 Temp = 306.3717 +PotEng = -3956.1562 E_bond = 0.7249 E_angle = 1.7686 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.2246 +E_coul = 27046.5113 E_long = -31791.3855 Press = 598.7694 +Volume = 11098.6755 +---------------- Step 1995000 ----- CPU = 21297.3527 (sec) ---------------- +TotEng = -3304.1568 KinEng = 656.7897 Temp = 304.3361 +PotEng = -3960.9466 E_bond = 0.8095 E_angle = 1.3723 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 803.3227 +E_coul = 27024.8726 E_long = -31791.3235 Press = 1007.3072 +Volume = 11109.8619 adapt lambda = 1 q1 = -0.24 q2 = 0.06 ----------------- Step 2000000 ----- CPU = 10872.2862 (sec) ---------------- -TotEng = -3318.4521 KinEng = 662.2996 Temp = 306.8892 -PotEng = -3980.7517 E_bond = 4.7589 E_angle = 3.3067 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.7976 -E_coul = 26983.6971 E_long = -31743.3120 Press = 217.9291 -Volume = 10848.0624 -Loop time of 10872.3 on 12 procs (12 MPI x 1 OpenMP) for 2000000 steps with 1085 atoms +---------------- Step 2000000 ----- CPU = 21347.0784 (sec) ---------------- +TotEng = -3266.6707 KinEng = 643.9110 Temp = 298.3685 +PotEng = -3910.5817 E_bond = 0.6121 E_angle = 0.9900 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 680.2896 +E_coul = 27197.9879 E_long = -31790.4612 Press = -864.6034 +Volume = 11142.0630 +Loop time of 21347.1 on 8 procs for 2000000 steps with 1085 atoms -Pair time (%) = 7345.53 (67.562) -Bond time (%) = 1.49135 (0.013717) -Kspce time (%) = 1752.17 (16.1159) -Neigh time (%) = 139.617 (1.28416) -Comm time (%) = 620.641 (5.70847) -Outpt time (%) = 0.0644385 (0.000592686) -Other time (%) = 1012.77 (9.31518) +Performance: 8.095 ns/day, 2.965 hours/ns, 93.690 timesteps/s +98.0% CPU use with 8 MPI tasks x 1 OpenMP threads -Nlocal: 90.4167 ave 105 max 79 min -Histogram: 2 0 0 2 4 2 1 0 0 1 -Nghost: 3971.75 ave 4040 max 3921 min -Histogram: 2 1 1 1 3 0 2 1 0 1 -Neighs: 34779.7 ave 39707 max 29889 min -Histogram: 1 1 1 0 1 5 1 1 0 1 +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 14188 | 15828 | 17343 | 809.8 | 74.15 +Bond | 2.2888 | 2.629 | 2.9858 | 14.2 | 0.01 +Kspace | 2149.7 | 3667.8 | 5309.2 |1684.3 | 17.18 +Neigh | 330.99 | 331.12 | 331.22 | 0.5 | 1.55 +Comm | 523.3 | 539.24 | 623.15 | 137.0 | 2.53 +Output | 0.097643 | 0.09904 | 0.10756 | 1.0 | 0.00 +Modify | 624.92 | 855.63 | 897.23 | 299.0 | 4.01 +Other | | 122.8 | | | 0.58 -Total # of neighbors = 417356 -Ave neighs/atom = 384.66 -Ave special neighs/atom = 2.00922 -Neighbor list builds = 80940 +Nlocal: 135.625 ave 142 max 128 min +Histogram: 1 0 1 0 0 3 0 2 0 1 +Nghost: 4260.00 ave 4302 max 4218 min +Histogram: 1 1 0 0 1 2 2 0 0 1 +Neighs: 1.25000 ave 6 max 0 min +Histogram: 6 0 0 0 0 0 1 0 0 1 + +Total # of neighbors = 10 +Ave neighs/atom = 0.0092165899 +Ave special neighs/atom = 2.0092166 +Neighbor list builds = 80961 Dangerous builds = 0 # write_restart restart.*.lmp write_data data.*.lmp +System init for write_data ... PPPM initialization ... extracting TIP4P info from pair style - G vector (1/distance) = 0.28598 + using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339) + G vector (1/distance) = 0.28527745 grid = 15 15 15 stencil order = 5 - estimated absolute RMS force accuracy = 0.0144038 - estimated relative force accuracy = 4.33768e-05 - using double precision FFTs - 3d grid and FFT values/proc = 2352 450 + estimated absolute RMS force accuracy = 0.014795836 + estimated relative force accuracy = 4.4557221e-05 + using double precision FFTW3 + 3d grid and FFT values/proc = 2744 512 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12.25 + ghost atom cutoff = 12.25 + binsize = 6.125, bins = 4 4 4 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair lj/cut/coul/long, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (2) pair lj/cut/tip4p/long/soft, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) neighbor class addition, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Total wall time: 6:12:38 diff --git a/examples/USER/fep/CH4hyd/fep10/fep10.fep b/examples/USER/fep/CH4hyd/fep10/fep10.fep new file mode 100644 index 0000000000..6161d480fe --- /dev/null +++ b/examples/USER/fep/CH4hyd/fep10/fep10.fep @@ -0,0 +1,22 @@ +# Time-averaged data for fix FEP +# TimeStep c_FEP[1] c_FEP[2] +100000 0.164483 0.761032 +200000 0.144176 0.78868 +300000 0.121538 0.821346 +400000 0.110912 0.839373 +500000 0.0877711 0.878701 +600000 0.0772824 0.894786 +700000 0.0599042 0.925429 +800000 0.0482336 0.952282 +900000 0.0235244 1.01104 +1000000 0.00669003 1.04034 +1100000 -0.0480557 1.23998 +1200000 -0.0394403 1.18336 +1300000 -0.183572 1.60602 +1400000 -0.18772 1.65213 +1500000 -0.288544 2.10261 +1600000 -0.407147 2.74905 +1700000 -0.426655 2.4725 +1800000 -0.444789 2.2147 +1900000 -0.209718 1.45201 +2000000 -0.0696584 1.13166 diff --git a/examples/USER/fep/CH4hyd/fep10/fep10.lmp b/examples/USER/fep/CH4hyd/fep10/fep10.lmp deleted file mode 100644 index 2c459da8d5..0000000000 --- a/examples/USER/fep/CH4hyd/fep10/fep10.lmp +++ /dev/null @@ -1,22 +0,0 @@ -# Time-averaged data for fix FEP -# TimeStep c_FEP[1] c_FEP[2] -100000 0.160455 0.766272 -200000 0.141912 0.791902 -300000 0.119585 0.824744 -400000 0.104694 0.847809 -500000 0.0917124 0.869318 -600000 0.0859541 0.881974 -700000 0.0666319 0.920268 -800000 0.0428654 0.965893 -900000 0.0240106 0.999889 -1000000 0.0294147 0.997671 -1100000 -0.0214947 1.11583 -1200000 -0.0543642 1.23078 -1300000 -0.0665772 1.25986 -1400000 -0.196675 1.66521 -1500000 -0.341037 2.39926 -1600000 -0.480217 2.97287 -1700000 -0.405599 2.36311 -1800000 -0.415165 2.12414 -1900000 -0.229669 1.49644 -2000000 -0.0838847 1.15743 diff --git a/examples/USER/fep/CH4hyd/fep10/in.fep10.lmp b/examples/USER/fep/CH4hyd/fep10/in.fep10.lmp index b79d1b381c..82564bc099 100644 --- a/examples/USER/fep/CH4hyd/fep10/in.fep10.lmp +++ b/examples/USER/fep/CH4hyd/fep10/in.fep10.lmp @@ -71,7 +71,7 @@ compute FEP all fep ${TK} & atom charge 1 v_dq1 & atom charge 2 v_dq2 -fix FEP all ave/time 20 4000 100000 c_FEP[1] c_FEP[2] file fep10.lmp +fix FEP all ave/time 20 4000 100000 c_FEP[1] c_FEP[2] file fep10.fep dump TRAJ all custom 20000 dump.lammpstrj id mol type element x y z ix iy iz dump_modify TRAJ element C H O H diff --git a/examples/USER/fep/CH4hyd/fep10/log.lammps b/examples/USER/fep/CH4hyd/fep10/log.lammps index e4f5ae7a05..9904c8e849 100644 --- a/examples/USER/fep/CH4hyd/fep10/log.lammps +++ b/examples/USER/fep/CH4hyd/fep10/log.lammps @@ -1,5 +1,5 @@ -LAMMPS (21 Jan 2015) -WARNING: OMP_NUM_THREADS environment is not set. (../comm.cpp:89) +LAMMPS (24 Dec 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/lammps/src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # created by fftool @@ -15,8 +15,9 @@ angle_style harmonic special_bonds lj/coul 0.0 0.0 0.5 read_data data.lmp - orthogonal box = (-13.4438 -13.4438 -13.4438) to (13.4438 13.4438 13.4438) - 2 by 2 by 3 MPI processor grid +Reading data file ... + orthogonal box = (-13.443762 -13.443762 -13.443762) to (13.443762 13.443762 13.443762) + 2 by 2 by 2 MPI processor grid reading atoms ... 1085 atoms scanning bonds ... @@ -27,10 +28,15 @@ read_data data.lmp 724 bonds reading angles ... 366 angles - 4 = max # of 1-2 neighbors - 3 = max # of 1-3 neighbors - 3 = max # of 1-4 neighbors - 4 = max # of special neighbors +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0.5 + special bond factors coul: 0 0 0.5 + 4 = max # of 1-2 neighbors + 3 = max # of 1-3 neighbors + 3 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.010 seconds pair_style hybrid lj/cut/coul/long 10.0 10.0 lj/cut/tip4p/long/soft 3 4 2 2 0.125 1 0.5 10.0 10.0 10.0 pair_modify tail no @@ -52,10 +58,11 @@ variable TK equal 300.0 variable PBAR equal 1.0 fix SHAKE all shake 0.0001 20 0 b 2 a 2 - 0 = # of size 2 clusters - 0 = # of size 3 clusters - 0 = # of size 4 clusters - 360 = # of frozen angles + 0 = # of size 2 clusters + 0 = # of size 3 clusters + 0 = # of size 4 clusters + 360 = # of frozen angles + find clusters CPU = 0.000 seconds neighbor 2.0 bin @@ -76,161 +83,191 @@ fix TPSTAT all npt temp 300 300 100 iso 1 1 1000 run 100000 PPPM initialization ... extracting TIP4P info from pair style - G vector (1/distance) = 0.270215 + using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339) + G vector (1/distance) = 0.27021504 grid = 15 15 15 stencil order = 5 - estimated absolute RMS force accuracy = 0.0258727 - estimated relative force accuracy = 7.7915e-05 - using double precision FFTs - 3d grid and FFT values/proc = 2352 450 -Memory usage per processor = 8.39864 Mbytes + estimated absolute RMS force accuracy = 0.025872736 + estimated relative force accuracy = 7.7914976e-05 + using double precision FFTW3 + 3d grid and FFT values/proc = 2744 512 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12.25 + ghost atom cutoff = 12.25 + binsize = 6.125, bins = 5 5 5 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair lj/cut/coul/long, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (2) pair lj/cut/tip4p/long/soft, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) neighbor class addition, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 10.96 | 10.97 | 10.97 Mbytes ---------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- TotEng = 546.3302 KinEng = 647.4319 Temp = 300.0000 PotEng = -101.1018 E_bond = 0.0000 E_angle = 0.1685 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -205.3630 -E_coul = 29920.6270 E_long = -29816.5343 Press = 41.1133 +E_coul = 29920.6270 E_long = -29816.5343 Press = 788.9178 Volume = 19438.0383 ----------------- Step 5000 ----- CPU = 22.3901 (sec) ---------------- -TotEng = -3316.4316 KinEng = 623.1278 Temp = 288.7382 -PotEng = -3939.5594 E_bond = 0.1693 E_angle = 0.2581 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.9929 -E_coul = 25316.1040 E_long = -30014.0838 Press = 540.7119 -Volume = 11104.7452 ----------------- Step 10000 ----- CPU = 47.3201 (sec) ---------------- -TotEng = -3224.3628 KinEng = 653.7483 Temp = 302.9268 -PotEng = -3878.1111 E_bond = 0.1573 E_angle = 1.5144 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.3872 -E_coul = 25372.9550 E_long = -30015.1250 Press = 1009.3629 -Volume = 10939.1073 ----------------- Step 15000 ----- CPU = 72.8182 (sec) ---------------- -TotEng = -3292.4611 KinEng = 659.8552 Temp = 305.7566 -PotEng = -3952.3163 E_bond = 0.5982 E_angle = 1.6458 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.6684 -E_coul = 25351.9656 E_long = -30015.1943 Press = -490.4125 -Volume = 10997.7631 ----------------- Step 20000 ----- CPU = 98.2837 (sec) ---------------- -TotEng = -3343.7854 KinEng = 614.3380 Temp = 284.6653 -PotEng = -3958.1233 E_bond = 0.3914 E_angle = 2.4294 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.4495 -E_coul = 25293.3537 E_long = -30016.7473 Press = 696.4156 -Volume = 10830.9578 ----------------- Step 25000 ----- CPU = 123.7074 (sec) ---------------- -TotEng = -3308.6862 KinEng = 663.9969 Temp = 307.6757 -PotEng = -3972.6831 E_bond = 0.4260 E_angle = 3.4304 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.9193 -E_coul = 25281.4913 E_long = -30016.9502 Press = 386.7389 -Volume = 10882.6818 ----------------- Step 30000 ----- CPU = 148.9579 (sec) ---------------- -TotEng = -3254.4795 KinEng = 673.2215 Temp = 311.9501 -PotEng = -3927.7010 E_bond = 0.5783 E_angle = 2.9832 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.9234 -E_coul = 25358.7459 E_long = -30013.9319 Press = -125.2928 -Volume = 11127.8165 ----------------- Step 35000 ----- CPU = 174.4782 (sec) ---------------- -TotEng = -3225.5708 KinEng = 673.2917 Temp = 311.9826 -PotEng = -3898.8625 E_bond = 2.4110 E_angle = 2.6859 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.1465 -E_coul = 25360.1960 E_long = -30014.3019 Press = 625.7483 -Volume = 11030.6326 ----------------- Step 40000 ----- CPU = 199.7022 (sec) ---------------- -TotEng = -3337.0121 KinEng = 647.2273 Temp = 299.9052 -PotEng = -3984.2394 E_bond = 0.8102 E_angle = 1.1821 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.4040 -E_coul = 25304.6234 E_long = -30018.2591 Press = -689.5157 -Volume = 11008.6007 ----------------- Step 45000 ----- CPU = 225.0546 (sec) ---------------- -TotEng = -3196.9680 KinEng = 698.6688 Temp = 323.7416 -PotEng = -3895.6368 E_bond = 1.3727 E_angle = 1.1638 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 670.7380 -E_coul = 25446.1148 E_long = -30015.0261 Press = -1162.1738 -Volume = 11150.3983 ----------------- Step 50000 ----- CPU = 251.1471 (sec) ---------------- -TotEng = -3245.7354 KinEng = 669.7127 Temp = 310.3242 -PotEng = -3915.4481 E_bond = 1.2714 E_angle = 2.8886 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.9077 -E_coul = 25402.6140 E_long = -30016.1299 Press = 109.6998 -Volume = 10715.5187 ----------------- Step 55000 ----- CPU = 277.2080 (sec) ---------------- -TotEng = -3297.0116 KinEng = 647.0988 Temp = 299.8456 -PotEng = -3944.1105 E_bond = 1.9710 E_angle = 1.1238 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.9999 -E_coul = 25352.4291 E_long = -30012.6342 Press = -253.3271 -Volume = 10837.4324 ----------------- Step 60000 ----- CPU = 302.7835 (sec) ---------------- -TotEng = -3291.8726 KinEng = 616.0578 Temp = 285.4622 -PotEng = -3907.9304 E_bond = 0.8560 E_angle = 1.8369 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.1018 -E_coul = 25371.3153 E_long = -30015.0404 Press = 721.2257 -Volume = 10681.8481 ----------------- Step 65000 ----- CPU = 328.2908 (sec) ---------------- -TotEng = -3280.0050 KinEng = 674.2793 Temp = 312.4402 -PotEng = -3954.2842 E_bond = 1.3243 E_angle = 2.3933 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.3063 -E_coul = 25338.1571 E_long = -30013.4652 Press = -440.0571 -Volume = 10855.2971 ----------------- Step 70000 ----- CPU = 354.1402 (sec) ---------------- -TotEng = -3265.7411 KinEng = 660.4608 Temp = 306.0372 -PotEng = -3926.2019 E_bond = 1.8907 E_angle = 0.7129 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.9694 -E_coul = 25375.8893 E_long = -30015.6642 Press = -42.5559 -Volume = 10885.3565 ----------------- Step 75000 ----- CPU = 379.8712 (sec) ---------------- -TotEng = -3306.0772 KinEng = 639.2366 Temp = 296.2025 -PotEng = -3945.3138 E_bond = 0.0775 E_angle = 0.3144 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.9715 -E_coul = 25368.8371 E_long = -30014.5144 Press = -620.8149 -Volume = 10890.3565 ----------------- Step 80000 ----- CPU = 405.1396 (sec) ---------------- -TotEng = -3301.4591 KinEng = 648.2963 Temp = 300.4005 -PotEng = -3949.7554 E_bond = 3.3407 E_angle = 0.6526 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 800.9716 -E_coul = 25259.8400 E_long = -30014.5604 Press = 1551.2335 -Volume = 10778.3856 ----------------- Step 85000 ----- CPU = 430.8970 (sec) ---------------- -TotEng = -3307.9522 KinEng = 660.5504 Temp = 306.0787 -PotEng = -3968.5026 E_bond = 0.6348 E_angle = 1.2094 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.3585 -E_coul = 25294.0536 E_long = -30017.7590 Press = -173.8283 -Volume = 11094.0610 ----------------- Step 90000 ----- CPU = 456.0392 (sec) ---------------- -TotEng = -3308.5391 KinEng = 632.5449 Temp = 293.1018 -PotEng = -3941.0840 E_bond = 0.3831 E_angle = 0.2982 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.9950 -E_coul = 25306.4788 E_long = -30015.2391 Press = 50.9077 -Volume = 11265.1646 ----------------- Step 95000 ----- CPU = 481.3817 (sec) ---------------- -TotEng = -3299.7922 KinEng = 673.6625 Temp = 312.1544 -PotEng = -3973.4547 E_bond = 0.5713 E_angle = 1.4981 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.9492 -E_coul = 25303.6817 E_long = -30014.1551 Press = 68.6369 -Volume = 10771.6270 ----------------- Step 100000 ----- CPU = 506.7657 (sec) ---------------- -TotEng = -3343.7747 KinEng = 646.8641 Temp = 299.7369 -PotEng = -3990.6388 E_bond = 0.1284 E_angle = 1.9991 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.7930 -E_coul = 25270.4479 E_long = -30016.0073 Press = 96.4773 -Volume = 11100.0056 -Loop time of 506.766 on 12 procs (12 MPI x 1 OpenMP) for 100000 steps with 1085 atoms +---------------- Step 5000 ----- CPU = 35.6334 (sec) ---------------- +TotEng = -3249.5229 KinEng = 677.1754 Temp = 313.7822 +PotEng = -3926.6982 E_bond = 0.4921 E_angle = 0.6490 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.6142 +E_coul = 25384.8948 E_long = -30017.3484 Press = -566.6334 +Volume = 11278.7440 +---------------- Step 10000 ----- CPU = 70.0499 (sec) ---------------- +TotEng = -3276.8678 KinEng = 662.6316 Temp = 307.0430 +PotEng = -3939.4994 E_bond = 0.6627 E_angle = 1.0477 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.4361 +E_coul = 25339.2546 E_long = -30016.9004 Press = -584.4715 +Volume = 11325.6159 +---------------- Step 15000 ----- CPU = 99.5198 (sec) ---------------- +TotEng = -3311.2008 KinEng = 658.2395 Temp = 305.0079 +PotEng = -3969.4403 E_bond = 0.7815 E_angle = 1.1111 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.0924 +E_coul = 25325.8730 E_long = -30019.2983 Press = -749.5951 +Volume = 11061.0213 +---------------- Step 20000 ----- CPU = 129.2813 (sec) ---------------- +TotEng = -3254.5767 KinEng = 642.7737 Temp = 297.8415 +PotEng = -3897.3504 E_bond = 0.6049 E_angle = 2.7012 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.3239 +E_coul = 25350.2488 E_long = -30014.2292 Press = 540.6539 +Volume = 11192.6338 +---------------- Step 25000 ----- CPU = 158.8454 (sec) ---------------- +TotEng = -3309.7550 KinEng = 649.2518 Temp = 300.8432 +PotEng = -3959.0067 E_bond = 0.1166 E_angle = 2.2399 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.6953 +E_coul = 25311.0030 E_long = -30016.0615 Press = 165.9297 +Volume = 10911.2056 +---------------- Step 30000 ----- CPU = 187.1305 (sec) ---------------- +TotEng = -3271.1290 KinEng = 644.3552 Temp = 298.5743 +PotEng = -3915.4842 E_bond = 1.2824 E_angle = 1.0668 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.6372 +E_coul = 25359.6488 E_long = -30014.1194 Press = -25.2790 +Volume = 11045.6402 +---------------- Step 35000 ----- CPU = 216.0127 (sec) ---------------- +TotEng = -3358.2879 KinEng = 646.9602 Temp = 299.7814 +PotEng = -4005.2481 E_bond = 1.4396 E_angle = 0.6800 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.9181 +E_coul = 25283.7560 E_long = -30015.0418 Press = -825.9387 +Volume = 11062.9820 +---------------- Step 40000 ----- CPU = 259.2223 (sec) ---------------- +TotEng = -3358.7363 KinEng = 641.3884 Temp = 297.1996 +PotEng = -4000.1248 E_bond = 0.1362 E_angle = 1.2822 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.3240 +E_coul = 25232.5610 E_long = -30014.4281 Press = 377.1957 +Volume = 10863.9606 +---------------- Step 45000 ----- CPU = 310.6046 (sec) ---------------- +TotEng = -3253.3446 KinEng = 680.1977 Temp = 315.1826 +PotEng = -3933.5423 E_bond = 0.3584 E_angle = 1.1126 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.0135 +E_coul = 25342.2382 E_long = -30015.2650 Press = 384.5640 +Volume = 10794.9551 +---------------- Step 50000 ----- CPU = 361.2744 (sec) ---------------- +TotEng = -3306.0628 KinEng = 668.4442 Temp = 309.7364 +PotEng = -3974.5070 E_bond = 0.1831 E_angle = 1.0466 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.2109 +E_coul = 25302.2909 E_long = -30017.2385 Press = 393.7984 +Volume = 10721.0608 +---------------- Step 55000 ----- CPU = 411.9845 (sec) ---------------- +TotEng = -3287.6409 KinEng = 651.3451 Temp = 301.8133 +PotEng = -3938.9861 E_bond = 0.4086 E_angle = 1.1786 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.9002 +E_coul = 25383.3694 E_long = -30014.8429 Press = -979.9206 +Volume = 11094.4863 +---------------- Step 60000 ----- CPU = 461.7814 (sec) ---------------- +TotEng = -3250.9162 KinEng = 655.2141 Temp = 303.6060 +PotEng = -3906.1303 E_bond = 0.8848 E_angle = 1.9456 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.9929 +E_coul = 25398.8259 E_long = -30014.7796 Press = -708.2780 +Volume = 11216.3172 +---------------- Step 65000 ----- CPU = 513.6779 (sec) ---------------- +TotEng = -3318.2283 KinEng = 622.1905 Temp = 288.3039 +PotEng = -3940.4188 E_bond = 0.4604 E_angle = 0.9267 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.9024 +E_coul = 25350.8128 E_long = -30014.5212 Press = -436.9603 +Volume = 11001.0061 +---------------- Step 70000 ----- CPU = 565.1234 (sec) ---------------- +TotEng = -3289.6806 KinEng = 661.9884 Temp = 306.7450 +PotEng = -3951.6690 E_bond = 1.7859 E_angle = 1.5718 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.5478 +E_coul = 25327.6383 E_long = -30016.2129 Press = -350.3347 +Volume = 11051.2214 +---------------- Step 75000 ----- CPU = 615.0250 (sec) ---------------- +TotEng = -3312.1374 KinEng = 651.7605 Temp = 302.0057 +PotEng = -3963.8979 E_bond = 0.3076 E_angle = 1.8688 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 804.7034 +E_coul = 25243.6581 E_long = -30014.4359 Press = 1282.6902 +Volume = 10948.8077 +---------------- Step 80000 ----- CPU = 666.0656 (sec) ---------------- +TotEng = -3317.0612 KinEng = 649.1331 Temp = 300.7883 +PotEng = -3966.1944 E_bond = 0.2876 E_angle = 0.7633 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.4099 +E_coul = 25286.7966 E_long = -30015.4518 Press = 427.2626 +Volume = 10921.5608 +---------------- Step 85000 ----- CPU = 716.8751 (sec) ---------------- +TotEng = -3309.6810 KinEng = 644.4863 Temp = 298.6351 +PotEng = -3954.1672 E_bond = 0.7701 E_angle = 2.0585 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.2228 +E_coul = 25278.8383 E_long = -30016.0570 Press = 768.7683 +Volume = 11045.4796 +---------------- Step 90000 ----- CPU = 768.2114 (sec) ---------------- +TotEng = -3337.9398 KinEng = 648.7464 Temp = 300.6091 +PotEng = -3986.6863 E_bond = 0.2227 E_angle = 0.7413 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.1124 +E_coul = 25308.1384 E_long = -30013.9010 Press = -298.2057 +Volume = 10769.7743 +---------------- Step 95000 ----- CPU = 819.9005 (sec) ---------------- +TotEng = -3298.7314 KinEng = 626.7861 Temp = 290.4333 +PotEng = -3925.5174 E_bond = 0.7661 E_angle = 0.7939 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.7105 +E_coul = 25378.1814 E_long = -30015.9692 Press = -676.3619 +Volume = 11083.1200 +---------------- Step 100000 ----- CPU = 871.2485 (sec) ---------------- +TotEng = -3238.7176 KinEng = 666.3859 Temp = 308.7827 +PotEng = -3905.1035 E_bond = 0.3554 E_angle = 1.3855 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 687.1995 +E_coul = 25420.5059 E_long = -30014.5498 Press = -1073.6795 +Volume = 11215.5371 +Loop time of 871.249 on 8 procs for 100000 steps with 1085 atoms -Pair time (%) = 342.417 (67.5691) -Bond time (%) = 0.0766285 (0.0151211) -Kspce time (%) = 79.9503 (15.7766) -Neigh time (%) = 7.03326 (1.38787) -Comm time (%) = 28.4883 (5.62159) -Outpt time (%) = 0.00139584 (0.000275441) -Other time (%) = 48.7986 (9.62942) +Performance: 9.917 ns/day, 2.420 hours/ns, 114.778 timesteps/s +97.5% CPU use with 8 MPI tasks x 1 OpenMP threads -Nlocal: 90.4167 ave 98 max 81 min -Histogram: 1 0 1 3 1 1 1 1 0 3 -Nghost: 3879.75 ave 3962 max 3797 min -Histogram: 1 2 1 1 1 0 1 3 1 1 -Neighs: 34006 ave 37375 max 29574 min -Histogram: 1 0 0 3 3 0 0 1 2 2 +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 571.46 | 642.37 | 698.94 | 161.2 | 73.73 +Bond | 0.08468 | 0.11745 | 0.22045 | 12.4 | 0.01 +Kspace | 87.701 | 144.35 | 215.17 | 340.1 | 16.57 +Neigh | 14.084 | 14.092 | 14.102 | 0.2 | 1.62 +Comm | 25.17 | 25.942 | 29.623 | 27.4 | 2.98 +Output | 0.0010577 | 0.0011206 | 0.0015347 | 0.5 | 0.00 +Modify | 29.816 | 39.801 | 41.687 | 60.0 | 4.57 +Other | | 4.577 | | | 0.53 -Total # of neighbors = 408072 -Ave neighs/atom = 376.103 -Ave special neighs/atom = 2.00922 -Neighbor list builds = 4058 +Nlocal: 135.625 ave 149 max 118 min +Histogram: 1 0 1 1 0 0 2 1 0 2 +Nghost: 4275.88 ave 4299 max 4254 min +Histogram: 1 0 1 2 1 0 1 0 1 1 +Neighs: 1.25000 ave 10 max 0 min +Histogram: 7 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 10 +Ave neighs/atom = 0.0092165899 +Ave special neighs/atom = 2.0092166 +Neighbor list builds = 4038 Dangerous builds = 1 reset_timestep 0 @@ -250,7 +287,7 @@ variable dq2 equal 0.06*v_dlambda compute FEP all fep ${TK} pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_dlambda atom charge 1 v_dq1 atom charge 2 v_dq2 compute FEP all fep 300 pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_dlambda atom charge 1 v_dq1 atom charge 2 v_dq2 -fix FEP all ave/time 20 4000 100000 c_FEP[1] c_FEP[2] file fep10.lmp +fix FEP all ave/time 20 4000 100000 c_FEP[1] c_FEP[2] file fep10.fep dump TRAJ all custom 20000 dump.lammpstrj id mol type element x y z ix iy iz dump_modify TRAJ element C H O H @@ -258,2477 +295,2533 @@ dump_modify TRAJ element C H O H run 2000000 PPPM initialization ... extracting TIP4P info from pair style - G vector (1/distance) = 0.285377 + using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339) + G vector (1/distance) = 0.28510443 grid = 15 15 15 stencil order = 5 - estimated absolute RMS force accuracy = 0.0147399 - estimated relative force accuracy = 4.43888e-05 - using double precision FFTs - 3d grid and FFT values/proc = 2352 450 + estimated absolute RMS force accuracy = 0.014893999 + estimated relative force accuracy = 4.4852836e-05 + using double precision FFTW3 + 3d grid and FFT values/proc = 2744 512 FEP settings ... temperature = 300.000000 tail no lj/cut/tip4p/long/soft lambda 1-2 3-4 1-1 charge 2-2 charge -Memory usage per processor = 10.1761 Mbytes +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12.25 + ghost atom cutoff = 12.25 + binsize = 6.125, bins = 4 4 4 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair lj/cut/coul/long, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (2) pair lj/cut/tip4p/long/soft, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) neighbor class addition, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +adapt lambda = 1 q1 = -0.24 q2 = 0.06 +Per MPI rank memory allocation (min/avg/max) = 12.26 | 12.27 | 12.28 Mbytes ---------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- -TotEng = -3343.9358 KinEng = 646.8641 Temp = 299.7369 -PotEng = -3990.7999 E_bond = 0.1284 E_angle = 1.9991 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.7930 -E_coul = 26952.6165 E_long = -31698.3370 Press = 89.8883 -Volume = 11100.0056 ----------------- Step 5000 ----- CPU = 25.1625 (sec) ---------------- -TotEng = -3331.3707 KinEng = 659.1419 Temp = 305.4260 -PotEng = -3990.5126 E_bond = 1.9669 E_angle = 0.9119 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.5689 -E_coul = 26934.3225 E_long = -31701.2828 Press = 870.8312 -Volume = 10728.9701 ----------------- Step 10000 ----- CPU = 51.9895 (sec) ---------------- -TotEng = -3281.2784 KinEng = 635.2801 Temp = 294.3692 -PotEng = -3916.5585 E_bond = 0.8601 E_angle = 1.5976 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.8741 -E_coul = 27042.7025 E_long = -31699.5928 Press = 394.8288 -Volume = 10981.5860 ----------------- Step 15000 ----- CPU = 77.9139 (sec) ---------------- -TotEng = -3249.7799 KinEng = 639.6635 Temp = 296.4004 -PotEng = -3889.4434 E_bond = 1.5415 E_angle = 1.8420 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.7615 -E_coul = 27086.5074 E_long = -31695.0958 Press = -30.1063 -Volume = 10927.1811 ----------------- Step 20000 ----- CPU = 104.0679 (sec) ---------------- -TotEng = -3309.7706 KinEng = 651.1862 Temp = 301.7396 -PotEng = -3960.9568 E_bond = 1.3622 E_angle = 3.5836 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.9620 -E_coul = 26963.0733 E_long = -31699.9378 Press = 737.6842 -Volume = 10935.9495 ----------------- Step 25000 ----- CPU = 131.9826 (sec) ---------------- -TotEng = -3315.5048 KinEng = 623.1978 Temp = 288.7706 -PotEng = -3938.7026 E_bond = 2.5972 E_angle = 1.2518 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.4210 -E_coul = 27024.5660 E_long = -31699.5385 Press = 62.1812 -Volume = 10756.4105 ----------------- Step 30000 ----- CPU = 159.9054 (sec) ---------------- -TotEng = -3277.5114 KinEng = 656.9437 Temp = 304.4074 -PotEng = -3934.4551 E_bond = 3.2555 E_angle = 2.2900 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.7398 -E_coul = 27046.0108 E_long = -31697.7512 Press = -403.4622 -Volume = 10928.1910 ----------------- Step 35000 ----- CPU = 187.1101 (sec) ---------------- -TotEng = -3327.7081 KinEng = 656.7188 Temp = 304.3033 -PotEng = -3984.4269 E_bond = 1.7182 E_angle = 2.9193 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.4916 -E_coul = 27007.5430 E_long = -31700.0990 Press = -530.1772 -Volume = 10856.5959 ----------------- Step 40000 ----- CPU = 214.9556 (sec) ---------------- -TotEng = -3326.4925 KinEng = 648.3389 Temp = 300.4202 -PotEng = -3974.8314 E_bond = 2.1212 E_angle = 1.1729 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.2450 -E_coul = 26990.0877 E_long = -31698.4582 Press = -294.6165 -Volume = 10896.2697 ----------------- Step 45000 ----- CPU = 242.5384 (sec) ---------------- -TotEng = -3308.7048 KinEng = 664.0751 Temp = 307.7119 -PotEng = -3972.7799 E_bond = 1.5336 E_angle = 1.9326 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.4176 -E_coul = 26948.8555 E_long = -31695.5192 Press = 733.0385 -Volume = 10911.9159 ----------------- Step 50000 ----- CPU = 270.0915 (sec) ---------------- -TotEng = -3335.6526 KinEng = 639.2824 Temp = 296.2237 -PotEng = -3974.9350 E_bond = 0.9708 E_angle = 0.3758 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.2374 -E_coul = 26947.8417 E_long = -31698.3606 Press = 624.4653 -Volume = 10912.7835 ----------------- Step 55000 ----- CPU = 297.5316 (sec) ---------------- -TotEng = -3320.8180 KinEng = 643.6516 Temp = 298.2483 -PotEng = -3964.4696 E_bond = 3.2882 E_angle = 1.4207 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.6524 -E_coul = 26984.5446 E_long = -31698.3754 Press = -246.1383 -Volume = 11125.6352 ----------------- Step 60000 ----- CPU = 325.3282 (sec) ---------------- -TotEng = -3263.6347 KinEng = 678.4358 Temp = 314.3662 -PotEng = -3942.0705 E_bond = 2.9236 E_angle = 1.2592 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.6507 -E_coul = 26977.2750 E_long = -31699.1790 Press = 843.1377 -Volume = 11096.6328 ----------------- Step 65000 ----- CPU = 353.2402 (sec) ---------------- -TotEng = -3257.2684 KinEng = 669.0257 Temp = 310.0059 -PotEng = -3926.2942 E_bond = 1.9584 E_angle = 0.8746 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.1078 -E_coul = 27012.1587 E_long = -31693.3935 Press = 336.0232 -Volume = 11104.9902 ----------------- Step 70000 ----- CPU = 380.8134 (sec) ---------------- -TotEng = -3327.5675 KinEng = 636.4220 Temp = 294.8983 -PotEng = -3963.9895 E_bond = 1.0712 E_angle = 1.2318 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.0665 -E_coul = 26996.8651 E_long = -31701.2241 Press = -412.8746 -Volume = 11163.6178 ----------------- Step 75000 ----- CPU = 408.2908 (sec) ---------------- -TotEng = -3295.7441 KinEng = 662.1741 Temp = 306.8310 -PotEng = -3957.9181 E_bond = 0.7547 E_angle = 2.0368 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.1445 -E_coul = 26984.6501 E_long = -31698.5043 Press = 518.1668 -Volume = 10839.2864 ----------------- Step 80000 ----- CPU = 435.3101 (sec) ---------------- -TotEng = -3357.6963 KinEng = 658.2469 Temp = 305.0113 -PotEng = -4015.9432 E_bond = 2.0831 E_angle = 4.0969 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.3792 -E_coul = 26881.6445 E_long = -31697.1469 Press = 300.5546 -Volume = 11194.0882 ----------------- Step 85000 ----- CPU = 461.7155 (sec) ---------------- -TotEng = -3288.6813 KinEng = 634.1605 Temp = 293.8504 -PotEng = -3922.8419 E_bond = 0.8623 E_angle = 1.8954 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.2676 -E_coul = 27031.9203 E_long = -31697.7875 Press = 155.3285 -Volume = 11056.3604 ----------------- Step 90000 ----- CPU = 489.2288 (sec) ---------------- -TotEng = -3343.3133 KinEng = 623.1873 Temp = 288.7658 -PotEng = -3966.5006 E_bond = 1.6531 E_angle = 3.5962 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.3485 -E_coul = 26977.0636 E_long = -31697.1619 Press = -90.2406 -Volume = 11056.4857 ----------------- Step 95000 ----- CPU = 516.8426 (sec) ---------------- -TotEng = -3250.6153 KinEng = 674.2486 Temp = 312.4260 -PotEng = -3924.8639 E_bond = 2.2313 E_angle = 2.5476 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.1929 -E_coul = 27075.7615 E_long = -31696.5971 Press = -1047.3309 -Volume = 11021.2325 +TotEng = -3238.4288 KinEng = 666.3859 Temp = 308.7827 +PotEng = -3904.8147 E_bond = 0.3554 E_angle = 1.3855 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 687.1995 +E_coul = 27072.5337 E_long = -31666.2888 Press = -887.2683 +Volume = 11215.5371 +---------------- Step 5000 ----- CPU = 51.0766 (sec) ---------------- +TotEng = -3335.8167 KinEng = 649.2422 Temp = 300.8388 +PotEng = -3985.0589 E_bond = 0.3227 E_angle = 0.5748 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 821.7935 +E_coul = 26860.9449 E_long = -31668.6949 Press = 1541.9346 +Volume = 10821.0717 +---------------- Step 10000 ----- CPU = 103.7277 (sec) ---------------- +TotEng = -3303.6452 KinEng = 639.0660 Temp = 296.1235 +PotEng = -3942.7113 E_bond = 0.0996 E_angle = 0.7205 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.1501 +E_coul = 27002.5192 E_long = -31665.2006 Press = -70.9028 +Volume = 10716.2503 +---------------- Step 15000 ----- CPU = 156.6971 (sec) ---------------- +TotEng = -3270.1086 KinEng = 643.5091 Temp = 298.1823 +PotEng = -3913.6177 E_bond = 0.2313 E_angle = 0.4289 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 802.6937 +E_coul = 26949.0361 E_long = -31666.0078 Press = 1884.1863 +Volume = 10850.7373 +---------------- Step 20000 ----- CPU = 209.1615 (sec) ---------------- +TotEng = -3264.5064 KinEng = 660.0630 Temp = 305.8528 +PotEng = -3924.5694 E_bond = 0.2620 E_angle = 1.2314 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.4062 +E_coul = 27018.3588 E_long = -31665.8278 Press = 31.8180 +Volume = 10825.1112 +---------------- Step 25000 ----- CPU = 264.3782 (sec) ---------------- +TotEng = -3317.2013 KinEng = 630.1309 Temp = 291.9833 +PotEng = -3947.3322 E_bond = 0.3116 E_angle = 0.7358 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.7086 +E_coul = 26971.0424 E_long = -31669.1306 Press = 652.9826 +Volume = 10918.1309 +---------------- Step 30000 ----- CPU = 320.2545 (sec) ---------------- +TotEng = -3351.4168 KinEng = 596.0266 Temp = 276.1803 +PotEng = -3947.4434 E_bond = 0.1118 E_angle = 1.9620 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.8243 +E_coul = 26955.7253 E_long = -31666.0668 Press = 498.7268 +Volume = 10888.8544 +---------------- Step 35000 ----- CPU = 375.8992 (sec) ---------------- +TotEng = -3371.1959 KinEng = 633.2481 Temp = 293.4276 +PotEng = -4004.4440 E_bond = 0.2437 E_angle = 1.0526 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.4139 +E_coul = 26936.8692 E_long = -31668.0235 Press = -878.4471 +Volume = 10942.5746 +---------------- Step 40000 ----- CPU = 431.6431 (sec) ---------------- +TotEng = -3300.4340 KinEng = 671.7197 Temp = 311.2542 +PotEng = -3972.1537 E_bond = 0.2126 E_angle = 1.1020 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.4450 +E_coul = 26961.1040 E_long = -31668.0174 Press = 251.6735 +Volume = 10708.4416 +---------------- Step 45000 ----- CPU = 487.8248 (sec) ---------------- +TotEng = -3268.6017 KinEng = 643.7041 Temp = 298.2726 +PotEng = -3912.3057 E_bond = 1.0686 E_angle = 0.6610 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.7519 +E_coul = 27045.4383 E_long = -31668.2256 Press = -92.2244 +Volume = 10836.8968 +---------------- Step 50000 ----- CPU = 543.0450 (sec) ---------------- +TotEng = -3300.3278 KinEng = 661.0551 Temp = 306.3125 +PotEng = -3961.3829 E_bond = 0.1381 E_angle = 2.3022 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.2770 +E_coul = 26955.5459 E_long = -31667.6461 Press = 632.0050 +Volume = 10782.1259 +---------------- Step 55000 ----- CPU = 597.2867 (sec) ---------------- +TotEng = -3379.3367 KinEng = 628.5280 Temp = 291.2405 +PotEng = -4007.8647 E_bond = 0.3564 E_angle = 1.8735 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.5455 +E_coul = 26871.2171 E_long = -31668.8573 Press = 685.6225 +Volume = 10896.4239 +---------------- Step 60000 ----- CPU = 651.3740 (sec) ---------------- +TotEng = -3364.7945 KinEng = 617.5017 Temp = 286.1312 +PotEng = -3982.2962 E_bond = 2.1694 E_angle = 2.0545 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.2177 +E_coul = 26895.9607 E_long = -31668.6986 Press = 787.1075 +Volume = 10971.5820 +---------------- Step 65000 ----- CPU = 707.2012 (sec) ---------------- +TotEng = -3322.5163 KinEng = 608.8047 Temp = 282.1013 +PotEng = -3931.3210 E_bond = 1.0937 E_angle = 0.7497 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.2853 +E_coul = 26960.4096 E_long = -31664.8593 Press = 752.8217 +Volume = 10866.3010 +---------------- Step 70000 ----- CPU = 762.4037 (sec) ---------------- +TotEng = -3340.7276 KinEng = 638.4137 Temp = 295.8212 +PotEng = -3979.1413 E_bond = 1.1463 E_angle = 1.6793 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.5208 +E_coul = 26944.6029 E_long = -31667.0905 Press = -957.3639 +Volume = 11408.6910 +---------------- Step 75000 ----- CPU = 817.7411 (sec) ---------------- +TotEng = -3333.9967 KinEng = 651.2292 Temp = 301.7595 +PotEng = -3985.2259 E_bond = 0.8435 E_angle = 3.3756 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.4684 +E_coul = 26926.7778 E_long = -31668.6914 Press = 165.6328 +Volume = 10862.8700 +---------------- Step 80000 ----- CPU = 873.4117 (sec) ---------------- +TotEng = -3356.4197 KinEng = 620.3760 Temp = 287.4631 +PotEng = -3976.7957 E_bond = 1.5321 E_angle = 0.5394 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.2256 +E_coul = 26949.7390 E_long = -31664.8318 Press = -567.7401 +Volume = 11141.4486 +---------------- Step 85000 ----- CPU = 928.7191 (sec) ---------------- +TotEng = -3280.6313 KinEng = 655.3744 Temp = 303.6803 +PotEng = -3936.0057 E_bond = 1.1022 E_angle = 3.2255 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.8263 +E_coul = 27032.6604 E_long = -31668.8201 Press = -1290.2168 +Volume = 11170.1613 +---------------- Step 90000 ----- CPU = 983.9572 (sec) ---------------- +TotEng = -3312.2252 KinEng = 642.0373 Temp = 297.5003 +PotEng = -3954.2625 E_bond = 1.6095 E_angle = 1.2538 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.2828 +E_coul = 26951.1656 E_long = -31665.5742 Press = 312.9361 +Volume = 10916.6185 +---------------- Step 95000 ----- CPU = 1038.9906 (sec) ---------------- +TotEng = -3321.7822 KinEng = 634.7187 Temp = 294.1091 +PotEng = -3956.5009 E_bond = 1.3923 E_angle = 1.3670 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.9508 +E_coul = 27005.1455 E_long = -31669.3564 Press = -768.1237 +Volume = 11123.6582 adapt lambda = 0.95 q1 = -0.228 q2 = 0.057 ----------------- Step 100000 ----- CPU = 544.3155 (sec) ---------------- -TotEng = -3312.9914 KinEng = 645.3784 Temp = 299.0485 -PotEng = -3958.3698 E_bond = 1.7632 E_angle = 1.6220 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.3396 -E_coul = 27010.1076 E_long = -31701.2022 Press = -418.6676 -Volume = 11014.7737 ----------------- Step 105000 ----- CPU = 569.7121 (sec) ---------------- -TotEng = -3319.0356 KinEng = 636.3517 Temp = 294.8658 -PotEng = -3955.3874 E_bond = 0.5700 E_angle = 3.8335 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.9497 -E_coul = 27019.0268 E_long = -31700.7673 Press = -335.8495 -Volume = 10890.4805 ----------------- Step 110000 ----- CPU = 595.3950 (sec) ---------------- -TotEng = -3298.4538 KinEng = 637.7614 Temp = 295.5190 -PotEng = -3936.2152 E_bond = 1.5939 E_angle = 1.4700 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.7488 -E_coul = 27008.1073 E_long = -31698.1352 Press = -135.4619 -Volume = 11169.3635 ----------------- Step 115000 ----- CPU = 620.6922 (sec) ---------------- -TotEng = -3274.9836 KinEng = 639.3918 Temp = 296.2744 -PotEng = -3914.3754 E_bond = 1.4386 E_angle = 1.1038 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 668.7659 -E_coul = 27110.0675 E_long = -31695.7512 Press = -1375.1957 -Volume = 11214.0361 ----------------- Step 120000 ----- CPU = 646.9279 (sec) ---------------- -TotEng = -3312.9357 KinEng = 652.0775 Temp = 302.1526 -PotEng = -3965.0132 E_bond = 1.9978 E_angle = 2.2007 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.9527 -E_coul = 27004.3777 E_long = -31695.5421 Press = -829.5791 -Volume = 11086.6888 ----------------- Step 125000 ----- CPU = 674.1012 (sec) ---------------- -TotEng = -3357.8965 KinEng = 656.3748 Temp = 304.1438 -PotEng = -4014.2713 E_bond = 0.8341 E_angle = 1.6063 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 815.0949 -E_coul = 26864.6866 E_long = -31696.4932 Press = 1003.1985 -Volume = 10964.2803 ----------------- Step 130000 ----- CPU = 701.0863 (sec) ---------------- -TotEng = -3307.9232 KinEng = 661.4543 Temp = 306.4975 -PotEng = -3969.3775 E_bond = 2.6743 E_angle = 3.4662 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.9012 -E_coul = 26924.0091 E_long = -31697.4283 Press = 891.3830 -Volume = 11096.0533 ----------------- Step 135000 ----- CPU = 728.6932 (sec) ---------------- -TotEng = -3285.0261 KinEng = 661.2941 Temp = 306.4233 -PotEng = -3946.3202 E_bond = 1.1453 E_angle = 0.3465 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.3053 -E_coul = 27017.2155 E_long = -31697.3328 Press = -279.9140 -Volume = 11038.6406 ----------------- Step 140000 ----- CPU = 756.1112 (sec) ---------------- -TotEng = -3273.3943 KinEng = 656.3916 Temp = 304.1516 -PotEng = -3929.7859 E_bond = 3.4275 E_angle = 1.8052 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.4856 -E_coul = 27067.8647 E_long = -31699.3688 Press = -297.3858 -Volume = 10907.1157 ----------------- Step 145000 ----- CPU = 783.0508 (sec) ---------------- -TotEng = -3355.9788 KinEng = 605.1737 Temp = 280.4188 -PotEng = -3961.1525 E_bond = 2.3606 E_angle = 1.3265 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.2421 -E_coul = 26999.9912 E_long = -31699.0729 Press = 125.6851 -Volume = 10793.5343 ----------------- Step 150000 ----- CPU = 810.8056 (sec) ---------------- -TotEng = -3390.7032 KinEng = 634.0941 Temp = 293.8197 -PotEng = -4024.7973 E_bond = 2.3521 E_angle = 1.2409 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.1086 -E_coul = 26960.1163 E_long = -31699.6153 Press = -755.3418 -Volume = 10700.3887 ----------------- Step 155000 ----- CPU = 839.1286 (sec) ---------------- -TotEng = -3309.9261 KinEng = 666.8590 Temp = 309.0019 -PotEng = -3976.7851 E_bond = 1.9612 E_angle = 2.9435 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.0314 -E_coul = 26987.4053 E_long = -31697.1264 Press = -382.9719 -Volume = 10931.4084 ----------------- Step 160000 ----- CPU = 866.5827 (sec) ---------------- -TotEng = -3306.3482 KinEng = 644.9991 Temp = 298.8727 -PotEng = -3951.3473 E_bond = 2.3784 E_angle = 3.8798 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.7263 -E_coul = 27004.2797 E_long = -31695.6115 Press = -287.3127 -Volume = 11018.9921 ----------------- Step 165000 ----- CPU = 893.9539 (sec) ---------------- -TotEng = -3298.2382 KinEng = 624.6763 Temp = 289.4557 -PotEng = -3922.9145 E_bond = 1.4405 E_angle = 2.4428 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.7940 -E_coul = 27023.6537 E_long = -31696.2455 Press = -23.1891 -Volume = 11195.4833 ----------------- Step 170000 ----- CPU = 921.5658 (sec) ---------------- -TotEng = -3367.2448 KinEng = 618.7241 Temp = 286.6977 -PotEng = -3985.9689 E_bond = 3.2226 E_angle = 1.4178 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.3673 -E_coul = 26926.4133 E_long = -31700.3899 Press = 552.9935 -Volume = 10909.1780 ----------------- Step 175000 ----- CPU = 949.5725 (sec) ---------------- -TotEng = -3312.2664 KinEng = 619.6305 Temp = 287.1177 -PotEng = -3931.8968 E_bond = 3.1460 E_angle = 2.2297 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 685.4122 -E_coul = 27076.6794 E_long = -31699.3642 Press = -1249.1495 -Volume = 11096.4420 ----------------- Step 180000 ----- CPU = 977.4163 (sec) ---------------- -TotEng = -3322.0331 KinEng = 645.7769 Temp = 299.2331 -PotEng = -3967.8100 E_bond = 3.0030 E_angle = 1.7461 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.2128 -E_coul = 26969.7108 E_long = -31695.4827 Press = 371.1394 -Volume = 10937.7714 ----------------- Step 185000 ----- CPU = 1005.1428 (sec) ---------------- -TotEng = -3385.9768 KinEng = 656.4477 Temp = 304.1776 -PotEng = -4042.4245 E_bond = 1.0007 E_angle = 4.4014 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.0898 -E_coul = 26888.1358 E_long = -31699.0522 Press = -199.5974 -Volume = 10952.3734 ----------------- Step 190000 ----- CPU = 1032.5904 (sec) ---------------- -TotEng = -3310.3343 KinEng = 633.7541 Temp = 293.6621 -PotEng = -3944.0884 E_bond = 3.4692 E_angle = 0.5351 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.0978 -E_coul = 26984.6470 E_long = -31697.8376 Press = 456.1527 -Volume = 10994.9205 ----------------- Step 195000 ----- CPU = 1060.7912 (sec) ---------------- -TotEng = -3303.5913 KinEng = 651.7036 Temp = 301.9793 -PotEng = -3955.2949 E_bond = 0.9622 E_angle = 1.6080 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.1812 -E_coul = 27002.9745 E_long = -31698.0207 Press = -77.9729 -Volume = 10938.5673 +---------------- Step 100000 ----- CPU = 1094.3573 (sec) ---------------- +TotEng = -3242.7723 KinEng = 657.4354 Temp = 304.6353 +PotEng = -3900.2077 E_bond = 0.4630 E_angle = 0.8479 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 684.8003 +E_coul = 27081.8195 E_long = -31668.1384 Press = -318.8299 +Volume = 10871.5900 +---------------- Step 105000 ----- CPU = 1147.1655 (sec) ---------------- +TotEng = -3295.7549 KinEng = 663.2122 Temp = 307.3121 +PotEng = -3958.9672 E_bond = 1.1863 E_angle = 1.5790 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 656.3895 +E_coul = 27052.0860 E_long = -31670.2078 Press = -1576.9773 +Volume = 11037.5010 +---------------- Step 110000 ----- CPU = 1197.8597 (sec) ---------------- +TotEng = -3287.0193 KinEng = 649.1851 Temp = 300.8123 +PotEng = -3936.2044 E_bond = 1.0215 E_angle = 2.8465 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.5450 +E_coul = 27037.5336 E_long = -31669.1510 Press = -1464.0354 +Volume = 11321.6192 +---------------- Step 115000 ----- CPU = 1248.7239 (sec) ---------------- +TotEng = -3311.5134 KinEng = 658.6436 Temp = 305.1952 +PotEng = -3970.1571 E_bond = 0.6856 E_angle = 0.7784 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.2799 +E_coul = 26978.7782 E_long = -31667.6790 Press = -852.6587 +Volume = 11193.3207 +---------------- Step 120000 ----- CPU = 1300.5133 (sec) ---------------- +TotEng = -3353.8475 KinEng = 638.8277 Temp = 296.0131 +PotEng = -3992.6751 E_bond = 0.3809 E_angle = 1.9922 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.4726 +E_coul = 26898.9044 E_long = -31666.4253 Press = 192.2667 +Volume = 10968.1679 +---------------- Step 125000 ----- CPU = 1356.4309 (sec) ---------------- +TotEng = -3311.2379 KinEng = 640.6164 Temp = 296.8419 +PotEng = -3951.8543 E_bond = 0.8675 E_angle = 3.1351 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.0879 +E_coul = 26949.5552 E_long = -31664.5000 Press = 465.9414 +Volume = 11047.7837 +---------------- Step 130000 ----- CPU = 1412.0595 (sec) ---------------- +TotEng = -3275.3458 KinEng = 669.7630 Temp = 310.3475 +PotEng = -3945.1088 E_bond = 0.6802 E_angle = 1.5983 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.3980 +E_coul = 27011.9268 E_long = -31666.7121 Press = -716.1341 +Volume = 11047.4197 +---------------- Step 135000 ----- CPU = 1468.2001 (sec) ---------------- +TotEng = -3243.0579 KinEng = 655.5438 Temp = 303.7588 +PotEng = -3898.6017 E_bond = 0.5433 E_angle = 0.9613 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.2150 +E_coul = 27019.3814 E_long = -31666.7027 Press = 403.1722 +Volume = 11203.9914 +---------------- Step 140000 ----- CPU = 1524.5364 (sec) ---------------- +TotEng = -3350.4879 KinEng = 672.8658 Temp = 311.7853 +PotEng = -4023.3537 E_bond = 0.3629 E_angle = 1.3447 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.3335 +E_coul = 26887.5768 E_long = -31670.9716 Press = 210.7947 +Volume = 10743.4321 +---------------- Step 145000 ----- CPU = 1580.5787 (sec) ---------------- +TotEng = -3343.6416 KinEng = 612.8459 Temp = 283.9739 +PotEng = -3956.4875 E_bond = 0.6743 E_angle = 1.6793 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 827.4844 +E_coul = 26882.7734 E_long = -31669.0988 Press = 1441.0026 +Volume = 11083.5728 +---------------- Step 150000 ----- CPU = 1634.8026 (sec) ---------------- +TotEng = -3280.2900 KinEng = 694.6386 Temp = 321.8741 +PotEng = -3974.9287 E_bond = 0.5583 E_angle = 1.5379 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.5503 +E_coul = 26947.4837 E_long = -31668.0588 Press = 274.4745 +Volume = 10880.5380 +---------------- Step 155000 ----- CPU = 1691.3788 (sec) ---------------- +TotEng = -3324.7883 KinEng = 647.3400 Temp = 299.9574 +PotEng = -3972.1283 E_bond = 0.8767 E_angle = 1.4087 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.6817 +E_coul = 26941.2329 E_long = -31665.3283 Press = 323.3037 +Volume = 10675.7932 +---------------- Step 160000 ----- CPU = 1748.8866 (sec) ---------------- +TotEng = -3299.2891 KinEng = 661.0284 Temp = 306.3002 +PotEng = -3960.3174 E_bond = 0.8343 E_angle = 1.2199 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.6775 +E_coul = 26930.0222 E_long = -31669.0713 Press = 1204.0623 +Volume = 10697.8634 +---------------- Step 165000 ----- CPU = 1805.3282 (sec) ---------------- +TotEng = -3321.3987 KinEng = 653.4194 Temp = 302.7744 +PotEng = -3974.8181 E_bond = 0.5055 E_angle = 0.6169 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.6164 +E_coul = 26904.2502 E_long = -31668.8070 Press = 849.2124 +Volume = 10904.9624 +---------------- Step 170000 ----- CPU = 1860.5083 (sec) ---------------- +TotEng = -3331.1358 KinEng = 647.9590 Temp = 300.2442 +PotEng = -3979.0948 E_bond = 0.9918 E_angle = 2.2343 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.8852 +E_coul = 26988.0707 E_long = -31668.2767 Press = -1267.3062 +Volume = 11049.4308 +---------------- Step 175000 ----- CPU = 1916.1128 (sec) ---------------- +TotEng = -3369.4098 KinEng = 641.2188 Temp = 297.1210 +PotEng = -4010.6286 E_bond = 0.5064 E_angle = 2.1078 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.5051 +E_coul = 26867.1641 E_long = -31666.9120 Press = 38.8437 +Volume = 11148.5273 +---------------- Step 180000 ----- CPU = 1971.4419 (sec) ---------------- +TotEng = -3334.4336 KinEng = 643.4136 Temp = 298.1380 +PotEng = -3977.8473 E_bond = 0.1585 E_angle = 1.9893 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.4203 +E_coul = 26936.0305 E_long = -31668.4459 Press = -125.1326 +Volume = 11116.3214 +---------------- Step 185000 ----- CPU = 2027.5630 (sec) ---------------- +TotEng = -3303.5669 KinEng = 650.7552 Temp = 301.5399 +PotEng = -3954.3221 E_bond = 0.4152 E_angle = 1.5748 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.3623 +E_coul = 26960.7817 E_long = -31665.4561 Press = 6.1221 +Volume = 11102.5217 +---------------- Step 190000 ----- CPU = 2083.6952 (sec) ---------------- +TotEng = -3360.8678 KinEng = 640.2984 Temp = 296.6945 +PotEng = -4001.1662 E_bond = 0.3345 E_angle = 1.8199 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.6720 +E_coul = 26908.4798 E_long = -31669.4725 Press = 357.1182 +Volume = 10806.9274 +---------------- Step 195000 ----- CPU = 2137.9546 (sec) ---------------- +TotEng = -3329.7702 KinEng = 618.1422 Temp = 286.4280 +PotEng = -3947.9124 E_bond = 0.2600 E_angle = 1.4125 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.2150 +E_coul = 26931.6292 E_long = -31665.4292 Press = 745.3542 +Volume = 10920.4477 adapt lambda = 0.9 q1 = -0.216 q2 = 0.054 ----------------- Step 200000 ----- CPU = 1088.3068 (sec) ---------------- -TotEng = -3308.3725 KinEng = 655.1809 Temp = 303.5906 -PotEng = -3963.5534 E_bond = 2.9662 E_angle = 0.7779 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.0478 -E_coul = 26990.8451 E_long = -31696.1904 Press = 530.2010 -Volume = 10742.0215 ----------------- Step 205000 ----- CPU = 1114.5847 (sec) ---------------- -TotEng = -3290.2338 KinEng = 651.3972 Temp = 301.8374 -PotEng = -3941.6310 E_bond = 3.2779 E_angle = 1.8601 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.4750 -E_coul = 26984.5985 E_long = -31695.8424 Press = 247.1216 -Volume = 11046.3863 ----------------- Step 210000 ----- CPU = 1140.4399 (sec) ---------------- -TotEng = -3274.8066 KinEng = 665.6919 Temp = 308.4611 -PotEng = -3940.4985 E_bond = 1.5035 E_angle = 1.4804 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 816.8780 -E_coul = 26937.2185 E_long = -31697.5790 Press = 1797.7130 -Volume = 10966.4369 ----------------- Step 215000 ----- CPU = 1166.1315 (sec) ---------------- -TotEng = -3297.7561 KinEng = 649.4088 Temp = 300.9160 -PotEng = -3947.1649 E_bond = 3.8342 E_angle = 1.8311 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.5396 -E_coul = 27039.3312 E_long = -31695.7010 Press = -1287.8502 -Volume = 11118.4632 ----------------- Step 220000 ----- CPU = 1191.7287 (sec) ---------------- -TotEng = -3281.2891 KinEng = 666.3034 Temp = 308.7444 -PotEng = -3947.5925 E_bond = 0.5564 E_angle = 2.1993 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.5244 -E_coul = 26966.6190 E_long = -31697.4917 Press = 481.9149 -Volume = 11208.9091 ----------------- Step 225000 ----- CPU = 1219.0394 (sec) ---------------- -TotEng = -3324.9173 KinEng = 653.7480 Temp = 302.9267 -PotEng = -3978.6653 E_bond = 2.4138 E_angle = 1.4318 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.2023 -E_coul = 26908.6045 E_long = -31696.3177 Press = 1120.7573 -Volume = 10916.4467 ----------------- Step 230000 ----- CPU = 1247.4369 (sec) ---------------- -TotEng = -3314.9787 KinEng = 646.6027 Temp = 299.6157 -PotEng = -3961.5814 E_bond = 1.0877 E_angle = 1.7719 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.6840 -E_coul = 27036.2438 E_long = -31697.3689 Press = -980.1720 -Volume = 11031.3351 ----------------- Step 235000 ----- CPU = 1274.9584 (sec) ---------------- -TotEng = -3315.0972 KinEng = 635.6090 Temp = 294.5216 -PotEng = -3950.7062 E_bond = 2.6968 E_angle = 1.6314 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.5683 -E_coul = 27016.9459 E_long = -31696.5486 Press = 88.7956 -Volume = 10738.1042 ----------------- Step 240000 ----- CPU = 1302.2551 (sec) ---------------- -TotEng = -3316.2953 KinEng = 622.8250 Temp = 288.5979 -PotEng = -3939.1203 E_bond = 1.1784 E_angle = 1.7143 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.8697 -E_coul = 27002.8812 E_long = -31695.7639 Press = -199.5235 -Volume = 11184.0075 ----------------- Step 245000 ----- CPU = 1329.3935 (sec) ---------------- -TotEng = -3372.4250 KinEng = 633.2955 Temp = 293.4496 -PotEng = -4005.7205 E_bond = 1.7420 E_angle = 1.5843 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.6639 -E_coul = 26890.7690 E_long = -31694.4797 Press = 690.2714 -Volume = 10775.6159 ----------------- Step 250000 ----- CPU = 1356.6192 (sec) ---------------- -TotEng = -3318.9445 KinEng = 622.0694 Temp = 288.2478 -PotEng = -3941.0139 E_bond = 0.0627 E_angle = 1.2206 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.4479 -E_coul = 27026.6423 E_long = -31697.3874 Press = 338.3653 -Volume = 10850.8673 ----------------- Step 255000 ----- CPU = 1383.9561 (sec) ---------------- -TotEng = -3289.3478 KinEng = 637.7728 Temp = 295.5243 -PotEng = -3927.1207 E_bond = 0.4002 E_angle = 0.5717 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.9822 -E_coul = 27046.1626 E_long = -31698.2374 Press = 474.1028 -Volume = 10726.5636 ----------------- Step 260000 ----- CPU = 1410.7985 (sec) ---------------- -TotEng = -3316.8380 KinEng = 664.8403 Temp = 308.0665 -PotEng = -3981.6784 E_bond = 0.7207 E_angle = 0.5166 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.8551 -E_coul = 26995.8366 E_long = -31697.6073 Press = -942.9008 -Volume = 11170.5250 ----------------- Step 265000 ----- CPU = 1438.2826 (sec) ---------------- -TotEng = -3295.2338 KinEng = 648.0117 Temp = 300.2687 -PotEng = -3943.2455 E_bond = 1.6395 E_angle = 3.5922 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.1491 -E_coul = 26985.2531 E_long = -31696.8794 Press = 365.3371 -Volume = 11099.3339 ----------------- Step 270000 ----- CPU = 1465.3861 (sec) ---------------- -TotEng = -3332.9248 KinEng = 627.8289 Temp = 290.9165 -PotEng = -3960.7537 E_bond = 0.8516 E_angle = 1.6139 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 692.0540 -E_coul = 27040.3732 E_long = -31695.6464 Press = -1244.4029 -Volume = 10952.9587 ----------------- Step 275000 ----- CPU = 1492.5799 (sec) ---------------- -TotEng = -3299.0072 KinEng = 672.7655 Temp = 311.7388 -PotEng = -3971.7727 E_bond = 2.6993 E_angle = 1.8217 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.2411 -E_coul = 26974.1769 E_long = -31700.7117 Press = 246.3867 -Volume = 10951.5376 ----------------- Step 280000 ----- CPU = 1519.5162 (sec) ---------------- -TotEng = -3287.4147 KinEng = 653.9704 Temp = 303.0297 -PotEng = -3941.3851 E_bond = 2.4287 E_angle = 3.4491 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.0350 -E_coul = 27042.7172 E_long = -31699.0151 Press = -1128.8974 -Volume = 11149.6320 ----------------- Step 285000 ----- CPU = 1547.6955 (sec) ---------------- -TotEng = -3314.8550 KinEng = 666.3535 Temp = 308.7677 -PotEng = -3981.2085 E_bond = 1.0301 E_angle = 1.8649 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.5437 -E_coul = 26967.2468 E_long = -31697.8940 Press = -416.2362 -Volume = 11098.4359 ----------------- Step 290000 ----- CPU = 1575.1641 (sec) ---------------- -TotEng = -3304.9040 KinEng = 588.2260 Temp = 272.5658 -PotEng = -3893.1300 E_bond = 1.6090 E_angle = 0.3954 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.4980 -E_coul = 27062.9605 E_long = -31697.5928 Press = 348.2407 -Volume = 11074.2230 ----------------- Step 295000 ----- CPU = 1602.8596 (sec) ---------------- -TotEng = -3377.4388 KinEng = 619.0606 Temp = 286.8536 -PotEng = -3996.4995 E_bond = 1.1556 E_angle = 0.9323 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 809.9898 -E_coul = 26890.0203 E_long = -31698.5975 Press = 637.0729 -Volume = 10990.7460 +---------------- Step 200000 ----- CPU = 2191.7878 (sec) ---------------- +TotEng = -3242.9155 KinEng = 648.7907 Temp = 300.6296 +PotEng = -3891.7062 E_bond = 0.5748 E_angle = 0.8721 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.6283 +E_coul = 27081.1865 E_long = -31668.9679 Press = -628.7188 +Volume = 10985.1023 +---------------- Step 205000 ----- CPU = 2242.0074 (sec) ---------------- +TotEng = -3268.8985 KinEng = 623.4008 Temp = 288.8647 +PotEng = -3892.2993 E_bond = 0.2744 E_angle = 1.8840 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.7305 +E_coul = 27027.0305 E_long = -31669.2188 Press = 683.3985 +Volume = 10918.6674 +---------------- Step 210000 ----- CPU = 2291.9957 (sec) ---------------- +TotEng = -3357.8135 KinEng = 650.1500 Temp = 301.2594 +PotEng = -4007.9634 E_bond = 0.5337 E_angle = 0.5313 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.0418 +E_coul = 26891.5531 E_long = -31666.6234 Press = -173.0635 +Volume = 11136.9420 +---------------- Step 215000 ----- CPU = 2343.7781 (sec) ---------------- +TotEng = -3277.8135 KinEng = 652.2864 Temp = 302.2494 +PotEng = -3930.1000 E_bond = 0.2144 E_angle = 1.1704 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.2743 +E_coul = 27031.4561 E_long = -31666.2152 Press = -783.7720 +Volume = 11080.1234 +---------------- Step 220000 ----- CPU = 2396.0453 (sec) ---------------- +TotEng = -3258.6810 KinEng = 650.3197 Temp = 301.3381 +PotEng = -3909.0007 E_bond = 0.8447 E_angle = 0.8568 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.5912 +E_coul = 27017.5288 E_long = -31664.8221 Press = 10.4350 +Volume = 11072.5036 +---------------- Step 225000 ----- CPU = 2451.4223 (sec) ---------------- +TotEng = -3352.5051 KinEng = 632.2203 Temp = 292.9514 +PotEng = -3984.7254 E_bond = 1.4952 E_angle = 1.4931 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.4849 +E_coul = 26937.8603 E_long = -31666.0590 Press = -131.4237 +Volume = 10971.6985 +---------------- Step 230000 ----- CPU = 2506.2660 (sec) ---------------- +TotEng = -3344.0398 KinEng = 644.2435 Temp = 298.5226 +PotEng = -3988.2833 E_bond = 0.6013 E_angle = 0.6982 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.7592 +E_coul = 26931.4996 E_long = -31669.8416 Press = -249.9668 +Volume = 11082.7434 +---------------- Step 235000 ----- CPU = 2561.0106 (sec) ---------------- +TotEng = -3313.1917 KinEng = 666.3282 Temp = 308.7559 +PotEng = -3979.5198 E_bond = 0.2061 E_angle = 1.4350 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.2036 +E_coul = 26964.7622 E_long = -31668.1267 Press = -567.8442 +Volume = 11008.3335 +---------------- Step 240000 ----- CPU = 2615.8896 (sec) ---------------- +TotEng = -3296.9349 KinEng = 644.3328 Temp = 298.5640 +PotEng = -3941.2677 E_bond = 0.2896 E_angle = 1.7019 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.5158 +E_coul = 27005.7868 E_long = -31666.5618 Press = -480.1116 +Volume = 11159.0381 +---------------- Step 245000 ----- CPU = 2671.2868 (sec) ---------------- +TotEng = -3242.0932 KinEng = 647.8857 Temp = 300.2102 +PotEng = -3889.9789 E_bond = 1.7715 E_angle = 1.0061 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.6079 +E_coul = 27057.1342 E_long = -31666.4986 Press = 94.3884 +Volume = 11081.2836 +---------------- Step 250000 ----- CPU = 2728.2594 (sec) ---------------- +TotEng = -3257.8677 KinEng = 664.9930 Temp = 308.1372 +PotEng = -3922.8607 E_bond = 1.1802 E_angle = 0.5243 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.7770 +E_coul = 26954.2681 E_long = -31666.6102 Press = 1458.6951 +Volume = 10871.9408 +---------------- Step 255000 ----- CPU = 2784.8587 (sec) ---------------- +TotEng = -3294.3954 KinEng = 629.9877 Temp = 291.9169 +PotEng = -3924.3830 E_bond = 0.5922 E_angle = 1.0125 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.7035 +E_coul = 27031.1626 E_long = -31663.8538 Press = -506.2190 +Volume = 11092.1662 +---------------- Step 260000 ----- CPU = 2840.6781 (sec) ---------------- +TotEng = -3263.8464 KinEng = 687.5157 Temp = 318.5736 +PotEng = -3951.3622 E_bond = 0.9475 E_angle = 1.0739 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.7915 +E_coul = 26958.6661 E_long = -31664.8412 Press = 5.4195 +Volume = 11260.1574 +---------------- Step 265000 ----- CPU = 2895.7422 (sec) ---------------- +TotEng = -3313.9831 KinEng = 668.5370 Temp = 309.7794 +PotEng = -3982.5202 E_bond = 0.4702 E_angle = 1.4305 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.7670 +E_coul = 26912.0974 E_long = -31667.2853 Press = 235.2419 +Volume = 11081.1685 +---------------- Step 270000 ----- CPU = 2951.7594 (sec) ---------------- +TotEng = -3361.7956 KinEng = 612.5257 Temp = 283.8255 +PotEng = -3974.3213 E_bond = 0.6447 E_angle = 0.8808 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.1675 +E_coul = 26941.9580 E_long = -31666.9723 Press = 225.5484 +Volume = 10819.6100 +---------------- Step 275000 ----- CPU = 3006.3559 (sec) ---------------- +TotEng = -3235.9166 KinEng = 674.5175 Temp = 312.5506 +PotEng = -3910.4341 E_bond = 0.6148 E_angle = 2.4868 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.0128 +E_coul = 27029.6593 E_long = -31661.2078 Press = -11.6046 +Volume = 11075.1903 +---------------- Step 280000 ----- CPU = 3060.8665 (sec) ---------------- +TotEng = -3309.1743 KinEng = 639.6309 Temp = 296.3852 +PotEng = -3948.8052 E_bond = 0.7537 E_angle = 2.0382 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.9856 +E_coul = 26941.7689 E_long = -31666.3516 Press = 729.7464 +Volume = 10868.2205 +---------------- Step 285000 ----- CPU = 3116.1130 (sec) ---------------- +TotEng = -3345.2183 KinEng = 652.7967 Temp = 302.4859 +PotEng = -3998.0151 E_bond = 0.9151 E_angle = 1.0907 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.6830 +E_coul = 26930.6823 E_long = -31665.3862 Press = -768.0709 +Volume = 11135.0905 +---------------- Step 290000 ----- CPU = 3171.4662 (sec) ---------------- +TotEng = -3369.7247 KinEng = 646.2058 Temp = 299.4318 +PotEng = -4015.9305 E_bond = 0.7896 E_angle = 1.2234 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.9566 +E_coul = 26875.5124 E_long = -31665.4125 Press = 164.5855 +Volume = 10969.4532 +---------------- Step 295000 ----- CPU = 3226.2965 (sec) ---------------- +TotEng = -3326.5567 KinEng = 592.8117 Temp = 274.6906 +PotEng = -3919.3684 E_bond = 0.6725 E_angle = 1.2448 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 686.6326 +E_coul = 27058.8533 E_long = -31666.7715 Press = -1093.1540 +Volume = 11263.6016 adapt lambda = 0.85 q1 = -0.204 q2 = 0.051 ----------------- Step 300000 ----- CPU = 1630.6406 (sec) ---------------- -TotEng = -3335.5630 KinEng = 623.3500 Temp = 288.8412 -PotEng = -3958.9130 E_bond = 2.5370 E_angle = 1.0801 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.1944 -E_coul = 26970.2152 E_long = -31698.9396 Press = 353.2191 -Volume = 10896.7086 ----------------- Step 305000 ----- CPU = 1656.0793 (sec) ---------------- -TotEng = -3335.2479 KinEng = 644.4758 Temp = 298.6302 -PotEng = -3979.7237 E_bond = 1.0754 E_angle = 0.3357 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.9882 -E_coul = 26934.2341 E_long = -31696.3571 Press = 581.8700 -Volume = 10874.2820 ----------------- Step 310000 ----- CPU = 1681.8286 (sec) ---------------- -TotEng = -3274.4509 KinEng = 668.8767 Temp = 309.9368 -PotEng = -3943.3275 E_bond = 1.4554 E_angle = 2.0717 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 675.5319 -E_coul = 27074.3536 E_long = -31696.7402 Press = -993.1522 -Volume = 11069.2504 ----------------- Step 315000 ----- CPU = 1707.7506 (sec) ---------------- -TotEng = -3282.3011 KinEng = 648.0074 Temp = 300.2667 -PotEng = -3930.3085 E_bond = 1.4808 E_angle = 2.6866 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.8813 -E_coul = 27010.6070 E_long = -31698.9642 Press = 844.8426 -Volume = 10879.9136 ----------------- Step 320000 ----- CPU = 1733.4330 (sec) ---------------- -TotEng = -3328.5856 KinEng = 672.2927 Temp = 311.5197 -PotEng = -4000.8783 E_bond = 1.4608 E_angle = 2.1121 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.2675 -E_coul = 26936.9827 E_long = -31693.7014 Press = -562.4701 -Volume = 11128.4865 ----------------- Step 325000 ----- CPU = 1760.6819 (sec) ---------------- -TotEng = -3371.5452 KinEng = 616.6547 Temp = 285.7388 -PotEng = -3988.1999 E_bond = 0.7365 E_angle = 2.0089 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.7169 -E_coul = 26922.7059 E_long = -31698.3681 Press = 916.7112 -Volume = 10774.3341 ----------------- Step 330000 ----- CPU = 1787.9128 (sec) ---------------- -TotEng = -3283.9639 KinEng = 650.8843 Temp = 301.5997 -PotEng = -3934.8482 E_bond = 1.5393 E_angle = 1.4084 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.6238 -E_coul = 27071.6480 E_long = -31699.0677 Press = -500.7883 -Volume = 10851.8453 ----------------- Step 335000 ----- CPU = 1815.2036 (sec) ---------------- -TotEng = -3281.9840 KinEng = 673.1472 Temp = 311.9157 -PotEng = -3955.1313 E_bond = 2.2844 E_angle = 1.4005 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.1157 -E_coul = 26964.7785 E_long = -31698.7103 Press = 730.0574 -Volume = 10823.1911 ----------------- Step 340000 ----- CPU = 1843.5831 (sec) ---------------- -TotEng = -3294.6590 KinEng = 644.8099 Temp = 298.7850 -PotEng = -3939.4689 E_bond = 0.5630 E_angle = 1.4969 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.8729 -E_coul = 26998.5115 E_long = -31694.9132 Press = 486.6661 -Volume = 11010.5061 ----------------- Step 345000 ----- CPU = 1870.9988 (sec) ---------------- -TotEng = -3304.0275 KinEng = 609.4652 Temp = 282.4074 -PotEng = -3913.4927 E_bond = 2.2801 E_angle = 0.3897 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.2526 -E_coul = 27069.8355 E_long = -31698.2507 Press = -593.1289 -Volume = 11092.0883 ----------------- Step 350000 ----- CPU = 1897.9435 (sec) ---------------- -TotEng = -3284.3654 KinEng = 646.3709 Temp = 299.5084 -PotEng = -3930.7363 E_bond = 1.6553 E_angle = 1.6133 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.9724 -E_coul = 27005.9947 E_long = -31697.9720 Press = 439.1068 -Volume = 10915.7316 ----------------- Step 355000 ----- CPU = 1925.0340 (sec) ---------------- -TotEng = -3322.7683 KinEng = 624.1406 Temp = 289.2075 -PotEng = -3946.9089 E_bond = 3.0633 E_angle = 0.8669 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.5826 -E_coul = 26968.5360 E_long = -31697.9578 Press = 452.0375 -Volume = 11116.2913 ----------------- Step 360000 ----- CPU = 1952.3902 (sec) ---------------- -TotEng = -3304.1821 KinEng = 659.1480 Temp = 305.4288 -PotEng = -3963.3300 E_bond = 0.6225 E_angle = 1.3113 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.8028 -E_coul = 27030.5659 E_long = -31696.6325 Press = -1011.8469 -Volume = 11094.6492 ----------------- Step 365000 ----- CPU = 1979.8839 (sec) ---------------- -TotEng = -3303.3692 KinEng = 649.1523 Temp = 300.7971 -PotEng = -3952.5214 E_bond = 0.6836 E_angle = 0.7706 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 665.9752 -E_coul = 27077.0588 E_long = -31697.0096 Press = -1653.0673 -Volume = 11164.3089 ----------------- Step 370000 ----- CPU = 2007.0864 (sec) ---------------- -TotEng = -3275.1464 KinEng = 673.1894 Temp = 311.9352 -PotEng = -3948.3358 E_bond = 1.3973 E_angle = 0.7236 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.5040 -E_coul = 26947.7092 E_long = -31695.6699 Press = 1588.8226 -Volume = 10726.1718 ----------------- Step 375000 ----- CPU = 2034.0577 (sec) ---------------- -TotEng = -3348.4805 KinEng = 642.9367 Temp = 297.9170 -PotEng = -3991.4172 E_bond = 1.1593 E_angle = 0.6505 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 821.0783 -E_coul = 26885.8681 E_long = -31700.1733 Press = 1195.6162 -Volume = 10939.3479 ----------------- Step 380000 ----- CPU = 2060.9968 (sec) ---------------- -TotEng = -3324.7249 KinEng = 615.8237 Temp = 285.3537 -PotEng = -3940.5486 E_bond = 1.7965 E_angle = 1.4612 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.4473 -E_coul = 27012.7597 E_long = -31697.0132 Press = 214.2558 -Volume = 10965.9618 ----------------- Step 385000 ----- CPU = 2087.8943 (sec) ---------------- -TotEng = -3286.6743 KinEng = 665.4444 Temp = 308.3464 -PotEng = -3952.1187 E_bond = 0.1468 E_angle = 0.9365 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.7630 -E_coul = 27027.6265 E_long = -31698.5915 Press = -218.7235 -Volume = 10835.3564 ----------------- Step 390000 ----- CPU = 2115.7772 (sec) ---------------- -TotEng = -3362.1223 KinEng = 627.3661 Temp = 290.7021 -PotEng = -3989.4885 E_bond = 2.0702 E_angle = 1.6408 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.8840 -E_coul = 26977.0500 E_long = -31698.1334 Press = -452.6145 -Volume = 10841.7835 ----------------- Step 395000 ----- CPU = 2143.8416 (sec) ---------------- -TotEng = -3288.1423 KinEng = 619.8162 Temp = 287.2037 -PotEng = -3907.9585 E_bond = 2.9513 E_angle = 1.6961 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.9020 -E_coul = 27071.3756 E_long = -31692.8835 Press = -276.9063 -Volume = 10876.5522 +---------------- Step 300000 ----- CPU = 3280.8970 (sec) ---------------- +TotEng = -3311.9404 KinEng = 635.9700 Temp = 294.6889 +PotEng = -3947.9103 E_bond = 1.0250 E_angle = 2.7876 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.0964 +E_coul = 26978.1632 E_long = -31664.9826 Press = -124.4636 +Volume = 10977.6414 +---------------- Step 305000 ----- CPU = 3332.5392 (sec) ---------------- +TotEng = -3297.0243 KinEng = 662.5603 Temp = 307.0100 +PotEng = -3959.5846 E_bond = 0.0465 E_angle = 2.6438 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.4372 +E_coul = 26918.8730 E_long = -31667.5851 Press = 700.4153 +Volume = 11145.0912 +---------------- Step 310000 ----- CPU = 3382.9056 (sec) ---------------- +TotEng = -3377.9762 KinEng = 619.1751 Temp = 286.9066 +PotEng = -3997.1513 E_bond = 0.4824 E_angle = 2.1661 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.1327 +E_coul = 26928.5990 E_long = -31666.5315 Press = -526.0275 +Volume = 10979.5030 +---------------- Step 315000 ----- CPU = 3435.1068 (sec) ---------------- +TotEng = -3333.1127 KinEng = 655.7097 Temp = 303.8356 +PotEng = -3988.8224 E_bond = 0.3932 E_angle = 1.5410 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.7757 +E_coul = 26951.2308 E_long = -31666.7631 Press = -133.8123 +Volume = 10746.9844 +---------------- Step 320000 ----- CPU = 3487.3153 (sec) ---------------- +TotEng = -3299.4780 KinEng = 659.9422 Temp = 305.7968 +PotEng = -3959.4201 E_bond = 0.4442 E_angle = 2.2478 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.7156 +E_coul = 26963.2501 E_long = -31666.0779 Press = 70.1378 +Volume = 10869.9332 +---------------- Step 325000 ----- CPU = 3542.5491 (sec) ---------------- +TotEng = -3225.1913 KinEng = 666.4041 Temp = 308.7911 +PotEng = -3891.5954 E_bond = 4.1155 E_angle = 1.6453 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.9672 +E_coul = 27013.2292 E_long = -31662.5526 Press = 525.6162 +Volume = 11319.9930 +---------------- Step 330000 ----- CPU = 3597.5267 (sec) ---------------- +TotEng = -3296.2514 KinEng = 648.1589 Temp = 300.3368 +PotEng = -3944.4103 E_bond = 0.4323 E_angle = 1.4917 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.8845 +E_coul = 26941.6726 E_long = -31666.8913 Press = 569.2253 +Volume = 11181.6489 +---------------- Step 335000 ----- CPU = 3653.4224 (sec) ---------------- +TotEng = -3357.5736 KinEng = 611.6395 Temp = 283.4149 +PotEng = -3969.2131 E_bond = 0.8284 E_angle = 1.5776 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.5031 +E_coul = 26972.1062 E_long = -31668.2283 Press = -705.2135 +Volume = 11017.6021 +---------------- Step 340000 ----- CPU = 3708.7949 (sec) ---------------- +TotEng = -3318.8720 KinEng = 654.4528 Temp = 303.2532 +PotEng = -3973.3248 E_bond = 0.9978 E_angle = 3.0616 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 810.2453 +E_coul = 26877.8261 E_long = -31665.4556 Press = 1151.6538 +Volume = 10965.4603 +---------------- Step 345000 ----- CPU = 3763.5193 (sec) ---------------- +TotEng = -3306.5341 KinEng = 656.9941 Temp = 304.4308 +PotEng = -3963.5282 E_bond = 0.7370 E_angle = 0.5374 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.5988 +E_coul = 26974.6555 E_long = -31668.0570 Press = 62.7932 +Volume = 10941.2987 +---------------- Step 350000 ----- CPU = 3819.8272 (sec) ---------------- +TotEng = -3242.0745 KinEng = 670.6735 Temp = 310.7694 +PotEng = -3912.7481 E_bond = 0.6554 E_angle = 1.1886 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.6668 +E_coul = 27048.8309 E_long = -31666.0898 Press = -85.6917 +Volume = 10929.3189 +---------------- Step 355000 ----- CPU = 3876.5168 (sec) ---------------- +TotEng = -3269.9191 KinEng = 646.2347 Temp = 299.4452 +PotEng = -3916.1538 E_bond = 1.0458 E_angle = 1.1933 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.7785 +E_coul = 27002.0020 E_long = -31668.1733 Press = 174.0338 +Volume = 11134.6169 +---------------- Step 360000 ----- CPU = 3931.4122 (sec) ---------------- +TotEng = -3304.2228 KinEng = 614.7542 Temp = 284.8582 +PotEng = -3918.9770 E_bond = 1.8163 E_angle = 0.8143 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.0317 +E_coul = 26976.4230 E_long = -31669.0623 Press = 568.9011 +Volume = 11084.6235 +---------------- Step 365000 ----- CPU = 3987.3445 (sec) ---------------- +TotEng = -3268.8058 KinEng = 672.1944 Temp = 311.4741 +PotEng = -3941.0002 E_bond = 0.8903 E_angle = 2.1161 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.6064 +E_coul = 27011.6685 E_long = -31662.2815 Press = -1043.3859 +Volume = 11190.2785 +---------------- Step 370000 ----- CPU = 4043.3116 (sec) ---------------- +TotEng = -3335.2048 KinEng = 622.6982 Temp = 288.5392 +PotEng = -3957.9030 E_bond = 1.4499 E_angle = 1.6241 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.4923 +E_coul = 26940.7263 E_long = -31667.1956 Press = 639.4420 +Volume = 11018.1173 +---------------- Step 375000 ----- CPU = 4099.7598 (sec) ---------------- +TotEng = -3299.7190 KinEng = 652.7558 Temp = 302.4669 +PotEng = -3952.4748 E_bond = 1.7722 E_angle = 2.2402 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.7898 +E_coul = 26973.7718 E_long = -31667.0488 Press = 190.6581 +Volume = 10831.9803 +---------------- Step 380000 ----- CPU = 4155.1001 (sec) ---------------- +TotEng = -3311.0831 KinEng = 651.0803 Temp = 301.6905 +PotEng = -3962.1634 E_bond = 2.2209 E_angle = 1.1954 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 686.9475 +E_coul = 27010.4451 E_long = -31662.9723 Press = -1419.6007 +Volume = 11087.9134 +---------------- Step 385000 ----- CPU = 4211.7055 (sec) ---------------- +TotEng = -3410.2187 KinEng = 579.1981 Temp = 268.3825 +PotEng = -3989.4168 E_bond = 3.9347 E_angle = 0.8895 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.3433 +E_coul = 26956.4533 E_long = -31668.0376 Press = -612.0198 +Volume = 10639.0176 +---------------- Step 390000 ----- CPU = 4267.1551 (sec) ---------------- +TotEng = -3312.5874 KinEng = 632.7135 Temp = 293.1799 +PotEng = -3945.3009 E_bond = 2.5283 E_angle = 0.6773 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.8020 +E_coul = 26988.5273 E_long = -31664.8359 Press = -381.5326 +Volume = 11166.7804 +---------------- Step 395000 ----- CPU = 4323.2559 (sec) ---------------- +TotEng = -3334.8344 KinEng = 641.1754 Temp = 297.1009 +PotEng = -3976.0098 E_bond = 1.0671 E_angle = 0.9197 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.6646 +E_coul = 26935.2054 E_long = -31666.8665 Press = 94.4417 +Volume = 10924.6540 adapt lambda = 0.8 q1 = -0.192 q2 = 0.048 ----------------- Step 400000 ----- CPU = 2171.3986 (sec) ---------------- -TotEng = -3288.8421 KinEng = 632.7953 Temp = 293.2178 -PotEng = -3921.6374 E_bond = 1.7678 E_angle = 2.7074 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.5132 -E_coul = 27028.0300 E_long = -31697.6557 Press = 566.5763 -Volume = 10873.5848 ----------------- Step 405000 ----- CPU = 2196.8010 (sec) ---------------- -TotEng = -3251.0161 KinEng = 663.4546 Temp = 307.4244 -PotEng = -3914.4707 E_bond = 1.6869 E_angle = 2.1999 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.2045 -E_coul = 27005.8372 E_long = -31697.3993 Press = 635.4603 -Volume = 10986.3694 ----------------- Step 410000 ----- CPU = 2222.9975 (sec) ---------------- -TotEng = -3299.8486 KinEng = 634.6854 Temp = 294.0936 -PotEng = -3934.5340 E_bond = 2.4525 E_angle = 1.0293 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.2833 -E_coul = 27000.8712 E_long = -31698.1703 Press = 462.9912 -Volume = 10874.0688 ----------------- Step 415000 ----- CPU = 2249.7601 (sec) ---------------- -TotEng = -3385.5010 KinEng = 653.8951 Temp = 302.9948 -PotEng = -4039.3961 E_bond = 2.1111 E_angle = 1.3809 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.5820 -E_coul = 26870.4688 E_long = -31697.9389 Press = 530.5427 -Volume = 10790.1018 ----------------- Step 420000 ----- CPU = 2275.5529 (sec) ---------------- -TotEng = -3287.3268 KinEng = 591.5921 Temp = 274.1255 -PotEng = -3878.9188 E_bond = 1.2701 E_angle = 2.8750 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 692.1782 -E_coul = 27115.4926 E_long = -31690.7348 Press = -653.4904 -Volume = 10966.6271 ----------------- Step 425000 ----- CPU = 2302.8292 (sec) ---------------- -TotEng = -3339.9478 KinEng = 655.6429 Temp = 303.8047 -PotEng = -3995.5907 E_bond = 2.9021 E_angle = 2.1322 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 818.2983 -E_coul = 26878.2527 E_long = -31697.1760 Press = 1134.5401 -Volume = 11059.9857 ----------------- Step 430000 ----- CPU = 2330.0130 (sec) ---------------- -TotEng = -3280.1576 KinEng = 653.2809 Temp = 302.7102 -PotEng = -3933.4385 E_bond = 1.9781 E_angle = 1.8445 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 811.2222 -E_coul = 26948.1454 E_long = -31696.6287 Press = 1223.9840 -Volume = 11160.5219 ----------------- Step 435000 ----- CPU = 2357.3113 (sec) ---------------- -TotEng = -3360.3202 KinEng = 599.4857 Temp = 277.7832 -PotEng = -3959.8059 E_bond = 0.8094 E_angle = 0.7501 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.0734 -E_coul = 26936.3469 E_long = -31693.7857 Press = 1115.2620 -Volume = 10840.2420 ----------------- Step 440000 ----- CPU = 2385.0585 (sec) ---------------- -TotEng = -3339.8824 KinEng = 624.4787 Temp = 289.3642 -PotEng = -3964.3611 E_bond = 2.2138 E_angle = 1.8570 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.9374 -E_coul = 26995.4497 E_long = -31699.8190 Press = -249.7501 -Volume = 10831.4719 ----------------- Step 445000 ----- CPU = 2412.4829 (sec) ---------------- -TotEng = -3312.5098 KinEng = 644.1144 Temp = 298.4628 -PotEng = -3956.6243 E_bond = 0.4716 E_angle = 2.3755 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.5031 -E_coul = 26954.6908 E_long = -31697.6652 Press = 565.7730 -Volume = 11231.9263 ----------------- Step 450000 ----- CPU = 2439.9031 (sec) ---------------- -TotEng = -3334.9652 KinEng = 624.1447 Temp = 289.2094 -PotEng = -3959.1099 E_bond = 4.0196 E_angle = 1.7933 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.3827 -E_coul = 26940.4714 E_long = -31696.7769 Press = 834.1987 -Volume = 11002.1462 ----------------- Step 455000 ----- CPU = 2467.5969 (sec) ---------------- -TotEng = -3307.1391 KinEng = 638.3820 Temp = 295.8065 -PotEng = -3945.5211 E_bond = 1.3259 E_angle = 1.8303 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.2376 -E_coul = 27040.4847 E_long = -31697.3996 Press = -621.8113 -Volume = 10957.5703 ----------------- Step 460000 ----- CPU = 2495.4424 (sec) ---------------- -TotEng = -3286.9814 KinEng = 649.1864 Temp = 300.8130 -PotEng = -3936.1678 E_bond = 1.6831 E_angle = 1.4027 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.3033 -E_coul = 27016.6044 E_long = -31696.1613 Press = 112.2963 -Volume = 10976.9943 ----------------- Step 465000 ----- CPU = 2522.8940 (sec) ---------------- -TotEng = -3284.1320 KinEng = 662.4011 Temp = 306.9363 -PotEng = -3946.5331 E_bond = 1.0517 E_angle = 2.7278 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.2130 -E_coul = 27016.3751 E_long = -31695.9007 Press = -196.9667 -Volume = 11067.8516 ----------------- Step 470000 ----- CPU = 2550.1774 (sec) ---------------- -TotEng = -3275.9539 KinEng = 663.6593 Temp = 307.5192 -PotEng = -3939.6132 E_bond = 0.7505 E_angle = 1.2651 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.8711 -E_coul = 27019.3372 E_long = -31694.8372 Press = 35.5611 -Volume = 11125.3944 ----------------- Step 475000 ----- CPU = 2577.2363 (sec) ---------------- -TotEng = -3315.6494 KinEng = 643.2144 Temp = 298.0457 -PotEng = -3958.8638 E_bond = 1.0031 E_angle = 2.8693 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.6842 -E_coul = 26959.6353 E_long = -31695.0557 Press = 265.0052 -Volume = 11170.0289 ----------------- Step 480000 ----- CPU = 2604.4049 (sec) ---------------- -TotEng = -3300.2088 KinEng = 631.9884 Temp = 292.8439 -PotEng = -3932.1972 E_bond = 1.5638 E_angle = 1.6215 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.2481 -E_coul = 27024.9747 E_long = -31697.6052 Press = 98.0408 -Volume = 10985.3784 ----------------- Step 485000 ----- CPU = 2631.6741 (sec) ---------------- -TotEng = -3293.9062 KinEng = 631.8748 Temp = 292.7913 -PotEng = -3925.7810 E_bond = 0.7339 E_angle = 1.9200 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.1497 -E_coul = 27011.6106 E_long = -31695.1951 Press = 556.8139 -Volume = 10986.7206 ----------------- Step 490000 ----- CPU = 2658.8260 (sec) ---------------- -TotEng = -3304.3176 KinEng = 615.3633 Temp = 285.1404 -PotEng = -3919.6810 E_bond = 1.0880 E_angle = 2.1637 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 674.3809 -E_coul = 27098.8812 E_long = -31696.1947 Press = -1081.0526 -Volume = 11000.2332 ----------------- Step 495000 ----- CPU = 2686.0712 (sec) ---------------- -TotEng = -3266.9552 KinEng = 661.7746 Temp = 306.6460 -PotEng = -3928.7298 E_bond = 0.3767 E_angle = 0.9780 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 643.3273 -E_coul = 27123.2672 E_long = -31696.6790 Press = -1257.9064 -Volume = 10841.1346 +---------------- Step 400000 ----- CPU = 4379.1964 (sec) ---------------- +TotEng = -3238.6581 KinEng = 673.5246 Temp = 312.0905 +PotEng = -3912.1827 E_bond = 2.7899 E_angle = 1.2900 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.1250 +E_coul = 27057.5651 E_long = -31666.9527 Press = -656.5921 +Volume = 11158.9136 +---------------- Step 405000 ----- CPU = 4430.6679 (sec) ---------------- +TotEng = -3247.4051 KinEng = 685.7988 Temp = 317.7780 +PotEng = -3933.2038 E_bond = 1.1098 E_angle = 0.4031 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.4109 +E_coul = 27019.0821 E_long = -31666.2097 Press = -184.9011 +Volume = 11026.6260 +---------------- Step 410000 ----- CPU = 4482.3587 (sec) ---------------- +TotEng = -3306.5912 KinEng = 644.3895 Temp = 298.5902 +PotEng = -3950.9807 E_bond = 3.9852 E_angle = 1.4771 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 819.7305 +E_coul = 26889.5240 E_long = -31665.6975 Press = 1849.3274 +Volume = 10788.7809 +---------------- Step 415000 ----- CPU = 4526.5529 (sec) ---------------- +TotEng = -3279.3923 KinEng = 635.2518 Temp = 294.3561 +PotEng = -3914.6442 E_bond = 2.4275 E_angle = 1.9968 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.2668 +E_coul = 27007.6229 E_long = -31664.9582 Press = -220.6380 +Volume = 11353.6689 +---------------- Step 420000 ----- CPU = 4573.2928 (sec) ---------------- +TotEng = -3308.0565 KinEng = 644.2791 Temp = 298.5391 +PotEng = -3952.3357 E_bond = 0.6445 E_angle = 3.9890 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.0556 +E_coul = 26950.6747 E_long = -31665.6994 Press = 714.7563 +Volume = 10720.5758 +---------------- Step 425000 ----- CPU = 4622.9874 (sec) ---------------- +TotEng = -3270.5926 KinEng = 641.4313 Temp = 297.2195 +PotEng = -3912.0239 E_bond = 3.4049 E_angle = 3.2546 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.9168 +E_coul = 27050.8541 E_long = -31667.4544 Press = -398.2223 +Volume = 10920.7900 +---------------- Step 430000 ----- CPU = 4672.4480 (sec) ---------------- +TotEng = -3302.1334 KinEng = 667.1868 Temp = 309.1538 +PotEng = -3969.3202 E_bond = 0.2741 E_angle = 1.4299 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.9322 +E_coul = 26967.9326 E_long = -31667.8889 Press = -304.8656 +Volume = 11036.9056 +---------------- Step 435000 ----- CPU = 4721.8312 (sec) ---------------- +TotEng = -3326.1002 KinEng = 643.8293 Temp = 298.3306 +PotEng = -3969.9295 E_bond = 2.7265 E_angle = 3.7387 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.9342 +E_coul = 26943.8925 E_long = -31667.2213 Press = 294.4594 +Volume = 10815.8054 +---------------- Step 440000 ----- CPU = 4773.7359 (sec) ---------------- +TotEng = -3329.6996 KinEng = 640.5833 Temp = 296.8265 +PotEng = -3970.2829 E_bond = 1.1200 E_angle = 1.2129 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 803.5801 +E_coul = 26890.9997 E_long = -31667.1956 Press = 973.4490 +Volume = 11015.4334 +---------------- Step 445000 ----- CPU = 4828.7091 (sec) ---------------- +TotEng = -3331.6895 KinEng = 658.2833 Temp = 305.0282 +PotEng = -3989.9728 E_bond = 2.2518 E_angle = 2.3666 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.8192 +E_coul = 26909.3049 E_long = -31665.7153 Press = 141.8378 +Volume = 10935.5506 +---------------- Step 450000 ----- CPU = 4884.2839 (sec) ---------------- +TotEng = -3331.6743 KinEng = 630.4501 Temp = 292.1312 +PotEng = -3962.1244 E_bond = 1.7273 E_angle = 2.3680 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.0327 +E_coul = 26944.8346 E_long = -31664.0870 Press = 125.6148 +Volume = 10897.5988 +---------------- Step 455000 ----- CPU = 4939.0742 (sec) ---------------- +TotEng = -3329.5597 KinEng = 649.7349 Temp = 301.0671 +PotEng = -3979.2946 E_bond = 2.0772 E_angle = 1.7278 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.0854 +E_coul = 26947.9103 E_long = -31665.0954 Press = -414.3524 +Volume = 10995.8600 +---------------- Step 460000 ----- CPU = 4994.7004 (sec) ---------------- +TotEng = -3379.6204 KinEng = 619.1567 Temp = 286.8981 +PotEng = -3998.7771 E_bond = 1.4201 E_angle = 2.1667 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.6072 +E_coul = 26914.0580 E_long = -31665.0291 Press = -252.4319 +Volume = 10872.4329 +---------------- Step 465000 ----- CPU = 5050.1780 (sec) ---------------- +TotEng = -3301.1408 KinEng = 643.6139 Temp = 298.2308 +PotEng = -3944.7547 E_bond = 1.2768 E_angle = 2.6212 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.9152 +E_coul = 26988.7890 E_long = -31666.3570 Press = -162.1364 +Volume = 11003.9643 +---------------- Step 470000 ----- CPU = 5104.9216 (sec) ---------------- +TotEng = -3294.9279 KinEng = 643.7383 Temp = 298.2885 +PotEng = -3938.6662 E_bond = 2.2761 E_angle = 2.8392 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.7908 +E_coul = 26989.8398 E_long = -31664.4121 Press = -428.5520 +Volume = 10980.2391 +---------------- Step 475000 ----- CPU = 5159.6753 (sec) ---------------- +TotEng = -3308.4577 KinEng = 685.8159 Temp = 317.7859 +PotEng = -3994.2736 E_bond = 1.9560 E_angle = 0.9429 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.7780 +E_coul = 26894.7893 E_long = -31664.7398 Press = 146.4570 +Volume = 10962.3981 +---------------- Step 480000 ----- CPU = 5215.0816 (sec) ---------------- +TotEng = -3274.6729 KinEng = 616.4525 Temp = 285.6451 +PotEng = -3891.1254 E_bond = 1.7482 E_angle = 1.7069 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 681.0573 +E_coul = 27089.7416 E_long = -31665.3793 Press = -691.9540 +Volume = 11091.3491 +---------------- Step 485000 ----- CPU = 5270.6411 (sec) ---------------- +TotEng = -3370.3470 KinEng = 644.9884 Temp = 298.8678 +PotEng = -4015.3354 E_bond = 0.7480 E_angle = 2.7842 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.1976 +E_coul = 26913.5489 E_long = -31668.6141 Press = -710.0505 +Volume = 10931.0493 +---------------- Step 490000 ----- CPU = 5325.4811 (sec) ---------------- +TotEng = -3326.1893 KinEng = 641.8742 Temp = 297.4247 +PotEng = -3968.0635 E_bond = 1.7690 E_angle = 1.0967 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.9522 +E_coul = 26912.1594 E_long = -31668.0406 Press = 467.1757 +Volume = 11059.3317 +---------------- Step 495000 ----- CPU = 5380.6625 (sec) ---------------- +TotEng = -3323.9051 KinEng = 633.1894 Temp = 293.4004 +PotEng = -3957.0945 E_bond = 1.4692 E_angle = 2.3043 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.7558 +E_coul = 26932.4150 E_long = -31665.0388 Press = 156.0522 +Volume = 11051.0015 adapt lambda = 0.75 q1 = -0.18 q2 = 0.045 ----------------- Step 500000 ----- CPU = 2713.0790 (sec) ---------------- -TotEng = -3319.7016 KinEng = 662.2073 Temp = 306.8465 -PotEng = -3981.9089 E_bond = 0.5507 E_angle = 1.9305 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.4053 -E_coul = 26944.6490 E_long = -31696.4444 Press = 207.0579 -Volume = 10946.0005 ----------------- Step 505000 ----- CPU = 2738.8309 (sec) ---------------- -TotEng = -3260.3033 KinEng = 679.6695 Temp = 314.9379 -PotEng = -3939.9728 E_bond = 2.4868 E_angle = 0.5106 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.1612 -E_coul = 27002.9942 E_long = -31696.1255 Press = 501.5179 -Volume = 10785.1439 ----------------- Step 510000 ----- CPU = 2765.3059 (sec) ---------------- -TotEng = -3287.2293 KinEng = 660.7313 Temp = 306.1625 -PotEng = -3947.9606 E_bond = 0.9769 E_angle = 1.3043 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.9271 -E_coul = 27015.5195 E_long = -31697.6884 Press = 324.7076 -Volume = 10696.6079 ----------------- Step 515000 ----- CPU = 2791.1283 (sec) ---------------- -TotEng = -3331.8478 KinEng = 676.2530 Temp = 313.3548 -PotEng = -4008.1008 E_bond = 2.0756 E_angle = 1.8035 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.0214 -E_coul = 26935.0844 E_long = -31697.0857 Press = -37.1603 -Volume = 10885.1045 ----------------- Step 520000 ----- CPU = 2817.0201 (sec) ---------------- -TotEng = -3300.1154 KinEng = 660.9023 Temp = 306.2418 -PotEng = -3961.0177 E_bond = 1.2646 E_angle = 1.0446 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.5368 -E_coul = 26954.3742 E_long = -31697.2380 Press = 430.1479 -Volume = 11080.0478 ----------------- Step 525000 ----- CPU = 2844.8141 (sec) ---------------- -TotEng = -3330.6155 KinEng = 640.1286 Temp = 296.6159 -PotEng = -3970.7442 E_bond = 0.8661 E_angle = 2.1870 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.8676 -E_coul = 26980.8170 E_long = -31697.4819 Press = -337.1684 -Volume = 11130.2111 ----------------- Step 530000 ----- CPU = 2872.5555 (sec) ---------------- -TotEng = -3286.4935 KinEng = 664.7684 Temp = 308.0332 -PotEng = -3951.2619 E_bond = 0.5712 E_angle = 1.2135 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.0906 -E_coul = 26974.3880 E_long = -31695.5251 Press = 497.9143 -Volume = 11091.8396 ----------------- Step 535000 ----- CPU = 2899.8602 (sec) ---------------- -TotEng = -3283.7682 KinEng = 658.5636 Temp = 305.1581 -PotEng = -3942.3318 E_bond = 1.8519 E_angle = 2.0985 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.5664 -E_coul = 27061.6751 E_long = -31699.5237 Press = -1001.2357 -Volume = 11006.3734 ----------------- Step 540000 ----- CPU = 2927.0656 (sec) ---------------- -TotEng = -3311.3096 KinEng = 677.0431 Temp = 313.7209 -PotEng = -3988.3527 E_bond = 1.2073 E_angle = 3.4420 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.9881 -E_coul = 26971.7891 E_long = -31697.7791 Press = -447.8375 -Volume = 11071.8107 ----------------- Step 545000 ----- CPU = 2954.6826 (sec) ---------------- -TotEng = -3353.7934 KinEng = 615.3086 Temp = 285.1150 -PotEng = -3969.1020 E_bond = 1.5301 E_angle = 1.1897 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.5437 -E_coul = 27016.5140 E_long = -31698.8795 Press = -826.3433 -Volume = 10909.8948 ----------------- Step 550000 ----- CPU = 2982.1374 (sec) ---------------- -TotEng = -3251.4687 KinEng = 663.1567 Temp = 307.2864 -PotEng = -3914.6254 E_bond = 1.0660 E_angle = 2.3139 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.0021 -E_coul = 27039.1944 E_long = -31698.2018 Press = 310.7260 -Volume = 10970.9199 ----------------- Step 555000 ----- CPU = 3009.4498 (sec) ---------------- -TotEng = -3277.7880 KinEng = 671.9088 Temp = 311.3418 -PotEng = -3949.6968 E_bond = 1.8000 E_angle = 1.7733 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.5882 -E_coul = 26972.7890 E_long = -31692.6473 Press = 1278.0270 -Volume = 10782.3895 ----------------- Step 560000 ----- CPU = 3036.8619 (sec) ---------------- -TotEng = -3337.6602 KinEng = 621.0388 Temp = 287.7702 -PotEng = -3958.6990 E_bond = 0.1542 E_angle = 1.2319 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.0583 -E_coul = 26978.6809 E_long = -31695.8244 Press = -58.1022 -Volume = 11167.0071 ----------------- Step 565000 ----- CPU = 3064.8655 (sec) ---------------- -TotEng = -3320.8713 KinEng = 639.5843 Temp = 296.3636 -PotEng = -3960.4556 E_bond = 1.5682 E_angle = 1.5760 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.0540 -E_coul = 26962.0989 E_long = -31698.7527 Press = 354.7496 -Volume = 10991.5456 ----------------- Step 570000 ----- CPU = 3092.2552 (sec) ---------------- -TotEng = -3283.5884 KinEng = 669.4225 Temp = 310.1898 -PotEng = -3953.0109 E_bond = 0.9776 E_angle = 0.5726 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.0253 -E_coul = 26992.6480 E_long = -31698.2344 Press = 213.1690 -Volume = 11011.4297 ----------------- Step 575000 ----- CPU = 3120.0002 (sec) ---------------- -TotEng = -3282.6866 KinEng = 642.7868 Temp = 297.8476 -PotEng = -3925.4735 E_bond = 0.8055 E_angle = 3.8914 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.3415 -E_coul = 27013.4399 E_long = -31696.9517 Press = 387.8683 -Volume = 10996.1508 ----------------- Step 580000 ----- CPU = 3147.9186 (sec) ---------------- -TotEng = -3306.5688 KinEng = 624.7193 Temp = 289.4757 -PotEng = -3931.2881 E_bond = 0.8176 E_angle = 2.0363 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.2757 -E_coul = 27050.5309 E_long = -31699.9486 Press = -361.0969 -Volume = 11202.7077 ----------------- Step 585000 ----- CPU = 3175.3927 (sec) ---------------- -TotEng = -3259.3174 KinEng = 669.9141 Temp = 310.4175 -PotEng = -3929.2315 E_bond = 0.7810 E_angle = 2.2160 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.8412 -E_coul = 27066.8772 E_long = -31693.9470 Press = -740.0161 -Volume = 11070.6616 ----------------- Step 590000 ----- CPU = 3202.7119 (sec) ---------------- -TotEng = -3293.9750 KinEng = 645.6611 Temp = 299.1795 -PotEng = -3939.6361 E_bond = 1.6028 E_angle = 0.5910 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.0970 -E_coul = 26974.4425 E_long = -31695.3694 Press = 630.8082 -Volume = 10933.9243 ----------------- Step 595000 ----- CPU = 3230.0867 (sec) ---------------- -TotEng = -3280.9159 KinEng = 639.0575 Temp = 296.1195 -PotEng = -3919.9734 E_bond = 1.7545 E_angle = 1.4886 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.3494 -E_coul = 27018.6068 E_long = -31696.1726 Press = 74.1736 -Volume = 11077.7513 +---------------- Step 500000 ----- CPU = 5428.3553 (sec) ---------------- +TotEng = -3346.9410 KinEng = 647.2998 Temp = 299.9388 +PotEng = -3994.2407 E_bond = 1.5422 E_angle = 2.9660 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.5565 +E_coul = 26913.7500 E_long = -31664.0554 Press = -19.8046 +Volume = 10846.9729 +---------------- Step 505000 ----- CPU = 5474.9418 (sec) ---------------- +TotEng = -3350.3705 KinEng = 627.5256 Temp = 290.7760 +PotEng = -3977.8961 E_bond = 1.1860 E_angle = 1.9971 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.8740 +E_coul = 26910.8946 E_long = -31668.8479 Press = 92.2291 +Volume = 10972.7478 +---------------- Step 510000 ----- CPU = 5527.1213 (sec) ---------------- +TotEng = -3236.5258 KinEng = 673.4383 Temp = 312.0505 +PotEng = -3909.9641 E_bond = 1.8004 E_angle = 1.3550 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 808.3573 +E_coul = 26941.3496 E_long = -31662.8264 Press = 1417.9705 +Volume = 11078.1587 +---------------- Step 515000 ----- CPU = 5578.8146 (sec) ---------------- +TotEng = -3270.5906 KinEng = 669.8172 Temp = 310.3727 +PotEng = -3940.4079 E_bond = 0.6008 E_angle = 2.1946 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.1315 +E_coul = 26978.0815 E_long = -31665.4163 Press = 615.1712 +Volume = 10920.4703 +---------------- Step 520000 ----- CPU = 5629.5183 (sec) ---------------- +TotEng = -3292.9978 KinEng = 657.0905 Temp = 304.4755 +PotEng = -3950.0883 E_bond = 1.6944 E_angle = 2.6631 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.2648 +E_coul = 26985.1720 E_long = -31665.8825 Press = -143.4431 +Volume = 10962.3170 +---------------- Step 525000 ----- CPU = 5684.4312 (sec) ---------------- +TotEng = -3293.7102 KinEng = 649.9827 Temp = 301.1819 +PotEng = -3943.6929 E_bond = 1.2451 E_angle = 2.1819 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.7637 +E_coul = 26947.5775 E_long = -31665.4610 Press = 462.2283 +Volume = 11039.5792 +---------------- Step 530000 ----- CPU = 5739.4699 (sec) ---------------- +TotEng = -3311.8490 KinEng = 653.4276 Temp = 302.7782 +PotEng = -3965.2766 E_bond = 2.7811 E_angle = 2.3489 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.4936 +E_coul = 26945.1977 E_long = -31664.0979 Press = 31.6098 +Volume = 11083.4627 +---------------- Step 535000 ----- CPU = 5794.8809 (sec) ---------------- +TotEng = -3353.7725 KinEng = 657.1180 Temp = 304.4882 +PotEng = -4010.8905 E_bond = 1.5063 E_angle = 1.5013 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.1199 +E_coul = 26876.5176 E_long = -31665.5355 Press = -66.0955 +Volume = 11031.8394 +---------------- Step 540000 ----- CPU = 5849.8934 (sec) ---------------- +TotEng = -3364.4542 KinEng = 637.1863 Temp = 295.2525 +PotEng = -4001.6405 E_bond = 0.2327 E_angle = 4.1396 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 861.6320 +E_coul = 26796.8713 E_long = -31664.5161 Press = 1830.9664 +Volume = 10984.2866 +---------------- Step 545000 ----- CPU = 5904.4645 (sec) ---------------- +TotEng = -3312.0382 KinEng = 641.6934 Temp = 297.3409 +PotEng = -3953.7316 E_bond = 2.4834 E_angle = 1.2780 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.6233 +E_coul = 26960.7498 E_long = -31666.8660 Press = -216.7845 +Volume = 11218.4189 +---------------- Step 550000 ----- CPU = 5958.9673 (sec) ---------------- +TotEng = -3264.2544 KinEng = 650.0904 Temp = 301.2318 +PotEng = -3914.3448 E_bond = 1.9951 E_angle = 1.2793 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.7727 +E_coul = 27033.7588 E_long = -31665.1507 Press = -410.2072 +Volume = 11074.4802 +---------------- Step 555000 ----- CPU = 6014.4647 (sec) ---------------- +TotEng = -3268.1571 KinEng = 685.9355 Temp = 317.8414 +PotEng = -3954.0926 E_bond = 0.2439 E_angle = 0.8163 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.4395 +E_coul = 26995.4432 E_long = -31666.0355 Press = -672.2028 +Volume = 11136.3760 +---------------- Step 560000 ----- CPU = 6070.9174 (sec) ---------------- +TotEng = -3307.6925 KinEng = 626.2125 Temp = 290.1676 +PotEng = -3933.9050 E_bond = 2.0007 E_angle = 1.2689 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 670.6773 +E_coul = 27057.9140 E_long = -31665.7660 Press = -1271.6820 +Volume = 11123.8333 +---------------- Step 565000 ----- CPU = 6126.6265 (sec) ---------------- +TotEng = -3284.0848 KinEng = 667.6833 Temp = 309.3838 +PotEng = -3951.7681 E_bond = 0.6407 E_angle = 1.3517 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.4421 +E_coul = 27012.1508 E_long = -31665.3534 Press = -335.6264 +Volume = 10815.3495 +---------------- Step 570000 ----- CPU = 6182.3058 (sec) ---------------- +TotEng = -3310.2989 KinEng = 636.3926 Temp = 294.8847 +PotEng = -3946.6915 E_bond = 1.1423 E_angle = 0.6467 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.1889 +E_coul = 26981.3688 E_long = -31665.0381 Press = -154.9040 +Volume = 11092.7774 +---------------- Step 575000 ----- CPU = 6237.2444 (sec) ---------------- +TotEng = -3313.5387 KinEng = 644.4556 Temp = 298.6208 +PotEng = -3957.9943 E_bond = 1.9977 E_angle = 1.7988 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 798.8112 +E_coul = 26906.7225 E_long = -31667.3244 Press = 1256.1790 +Volume = 10880.9202 +---------------- Step 580000 ----- CPU = 6292.8186 (sec) ---------------- +TotEng = -3327.1254 KinEng = 644.6287 Temp = 298.7010 +PotEng = -3971.7540 E_bond = 3.0313 E_angle = 1.3458 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.7631 +E_coul = 26938.6236 E_long = -31664.5179 Press = -167.8054 +Volume = 11149.8298 +---------------- Step 585000 ----- CPU = 6345.0707 (sec) ---------------- +TotEng = -3252.9825 KinEng = 680.5921 Temp = 315.3654 +PotEng = -3933.5745 E_bond = 2.7948 E_angle = 1.7633 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.6628 +E_coul = 26934.6841 E_long = -31665.4795 Press = 1174.8384 +Volume = 10903.1426 +---------------- Step 590000 ----- CPU = 6399.9590 (sec) ---------------- +TotEng = -3301.2007 KinEng = 642.0381 Temp = 297.5007 +PotEng = -3943.2388 E_bond = 3.1860 E_angle = 1.5967 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.2811 +E_coul = 26944.4435 E_long = -31664.7461 Press = 710.6074 +Volume = 10947.3068 +---------------- Step 595000 ----- CPU = 6456.4459 (sec) ---------------- +TotEng = -3287.4358 KinEng = 649.7662 Temp = 301.0816 +PotEng = -3937.2020 E_bond = 3.0508 E_angle = 1.3188 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.0436 +E_coul = 26977.4067 E_long = -31666.0219 Press = -17.1168 +Volume = 10907.5550 adapt lambda = 0.7 q1 = -0.168 q2 = 0.042 ----------------- Step 600000 ----- CPU = 3257.5516 (sec) ---------------- -TotEng = -3286.7557 KinEng = 673.5752 Temp = 312.1140 -PotEng = -3960.3309 E_bond = 0.8551 E_angle = 1.5229 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.7113 -E_coul = 26928.3190 E_long = -31696.7391 Press = 1286.1393 -Volume = 10980.9960 ----------------- Step 605000 ----- CPU = 3283.4868 (sec) ---------------- -TotEng = -3283.7584 KinEng = 653.8057 Temp = 302.9534 -PotEng = -3937.5641 E_bond = 0.9593 E_angle = 1.3464 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.1544 -E_coul = 27000.6133 E_long = -31695.6376 Press = 421.5802 -Volume = 10840.7329 ----------------- Step 610000 ----- CPU = 3308.9074 (sec) ---------------- -TotEng = -3366.7656 KinEng = 632.3441 Temp = 293.0088 -PotEng = -3999.1097 E_bond = 1.5934 E_angle = 1.2498 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.5897 -E_coul = 26932.6108 E_long = -31694.1534 Press = 70.0111 -Volume = 10891.6713 ----------------- Step 615000 ----- CPU = 3335.0049 (sec) ---------------- -TotEng = -3323.1866 KinEng = 667.8655 Temp = 309.4683 -PotEng = -3991.0521 E_bond = 0.8031 E_angle = 1.9722 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.3085 -E_coul = 26991.8036 E_long = -31698.9394 Press = -765.6580 -Volume = 11008.5002 ----------------- Step 620000 ----- CPU = 3361.2946 (sec) ---------------- -TotEng = -3282.1232 KinEng = 637.8671 Temp = 295.5680 -PotEng = -3919.9904 E_bond = 2.0027 E_angle = 1.6630 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.6596 -E_coul = 27033.9645 E_long = -31697.2801 Press = 779.6495 -Volume = 10593.4508 ----------------- Step 625000 ----- CPU = 3388.6103 (sec) ---------------- -TotEng = -3336.3780 KinEng = 645.9420 Temp = 299.3096 -PotEng = -3982.3200 E_bond = 1.2579 E_angle = 0.8999 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.1157 -E_coul = 26957.1922 E_long = -31696.7856 Press = 65.8139 -Volume = 10998.0327 ----------------- Step 630000 ----- CPU = 3415.8808 (sec) ---------------- -TotEng = -3280.5945 KinEng = 631.6570 Temp = 292.6904 -PotEng = -3912.2515 E_bond = 0.3270 E_angle = 1.6595 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.9825 -E_coul = 27052.0286 E_long = -31695.2492 Press = -212.1891 -Volume = 11097.7487 ----------------- Step 635000 ----- CPU = 3443.0643 (sec) ---------------- -TotEng = -3314.5326 KinEng = 655.5008 Temp = 303.7388 -PotEng = -3970.0334 E_bond = 0.6726 E_angle = 1.7240 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 658.2658 -E_coul = 27067.1854 E_long = -31697.8811 Press = -1715.1464 -Volume = 10945.8249 ----------------- Step 640000 ----- CPU = 3470.6671 (sec) ---------------- -TotEng = -3319.7689 KinEng = 626.8453 Temp = 290.4608 -PotEng = -3946.6142 E_bond = 1.3442 E_angle = 1.9096 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.2298 -E_coul = 26980.5607 E_long = -31696.6585 Press = 497.3238 -Volume = 11112.7744 ----------------- Step 645000 ----- CPU = 3498.0026 (sec) ---------------- -TotEng = -3271.5131 KinEng = 676.6897 Temp = 313.5571 -PotEng = -3948.2027 E_bond = 1.7611 E_angle = 0.7674 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.5932 -E_coul = 26993.3967 E_long = -31692.7211 Press = 303.2085 -Volume = 10907.6033 ----------------- Step 650000 ----- CPU = 3525.6279 (sec) ---------------- -TotEng = -3352.0976 KinEng = 632.3797 Temp = 293.0253 -PotEng = -3984.4773 E_bond = 2.3127 E_angle = 2.0833 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.0669 -E_coul = 26993.7226 E_long = -31697.6629 Press = -986.8835 -Volume = 11145.3920 ----------------- Step 655000 ----- CPU = 3553.0480 (sec) ---------------- -TotEng = -3317.3159 KinEng = 673.3862 Temp = 312.0264 -PotEng = -3990.7021 E_bond = 0.3322 E_angle = 2.3344 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.7337 -E_coul = 26917.7234 E_long = -31694.8258 Press = 106.4784 -Volume = 11246.8534 ----------------- Step 660000 ----- CPU = 3580.5545 (sec) ---------------- -TotEng = -3358.6356 KinEng = 612.2230 Temp = 283.6853 -PotEng = -3970.8586 E_bond = 2.0466 E_angle = 3.3559 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.7563 -E_coul = 26963.7833 E_long = -31697.8008 Press = -239.1874 -Volume = 11125.2455 ----------------- Step 665000 ----- CPU = 3607.5422 (sec) ---------------- -TotEng = -3281.1286 KinEng = 665.6609 Temp = 308.4467 -PotEng = -3946.7895 E_bond = 1.3869 E_angle = 3.3384 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.2274 -E_coul = 27024.6577 E_long = -31694.3998 Press = -482.2415 -Volume = 11013.3465 ----------------- Step 670000 ----- CPU = 3634.4827 (sec) ---------------- -TotEng = -3295.0012 KinEng = 628.4329 Temp = 291.1964 -PotEng = -3923.4341 E_bond = 1.0698 E_angle = 2.0100 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.2812 -E_coul = 27040.6610 E_long = -31695.4561 Press = -380.7799 -Volume = 11169.1631 ----------------- Step 675000 ----- CPU = 3662.6365 (sec) ---------------- -TotEng = -3276.3480 KinEng = 663.2477 Temp = 307.3286 -PotEng = -3939.5958 E_bond = 0.8179 E_angle = 1.6618 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.4019 -E_coul = 26984.1332 E_long = -31698.6106 Press = 642.5822 -Volume = 11009.7430 ----------------- Step 680000 ----- CPU = 3690.2744 (sec) ---------------- -TotEng = -3298.0899 KinEng = 622.0408 Temp = 288.2345 -PotEng = -3920.1307 E_bond = 1.7797 E_angle = 2.3703 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.7714 -E_coul = 27072.8336 E_long = -31695.8857 Press = -420.0144 -Volume = 10950.2352 ----------------- Step 685000 ----- CPU = 3717.6477 (sec) ---------------- -TotEng = -3268.4644 KinEng = 642.6689 Temp = 297.7930 -PotEng = -3911.1333 E_bond = 1.2132 E_angle = 0.7133 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.2296 -E_coul = 27014.8411 E_long = -31697.1304 Press = 808.3071 -Volume = 10956.6940 ----------------- Step 690000 ----- CPU = 3744.9199 (sec) ---------------- -TotEng = -3330.4430 KinEng = 658.4575 Temp = 305.1089 -PotEng = -3988.9005 E_bond = 0.9855 E_angle = 3.3230 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.4416 -E_coul = 26912.3387 E_long = -31697.9892 Press = 326.9942 -Volume = 11264.0041 ----------------- Step 695000 ----- CPU = 3772.2522 (sec) ---------------- -TotEng = -3325.3946 KinEng = 651.2336 Temp = 301.7616 -PotEng = -3976.6283 E_bond = 2.3379 E_angle = 1.3880 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 798.5773 -E_coul = 26919.2253 E_long = -31698.1568 Press = 556.8012 -Volume = 11054.3589 +---------------- Step 600000 ----- CPU = 6512.2461 (sec) ---------------- +TotEng = -3281.1810 KinEng = 663.9890 Temp = 307.6720 +PotEng = -3945.1700 E_bond = 0.2975 E_angle = 2.6069 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.1129 +E_coul = 26919.6032 E_long = -31666.7905 Press = 1250.3016 +Volume = 11083.0232 +---------------- Step 605000 ----- CPU = 6562.1219 (sec) ---------------- +TotEng = -3301.7978 KinEng = 665.3831 Temp = 308.3180 +PotEng = -3967.1809 E_bond = 0.9384 E_angle = 0.4353 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.3219 +E_coul = 26995.8737 E_long = -31663.7502 Press = -1090.6992 +Volume = 11073.8516 +---------------- Step 610000 ----- CPU = 6612.9143 (sec) ---------------- +TotEng = -3322.1586 KinEng = 646.1141 Temp = 299.3894 +PotEng = -3968.2728 E_bond = 0.5806 E_angle = 1.1261 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.9841 +E_coul = 26933.4332 E_long = -31667.3967 Press = 94.7401 +Volume = 11065.0994 +---------------- Step 615000 ----- CPU = 6664.4489 (sec) ---------------- +TotEng = -3217.8774 KinEng = 679.5400 Temp = 314.8779 +PotEng = -3897.4174 E_bond = 2.3625 E_angle = 1.3725 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.3605 +E_coul = 27042.0275 E_long = -31665.5404 Press = 78.7259 +Volume = 10933.4873 +---------------- Step 620000 ----- CPU = 6715.7580 (sec) ---------------- +TotEng = -3268.9010 KinEng = 647.2512 Temp = 299.9162 +PotEng = -3916.1521 E_bond = 1.0027 E_angle = 1.1254 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.0170 +E_coul = 27048.8673 E_long = -31669.1646 Press = -676.2053 +Volume = 10971.0680 +---------------- Step 625000 ----- CPU = 6772.0632 (sec) ---------------- +TotEng = -3270.6632 KinEng = 664.3930 Temp = 307.8592 +PotEng = -3935.0562 E_bond = 0.5235 E_angle = 2.2611 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.8157 +E_coul = 27005.0592 E_long = -31661.7158 Press = -416.1257 +Volume = 11080.0869 +---------------- Step 630000 ----- CPU = 6829.1157 (sec) ---------------- +TotEng = -3304.5075 KinEng = 677.3130 Temp = 313.8460 +PotEng = -3981.8205 E_bond = 1.4544 E_angle = 2.2067 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.8841 +E_coul = 26947.2499 E_long = -31664.6156 Press = -509.5949 +Volume = 10981.7115 +---------------- Step 635000 ----- CPU = 6885.2602 (sec) ---------------- +TotEng = -3276.5528 KinEng = 680.5910 Temp = 315.3649 +PotEng = -3957.1439 E_bond = 1.4066 E_angle = 1.5639 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.6719 +E_coul = 26938.9140 E_long = -31666.7003 Press = 932.6063 +Volume = 10773.2345 +---------------- Step 640000 ----- CPU = 6939.0367 (sec) ---------------- +TotEng = -3309.2080 KinEng = 634.3162 Temp = 293.9226 +PotEng = -3943.5243 E_bond = 0.4766 E_angle = 1.6164 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.0390 +E_coul = 26944.8734 E_long = -31664.5297 Press = 903.1847 +Volume = 10995.9710 +---------------- Step 645000 ----- CPU = 6994.7440 (sec) ---------------- +TotEng = -3339.7806 KinEng = 671.1090 Temp = 310.9712 +PotEng = -4010.8896 E_bond = 1.0935 E_angle = 1.8462 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.1138 +E_coul = 26880.9528 E_long = -31665.8960 Press = 285.3407 +Volume = 10962.1361 +---------------- Step 650000 ----- CPU = 7050.6552 (sec) ---------------- +TotEng = -3247.4698 KinEng = 688.5096 Temp = 319.0341 +PotEng = -3935.9794 E_bond = 0.1995 E_angle = 2.5301 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.0837 +E_coul = 27000.2021 E_long = -31665.9948 Press = 315.1042 +Volume = 10671.3384 +---------------- Step 655000 ----- CPU = 7106.7767 (sec) ---------------- +TotEng = -3250.1446 KinEng = 653.6386 Temp = 302.8760 +PotEng = -3903.7831 E_bond = 1.4785 E_angle = 0.8982 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.4442 +E_coul = 27008.5693 E_long = -31666.1734 Press = 468.9945 +Volume = 11169.1291 +---------------- Step 660000 ----- CPU = 7161.4451 (sec) ---------------- +TotEng = -3286.6978 KinEng = 639.4716 Temp = 296.3114 +PotEng = -3926.1694 E_bond = 1.6066 E_angle = 1.4800 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.1281 +E_coul = 26956.5271 E_long = -31666.9112 Press = 1310.9153 +Volume = 10932.3154 +---------------- Step 665000 ----- CPU = 7216.8842 (sec) ---------------- +TotEng = -3340.4525 KinEng = 635.2997 Temp = 294.3783 +PotEng = -3975.7522 E_bond = 0.9907 E_angle = 1.5672 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.7099 +E_coul = 26907.9773 E_long = -31663.9972 Press = 494.9100 +Volume = 11008.5980 +---------------- Step 670000 ----- CPU = 7270.7894 (sec) ---------------- +TotEng = -3292.4009 KinEng = 624.5926 Temp = 289.4169 +PotEng = -3916.9935 E_bond = 0.7176 E_angle = 1.9514 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.2142 +E_coul = 27010.9312 E_long = -31662.8079 Press = 142.4258 +Volume = 10975.9777 +---------------- Step 675000 ----- CPU = 7324.5935 (sec) ---------------- +TotEng = -3277.0129 KinEng = 634.4331 Temp = 293.9767 +PotEng = -3911.4460 E_bond = 1.6076 E_angle = 1.3051 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.7015 +E_coul = 27003.2567 E_long = -31661.3168 Press = 40.9110 +Volume = 11035.9337 +---------------- Step 680000 ----- CPU = 7379.3040 (sec) ---------------- +TotEng = -3378.1959 KinEng = 626.3944 Temp = 290.2518 +PotEng = -4004.5903 E_bond = 0.3180 E_angle = 0.9333 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.8159 +E_coul = 26935.7783 E_long = -31667.4359 Press = -717.8344 +Volume = 10781.7947 +---------------- Step 685000 ----- CPU = 7434.4874 (sec) ---------------- +TotEng = -3277.7814 KinEng = 664.0430 Temp = 307.6971 +PotEng = -3941.8244 E_bond = 0.3277 E_angle = 0.5570 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.3954 +E_coul = 26960.9907 E_long = -31661.0952 Press = 492.7126 +Volume = 10885.1230 +---------------- Step 690000 ----- CPU = 7488.0867 (sec) ---------------- +TotEng = -3267.9027 KinEng = 639.8343 Temp = 296.4795 +PotEng = -3907.7369 E_bond = 1.3995 E_angle = 1.5297 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.9625 +E_coul = 27009.2540 E_long = -31665.8827 Press = 504.4155 +Volume = 10961.1202 +---------------- Step 695000 ----- CPU = 7543.3450 (sec) ---------------- +TotEng = -3233.5878 KinEng = 663.3017 Temp = 307.3536 +PotEng = -3896.8895 E_bond = 2.0066 E_angle = 1.3472 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.7038 +E_coul = 27018.8786 E_long = -31667.8256 Press = 203.0081 +Volume = 11366.4084 adapt lambda = 0.65 q1 = -0.156 q2 = 0.039 ----------------- Step 700000 ----- CPU = 3799.9698 (sec) ---------------- -TotEng = -3288.5793 KinEng = 635.8093 Temp = 294.6144 -PotEng = -3924.3886 E_bond = 0.5552 E_angle = 4.9859 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.6903 -E_coul = 27018.8816 E_long = -31696.5016 Press = 71.5096 -Volume = 11052.1157 ----------------- Step 705000 ----- CPU = 3825.4573 (sec) ---------------- -TotEng = -3344.1917 KinEng = 649.2507 Temp = 300.8427 -PotEng = -3993.4424 E_bond = 1.6624 E_angle = 3.0223 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 809.9483 -E_coul = 26887.4809 E_long = -31695.5563 Press = 779.9936 -Volume = 11014.2710 ----------------- Step 710000 ----- CPU = 3851.4950 (sec) ---------------- -TotEng = -3269.6560 KinEng = 650.9614 Temp = 301.6354 -PotEng = -3920.6174 E_bond = 0.5061 E_angle = 2.4603 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.7124 -E_coul = 27065.2091 E_long = -31693.5054 Press = -327.4397 -Volume = 10781.9768 ----------------- Step 715000 ----- CPU = 3877.7027 (sec) ---------------- -TotEng = -3288.5112 KinEng = 660.8912 Temp = 306.2366 -PotEng = -3949.4024 E_bond = 0.4205 E_angle = 2.6574 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.6219 -E_coul = 27028.0560 E_long = -31696.1582 Press = -775.7687 -Volume = 11339.3919 ----------------- Step 720000 ----- CPU = 3903.5553 (sec) ---------------- -TotEng = -3341.2437 KinEng = 658.8628 Temp = 305.2967 -PotEng = -4000.1066 E_bond = 1.7683 E_angle = 2.4952 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.2992 -E_coul = 26932.1676 E_long = -31694.8368 Press = -161.0121 -Volume = 10962.8407 ----------------- Step 725000 ----- CPU = 3930.7256 (sec) ---------------- -TotEng = -3311.6543 KinEng = 628.7296 Temp = 291.3339 -PotEng = -3940.3839 E_bond = 1.8277 E_angle = 1.5407 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.1159 -E_coul = 26995.6372 E_long = -31695.5054 Press = 229.3290 -Volume = 11162.7128 ----------------- Step 730000 ----- CPU = 3958.7239 (sec) ---------------- -TotEng = -3338.2434 KinEng = 634.0390 Temp = 293.7941 -PotEng = -3972.2824 E_bond = 0.7059 E_angle = 3.7185 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.0949 -E_coul = 26996.5515 E_long = -31696.3532 Press = -709.8180 -Volume = 11037.0003 ----------------- Step 735000 ----- CPU = 3986.0359 (sec) ---------------- -TotEng = -3289.6210 KinEng = 672.1766 Temp = 311.4659 -PotEng = -3961.7976 E_bond = 1.2229 E_angle = 2.9072 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.5196 -E_coul = 26965.8978 E_long = -31696.3451 Press = 407.4248 -Volume = 10913.0841 ----------------- Step 740000 ----- CPU = 4013.4834 (sec) ---------------- -TotEng = -3313.7001 KinEng = 639.5373 Temp = 296.3419 -PotEng = -3953.2374 E_bond = 3.1088 E_angle = 1.9351 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.2480 -E_coul = 26980.1792 E_long = -31696.7085 Press = 401.3674 -Volume = 10968.0286 ----------------- Step 745000 ----- CPU = 4040.8006 (sec) ---------------- -TotEng = -3280.4813 KinEng = 655.6999 Temp = 303.8311 -PotEng = -3936.1812 E_bond = 2.1691 E_angle = 1.7080 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.7674 -E_coul = 26989.9009 E_long = -31692.7266 Press = 517.1966 -Volume = 10913.6924 ----------------- Step 750000 ----- CPU = 4068.2321 (sec) ---------------- -TotEng = -3352.7051 KinEng = 635.8785 Temp = 294.6465 -PotEng = -3988.5836 E_bond = 2.0759 E_angle = 3.6742 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 810.6886 -E_coul = 26891.9003 E_long = -31696.9227 Press = 950.4682 -Volume = 11004.4252 ----------------- Step 755000 ----- CPU = 4096.4055 (sec) ---------------- -TotEng = -3306.2564 KinEng = 666.7237 Temp = 308.9392 -PotEng = -3972.9801 E_bond = 2.1891 E_angle = 2.1114 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.7083 -E_coul = 26950.4019 E_long = -31694.3908 Press = 1057.5569 -Volume = 10654.0804 ----------------- Step 760000 ----- CPU = 4124.3585 (sec) ---------------- -TotEng = -3337.0546 KinEng = 655.8825 Temp = 303.9157 -PotEng = -3992.9371 E_bond = 1.3200 E_angle = 1.3829 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.5964 -E_coul = 26993.8781 E_long = -31694.1145 Press = -857.1421 -Volume = 10834.6402 ----------------- Step 765000 ----- CPU = 4151.7020 (sec) ---------------- -TotEng = -3400.1961 KinEng = 604.5937 Temp = 280.1501 -PotEng = -4004.7898 E_bond = 0.3957 E_angle = 1.6042 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 798.2570 -E_coul = 26891.1516 E_long = -31696.1984 Press = 641.8381 -Volume = 10857.5803 ----------------- Step 770000 ----- CPU = 4179.2232 (sec) ---------------- -TotEng = -3350.8602 KinEng = 617.3569 Temp = 286.0641 -PotEng = -3968.2171 E_bond = 1.2583 E_angle = 1.2214 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.4811 -E_coul = 26968.9555 E_long = -31694.1334 Press = 297.4269 -Volume = 10856.9968 ----------------- Step 775000 ----- CPU = 4207.1601 (sec) ---------------- -TotEng = -3361.0646 KinEng = 624.2634 Temp = 289.2644 -PotEng = -3985.3280 E_bond = 1.3450 E_angle = 2.2580 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.4128 -E_coul = 26956.4562 E_long = -31696.8000 Press = -3.7759 -Volume = 10901.2024 ----------------- Step 780000 ----- CPU = 4234.9411 (sec) ---------------- -TotEng = -3374.2917 KinEng = 606.1081 Temp = 280.8518 -PotEng = -3980.3998 E_bond = 2.4530 E_angle = 0.5237 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.8216 -E_coul = 26957.5402 E_long = -31694.7383 Press = 265.2023 -Volume = 10862.5987 ----------------- Step 785000 ----- CPU = 4262.7893 (sec) ---------------- -TotEng = -3358.1140 KinEng = 614.2647 Temp = 284.6313 -PotEng = -3972.3787 E_bond = 0.1975 E_angle = 1.2500 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 812.1718 -E_coul = 26913.2141 E_long = -31699.2121 Press = 933.9179 -Volume = 11203.1131 ----------------- Step 790000 ----- CPU = 4289.8632 (sec) ---------------- -TotEng = -3258.5200 KinEng = 664.5478 Temp = 307.9309 -PotEng = -3923.0678 E_bond = 0.4689 E_angle = 1.3421 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.1048 -E_coul = 27019.2802 E_long = -31695.2638 Press = 148.3227 -Volume = 11158.1035 ----------------- Step 795000 ----- CPU = 4317.3108 (sec) ---------------- -TotEng = -3281.0787 KinEng = 676.5769 Temp = 313.5049 -PotEng = -3957.6556 E_bond = 0.3541 E_angle = 1.7465 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.7517 -E_coul = 27018.3164 E_long = -31694.8243 Press = -861.2890 -Volume = 11145.1045 +---------------- Step 700000 ----- CPU = 7599.5226 (sec) ---------------- +TotEng = -3341.3615 KinEng = 657.4687 Temp = 304.6507 +PotEng = -3998.8302 E_bond = 1.2327 E_angle = 2.5924 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.4811 +E_coul = 26926.3194 E_long = -31667.4557 Press = -722.9886 +Volume = 11205.2253 +---------------- Step 705000 ----- CPU = 7650.6264 (sec) ---------------- +TotEng = -3286.3322 KinEng = 655.3005 Temp = 303.6460 +PotEng = -3941.6327 E_bond = 3.0706 E_angle = 3.9854 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.1254 +E_coul = 26968.3189 E_long = -31666.1330 Press = 67.3075 +Volume = 10950.6639 +---------------- Step 710000 ----- CPU = 7703.1145 (sec) ---------------- +TotEng = -3275.0381 KinEng = 680.7992 Temp = 315.4614 +PotEng = -3955.8373 E_bond = 1.5341 E_angle = 2.5603 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.6282 +E_coul = 26942.3419 E_long = -31665.9019 Press = 270.6248 +Volume = 10918.5036 +---------------- Step 715000 ----- CPU = 7755.8071 (sec) ---------------- +TotEng = -3352.1289 KinEng = 625.1856 Temp = 289.6917 +PotEng = -3977.3145 E_bond = 2.2417 E_angle = 1.5897 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.8584 +E_coul = 26935.6216 E_long = -31663.6259 Press = -12.8214 +Volume = 11038.4748 +---------------- Step 720000 ----- CPU = 7805.6824 (sec) ---------------- +TotEng = -3295.9304 KinEng = 634.8142 Temp = 294.1533 +PotEng = -3930.7445 E_bond = 2.4933 E_angle = 1.2020 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.2563 +E_coul = 27016.8503 E_long = -31668.5463 Press = -776.1316 +Volume = 11078.5788 +---------------- Step 725000 ----- CPU = 7860.6504 (sec) ---------------- +TotEng = -3316.4107 KinEng = 657.9574 Temp = 304.8772 +PotEng = -3974.3681 E_bond = 1.5108 E_angle = 1.7364 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.7176 +E_coul = 26917.5659 E_long = -31663.8988 Press = 651.5028 +Volume = 10746.3663 +---------------- Step 730000 ----- CPU = 7916.0024 (sec) ---------------- +TotEng = -3281.3780 KinEng = 641.5781 Temp = 297.2875 +PotEng = -3922.9562 E_bond = 2.6545 E_angle = 0.6376 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.1149 +E_coul = 27017.5235 E_long = -31664.8867 Press = -942.9722 +Volume = 11381.5305 +---------------- Step 735000 ----- CPU = 7972.1724 (sec) ---------------- +TotEng = -3340.8771 KinEng = 632.8913 Temp = 293.2623 +PotEng = -3973.7684 E_bond = 0.8429 E_angle = 3.2223 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.8364 +E_coul = 26937.5723 E_long = -31661.2423 Press = -166.9148 +Volume = 11014.4418 +---------------- Step 740000 ----- CPU = 8026.6290 (sec) ---------------- +TotEng = -3357.1725 KinEng = 602.2543 Temp = 279.0661 +PotEng = -3959.4268 E_bond = 1.7437 E_angle = 1.8999 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.9336 +E_coul = 27007.8845 E_long = -31662.8884 Press = -942.7668 +Volume = 11028.1554 +---------------- Step 745000 ----- CPU = 8082.1550 (sec) ---------------- +TotEng = -3321.2580 KinEng = 630.6830 Temp = 292.2391 +PotEng = -3951.9410 E_bond = 0.5055 E_angle = 1.7107 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.4973 +E_coul = 26968.5063 E_long = -31667.1608 Press = 1.3819 +Volume = 10961.6902 +---------------- Step 750000 ----- CPU = 8136.8757 (sec) ---------------- +TotEng = -3308.7212 KinEng = 624.6213 Temp = 289.4302 +PotEng = -3933.3424 E_bond = 1.2691 E_angle = 1.4768 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.7622 +E_coul = 26980.7850 E_long = -31664.6355 Press = 225.2618 +Volume = 11014.2898 +---------------- Step 755000 ----- CPU = 8191.4027 (sec) ---------------- +TotEng = -3297.6001 KinEng = 661.6274 Temp = 306.5777 +PotEng = -3959.2275 E_bond = 0.6912 E_angle = 1.6591 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 675.4524 +E_coul = 27029.0871 E_long = -31666.1172 Press = -1316.9287 +Volume = 10880.5904 +---------------- Step 760000 ----- CPU = 8247.0923 (sec) ---------------- +TotEng = -3273.9792 KinEng = 658.3236 Temp = 305.0469 +PotEng = -3932.3028 E_bond = 1.8784 E_angle = 2.8019 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.4884 +E_coul = 27018.5257 E_long = -31667.9971 Press = -764.0814 +Volume = 11195.2645 +---------------- Step 765000 ----- CPU = 8302.7638 (sec) ---------------- +TotEng = -3343.6495 KinEng = 630.7877 Temp = 292.2876 +PotEng = -3974.4372 E_bond = 0.4783 E_angle = 1.7319 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.5462 +E_coul = 26917.2512 E_long = -31665.4448 Press = 661.1479 +Volume = 10694.7646 +---------------- Step 770000 ----- CPU = 8357.6932 (sec) ---------------- +TotEng = -3373.6751 KinEng = 624.7310 Temp = 289.4811 +PotEng = -3998.4061 E_bond = 1.1408 E_angle = 1.4762 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.2932 +E_coul = 26949.8129 E_long = -31664.1292 Press = -1478.4242 +Volume = 11136.1946 +---------------- Step 775000 ----- CPU = 8412.5064 (sec) ---------------- +TotEng = -3322.4203 KinEng = 674.0253 Temp = 312.3226 +PotEng = -3996.4457 E_bond = 1.5074 E_angle = 1.7884 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.1616 +E_coul = 26925.9080 E_long = -31667.8110 Press = -324.3180 +Volume = 10932.4591 +---------------- Step 780000 ----- CPU = 8468.5087 (sec) ---------------- +TotEng = -3327.5812 KinEng = 613.4575 Temp = 284.2573 +PotEng = -3941.0387 E_bond = 2.7417 E_angle = 1.2144 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.8372 +E_coul = 26987.0820 E_long = -31666.9140 Press = -122.1460 +Volume = 11104.3855 +---------------- Step 785000 ----- CPU = 8524.2354 (sec) ---------------- +TotEng = -3272.2359 KinEng = 639.2679 Temp = 296.2170 +PotEng = -3911.5039 E_bond = 1.1189 E_angle = 2.2312 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.8759 +E_coul = 27045.8826 E_long = -31666.6124 Press = 26.6112 +Volume = 10801.1004 +---------------- Step 790000 ----- CPU = 8578.5330 (sec) ---------------- +TotEng = -3340.7739 KinEng = 632.2020 Temp = 292.9429 +PotEng = -3972.9759 E_bond = 1.6833 E_angle = 2.3685 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.9162 +E_coul = 26969.3372 E_long = -31665.2811 Press = -502.1868 +Volume = 10906.1391 +---------------- Step 795000 ----- CPU = 8633.9278 (sec) ---------------- +TotEng = -3292.4294 KinEng = 636.3864 Temp = 294.8818 +PotEng = -3928.8159 E_bond = 1.0089 E_angle = 2.3857 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.6651 +E_coul = 27010.3918 E_long = -31667.2673 Press = -27.6600 +Volume = 10881.1156 adapt lambda = 0.6 q1 = -0.144 q2 = 0.036 ----------------- Step 800000 ----- CPU = 4345.0384 (sec) ---------------- -TotEng = -3336.2824 KinEng = 643.2815 Temp = 298.0768 -PotEng = -3979.5639 E_bond = 1.2605 E_angle = 1.6899 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.3939 -E_coul = 26951.2911 E_long = -31696.1994 Press = 502.7766 -Volume = 10811.0653 ----------------- Step 805000 ----- CPU = 4371.1398 (sec) ---------------- -TotEng = -3300.1895 KinEng = 672.6202 Temp = 311.6715 -PotEng = -3972.8097 E_bond = 0.9570 E_angle = 1.3213 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.9901 -E_coul = 26941.8238 E_long = -31694.9018 Press = 549.6916 -Volume = 11008.3494 ----------------- Step 810000 ----- CPU = 4396.4437 (sec) ---------------- -TotEng = -3299.7519 KinEng = 665.7491 Temp = 308.4876 -PotEng = -3965.5010 E_bond = 1.0042 E_angle = 1.7856 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.4246 -E_coul = 26972.2428 E_long = -31695.9581 Press = 91.6614 -Volume = 11053.3374 ----------------- Step 815000 ----- CPU = 4421.5488 (sec) ---------------- -TotEng = -3293.5422 KinEng = 662.9807 Temp = 307.2048 -PotEng = -3956.5229 E_bond = 1.9925 E_angle = 1.6531 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.6662 -E_coul = 27001.5071 E_long = -31696.3418 Press = -595.9048 -Volume = 11215.8040 ----------------- Step 820000 ----- CPU = 4447.1064 (sec) ---------------- -TotEng = -3233.1271 KinEng = 681.2027 Temp = 315.6483 -PotEng = -3914.3298 E_bond = 0.7782 E_angle = 2.0051 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.7468 -E_coul = 27059.2001 E_long = -31694.0600 Press = -146.3384 -Volume = 10889.4404 ----------------- Step 825000 ----- CPU = 4475.3283 (sec) ---------------- -TotEng = -3260.3312 KinEng = 662.8299 Temp = 307.1350 -PotEng = -3923.1612 E_bond = 0.7682 E_angle = 1.9354 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.5658 -E_coul = 27046.7824 E_long = -31695.2129 Press = 161.3802 -Volume = 10800.3475 ----------------- Step 830000 ----- CPU = 4502.6951 (sec) ---------------- -TotEng = -3307.4545 KinEng = 638.6755 Temp = 295.9425 -PotEng = -3946.1300 E_bond = 0.8319 E_angle = 1.6169 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.9757 -E_coul = 27000.4327 E_long = -31695.9871 Press = -238.7388 -Volume = 11104.3415 ----------------- Step 835000 ----- CPU = 4530.2172 (sec) ---------------- -TotEng = -3336.5643 KinEng = 642.1350 Temp = 297.5455 -PotEng = -3978.6993 E_bond = 0.3253 E_angle = 1.2003 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.7111 -E_coul = 26917.8657 E_long = -31694.8018 Press = 1182.8943 -Volume = 10791.7495 ----------------- Step 840000 ----- CPU = 4558.0869 (sec) ---------------- -TotEng = -3327.6869 KinEng = 619.5112 Temp = 287.0624 -PotEng = -3947.1981 E_bond = 1.2011 E_angle = 1.9038 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.5719 -E_coul = 27026.8654 E_long = -31693.7403 Press = -751.9425 -Volume = 11095.8942 ----------------- Step 845000 ----- CPU = 4585.6327 (sec) ---------------- -TotEng = -3337.3124 KinEng = 643.0616 Temp = 297.9749 -PotEng = -3980.3740 E_bond = 1.6343 E_angle = 2.2284 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.0550 -E_coul = 26963.4720 E_long = -31694.7637 Press = 141.4922 -Volume = 10688.1094 ----------------- Step 850000 ----- CPU = 4613.1314 (sec) ---------------- -TotEng = -3276.4025 KinEng = 647.3447 Temp = 299.9596 -PotEng = -3923.7472 E_bond = 0.3566 E_angle = 1.7346 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.1900 -E_coul = 27052.3778 E_long = -31693.4063 Press = -490.7275 -Volume = 11153.1257 ----------------- Step 855000 ----- CPU = 4641.0584 (sec) ---------------- -TotEng = -3340.3328 KinEng = 631.4017 Temp = 292.5721 -PotEng = -3971.7345 E_bond = 0.9481 E_angle = 2.8112 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.3134 -E_coul = 26995.2121 E_long = -31695.0193 Press = -644.9582 -Volume = 11078.5991 ----------------- Step 860000 ----- CPU = 4669.2265 (sec) ---------------- -TotEng = -3356.8111 KinEng = 604.3476 Temp = 280.0360 -PotEng = -3961.1586 E_bond = 0.8874 E_angle = 2.2071 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.3946 -E_coul = 27018.5057 E_long = -31699.1534 Press = -518.2708 -Volume = 10847.6844 ----------------- Step 865000 ----- CPU = 4696.8535 (sec) ---------------- -TotEng = -3336.2457 KinEng = 641.8125 Temp = 297.3961 -PotEng = -3978.0582 E_bond = 0.5182 E_angle = 2.4374 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.2924 -E_coul = 26938.7115 E_long = -31695.0176 Press = 691.2574 -Volume = 10864.8508 ----------------- Step 870000 ----- CPU = 4724.2122 (sec) ---------------- -TotEng = -3287.6912 KinEng = 655.5411 Temp = 303.7575 -PotEng = -3943.2324 E_bond = 1.2653 E_angle = 2.2389 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.8111 -E_coul = 26983.7331 E_long = -31696.2808 Press = 602.2266 -Volume = 10952.3684 ----------------- Step 875000 ----- CPU = 4751.8166 (sec) ---------------- -TotEng = -3302.6988 KinEng = 634.6543 Temp = 294.0792 -PotEng = -3937.3531 E_bond = 1.1109 E_angle = 1.9110 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.9282 -E_coul = 27020.6188 E_long = -31693.9219 Press = -483.3578 -Volume = 11119.6363 ----------------- Step 880000 ----- CPU = 4779.5497 (sec) ---------------- -TotEng = -3301.8949 KinEng = 646.5954 Temp = 299.6124 -PotEng = -3948.4903 E_bond = 1.0064 E_angle = 0.6885 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.0609 -E_coul = 27018.4285 E_long = -31697.6746 Press = -140.7106 -Volume = 10964.6585 ----------------- Step 885000 ----- CPU = 4807.2673 (sec) ---------------- -TotEng = -3331.2164 KinEng = 639.9109 Temp = 296.5150 -PotEng = -3971.1274 E_bond = 0.2985 E_angle = 1.9349 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.4527 -E_coul = 26952.0329 E_long = -31692.8464 Press = 186.7991 -Volume = 11106.7627 ----------------- Step 890000 ----- CPU = 4834.9897 (sec) ---------------- -TotEng = -3266.5429 KinEng = 673.0280 Temp = 311.8604 -PotEng = -3939.5709 E_bond = 0.8094 E_angle = 0.5100 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.4430 -E_coul = 27071.3907 E_long = -31694.7239 Press = -1261.4741 -Volume = 10981.3405 ----------------- Step 895000 ----- CPU = 4863.1078 (sec) ---------------- -TotEng = -3226.5789 KinEng = 701.4012 Temp = 325.0077 -PotEng = -3927.9802 E_bond = 0.6393 E_angle = 2.4529 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.4506 -E_coul = 26971.2703 E_long = -31694.7933 Press = 1386.0314 -Volume = 10977.0769 +---------------- Step 800000 ----- CPU = 8687.7257 (sec) ---------------- +TotEng = -3317.6578 KinEng = 660.3748 Temp = 305.9973 +PotEng = -3978.0326 E_bond = 0.8814 E_angle = 1.2672 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.1933 +E_coul = 26926.1701 E_long = -31662.5446 Press = -34.5131 +Volume = 11205.6682 +---------------- Step 805000 ----- CPU = 8733.2973 (sec) ---------------- +TotEng = -3332.9215 KinEng = 679.3490 Temp = 314.7894 +PotEng = -4012.2705 E_bond = 2.1048 E_angle = 1.8758 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.0423 +E_coul = 26852.6233 E_long = -31665.9167 Press = 571.1158 +Volume = 11003.4667 +---------------- Step 810000 ----- CPU = 8778.8590 (sec) ---------------- +TotEng = -3266.2801 KinEng = 638.1016 Temp = 295.6766 +PotEng = -3904.3817 E_bond = 2.0581 E_angle = 1.5721 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.0435 +E_coul = 27033.0674 E_long = -31665.1229 Press = 111.3253 +Volume = 10980.8448 +---------------- Step 815000 ----- CPU = 8824.6049 (sec) ---------------- +TotEng = -3253.0459 KinEng = 641.3505 Temp = 297.1821 +PotEng = -3894.3964 E_bond = 1.3611 E_angle = 1.1607 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.7104 +E_coul = 27049.9738 E_long = -31667.6024 Press = -204.7702 +Volume = 11051.9439 +---------------- Step 820000 ----- CPU = 8871.9803 (sec) ---------------- +TotEng = -3289.5621 KinEng = 644.2179 Temp = 298.5107 +PotEng = -3933.7800 E_bond = 1.1378 E_angle = 1.5599 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.5496 +E_coul = 27034.4111 E_long = -31665.4384 Press = -788.4690 +Volume = 10849.2737 +---------------- Step 825000 ----- CPU = 8926.5271 (sec) ---------------- +TotEng = -3286.0739 KinEng = 649.4819 Temp = 300.9499 +PotEng = -3935.5558 E_bond = 1.7179 E_angle = 0.8364 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.7501 +E_coul = 27006.7819 E_long = -31665.6420 Press = -241.9896 +Volume = 10940.3191 +---------------- Step 830000 ----- CPU = 8982.5758 (sec) ---------------- +TotEng = -3311.7237 KinEng = 647.4047 Temp = 299.9874 +PotEng = -3959.1284 E_bond = 1.6569 E_angle = 1.6319 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.7823 +E_coul = 26943.3392 E_long = -31660.5387 Press = 422.2343 +Volume = 10879.2403 +---------------- Step 835000 ----- CPU = 9039.9287 (sec) ---------------- +TotEng = -3280.9665 KinEng = 640.5733 Temp = 296.8219 +PotEng = -3921.5399 E_bond = 0.1819 E_angle = 1.5042 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.6329 +E_coul = 26974.7181 E_long = -31662.5769 Press = 575.6034 +Volume = 11105.6055 +---------------- Step 840000 ----- CPU = 9093.3960 (sec) ---------------- +TotEng = -3365.6445 KinEng = 634.5896 Temp = 294.0493 +PotEng = -4000.2341 E_bond = 2.0537 E_angle = 1.7711 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.6895 +E_coul = 26889.0376 E_long = -31666.7860 Press = -41.2181 +Volume = 10982.1800 +---------------- Step 845000 ----- CPU = 9149.2659 (sec) ---------------- +TotEng = -3348.6792 KinEng = 629.5405 Temp = 291.7097 +PotEng = -3978.2197 E_bond = 1.7623 E_angle = 0.9769 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.5142 +E_coul = 26942.7725 E_long = -31667.2455 Press = -291.4493 +Volume = 10884.9279 +---------------- Step 850000 ----- CPU = 9205.0979 (sec) ---------------- +TotEng = -3326.2737 KinEng = 631.7493 Temp = 292.7331 +PotEng = -3958.0230 E_bond = 1.4359 E_angle = 0.9611 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.6207 +E_coul = 26971.2415 E_long = -31665.2822 Press = -477.1957 +Volume = 11046.1679 +---------------- Step 855000 ----- CPU = 9261.9189 (sec) ---------------- +TotEng = -3191.1594 KinEng = 682.8334 Temp = 316.4039 +PotEng = -3873.9927 E_bond = 3.5211 E_angle = 2.3278 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 662.3270 +E_coul = 27120.3070 E_long = -31662.4756 Press = -1082.1975 +Volume = 11008.8591 +---------------- Step 860000 ----- CPU = 9310.1455 (sec) ---------------- +TotEng = -3365.4292 KinEng = 612.8183 Temp = 283.9611 +PotEng = -3978.2475 E_bond = 2.1418 E_angle = 2.9215 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.2016 +E_coul = 26960.6095 E_long = -31665.1221 Press = -708.9923 +Volume = 10912.1950 +---------------- Step 865000 ----- CPU = 9360.9632 (sec) ---------------- +TotEng = -3249.8917 KinEng = 671.3411 Temp = 311.0788 +PotEng = -3921.2328 E_bond = 1.2789 E_angle = 1.5003 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.4725 +E_coul = 26972.5818 E_long = -31666.0664 Press = 766.6021 +Volume = 11089.4063 +---------------- Step 870000 ----- CPU = 9411.6496 (sec) ---------------- +TotEng = -3389.0156 KinEng = 649.8172 Temp = 301.1053 +PotEng = -4038.8328 E_bond = 1.2357 E_angle = 3.2640 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.9974 +E_coul = 26905.8526 E_long = -31665.1825 Press = -1366.3415 +Volume = 11028.6466 +---------------- Step 875000 ----- CPU = 9459.4141 (sec) ---------------- +TotEng = -3237.7195 KinEng = 665.3453 Temp = 308.3005 +PotEng = -3903.0649 E_bond = 0.1543 E_angle = 4.0153 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.1502 +E_coul = 27035.7109 E_long = -31664.0956 Press = 165.2728 +Volume = 10882.7358 +---------------- Step 880000 ----- CPU = 9509.4305 (sec) ---------------- +TotEng = -3256.2489 KinEng = 660.8910 Temp = 306.2365 +PotEng = -3917.1400 E_bond = 1.6521 E_angle = 2.2044 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.6439 +E_coul = 26996.0627 E_long = -31662.7030 Press = 690.4516 +Volume = 10796.1124 +---------------- Step 885000 ----- CPU = 9558.8052 (sec) ---------------- +TotEng = -3308.4596 KinEng = 675.9544 Temp = 313.2164 +PotEng = -3984.4140 E_bond = 1.8448 E_angle = 1.9232 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.0000 +E_coul = 26936.3344 E_long = -31665.5164 Press = -362.2359 +Volume = 10985.6408 +---------------- Step 890000 ----- CPU = 9612.0717 (sec) ---------------- +TotEng = -3332.5245 KinEng = 626.1488 Temp = 290.1381 +PotEng = -3958.6733 E_bond = 1.0339 E_angle = 1.3177 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.2218 +E_coul = 26981.6464 E_long = -31664.8931 Press = -637.8010 +Volume = 11080.9981 +---------------- Step 895000 ----- CPU = 9661.7570 (sec) ---------------- +TotEng = -3272.6303 KinEng = 680.5626 Temp = 315.3517 +PotEng = -3953.1928 E_bond = 1.2806 E_angle = 0.7942 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.3625 +E_coul = 26995.7713 E_long = -31665.4014 Press = -371.9193 +Volume = 10841.4869 adapt lambda = 0.55 q1 = -0.132 q2 = 0.033 ----------------- Step 900000 ----- CPU = 4890.7673 (sec) ---------------- -TotEng = -3312.1936 KinEng = 626.0833 Temp = 290.1077 -PotEng = -3938.2769 E_bond = 1.0771 E_angle = 1.2333 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.6329 -E_coul = 27006.8881 E_long = -31693.1084 Press = 235.4017 -Volume = 10879.3495 ----------------- Step 905000 ----- CPU = 4916.7764 (sec) ---------------- -TotEng = -3269.5724 KinEng = 647.4385 Temp = 300.0031 -PotEng = -3917.0109 E_bond = 0.3909 E_angle = 1.2848 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.3629 -E_coul = 27018.1343 E_long = -31696.1838 Press = 835.7695 -Volume = 10836.0582 ----------------- Step 910000 ----- CPU = 4942.7826 (sec) ---------------- -TotEng = -3259.7098 KinEng = 619.8806 Temp = 287.2336 -PotEng = -3879.5904 E_bond = 1.1693 E_angle = 0.9127 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.7481 -E_coul = 27105.0203 E_long = -31694.4408 Press = -267.7404 -Volume = 10986.2906 ----------------- Step 915000 ----- CPU = 4968.8374 (sec) ---------------- -TotEng = -3341.9220 KinEng = 658.8574 Temp = 305.2942 -PotEng = -4000.7794 E_bond = 1.4726 E_angle = 0.8096 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.7065 -E_coul = 26903.0517 E_long = -31691.8198 Press = 687.5198 -Volume = 10886.2840 ----------------- Step 920000 ----- CPU = 4994.7148 (sec) ---------------- -TotEng = -3314.5066 KinEng = 656.7345 Temp = 304.3105 -PotEng = -3971.2411 E_bond = 0.6578 E_angle = 1.4449 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.6482 -E_coul = 26945.6965 E_long = -31694.6885 Press = 630.1847 -Volume = 10869.9866 ----------------- Step 925000 ----- CPU = 5022.3581 (sec) ---------------- -TotEng = -3288.4747 KinEng = 665.8206 Temp = 308.5207 -PotEng = -3954.2953 E_bond = 1.0554 E_angle = 0.7692 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.8217 -E_coul = 27029.4972 E_long = -31697.4388 Press = -809.0469 -Volume = 11120.1189 ----------------- Step 930000 ----- CPU = 5049.7078 (sec) ---------------- -TotEng = -3352.6639 KinEng = 627.0933 Temp = 290.5757 -PotEng = -3979.7572 E_bond = 0.4325 E_angle = 0.4331 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.8530 -E_coul = 26925.6212 E_long = -31694.0970 Press = 863.2074 -Volume = 10927.3009 ----------------- Step 935000 ----- CPU = 5077.2422 (sec) ---------------- -TotEng = -3280.7395 KinEng = 679.4103 Temp = 314.8178 -PotEng = -3960.1499 E_bond = 1.1599 E_angle = 0.6663 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.7681 -E_coul = 26977.6971 E_long = -31694.4413 Press = 161.1885 -Volume = 11115.0598 ----------------- Step 940000 ----- CPU = 5104.4391 (sec) ---------------- -TotEng = -3300.4970 KinEng = 630.9986 Temp = 292.3853 -PotEng = -3931.4956 E_bond = 0.8688 E_angle = 1.1137 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.7836 -E_coul = 27033.2681 E_long = -31693.5298 Press = -475.6142 -Volume = 11062.6843 ----------------- Step 945000 ----- CPU = 5131.4314 (sec) ---------------- -TotEng = -3346.5608 KinEng = 616.6969 Temp = 285.7583 -PotEng = -3963.2577 E_bond = 0.3448 E_angle = 1.9115 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.3150 -E_coul = 26936.1655 E_long = -31698.9945 Press = 597.9085 -Volume = 11114.3826 ----------------- Step 950000 ----- CPU = 5159.3263 (sec) ---------------- -TotEng = -3313.8562 KinEng = 685.1862 Temp = 317.4942 -PotEng = -3999.0424 E_bond = 0.6345 E_angle = 1.1502 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.1055 -E_coul = 26974.9467 E_long = -31693.8792 Press = -1194.5242 -Volume = 11191.3655 ----------------- Step 955000 ----- CPU = 5187.3048 (sec) ---------------- -TotEng = -3329.6028 KinEng = 646.1704 Temp = 299.4154 -PotEng = -3975.7732 E_bond = 0.6317 E_angle = 0.9622 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.9271 -E_coul = 26972.4705 E_long = -31695.7647 Press = -269.3523 -Volume = 11128.2312 ----------------- Step 960000 ----- CPU = 5215.0641 (sec) ---------------- -TotEng = -3289.4357 KinEng = 647.6506 Temp = 300.1013 -PotEng = -3937.0863 E_bond = 0.7613 E_angle = 0.8934 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.8564 -E_coul = 27033.0068 E_long = -31696.6042 Press = 234.6366 -Volume = 10878.8053 ----------------- Step 965000 ----- CPU = 5242.5417 (sec) ---------------- -TotEng = -3288.1023 KinEng = 629.7627 Temp = 291.8126 -PotEng = -3917.8651 E_bond = 0.8472 E_angle = 0.6794 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.8736 -E_coul = 27064.8380 E_long = -31696.1033 Press = -141.6922 -Volume = 10926.9460 ----------------- Step 970000 ----- CPU = 5270.5338 (sec) ---------------- -TotEng = -3310.9365 KinEng = 650.0001 Temp = 301.1900 -PotEng = -3960.9366 E_bond = 0.9977 E_angle = 1.7178 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.4173 -E_coul = 27024.0667 E_long = -31695.1362 Press = -563.1140 -Volume = 10769.4456 ----------------- Step 975000 ----- CPU = 5298.9352 (sec) ---------------- -TotEng = -3324.1423 KinEng = 658.3141 Temp = 305.0424 -PotEng = -3982.4564 E_bond = 0.9179 E_angle = 1.8462 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.1133 -E_coul = 26974.0436 E_long = -31694.3775 Press = -637.7186 -Volume = 11228.7596 ----------------- Step 980000 ----- CPU = 5326.6612 (sec) ---------------- -TotEng = -3234.6135 KinEng = 674.2102 Temp = 312.4082 -PotEng = -3908.8237 E_bond = 0.3346 E_angle = 1.3397 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.4657 -E_coul = 27017.1859 E_long = -31693.1495 Press = 508.7792 -Volume = 11287.9131 ----------------- Step 985000 ----- CPU = 5354.0329 (sec) ---------------- -TotEng = -3281.0871 KinEng = 652.8081 Temp = 302.4912 -PotEng = -3933.8952 E_bond = 0.8022 E_angle = 0.5516 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.1461 -E_coul = 27015.7604 E_long = -31695.1556 Press = 497.8163 -Volume = 10855.7510 ----------------- Step 990000 ----- CPU = 5381.4068 (sec) ---------------- -TotEng = -3305.9913 KinEng = 641.3567 Temp = 297.1849 -PotEng = -3947.3480 E_bond = 0.0960 E_angle = 1.2520 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.8477 -E_coul = 27026.9163 E_long = -31692.4600 Press = -1001.2136 -Volume = 11204.4359 ----------------- Step 995000 ----- CPU = 5409.6921 (sec) ---------------- -TotEng = -3273.5222 KinEng = 683.8635 Temp = 316.8812 -PotEng = -3957.3857 E_bond = 0.2469 E_angle = 1.6182 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.2079 -E_coul = 27046.9720 E_long = -31695.4306 Press = -895.9458 -Volume = 10866.9412 +---------------- Step 900000 ----- CPU = 9710.3334 (sec) ---------------- +TotEng = -3287.3522 KinEng = 643.0845 Temp = 297.9855 +PotEng = -3930.4366 E_bond = 1.9985 E_angle = 1.6871 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.2581 +E_coul = 26951.8588 E_long = -31664.2392 Press = 722.8401 +Volume = 11152.5483 +---------------- Step 905000 ----- CPU = 9759.4562 (sec) ---------------- +TotEng = -3370.3196 KinEng = 619.7150 Temp = 287.1568 +PotEng = -3990.0346 E_bond = 1.8339 E_angle = 1.7531 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 798.4567 +E_coul = 26875.4682 E_long = -31667.5464 Press = 684.5065 +Volume = 11015.8804 +---------------- Step 910000 ----- CPU = 9812.3134 (sec) ---------------- +TotEng = -3309.2976 KinEng = 624.2328 Temp = 289.2502 +PotEng = -3933.5304 E_bond = 0.8315 E_angle = 1.6048 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.9992 +E_coul = 26998.8721 E_long = -31665.8381 Press = -399.0738 +Volume = 11057.5269 +---------------- Step 915000 ----- CPU = 9863.7489 (sec) ---------------- +TotEng = -3265.4891 KinEng = 661.2720 Temp = 306.4130 +PotEng = -3926.7611 E_bond = 1.6794 E_angle = 0.9346 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.4745 +E_coul = 26954.8070 E_long = -31666.6567 Press = 793.2156 +Volume = 11099.7355 +---------------- Step 920000 ----- CPU = 9914.7708 (sec) ---------------- +TotEng = -3335.6597 KinEng = 633.0741 Temp = 293.3470 +PotEng = -3968.7338 E_bond = 1.0441 E_angle = 2.2477 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.3745 +E_coul = 26935.3436 E_long = -31663.7437 Press = -69.0869 +Volume = 11051.1473 +---------------- Step 925000 ----- CPU = 9969.9545 (sec) ---------------- +TotEng = -3294.8925 KinEng = 632.0138 Temp = 292.8557 +PotEng = -3926.9062 E_bond = 1.1103 E_angle = 1.0049 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.7593 +E_coul = 27029.5561 E_long = -31665.3368 Press = -849.2438 +Volume = 11236.4984 +---------------- Step 930000 ----- CPU = 10024.9740 (sec) ---------------- +TotEng = -3258.8916 KinEng = 668.6191 Temp = 309.8175 +PotEng = -3927.5107 E_bond = 0.8862 E_angle = 1.4185 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.9323 +E_coul = 27035.7966 E_long = -31665.5442 Press = -552.5516 +Volume = 10903.0693 +---------------- Step 935000 ----- CPU = 10080.7977 (sec) ---------------- +TotEng = -3313.2419 KinEng = 618.3528 Temp = 286.5256 +PotEng = -3931.5947 E_bond = 0.9362 E_angle = 1.1101 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.0898 +E_coul = 27009.7808 E_long = -31662.5116 Press = -740.3286 +Volume = 11326.6494 +---------------- Step 940000 ----- CPU = 10135.0599 (sec) ---------------- +TotEng = -3337.2801 KinEng = 646.2990 Temp = 299.4751 +PotEng = -3983.5792 E_bond = 1.5981 E_angle = 1.6247 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.3551 +E_coul = 26895.4717 E_long = -31665.6288 Press = 943.2260 +Volume = 10822.6413 +---------------- Step 945000 ----- CPU = 10190.0972 (sec) ---------------- +TotEng = -3296.6019 KinEng = 653.7001 Temp = 302.9045 +PotEng = -3950.3019 E_bond = 0.6116 E_angle = 2.0789 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.2932 +E_coul = 26957.4862 E_long = -31664.7719 Press = 610.7976 +Volume = 10854.5830 +---------------- Step 950000 ----- CPU = 10247.0306 (sec) ---------------- +TotEng = -3261.1208 KinEng = 618.0470 Temp = 286.3839 +PotEng = -3879.1678 E_bond = 0.8113 E_angle = 0.6634 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.3904 +E_coul = 27100.1736 E_long = -31664.2066 Press = -1063.3434 +Volume = 11215.2781 +---------------- Step 955000 ----- CPU = 10303.0913 (sec) ---------------- +TotEng = -3282.9863 KinEng = 671.5056 Temp = 311.1550 +PotEng = -3954.4919 E_bond = 1.5368 E_angle = 2.5862 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 686.9191 +E_coul = 27020.0775 E_long = -31665.6116 Press = -820.9323 +Volume = 10864.0711 +---------------- Step 960000 ----- CPU = 10359.0832 (sec) ---------------- +TotEng = -3340.7438 KinEng = 631.3371 Temp = 292.5421 +PotEng = -3972.0809 E_bond = 0.4722 E_angle = 2.8778 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.3644 +E_coul = 26953.7722 E_long = -31664.5675 Press = -96.7401 +Volume = 10715.0648 +---------------- Step 965000 ----- CPU = 10415.2699 (sec) ---------------- +TotEng = -3264.3667 KinEng = 650.9972 Temp = 301.6521 +PotEng = -3915.3639 E_bond = 0.1994 E_angle = 0.7385 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 647.0529 +E_coul = 27102.0280 E_long = -31665.3827 Press = -1443.6548 +Volume = 10928.3512 +---------------- Step 970000 ----- CPU = 10470.5832 (sec) ---------------- +TotEng = -3283.1006 KinEng = 642.9409 Temp = 297.9190 +PotEng = -3926.0415 E_bond = 0.7103 E_angle = 1.3598 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.5008 +E_coul = 26999.9795 E_long = -31664.5919 Press = 552.8737 +Volume = 10810.1810 +---------------- Step 975000 ----- CPU = 10527.0885 (sec) ---------------- +TotEng = -3274.0848 KinEng = 658.7489 Temp = 305.2439 +PotEng = -3932.8337 E_bond = 0.9668 E_angle = 1.7328 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 804.2809 +E_coul = 26925.4995 E_long = -31665.3137 Press = 1206.7568 +Volume = 11079.7951 +---------------- Step 980000 ----- CPU = 10582.3515 (sec) ---------------- +TotEng = -3326.6945 KinEng = 664.3932 Temp = 307.8593 +PotEng = -3991.0877 E_bond = 0.8620 E_angle = 1.3163 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.1728 +E_coul = 26912.7531 E_long = -31664.1919 Press = -18.2000 +Volume = 11065.6873 +---------------- Step 985000 ----- CPU = 10636.4706 (sec) ---------------- +TotEng = -3330.5305 KinEng = 666.7944 Temp = 308.9719 +PotEng = -3997.3249 E_bond = 1.1301 E_angle = 0.8610 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 803.6726 +E_coul = 26863.8192 E_long = -31666.8077 Press = 617.7523 +Volume = 11055.5576 +---------------- Step 990000 ----- CPU = 10690.5683 (sec) ---------------- +TotEng = -3307.6511 KinEng = 611.4331 Temp = 283.3192 +PotEng = -3919.0842 E_bond = 1.4253 E_angle = 1.5687 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.2939 +E_coul = 26992.2074 E_long = -31665.5795 Press = 63.2855 +Volume = 11085.5373 +---------------- Step 995000 ----- CPU = 10744.9033 (sec) ---------------- +TotEng = -3358.9126 KinEng = 628.9095 Temp = 291.4173 +PotEng = -3987.8221 E_bond = 0.1683 E_angle = 1.0427 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.1560 +E_coul = 26896.9981 E_long = -31666.1872 Press = 279.7070 +Volume = 11075.3062 adapt lambda = 0.5 q1 = -0.12 q2 = 0.03 ----------------- Step 1000000 ----- CPU = 5437.4936 (sec) ---------------- -TotEng = -3296.2655 KinEng = 638.8819 Temp = 296.0382 -PotEng = -3935.1473 E_bond = 1.1933 E_angle = 1.1625 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.6961 -E_coul = 27041.9430 E_long = -31696.1423 Press = -132.6999 -Volume = 10887.9241 ----------------- Step 1005000 ----- CPU = 5464.2741 (sec) ---------------- -TotEng = -3274.9529 KinEng = 650.8662 Temp = 301.5913 -PotEng = -3925.8191 E_bond = 0.4248 E_angle = 2.1567 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.1438 -E_coul = 27048.2309 E_long = -31695.7752 Press = 0.4108 -Volume = 10802.5240 ----------------- Step 1010000 ----- CPU = 5490.3326 (sec) ---------------- -TotEng = -3304.3721 KinEng = 640.2677 Temp = 296.6803 -PotEng = -3944.6399 E_bond = 0.8315 E_angle = 2.9513 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.4652 -E_coul = 27005.7119 E_long = -31695.5997 Press = -64.4707 -Volume = 11196.5312 ----------------- Step 1015000 ----- CPU = 5516.3642 (sec) ---------------- -TotEng = -3377.4192 KinEng = 612.3764 Temp = 283.7563 -PotEng = -3989.7956 E_bond = 0.5105 E_angle = 1.1537 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.8854 -E_coul = 26951.8016 E_long = -31696.1468 Press = 177.1126 -Volume = 10736.0232 ----------------- Step 1020000 ----- CPU = 5542.2410 (sec) ---------------- -TotEng = -3261.8392 KinEng = 668.7391 Temp = 309.8731 -PotEng = -3930.5783 E_bond = 1.4779 E_angle = 1.2136 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.4257 -E_coul = 27013.2148 E_long = -31693.9103 Press = -627.7881 -Volume = 11607.3630 ----------------- Step 1025000 ----- CPU = 5569.4512 (sec) ---------------- -TotEng = -3284.1309 KinEng = 647.4651 Temp = 300.0154 -PotEng = -3931.5961 E_bond = 1.3715 E_angle = 1.0437 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.3673 -E_coul = 26995.0999 E_long = -31694.4785 Press = 908.2514 -Volume = 10889.5923 ----------------- Step 1030000 ----- CPU = 5596.7956 (sec) ---------------- -TotEng = -3279.3084 KinEng = 602.8468 Temp = 279.3406 -PotEng = -3882.1552 E_bond = 0.4863 E_angle = 1.0688 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.1068 -E_coul = 27060.0066 E_long = -31692.8238 Press = 343.0063 -Volume = 11115.0315 ----------------- Step 1035000 ----- CPU = 5624.9557 (sec) ---------------- -TotEng = -3306.9866 KinEng = 640.1626 Temp = 296.6316 -PotEng = -3947.1492 E_bond = 0.3087 E_angle = 1.0253 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.7787 -E_coul = 27022.1229 E_long = -31695.3848 Press = -531.9147 -Volume = 11070.0815 ----------------- Step 1040000 ----- CPU = 5652.5050 (sec) ---------------- -TotEng = -3377.2811 KinEng = 660.1979 Temp = 305.9153 -PotEng = -4037.4790 E_bond = 0.6357 E_angle = 0.5782 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.5235 -E_coul = 26916.6787 E_long = -31697.8950 Press = -501.6576 -Volume = 10802.6632 ----------------- Step 1045000 ----- CPU = 5680.2474 (sec) ---------------- -TotEng = -3261.2247 KinEng = 666.7437 Temp = 308.9485 -PotEng = -3927.9684 E_bond = 0.4041 E_angle = 0.9185 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.0300 -E_coul = 27055.3931 E_long = -31693.7141 Press = -265.2374 -Volume = 10985.2320 ----------------- Step 1050000 ----- CPU = 5707.8911 (sec) ---------------- -TotEng = -3263.7081 KinEng = 670.0555 Temp = 310.4830 -PotEng = -3933.7636 E_bond = 0.2667 E_angle = 0.5385 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.7412 -E_coul = 27022.2885 E_long = -31696.5984 Press = 499.8930 -Volume = 10946.5772 ----------------- Step 1055000 ----- CPU = 5735.8052 (sec) ---------------- -TotEng = -3307.9931 KinEng = 633.5333 Temp = 293.5598 -PotEng = -3941.5263 E_bond = 1.2018 E_angle = 0.7015 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.2093 -E_coul = 26976.3404 E_long = -31693.9793 Press = 1332.9812 -Volume = 10691.2076 ----------------- Step 1060000 ----- CPU = 5764.0259 (sec) ---------------- -TotEng = -3324.0435 KinEng = 631.8216 Temp = 292.7666 -PotEng = -3955.8650 E_bond = 0.7449 E_angle = 0.5605 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.2444 -E_coul = 27013.3714 E_long = -31694.7863 Press = -761.1404 -Volume = 11032.1955 ----------------- Step 1065000 ----- CPU = 5791.9994 (sec) ---------------- -TotEng = -3262.2758 KinEng = 660.6425 Temp = 306.1214 -PotEng = -3922.9183 E_bond = 0.9320 E_angle = 0.8449 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.3094 -E_coul = 27043.3701 E_long = -31696.3746 Press = 477.7757 -Volume = 10658.2586 ----------------- Step 1070000 ----- CPU = 5819.5403 (sec) ---------------- -TotEng = -3294.5752 KinEng = 656.9539 Temp = 304.4122 -PotEng = -3951.5290 E_bond = 0.8073 E_angle = 2.0970 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.3096 -E_coul = 27029.7429 E_long = -31697.4858 Press = -447.8931 -Volume = 10874.2356 ----------------- Step 1075000 ----- CPU = 5847.5611 (sec) ---------------- -TotEng = -3302.9311 KinEng = 655.3783 Temp = 303.6821 -PotEng = -3958.3093 E_bond = 0.7108 E_angle = 1.3775 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.9456 -E_coul = 27035.6816 E_long = -31697.0248 Press = -913.1596 -Volume = 11024.0874 ----------------- Step 1080000 ----- CPU = 5875.1709 (sec) ---------------- -TotEng = -3289.9715 KinEng = 651.8641 Temp = 302.0537 -PotEng = -3941.8356 E_bond = 0.7244 E_angle = 1.1635 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.1603 -E_coul = 26971.6823 E_long = -31694.5661 Press = 750.1701 -Volume = 11050.1684 ----------------- Step 1085000 ----- CPU = 5902.4028 (sec) ---------------- -TotEng = -3290.4534 KinEng = 632.1725 Temp = 292.9292 -PotEng = -3922.6259 E_bond = 0.8302 E_angle = 1.8692 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.6715 -E_coul = 27047.9429 E_long = -31691.9397 Press = -307.5454 -Volume = 11060.4265 ----------------- Step 1090000 ----- CPU = 5930.1722 (sec) ---------------- -TotEng = -3297.5488 KinEng = 648.1566 Temp = 300.3358 -PotEng = -3945.7054 E_bond = 1.0991 E_angle = 0.3624 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.3183 -E_coul = 27006.0864 E_long = -31697.5715 Press = 431.0118 -Volume = 10818.5469 ----------------- Step 1095000 ----- CPU = 5958.4077 (sec) ---------------- -TotEng = -3320.1810 KinEng = 651.6197 Temp = 301.9405 -PotEng = -3971.8008 E_bond = 0.6051 E_angle = 0.6326 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.2304 -E_coul = 26994.8722 E_long = -31696.1411 Press = -657.7104 -Volume = 11126.0712 +---------------- Step 1000000 ----- CPU = 10801.4178 (sec) ---------------- +TotEng = -3249.3715 KinEng = 673.5416 Temp = 312.0984 +PotEng = -3922.9131 E_bond = 0.2865 E_angle = 2.5604 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 663.7729 +E_coul = 27076.9963 E_long = -31666.5292 Press = -1748.2086 +Volume = 11346.3701 +---------------- Step 1005000 ----- CPU = 10852.3038 (sec) ---------------- +TotEng = -3285.6316 KinEng = 645.5202 Temp = 299.1141 +PotEng = -3931.1517 E_bond = 0.9671 E_angle = 0.2544 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 815.0697 +E_coul = 26916.8619 E_long = -31664.3048 Press = 1197.1626 +Volume = 11111.6392 +---------------- Step 1010000 ----- CPU = 10902.6635 (sec) ---------------- +TotEng = -3316.8760 KinEng = 685.4787 Temp = 317.6297 +PotEng = -4002.3547 E_bond = 0.7499 E_angle = 2.4804 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 821.8793 +E_coul = 26836.8882 E_long = -31664.3525 Press = 1068.2917 +Volume = 11162.1165 +---------------- Step 1015000 ----- CPU = 10954.8274 (sec) ---------------- +TotEng = -3328.3241 KinEng = 639.9667 Temp = 296.5408 +PotEng = -3968.2909 E_bond = 0.4441 E_angle = 1.5255 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.9381 +E_coul = 26907.2854 E_long = -31664.4840 Press = 590.4589 +Volume = 11028.8069 +---------------- Step 1020000 ----- CPU = 11007.1254 (sec) ---------------- +TotEng = -3288.2008 KinEng = 674.9662 Temp = 312.7585 +PotEng = -3963.1669 E_bond = 0.6989 E_angle = 0.9408 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.6015 +E_coul = 26945.7670 E_long = -31661.1750 Press = -5.1783 +Volume = 10932.4982 +---------------- Step 1025000 ----- CPU = 11062.9399 (sec) ---------------- +TotEng = -3352.1076 KinEng = 625.2373 Temp = 289.7157 +PotEng = -3977.3449 E_bond = 0.6736 E_angle = 2.4546 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.3227 +E_coul = 26940.5713 E_long = -31663.3670 Press = -468.6671 +Volume = 11223.0716 +---------------- Step 1030000 ----- CPU = 11117.8698 (sec) ---------------- +TotEng = -3311.9576 KinEng = 669.3700 Temp = 310.1654 +PotEng = -3981.3276 E_bond = 0.6434 E_angle = 2.4411 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.6767 +E_coul = 26910.3717 E_long = -31663.4604 Press = 431.1466 +Volume = 10822.9288 +---------------- Step 1035000 ----- CPU = 11173.7234 (sec) ---------------- +TotEng = -3269.8227 KinEng = 650.4411 Temp = 301.3943 +PotEng = -3920.2638 E_bond = 0.5307 E_angle = 0.9920 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.7101 +E_coul = 26995.9658 E_long = -31665.4624 Press = 123.4461 +Volume = 11194.4145 +---------------- Step 1040000 ----- CPU = 11227.9243 (sec) ---------------- +TotEng = -3332.4590 KinEng = 630.5654 Temp = 292.1846 +PotEng = -3963.0244 E_bond = 0.4747 E_angle = 1.3277 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.5842 +E_coul = 26944.6726 E_long = -31664.0836 Press = 329.6698 +Volume = 10874.3576 +---------------- Step 1045000 ----- CPU = 11284.6090 (sec) ---------------- +TotEng = -3325.3897 KinEng = 648.3697 Temp = 300.4345 +PotEng = -3973.7594 E_bond = 0.5389 E_angle = 0.5735 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.8304 +E_coul = 26924.6986 E_long = -31663.4008 Press = 485.5078 +Volume = 10860.9692 +---------------- Step 1050000 ----- CPU = 11340.6852 (sec) ---------------- +TotEng = -3315.1890 KinEng = 661.9070 Temp = 306.7073 +PotEng = -3977.0959 E_bond = 0.1604 E_angle = 0.6996 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 815.4054 +E_coul = 26872.4821 E_long = -31665.8435 Press = 1252.8253 +Volume = 11096.7140 +---------------- Step 1055000 ----- CPU = 11395.9536 (sec) ---------------- +TotEng = -3305.2111 KinEng = 652.4702 Temp = 302.3346 +PotEng = -3957.6813 E_bond = 0.4000 E_angle = 1.3232 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.1551 +E_coul = 26939.4366 E_long = -31664.9963 Press = 727.7647 +Volume = 10929.2182 +---------------- Step 1060000 ----- CPU = 11451.9092 (sec) ---------------- +TotEng = -3333.8170 KinEng = 609.5008 Temp = 282.4239 +PotEng = -3943.3178 E_bond = 0.4620 E_angle = 1.0044 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 811.9281 +E_coul = 26907.8510 E_long = -31664.5633 Press = 1174.8371 +Volume = 11108.6545 +---------------- Step 1065000 ----- CPU = 11505.8271 (sec) ---------------- +TotEng = -3258.5067 KinEng = 637.5217 Temp = 295.4079 +PotEng = -3896.0284 E_bond = 0.7814 E_angle = 1.8644 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.8507 +E_coul = 27016.5841 E_long = -31666.1091 Press = 693.2430 +Volume = 10996.7265 +---------------- Step 1070000 ----- CPU = 11561.1225 (sec) ---------------- +TotEng = -3283.6435 KinEng = 642.6121 Temp = 297.7666 +PotEng = -3926.2556 E_bond = 0.6595 E_angle = 1.4431 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 686.4677 +E_coul = 27049.3202 E_long = -31664.1461 Press = -840.5038 +Volume = 10847.1859 +---------------- Step 1075000 ----- CPU = 11615.9311 (sec) ---------------- +TotEng = -3317.2159 KinEng = 676.0771 Temp = 313.2733 +PotEng = -3993.2930 E_bond = 1.0984 E_angle = 1.6790 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.9786 +E_coul = 26897.8973 E_long = -31664.9462 Press = 597.5868 +Volume = 10902.9971 +---------------- Step 1080000 ----- CPU = 11669.2955 (sec) ---------------- +TotEng = -3304.6829 KinEng = 647.6254 Temp = 300.0896 +PotEng = -3952.3083 E_bond = 0.3339 E_angle = 2.0025 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.9633 +E_coul = 26972.1460 E_long = -31664.7540 Press = 227.4272 +Volume = 10803.2288 +---------------- Step 1085000 ----- CPU = 11725.5073 (sec) ---------------- +TotEng = -3306.4407 KinEng = 621.9441 Temp = 288.1897 +PotEng = -3928.3847 E_bond = 0.9784 E_angle = 1.0330 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.0986 +E_coul = 27006.7749 E_long = -31663.2697 Press = -200.4248 +Volume = 10907.4840 +---------------- Step 1090000 ----- CPU = 11780.0663 (sec) ---------------- +TotEng = -3352.5099 KinEng = 633.3434 Temp = 293.4718 +PotEng = -3985.8532 E_bond = 0.3831 E_angle = 3.1206 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.5835 +E_coul = 26917.8473 E_long = -31664.7878 Press = -36.9325 +Volume = 10931.4712 +---------------- Step 1095000 ----- CPU = 11836.1274 (sec) ---------------- +TotEng = -3317.3873 KinEng = 630.4596 Temp = 292.1355 +PotEng = -3947.8469 E_bond = 1.2398 E_angle = 1.2697 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.8354 +E_coul = 26970.4851 E_long = -31663.6769 Press = -206.2655 +Volume = 11016.5311 adapt lambda = 0.45 q1 = -0.108 q2 = 0.027 ----------------- Step 1100000 ----- CPU = 5986.2441 (sec) ---------------- -TotEng = -3343.0100 KinEng = 612.9768 Temp = 284.0346 -PotEng = -3955.9868 E_bond = 0.3760 E_angle = 2.5662 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.6723 -E_coul = 27022.3124 E_long = -31694.9137 Press = -764.2618 -Volume = 11200.4136 ----------------- Step 1105000 ----- CPU = 6011.8785 (sec) ---------------- -TotEng = -3349.6626 KinEng = 629.0016 Temp = 291.4600 -PotEng = -3978.6643 E_bond = 0.9333 E_angle = 2.6912 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.7758 -E_coul = 26973.6123 E_long = -31694.6768 Press = -501.6489 -Volume = 10936.6270 ----------------- Step 1110000 ----- CPU = 6037.6148 (sec) ---------------- -TotEng = -3292.2912 KinEng = 634.4623 Temp = 293.9902 -PotEng = -3926.7535 E_bond = 1.7831 E_angle = 1.4894 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.0458 -E_coul = 27067.2840 E_long = -31691.3558 Press = -964.4117 -Volume = 11112.4021 ----------------- Step 1115000 ----- CPU = 6064.4213 (sec) ---------------- -TotEng = -3241.8365 KinEng = 666.9189 Temp = 309.0296 -PotEng = -3908.7554 E_bond = 1.0831 E_angle = 1.9588 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.1232 -E_coul = 27044.1006 E_long = -31696.0211 Press = 437.7309 -Volume = 10988.0254 ----------------- Step 1120000 ----- CPU = 6090.1286 (sec) ---------------- -TotEng = -3289.5660 KinEng = 668.1512 Temp = 309.6007 -PotEng = -3957.7172 E_bond = 1.4795 E_angle = 1.0472 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.0776 -E_coul = 26962.0610 E_long = -31693.3824 Press = 648.6388 -Volume = 10877.4603 ----------------- Step 1125000 ----- CPU = 6118.2191 (sec) ---------------- -TotEng = -3283.6127 KinEng = 663.3633 Temp = 307.3821 -PotEng = -3946.9760 E_bond = 0.8431 E_angle = 1.9178 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.2196 -E_coul = 27015.2721 E_long = -31695.2287 Press = -262.9660 -Volume = 11063.7889 ----------------- Step 1130000 ----- CPU = 6146.0056 (sec) ---------------- -TotEng = -3241.0721 KinEng = 659.8300 Temp = 305.7449 -PotEng = -3900.9021 E_bond = 1.5027 E_angle = 1.3677 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.8407 -E_coul = 27051.9313 E_long = -31693.5445 Press = 248.0902 -Volume = 11012.5468 ----------------- Step 1135000 ----- CPU = 6173.5991 (sec) ---------------- -TotEng = -3375.7369 KinEng = 617.5565 Temp = 286.1566 -PotEng = -3993.2933 E_bond = 1.5135 E_angle = 0.9208 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.6894 -E_coul = 26913.0916 E_long = -31697.5087 Press = 867.3764 -Volume = 10642.2709 ----------------- Step 1140000 ----- CPU = 6201.1020 (sec) ---------------- -TotEng = -3376.0502 KinEng = 627.3341 Temp = 290.6873 -PotEng = -4003.3843 E_bond = 0.6092 E_angle = 1.4592 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.0354 -E_coul = 26952.6050 E_long = -31696.0932 Press = -319.0859 -Volume = 10859.0237 ----------------- Step 1145000 ----- CPU = 6228.2581 (sec) ---------------- -TotEng = -3304.6743 KinEng = 641.8643 Temp = 297.4201 -PotEng = -3946.5386 E_bond = 0.6666 E_angle = 0.4645 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.4155 -E_coul = 26983.1563 E_long = -31692.2415 Press = 598.2008 -Volume = 10917.8041 ----------------- Step 1150000 ----- CPU = 6255.7613 (sec) ---------------- -TotEng = -3297.5103 KinEng = 632.3970 Temp = 293.0332 -PotEng = -3929.9072 E_bond = 1.8131 E_angle = 1.0486 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.0442 -E_coul = 27010.8459 E_long = -31694.6590 Press = 256.3287 -Volume = 11027.2262 ----------------- Step 1155000 ----- CPU = 6283.5538 (sec) ---------------- -TotEng = -3315.3667 KinEng = 628.3157 Temp = 291.1421 -PotEng = -3943.6824 E_bond = 1.3123 E_angle = 1.7312 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.3185 -E_coul = 26991.3847 E_long = -31693.4292 Press = 448.3079 -Volume = 10915.4752 ----------------- Step 1160000 ----- CPU = 6310.5913 (sec) ---------------- -TotEng = -3300.5873 KinEng = 650.4501 Temp = 301.3985 -PotEng = -3951.0374 E_bond = 0.6260 E_angle = 1.3427 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.1325 -E_coul = 26984.0583 E_long = -31696.1970 Press = 190.8053 -Volume = 10987.6334 ----------------- Step 1165000 ----- CPU = 6338.0171 (sec) ---------------- -TotEng = -3273.5977 KinEng = 644.6462 Temp = 298.7092 -PotEng = -3918.2439 E_bond = 0.6685 E_angle = 1.0933 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.3362 -E_coul = 27031.5415 E_long = -31693.8833 Press = -345.1881 -Volume = 11187.9818 ----------------- Step 1170000 ----- CPU = 6365.3917 (sec) ---------------- -TotEng = -3308.3642 KinEng = 625.0951 Temp = 289.6498 -PotEng = -3933.4593 E_bond = 1.0713 E_angle = 1.1871 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.4167 -E_coul = 26970.4844 E_long = -31691.6188 Press = 706.7337 -Volume = 11261.9859 ----------------- Step 1175000 ----- CPU = 6392.5152 (sec) ---------------- -TotEng = -3302.6498 KinEng = 632.9887 Temp = 293.3074 -PotEng = -3935.6385 E_bond = 1.1297 E_angle = 1.4175 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.3090 -E_coul = 27062.0354 E_long = -31697.5301 Press = -1230.2302 -Volume = 11363.0202 ----------------- Step 1180000 ----- CPU = 6419.8531 (sec) ---------------- -TotEng = -3308.7158 KinEng = 620.1626 Temp = 287.3642 -PotEng = -3928.8784 E_bond = 0.9493 E_angle = 0.6295 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.0858 -E_coul = 27019.3739 E_long = -31696.9169 Press = 95.1147 -Volume = 10949.6017 ----------------- Step 1185000 ----- CPU = 6446.9492 (sec) ---------------- -TotEng = -3352.2289 KinEng = 616.6951 Temp = 285.7575 -PotEng = -3968.9240 E_bond = 0.5251 E_angle = 1.0609 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.2099 -E_coul = 26974.8810 E_long = -31695.6009 Press = -23.4530 -Volume = 11088.3933 ----------------- Step 1190000 ----- CPU = 6474.2577 (sec) ---------------- -TotEng = -3339.9325 KinEng = 654.4149 Temp = 303.2357 -PotEng = -3994.3473 E_bond = 1.0102 E_angle = 0.9210 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.4230 -E_coul = 26967.0692 E_long = -31694.7708 Press = -807.0512 -Volume = 11022.0607 ----------------- Step 1195000 ----- CPU = 6501.7561 (sec) ---------------- -TotEng = -3337.9707 KinEng = 616.0344 Temp = 285.4513 -PotEng = -3954.0051 E_bond = 1.4417 E_angle = 1.7868 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.1733 -E_coul = 27026.4716 E_long = -31695.8785 Press = -1032.0712 -Volume = 11187.4679 +---------------- Step 1100000 ----- CPU = 11892.5161 (sec) ---------------- +TotEng = -3276.1436 KinEng = 673.2826 Temp = 311.9784 +PotEng = -3949.4263 E_bond = 0.8810 E_angle = 0.7578 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.7699 +E_coul = 27009.9884 E_long = -31665.8233 Press = -1149.3154 +Volume = 11326.9701 +---------------- Step 1105000 ----- CPU = 11945.4821 (sec) ---------------- +TotEng = -3366.1812 KinEng = 610.4045 Temp = 282.8426 +PotEng = -3976.5857 E_bond = 0.5441 E_angle = 2.2203 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.2797 +E_coul = 26964.1007 E_long = -31665.7306 Press = -1060.2876 +Volume = 11076.7275 +---------------- Step 1110000 ----- CPU = 11995.6185 (sec) ---------------- +TotEng = -3316.9948 KinEng = 671.6538 Temp = 311.2237 +PotEng = -3988.6487 E_bond = 0.5790 E_angle = 1.4657 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 823.4047 +E_coul = 26851.9631 E_long = -31666.0612 Press = 1273.8271 +Volume = 10933.8288 +---------------- Step 1115000 ----- CPU = 12046.6261 (sec) ---------------- +TotEng = -3281.8360 KinEng = 667.1677 Temp = 309.1449 +PotEng = -3949.0036 E_bond = 0.7047 E_angle = 1.7214 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.5957 +E_coul = 27020.5454 E_long = -31665.5708 Press = -836.2509 +Volume = 10940.4969 +---------------- Step 1120000 ----- CPU = 12098.0795 (sec) ---------------- +TotEng = -3239.4353 KinEng = 688.7849 Temp = 319.1617 +PotEng = -3928.2202 E_bond = 0.4390 E_angle = 2.7589 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.5946 +E_coul = 27041.5560 E_long = -31664.5687 Press = -850.1491 +Volume = 11115.4660 +---------------- Step 1125000 ----- CPU = 12153.1699 (sec) ---------------- +TotEng = -3308.9917 KinEng = 646.2402 Temp = 299.4478 +PotEng = -3955.2319 E_bond = 0.9758 E_angle = 2.2347 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.8308 +E_coul = 26936.7944 E_long = -31665.0676 Press = 498.9926 +Volume = 11013.3418 +---------------- Step 1130000 ----- CPU = 12207.8737 (sec) ---------------- +TotEng = -3269.5937 KinEng = 672.9609 Temp = 311.8293 +PotEng = -3942.5545 E_bond = 0.7888 E_angle = 1.2861 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.3387 +E_coul = 26978.5305 E_long = -31664.4985 Press = 255.9463 +Volume = 10903.7730 +---------------- Step 1135000 ----- CPU = 12262.4536 (sec) ---------------- +TotEng = -3296.8318 KinEng = 643.4640 Temp = 298.1614 +PotEng = -3940.2958 E_bond = 0.6964 E_angle = 2.4700 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.4407 +E_coul = 27014.1533 E_long = -31666.0562 Press = -888.4724 +Volume = 11123.8611 +---------------- Step 1140000 ----- CPU = 12315.6199 (sec) ---------------- +TotEng = -3292.0850 KinEng = 666.0457 Temp = 308.6251 +PotEng = -3958.1307 E_bond = 0.7302 E_angle = 1.9448 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.2660 +E_coul = 26923.2989 E_long = -31665.3706 Press = 631.8580 +Volume = 11067.2610 +---------------- Step 1145000 ----- CPU = 12371.3281 (sec) ---------------- +TotEng = -3298.2121 KinEng = 636.2467 Temp = 294.8171 +PotEng = -3934.4589 E_bond = 1.2030 E_angle = 1.1658 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.5912 +E_coul = 27001.7286 E_long = -31666.1474 Press = -150.9525 +Volume = 11056.7040 +---------------- Step 1150000 ----- CPU = 12425.3950 (sec) ---------------- +TotEng = -3306.8099 KinEng = 639.1609 Temp = 296.1675 +PotEng = -3945.9709 E_bond = 0.9503 E_angle = 1.7458 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.4883 +E_coul = 26976.5785 E_long = -31666.7338 Press = 75.0324 +Volume = 10989.8439 +---------------- Step 1155000 ----- CPU = 12480.8769 (sec) ---------------- +TotEng = -3321.5562 KinEng = 652.6930 Temp = 302.4378 +PotEng = -3974.2492 E_bond = 0.2294 E_angle = 1.6867 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 822.7962 +E_coul = 26865.1001 E_long = -31664.0616 Press = 1644.7966 +Volume = 10834.1340 +---------------- Step 1160000 ----- CPU = 12536.8418 (sec) ---------------- +TotEng = -3327.8587 KinEng = 627.6662 Temp = 290.8411 +PotEng = -3955.5249 E_bond = 0.8713 E_angle = 1.4027 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.1656 +E_coul = 26968.7725 E_long = -31664.7369 Press = -340.6814 +Volume = 11184.5222 +---------------- Step 1165000 ----- CPU = 12592.1032 (sec) ---------------- +TotEng = -3297.0193 KinEng = 665.3282 Temp = 308.2926 +PotEng = -3962.3475 E_bond = 0.4746 E_angle = 1.9210 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.2461 +E_coul = 26996.8346 E_long = -31665.8238 Press = -434.2216 +Volume = 10811.6269 +---------------- Step 1170000 ----- CPU = 12648.3579 (sec) ---------------- +TotEng = -3289.2071 KinEng = 645.1497 Temp = 298.9425 +PotEng = -3934.3569 E_bond = 0.9736 E_angle = 1.6426 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.1328 +E_coul = 27021.1445 E_long = -31661.2504 Press = -855.5074 +Volume = 11061.0402 +---------------- Step 1175000 ----- CPU = 12703.8800 (sec) ---------------- +TotEng = -3302.3715 KinEng = 631.3422 Temp = 292.5445 +PotEng = -3933.7137 E_bond = 0.3814 E_angle = 3.0523 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.3586 +E_coul = 27019.9245 E_long = -31666.4305 Press = -546.2675 +Volume = 10947.2537 +---------------- Step 1180000 ----- CPU = 12758.4548 (sec) ---------------- +TotEng = -3274.1990 KinEng = 661.7559 Temp = 306.6373 +PotEng = -3935.9549 E_bond = 0.5817 E_angle = 0.9059 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 677.8906 +E_coul = 27049.8651 E_long = -31665.1981 Press = -990.0578 +Volume = 10856.2007 +---------------- Step 1185000 ----- CPU = 12814.2684 (sec) ---------------- +TotEng = -3278.5213 KinEng = 641.3178 Temp = 297.1669 +PotEng = -3919.8391 E_bond = 0.9281 E_angle = 2.3474 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.4814 +E_coul = 27035.2778 E_long = -31664.8738 Press = -396.9961 +Volume = 10990.8550 +---------------- Step 1190000 ----- CPU = 12869.3588 (sec) ---------------- +TotEng = -3249.8149 KinEng = 666.4513 Temp = 308.8130 +PotEng = -3916.2662 E_bond = 1.0147 E_angle = 2.4374 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.4635 +E_coul = 27012.6661 E_long = -31665.8478 Press = -98.1065 +Volume = 11027.0569 +---------------- Step 1195000 ----- CPU = 12925.5784 (sec) ---------------- +TotEng = -3242.8523 KinEng = 640.4073 Temp = 296.7450 +PotEng = -3883.2596 E_bond = 0.2552 E_angle = 1.7931 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 677.3324 +E_coul = 27103.3857 E_long = -31666.0261 Press = -1082.7015 +Volume = 11157.8401 adapt lambda = 0.4 q1 = -0.096 q2 = 0.024 ----------------- Step 1200000 ----- CPU = 6528.7647 (sec) ---------------- -TotEng = -3295.5942 KinEng = 647.9350 Temp = 300.2331 -PotEng = -3943.5292 E_bond = 0.9713 E_angle = 1.9338 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.0100 -E_coul = 27003.6963 E_long = -31695.1407 Press = -214.3906 -Volume = 11054.8027 ----------------- Step 1205000 ----- CPU = 6554.3224 (sec) ---------------- -TotEng = -3324.1367 KinEng = 641.7418 Temp = 297.3634 -PotEng = -3965.8784 E_bond = 1.6221 E_angle = 1.3727 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.7596 -E_coul = 27004.7309 E_long = -31693.3638 Press = -712.9115 -Volume = 10914.0572 ----------------- Step 1210000 ----- CPU = 6579.9551 (sec) ---------------- -TotEng = -3312.5056 KinEng = 612.7555 Temp = 283.9320 -PotEng = -3925.2612 E_bond = 0.6794 E_angle = 3.0039 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.4074 -E_coul = 26993.2093 E_long = -31692.5612 Press = 374.9037 -Volume = 11082.4131 ----------------- Step 1215000 ----- CPU = 6605.8829 (sec) ---------------- -TotEng = -3340.3554 KinEng = 632.4787 Temp = 293.0711 -PotEng = -3972.8341 E_bond = 1.1370 E_angle = 0.9645 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.4382 -E_coul = 26961.2427 E_long = -31692.6166 Press = -30.0350 -Volume = 10941.0708 ----------------- Step 1220000 ----- CPU = 6631.2744 (sec) ---------------- -TotEng = -3270.9061 KinEng = 653.6911 Temp = 302.9003 -PotEng = -3924.5972 E_bond = 1.6036 E_angle = 0.9444 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.9982 -E_coul = 27053.1843 E_long = -31696.3277 Press = -66.0629 -Volume = 10819.1004 ----------------- Step 1225000 ----- CPU = 6659.1838 (sec) ---------------- -TotEng = -3284.9256 KinEng = 691.4105 Temp = 320.3783 -PotEng = -3976.3360 E_bond = 2.4525 E_angle = 0.9617 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.1953 -E_coul = 27003.5796 E_long = -31694.5252 Press = -727.4574 -Volume = 11118.5882 ----------------- Step 1230000 ----- CPU = 6686.8111 (sec) ---------------- -TotEng = -3278.9850 KinEng = 653.7960 Temp = 302.9489 -PotEng = -3932.7810 E_bond = 1.0215 E_angle = 2.4012 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.7405 -E_coul = 27019.7768 E_long = -31693.7209 Press = 176.4167 -Volume = 10917.8999 ----------------- Step 1235000 ----- CPU = 6714.7556 (sec) ---------------- -TotEng = -3419.9559 KinEng = 605.2446 Temp = 280.4517 -PotEng = -4025.2005 E_bond = 1.4280 E_angle = 1.1325 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 798.9889 -E_coul = 26870.8987 E_long = -31697.6487 Press = 345.9186 -Volume = 10996.7947 ----------------- Step 1240000 ----- CPU = 6741.6368 (sec) ---------------- -TotEng = -3280.6917 KinEng = 643.6406 Temp = 298.2432 -PotEng = -3924.3322 E_bond = 0.4170 E_angle = 1.8755 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.8067 -E_coul = 27068.7886 E_long = -31693.2200 Press = -943.4803 -Volume = 11242.8171 ----------------- Step 1245000 ----- CPU = 6769.0459 (sec) ---------------- -TotEng = -3293.7874 KinEng = 656.4953 Temp = 304.1997 -PotEng = -3950.2826 E_bond = 1.6825 E_angle = 1.5404 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.9164 -E_coul = 27021.4165 E_long = -31692.8384 Press = -698.6331 -Volume = 11030.9131 ----------------- Step 1250000 ----- CPU = 6795.8994 (sec) ---------------- -TotEng = -3355.5233 KinEng = 597.8811 Temp = 277.0397 -PotEng = -3953.4044 E_bond = 1.6089 E_angle = 0.7247 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.9944 -E_coul = 27015.3194 E_long = -31693.0518 Press = -843.6322 -Volume = 10999.6028 ----------------- Step 1255000 ----- CPU = 6823.2885 (sec) ---------------- -TotEng = -3260.4025 KinEng = 664.1319 Temp = 307.7382 -PotEng = -3924.5344 E_bond = 0.7485 E_angle = 0.9805 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 680.0592 -E_coul = 27088.8463 E_long = -31695.1689 Press = -1210.8557 -Volume = 11237.3299 ----------------- Step 1260000 ----- CPU = 6850.4530 (sec) ---------------- -TotEng = -3313.7507 KinEng = 627.7086 Temp = 290.8608 -PotEng = -3941.4593 E_bond = 0.4546 E_angle = 1.8562 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.5744 -E_coul = 26976.6190 E_long = -31693.9634 Press = 521.1832 -Volume = 11088.3510 ----------------- Step 1265000 ----- CPU = 6877.1309 (sec) ---------------- -TotEng = -3295.0011 KinEng = 621.7572 Temp = 288.1031 -PotEng = -3916.7583 E_bond = 1.2761 E_angle = 0.8649 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.4281 -E_coul = 27032.1338 E_long = -31693.4612 Press = 290.0465 -Volume = 10853.5576 ----------------- Step 1270000 ----- CPU = 6904.6051 (sec) ---------------- -TotEng = -3303.3014 KinEng = 640.3845 Temp = 296.7344 -PotEng = -3943.6858 E_bond = 2.0167 E_angle = 1.7360 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.9548 -E_coul = 26986.6642 E_long = -31695.0575 Press = 52.5030 -Volume = 11128.4356 ----------------- Step 1275000 ----- CPU = 6931.6388 (sec) ---------------- -TotEng = -3353.2641 KinEng = 655.0301 Temp = 303.5208 -PotEng = -4008.2942 E_bond = 0.9021 E_angle = 1.3954 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.8469 -E_coul = 26939.8834 E_long = -31694.3220 Press = -406.1904 -Volume = 11029.2542 ----------------- Step 1280000 ----- CPU = 6959.6225 (sec) ---------------- -TotEng = -3246.9852 KinEng = 683.9952 Temp = 316.9423 -PotEng = -3930.9804 E_bond = 0.8851 E_angle = 1.5426 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.1175 -E_coul = 27053.8645 E_long = -31696.3901 Press = -543.4241 -Volume = 11068.4996 ----------------- Step 1285000 ----- CPU = 6987.1009 (sec) ---------------- -TotEng = -3303.5263 KinEng = 629.6011 Temp = 291.7377 -PotEng = -3933.1274 E_bond = 0.4340 E_angle = 1.2733 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.3393 -E_coul = 27009.0863 E_long = -31695.2602 Press = -30.5789 -Volume = 10997.6611 ----------------- Step 1290000 ----- CPU = 7014.6169 (sec) ---------------- -TotEng = -3264.9354 KinEng = 661.2412 Temp = 306.3988 -PotEng = -3926.1766 E_bond = 1.5981 E_angle = 0.6203 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.1011 -E_coul = 27053.9228 E_long = -31694.4189 Press = -274.3003 -Volume = 11026.1400 ----------------- Step 1295000 ----- CPU = 7042.0807 (sec) ---------------- -TotEng = -3322.5074 KinEng = 649.9036 Temp = 301.1453 -PotEng = -3972.4109 E_bond = 1.7822 E_angle = 0.8483 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.6467 -E_coul = 26995.3411 E_long = -31694.0293 Press = -195.1350 -Volume = 10796.9469 +---------------- Step 1200000 ----- CPU = 12980.8315 (sec) ---------------- +TotEng = -3282.3154 KinEng = 632.8612 Temp = 293.2484 +PotEng = -3915.1766 E_bond = 1.6078 E_angle = 0.3584 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.7446 +E_coul = 27014.3424 E_long = -31665.2298 Press = 533.0505 +Volume = 10973.3238 +---------------- Step 1205000 ----- CPU = 13032.9045 (sec) ---------------- +TotEng = -3306.5286 KinEng = 643.2095 Temp = 298.0435 +PotEng = -3949.7381 E_bond = 1.2983 E_angle = 2.2954 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.5044 +E_coul = 26942.0036 E_long = -31666.8398 Press = 493.9247 +Volume = 11018.9896 +---------------- Step 1210000 ----- CPU = 13085.2236 (sec) ---------------- +TotEng = -3333.8661 KinEng = 620.3756 Temp = 287.4629 +PotEng = -3954.2417 E_bond = 1.1055 E_angle = 0.9328 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.6836 +E_coul = 26957.3938 E_long = -31663.3574 Press = -135.3473 +Volume = 11200.3452 +---------------- Step 1215000 ----- CPU = 13137.8806 (sec) ---------------- +TotEng = -3255.1307 KinEng = 673.7292 Temp = 312.1854 +PotEng = -3928.8599 E_bond = 0.8951 E_angle = 4.2305 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.9800 +E_coul = 26961.0150 E_long = -31665.9806 Press = 392.2676 +Volume = 11212.3163 +---------------- Step 1220000 ----- CPU = 13186.3105 (sec) ---------------- +TotEng = -3363.2158 KinEng = 628.5324 Temp = 291.2425 +PotEng = -3991.7482 E_bond = 0.2864 E_angle = 3.3408 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.3295 +E_coul = 26887.4179 E_long = -31665.1227 Press = 420.3825 +Volume = 10990.2834 +---------------- Step 1225000 ----- CPU = 13241.6593 (sec) ---------------- +TotEng = -3284.7198 KinEng = 615.2086 Temp = 285.0687 +PotEng = -3899.9284 E_bond = 0.2824 E_angle = 3.0657 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.0760 +E_coul = 27024.2172 E_long = -31662.5697 Press = -168.3705 +Volume = 11277.6077 +---------------- Step 1230000 ----- CPU = 13298.1179 (sec) ---------------- +TotEng = -3377.4065 KinEng = 631.3073 Temp = 292.5283 +PotEng = -4008.7138 E_bond = 0.7773 E_angle = 3.7804 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 801.9339 +E_coul = 26852.4191 E_long = -31667.6245 Press = 528.8147 +Volume = 11006.6181 +---------------- Step 1235000 ----- CPU = 13354.0160 (sec) ---------------- +TotEng = -3240.4912 KinEng = 661.9464 Temp = 306.7255 +PotEng = -3902.4376 E_bond = 0.6654 E_angle = 3.4640 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 665.1333 +E_coul = 27091.5748 E_long = -31663.2751 Press = -1511.3497 +Volume = 11066.4057 +---------------- Step 1240000 ----- CPU = 13409.2632 (sec) ---------------- +TotEng = -3317.1426 KinEng = 640.5080 Temp = 296.7917 +PotEng = -3957.6507 E_bond = 0.2595 E_angle = 1.1692 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.4353 +E_coul = 27013.4968 E_long = -31663.0115 Press = -1377.1289 +Volume = 11253.3538 +---------------- Step 1245000 ----- CPU = 13464.3169 (sec) ---------------- +TotEng = -3326.6389 KinEng = 648.5490 Temp = 300.5176 +PotEng = -3975.1879 E_bond = 0.9462 E_angle = 1.9610 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.3753 +E_coul = 26939.4358 E_long = -31666.9061 Press = -189.9911 +Volume = 11075.7029 +---------------- Step 1250000 ----- CPU = 13519.8452 (sec) ---------------- +TotEng = -3262.0719 KinEng = 663.7946 Temp = 307.5819 +PotEng = -3925.8664 E_bond = 0.2325 E_angle = 3.1989 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.4505 +E_coul = 27016.7013 E_long = -31664.4496 Press = -555.6975 +Volume = 11242.6506 +---------------- Step 1255000 ----- CPU = 13575.1206 (sec) ---------------- +TotEng = -3254.8341 KinEng = 687.1924 Temp = 318.4237 +PotEng = -3942.0265 E_bond = 1.1254 E_angle = 0.9336 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.4972 +E_coul = 27022.9179 E_long = -31661.5005 Press = -741.1972 +Volume = 11064.8749 +---------------- Step 1260000 ----- CPU = 13630.2850 (sec) ---------------- +TotEng = -3302.3772 KinEng = 659.8737 Temp = 305.7651 +PotEng = -3962.2509 E_bond = 1.6607 E_angle = 2.0593 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.8762 +E_coul = 26909.6558 E_long = -31665.5029 Press = 827.5292 +Volume = 10776.2918 +---------------- Step 1265000 ----- CPU = 13687.1222 (sec) ---------------- +TotEng = -3230.7398 KinEng = 658.5268 Temp = 305.1410 +PotEng = -3889.2666 E_bond = 0.1796 E_angle = 2.4077 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.0981 +E_coul = 27039.7428 E_long = -31661.6948 Press = 345.7429 +Volume = 10966.3244 +---------------- Step 1270000 ----- CPU = 13742.6632 (sec) ---------------- +TotEng = -3320.7196 KinEng = 632.8561 Temp = 293.2460 +PotEng = -3953.5757 E_bond = 0.3570 E_angle = 2.8327 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.2737 +E_coul = 26969.8530 E_long = -31662.8921 Press = -268.6986 +Volume = 11048.3759 +---------------- Step 1275000 ----- CPU = 13799.6745 (sec) ---------------- +TotEng = -3343.7288 KinEng = 666.0714 Temp = 308.6370 +PotEng = -4009.8003 E_bond = 0.8746 E_angle = 1.8291 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.3609 +E_coul = 26886.4301 E_long = -31665.2949 Press = 43.7491 +Volume = 10905.6884 +---------------- Step 1280000 ----- CPU = 13855.8494 (sec) ---------------- +TotEng = -3318.9914 KinEng = 682.3685 Temp = 316.1885 +PotEng = -4001.3600 E_bond = 1.4632 E_angle = 1.0074 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.9092 +E_coul = 26890.0950 E_long = -31664.8348 Press = 487.3443 +Volume = 10880.5059 +---------------- Step 1285000 ----- CPU = 13911.1355 (sec) ---------------- +TotEng = -3350.7267 KinEng = 622.1146 Temp = 288.2687 +PotEng = -3972.8413 E_bond = 0.5713 E_angle = 2.2137 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.7749 +E_coul = 26953.2952 E_long = -31662.6963 Press = -572.1852 +Volume = 11015.5118 +---------------- Step 1290000 ----- CPU = 13966.2914 (sec) ---------------- +TotEng = -3322.2728 KinEng = 617.1894 Temp = 285.9866 +PotEng = -3939.4622 E_bond = 0.6931 E_angle = 2.4818 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.4493 +E_coul = 26947.6534 E_long = -31664.7398 Press = 649.1396 +Volume = 10967.8942 +---------------- Step 1295000 ----- CPU = 14022.5483 (sec) ---------------- +TotEng = -3303.3403 KinEng = 648.3036 Temp = 300.4039 +PotEng = -3951.6439 E_bond = 1.1892 E_angle = 2.8779 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.7265 +E_coul = 26977.6704 E_long = -31666.1078 Press = -154.1517 +Volume = 11140.9589 adapt lambda = 0.35 q1 = -0.084 q2 = 0.021 ----------------- Step 1300000 ----- CPU = 7069.4342 (sec) ---------------- -TotEng = -3274.9630 KinEng = 621.2636 Temp = 287.8744 -PotEng = -3896.2266 E_bond = 1.5342 E_angle = 1.2535 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.6945 -E_coul = 27029.2485 E_long = -31695.9573 Press = 1227.7737 -Volume = 10799.7557 ----------------- Step 1305000 ----- CPU = 7095.0565 (sec) ---------------- -TotEng = -3268.4980 KinEng = 672.2952 Temp = 311.5209 -PotEng = -3940.7932 E_bond = 1.4408 E_angle = 0.5905 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.3806 -E_coul = 27015.8279 E_long = -31694.0330 Press = -178.5521 -Volume = 10960.2594 ----------------- Step 1310000 ----- CPU = 7120.4278 (sec) ---------------- -TotEng = -3328.2740 KinEng = 619.5751 Temp = 287.0920 -PotEng = -3947.8491 E_bond = 0.9542 E_angle = 0.8871 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 833.9312 -E_coul = 26910.4210 E_long = -31694.0425 Press = 1326.5599 -Volume = 11177.1719 ----------------- Step 1315000 ----- CPU = 7146.3194 (sec) ---------------- -TotEng = -3247.7815 KinEng = 667.8363 Temp = 309.4547 -PotEng = -3915.6177 E_bond = 1.8061 E_angle = 1.4636 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.0878 -E_coul = 27036.6809 E_long = -31690.6561 Press = 117.3163 -Volume = 11093.4622 ----------------- Step 1320000 ----- CPU = 7171.5547 (sec) ---------------- -TotEng = -3304.6089 KinEng = 649.6170 Temp = 301.0125 -PotEng = -3954.2258 E_bond = 0.7435 E_angle = 1.5309 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.6273 -E_coul = 26987.4053 E_long = -31693.5328 Press = 457.7895 -Volume = 10825.4905 ----------------- Step 1325000 ----- CPU = 7199.1313 (sec) ---------------- -TotEng = -3270.5683 KinEng = 668.3207 Temp = 309.6792 -PotEng = -3938.8890 E_bond = 1.1369 E_angle = 1.0195 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.7326 -E_coul = 26975.2692 E_long = -31695.0474 Press = 334.1459 -Volume = 11107.9763 ----------------- Step 1330000 ----- CPU = 7225.8619 (sec) ---------------- -TotEng = -3310.4611 KinEng = 669.0881 Temp = 310.0348 -PotEng = -3979.5491 E_bond = 1.9371 E_angle = 0.7656 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 806.9832 -E_coul = 26906.9857 E_long = -31696.2208 Press = 1098.5915 -Volume = 10844.1859 ----------------- Step 1335000 ----- CPU = 7253.9041 (sec) ---------------- -TotEng = -3312.9310 KinEng = 656.9158 Temp = 304.3945 -PotEng = -3969.8468 E_bond = 1.5136 E_angle = 1.4045 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.2314 -E_coul = 26971.8749 E_long = -31695.8712 Press = -19.2273 -Volume = 10911.7585 ----------------- Step 1340000 ----- CPU = 7281.2292 (sec) ---------------- -TotEng = -3203.9697 KinEng = 691.9806 Temp = 320.6425 -PotEng = -3895.9503 E_bond = 0.6994 E_angle = 1.0775 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.0551 -E_coul = 27092.5336 E_long = -31695.3160 Press = 8.2418 -Volume = 10911.4785 ----------------- Step 1345000 ----- CPU = 7308.7419 (sec) ---------------- -TotEng = -3318.6890 KinEng = 643.2757 Temp = 298.0741 -PotEng = -3961.9647 E_bond = 1.0929 E_angle = 1.7694 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.6037 -E_coul = 27025.9322 E_long = -31693.3628 Press = -767.5962 -Volume = 10922.8497 ----------------- Step 1350000 ----- CPU = 7336.0204 (sec) ---------------- -TotEng = -3319.1686 KinEng = 641.5486 Temp = 297.2738 -PotEng = -3960.7172 E_bond = 1.9280 E_angle = 0.5485 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.7153 -E_coul = 26937.5557 E_long = -31692.4646 Press = 534.8949 -Volume = 11249.9261 ----------------- Step 1355000 ----- CPU = 7363.3713 (sec) ---------------- -TotEng = -3326.8623 KinEng = 643.9839 Temp = 298.4023 -PotEng = -3970.8462 E_bond = 0.9183 E_angle = 1.2364 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.7897 -E_coul = 26934.1639 E_long = -31694.9545 Press = 1295.7170 -Volume = 10685.6504 ----------------- Step 1360000 ----- CPU = 7390.2555 (sec) ---------------- -TotEng = -3253.7441 KinEng = 661.7183 Temp = 306.6199 -PotEng = -3915.4624 E_bond = 0.4821 E_angle = 2.7372 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.5525 -E_coul = 27070.8839 E_long = -31694.1181 Press = -253.2631 -Volume = 10829.6387 ----------------- Step 1365000 ----- CPU = 7417.4512 (sec) ---------------- -TotEng = -3352.1309 KinEng = 631.8040 Temp = 292.7585 -PotEng = -3983.9348 E_bond = 0.6810 E_angle = 0.7494 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.1812 -E_coul = 26982.7851 E_long = -31692.3315 Press = -406.1924 -Volume = 10782.7350 ----------------- Step 1370000 ----- CPU = 7445.1208 (sec) ---------------- -TotEng = -3348.7437 KinEng = 637.0426 Temp = 295.1859 -PotEng = -3985.7863 E_bond = 1.8737 E_angle = 0.8366 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.9252 -E_coul = 26948.4174 E_long = -31693.8393 Press = -166.6027 -Volume = 11054.0288 ----------------- Step 1375000 ----- CPU = 7472.6061 (sec) ---------------- -TotEng = -3263.4059 KinEng = 678.7617 Temp = 314.5172 -PotEng = -3942.1676 E_bond = 0.2911 E_angle = 1.8886 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.7966 -E_coul = 26999.9353 E_long = -31693.0792 Press = 124.3903 -Volume = 11087.9299 ----------------- Step 1380000 ----- CPU = 7499.4668 (sec) ---------------- -TotEng = -3283.5066 KinEng = 657.7417 Temp = 304.7772 -PotEng = -3941.2484 E_bond = 0.9340 E_angle = 0.6743 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.5632 -E_coul = 26997.2635 E_long = -31695.6834 Press = -96.5252 -Volume = 11157.4291 ----------------- Step 1385000 ----- CPU = 7526.8484 (sec) ---------------- -TotEng = -3266.3039 KinEng = 659.4103 Temp = 305.5504 -PotEng = -3925.7142 E_bond = 1.5770 E_angle = 0.4993 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.2188 -E_coul = 27038.6245 E_long = -31691.6339 Press = -474.3327 -Volume = 11145.4038 ----------------- Step 1390000 ----- CPU = 7555.0972 (sec) ---------------- -TotEng = -3305.0745 KinEng = 682.1547 Temp = 316.0895 -PotEng = -3987.2292 E_bond = 1.1771 E_angle = 2.5019 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.2406 -E_coul = 26918.7893 E_long = -31691.9382 Press = 329.1179 -Volume = 11052.6588 ----------------- Step 1395000 ----- CPU = 7582.2081 (sec) ---------------- -TotEng = -3344.0018 KinEng = 631.3999 Temp = 292.5713 -PotEng = -3975.4018 E_bond = 1.5276 E_angle = 1.8097 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.9535 -E_coul = 26969.1757 E_long = -31693.8683 Press = -171.8782 -Volume = 10997.6565 +---------------- Step 1300000 ----- CPU = 14073.6342 (sec) ---------------- +TotEng = -3304.7431 KinEng = 653.2293 Temp = 302.6863 +PotEng = -3957.9723 E_bond = 1.9573 E_angle = 1.4162 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.6845 +E_coul = 26922.4726 E_long = -31667.5029 Press = 584.9789 +Volume = 11012.7361 +---------------- Step 1305000 ----- CPU = 14103.0443 (sec) ---------------- +TotEng = -3215.2628 KinEng = 708.5469 Temp = 328.3188 +PotEng = -3923.8097 E_bond = 0.2392 E_angle = 1.8342 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.3093 +E_coul = 26982.3941 E_long = -31660.5866 Press = 356.6993 +Volume = 11029.9840 +---------------- Step 1310000 ----- CPU = 14133.2183 (sec) ---------------- +TotEng = -3304.8145 KinEng = 679.5105 Temp = 314.8642 +PotEng = -3984.3250 E_bond = 0.6060 E_angle = 3.0563 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.8096 +E_coul = 26967.8033 E_long = -31663.6002 Press = -828.5184 +Volume = 10993.9070 +---------------- Step 1315000 ----- CPU = 14166.0648 (sec) ---------------- +TotEng = -3317.9241 KinEng = 638.8056 Temp = 296.0028 +PotEng = -3956.7297 E_bond = 0.7064 E_angle = 1.3730 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.3368 +E_coul = 26983.3754 E_long = -31664.5214 Press = -204.5837 +Volume = 10777.9546 +---------------- Step 1320000 ----- CPU = 14210.0305 (sec) ---------------- +TotEng = -3287.8579 KinEng = 625.2488 Temp = 289.7210 +PotEng = -3913.1067 E_bond = 0.4570 E_angle = 3.3286 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.9157 +E_coul = 27024.4440 E_long = -31661.2521 Press = 79.4368 +Volume = 10885.6092 +---------------- Step 1325000 ----- CPU = 14241.3161 (sec) ---------------- +TotEng = -3262.2594 KinEng = 656.3227 Temp = 304.1197 +PotEng = -3918.5821 E_bond = 1.5524 E_angle = 0.7340 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.6921 +E_coul = 26975.3296 E_long = -31662.8902 Press = 1107.8443 +Volume = 11062.6125 +---------------- Step 1330000 ----- CPU = 14272.7828 (sec) ---------------- +TotEng = -3306.2048 KinEng = 641.9771 Temp = 297.4724 +PotEng = -3948.1818 E_bond = 1.3463 E_angle = 1.8422 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 672.5304 +E_coul = 27040.2110 E_long = -31664.1117 Press = -1489.7134 +Volume = 11033.1843 +---------------- Step 1335000 ----- CPU = 14312.3493 (sec) ---------------- +TotEng = -3272.2536 KinEng = 642.7182 Temp = 297.8158 +PotEng = -3914.9717 E_bond = 1.3329 E_angle = 0.7172 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.9784 +E_coul = 26980.5711 E_long = -31662.5714 Press = 588.6926 +Volume = 10977.1415 +---------------- Step 1340000 ----- CPU = 14358.2451 (sec) ---------------- +TotEng = -3270.7375 KinEng = 672.2225 Temp = 311.4872 +PotEng = -3942.9600 E_bond = 0.5292 E_angle = 1.7452 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.3156 +E_coul = 26989.3369 E_long = -31665.8870 Press = 95.9687 +Volume = 10779.3919 +---------------- Step 1345000 ----- CPU = 14406.9741 (sec) ---------------- +TotEng = -3250.9746 KinEng = 683.4955 Temp = 316.7107 +PotEng = -3934.4701 E_bond = 0.3029 E_angle = 2.0141 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 652.1855 +E_coul = 27072.3781 E_long = -31661.3507 Press = -1191.4691 +Volume = 10779.9897 +---------------- Step 1350000 ----- CPU = 14457.7631 (sec) ---------------- +TotEng = -3342.6557 KinEng = 627.2900 Temp = 290.6668 +PotEng = -3969.9457 E_bond = 0.5707 E_angle = 2.1130 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.0934 +E_coul = 26934.8103 E_long = -31661.5331 Press = -401.3256 +Volume = 11232.0522 +---------------- Step 1355000 ----- CPU = 14514.2210 (sec) ---------------- +TotEng = -3252.5314 KinEng = 638.5621 Temp = 295.8900 +PotEng = -3891.0935 E_bond = 1.1444 E_angle = 1.3323 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.7202 +E_coul = 27026.1642 E_long = -31663.4546 Press = 906.2109 +Volume = 10858.7267 +---------------- Step 1360000 ----- CPU = 14570.7195 (sec) ---------------- +TotEng = -3312.1354 KinEng = 624.8092 Temp = 289.5173 +PotEng = -3936.9446 E_bond = 0.6526 E_angle = 1.6946 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.5173 +E_coul = 26993.7917 E_long = -31663.6007 Press = -276.7405 +Volume = 11068.2413 +---------------- Step 1365000 ----- CPU = 14626.6705 (sec) ---------------- +TotEng = -3248.3527 KinEng = 647.2495 Temp = 299.9154 +PotEng = -3895.6022 E_bond = 0.8288 E_angle = 1.4290 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.4068 +E_coul = 27016.3461 E_long = -31663.6129 Press = 530.7825 +Volume = 10973.8717 +---------------- Step 1370000 ----- CPU = 14682.3835 (sec) ---------------- +TotEng = -3279.4683 KinEng = 665.7526 Temp = 308.4892 +PotEng = -3945.2209 E_bond = 0.5811 E_angle = 0.6453 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 822.2216 +E_coul = 26898.3529 E_long = -31667.0217 Press = 1550.8931 +Volume = 11087.1233 +---------------- Step 1375000 ----- CPU = 14737.5218 (sec) ---------------- +TotEng = -3293.1160 KinEng = 646.7970 Temp = 299.7058 +PotEng = -3939.9130 E_bond = 0.4985 E_angle = 2.0796 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.0052 +E_coul = 27017.0012 E_long = -31666.4976 Press = -840.8083 +Volume = 10964.5867 +---------------- Step 1380000 ----- CPU = 14792.5090 (sec) ---------------- +TotEng = -3309.3232 KinEng = 640.3064 Temp = 296.6982 +PotEng = -3949.6296 E_bond = 0.4432 E_angle = 1.4120 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.6064 +E_coul = 26980.6871 E_long = -31666.7783 Press = -218.7087 +Volume = 11004.7381 +---------------- Step 1385000 ----- CPU = 14847.7548 (sec) ---------------- +TotEng = -3329.2099 KinEng = 645.6234 Temp = 299.1620 +PotEng = -3974.8333 E_bond = 1.0062 E_angle = 1.2727 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.4204 +E_coul = 26976.9310 E_long = -31662.4636 Press = -787.5025 +Volume = 10895.1907 +---------------- Step 1390000 ----- CPU = 14903.2887 (sec) ---------------- +TotEng = -3295.5645 KinEng = 647.9406 Temp = 300.2357 +PotEng = -3943.5051 E_bond = 0.4534 E_angle = 2.1909 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.3393 +E_coul = 26967.2295 E_long = -31662.7182 Press = 169.6535 +Volume = 11004.2749 +---------------- Step 1395000 ----- CPU = 14959.4472 (sec) ---------------- +TotEng = -3229.9399 KinEng = 665.6313 Temp = 308.4330 +PotEng = -3895.5713 E_bond = 0.8628 E_angle = 2.2199 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 651.1647 +E_coul = 27112.8921 E_long = -31662.7108 Press = -1631.2748 +Volume = 11171.1394 adapt lambda = 0.3 q1 = -0.072 q2 = 0.018 ----------------- Step 1400000 ----- CPU = 7609.1362 (sec) ---------------- -TotEng = -3285.5450 KinEng = 648.2703 Temp = 300.3885 -PotEng = -3933.8153 E_bond = 1.7913 E_angle = 1.0400 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.1581 -E_coul = 27059.7082 E_long = -31693.5129 Press = -1012.2235 -Volume = 11136.3065 ----------------- Step 1405000 ----- CPU = 7635.1799 (sec) ---------------- -TotEng = -3349.3191 KinEng = 627.7956 Temp = 290.9011 -PotEng = -3977.1148 E_bond = 1.8339 E_angle = 1.0385 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.5984 -E_coul = 26979.1248 E_long = -31695.7104 Press = -483.6955 -Volume = 10987.4492 ----------------- Step 1410000 ----- CPU = 7660.9112 (sec) ---------------- -TotEng = -3311.6797 KinEng = 645.0790 Temp = 298.9097 -PotEng = -3956.7587 E_bond = 1.4761 E_angle = 0.9880 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.7525 -E_coul = 26959.7401 E_long = -31692.7154 Press = 1003.2311 -Volume = 10661.4471 ----------------- Step 1415000 ----- CPU = 7686.9275 (sec) ---------------- -TotEng = -3271.1534 KinEng = 667.5977 Temp = 309.3442 -PotEng = -3938.7511 E_bond = 0.3691 E_angle = 0.4920 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.6789 -E_coul = 26966.8912 E_long = -31691.1823 Press = 946.9302 -Volume = 10977.5509 ----------------- Step 1420000 ----- CPU = 7712.3087 (sec) ---------------- -TotEng = -3340.9367 KinEng = 646.1181 Temp = 299.3912 -PotEng = -3987.0548 E_bond = 1.2612 E_angle = 1.4588 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 820.8760 -E_coul = 26884.3948 E_long = -31695.0456 Press = 1492.1162 -Volume = 10796.0263 ----------------- Step 1425000 ----- CPU = 7739.6253 (sec) ---------------- -TotEng = -3322.8355 KinEng = 677.1751 Temp = 313.7821 -PotEng = -4000.0105 E_bond = 1.3728 E_angle = 1.5880 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 806.6057 -E_coul = 26886.2696 E_long = -31695.8467 Press = 539.0971 -Volume = 11158.3902 ----------------- Step 1430000 ----- CPU = 7766.4863 (sec) ---------------- -TotEng = -3285.0002 KinEng = 684.4486 Temp = 317.1524 -PotEng = -3969.4487 E_bond = 0.2693 E_angle = 0.8036 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.5333 -E_coul = 26977.3801 E_long = -31696.4350 Press = -55.4991 -Volume = 10958.3502 ----------------- Step 1435000 ----- CPU = 7793.6904 (sec) ---------------- -TotEng = -3286.9030 KinEng = 676.2000 Temp = 313.3303 -PotEng = -3963.1031 E_bond = 0.3624 E_angle = 0.3994 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 802.4827 -E_coul = 26925.5061 E_long = -31691.8536 Press = 1522.9143 -Volume = 10790.3346 ----------------- Step 1440000 ----- CPU = 7820.9068 (sec) ---------------- -TotEng = -3331.6040 KinEng = 654.0133 Temp = 303.0496 -PotEng = -3985.6173 E_bond = 0.8120 E_angle = 2.2838 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.6788 -E_coul = 26936.8622 E_long = -31695.2541 Press = 244.2123 -Volume = 10949.5152 ----------------- Step 1445000 ----- CPU = 7848.6596 (sec) ---------------- -TotEng = -3297.9548 KinEng = 665.2912 Temp = 308.2754 -PotEng = -3963.2460 E_bond = 1.1938 E_angle = 1.0882 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.3868 -E_coul = 26983.6187 E_long = -31694.5336 Press = -90.5233 -Volume = 11065.7085 ----------------- Step 1450000 ----- CPU = 7876.1396 (sec) ---------------- -TotEng = -3323.8666 KinEng = 619.1597 Temp = 286.8995 -PotEng = -3943.0263 E_bond = 0.7421 E_angle = 2.2701 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.8099 -E_coul = 26959.7479 E_long = -31696.5962 Press = 1401.6708 -Volume = 10643.0607 ----------------- Step 1455000 ----- CPU = 7903.5179 (sec) ---------------- -TotEng = -3306.9225 KinEng = 629.0447 Temp = 291.4799 -PotEng = -3935.9673 E_bond = 2.8365 E_angle = 0.9752 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.6356 -E_coul = 27044.0856 E_long = -31694.5001 Press = -830.5730 -Volume = 11270.2852 ----------------- Step 1460000 ----- CPU = 7930.9711 (sec) ---------------- -TotEng = -3322.4348 KinEng = 612.5377 Temp = 283.8311 -PotEng = -3934.9726 E_bond = 0.7906 E_angle = 2.5112 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.9638 -E_coul = 27044.9342 E_long = -31695.1723 Press = -927.7733 -Volume = 11084.2787 ----------------- Step 1465000 ----- CPU = 7958.1856 (sec) ---------------- -TotEng = -3348.0064 KinEng = 655.2591 Temp = 303.6269 -PotEng = -4003.2655 E_bond = 0.1371 E_angle = 0.5581 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.3819 -E_coul = 26960.7050 E_long = -31695.0476 Press = -1042.8363 -Volume = 11174.0508 ----------------- Step 1470000 ----- CPU = 7985.1550 (sec) ---------------- -TotEng = -3328.0812 KinEng = 661.6457 Temp = 306.5862 -PotEng = -3989.7269 E_bond = 0.6171 E_angle = 1.4051 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 832.8967 -E_coul = 26871.4912 E_long = -31696.1370 Press = 1676.8322 -Volume = 10855.8109 ----------------- Step 1475000 ----- CPU = 8013.1658 (sec) ---------------- -TotEng = -3363.7013 KinEng = 639.9173 Temp = 296.5179 -PotEng = -4003.6186 E_bond = 1.2076 E_angle = 0.5484 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.9632 -E_coul = 26950.9431 E_long = -31695.2809 Press = -603.7291 -Volume = 10926.0037 ----------------- Step 1480000 ----- CPU = 8040.2825 (sec) ---------------- -TotEng = -3349.2264 KinEng = 628.0270 Temp = 291.0084 -PotEng = -3977.2535 E_bond = 1.1924 E_angle = 0.9478 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 819.5648 -E_coul = 26895.3842 E_long = -31694.3427 Press = 1638.9668 -Volume = 10794.3286 ----------------- Step 1485000 ----- CPU = 8067.3442 (sec) ---------------- -TotEng = -3335.7594 KinEng = 618.3992 Temp = 286.5471 -PotEng = -3954.1585 E_bond = 1.2735 E_angle = 1.6961 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.5858 -E_coul = 26951.3481 E_long = -31692.0620 Press = 439.2087 -Volume = 11156.0859 ----------------- Step 1490000 ----- CPU = 8094.3996 (sec) ---------------- -TotEng = -3332.0572 KinEng = 637.4438 Temp = 295.3718 -PotEng = -3969.5010 E_bond = 2.2634 E_angle = 1.9530 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.6903 -E_coul = 26994.8033 E_long = -31696.2110 Press = -380.1469 -Volume = 10872.4872 ----------------- Step 1495000 ----- CPU = 8122.1505 (sec) ---------------- -TotEng = -3262.9741 KinEng = 655.6830 Temp = 303.8233 -PotEng = -3918.6571 E_bond = 0.1459 E_angle = 1.3941 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.6193 -E_coul = 27068.3139 E_long = -31695.1303 Press = 33.0993 -Volume = 10708.9018 +---------------- Step 1400000 ----- CPU = 15015.4331 (sec) ---------------- +TotEng = -3317.3131 KinEng = 653.5855 Temp = 302.8513 +PotEng = -3970.8985 E_bond = 0.6703 E_angle = 1.6504 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 680.9000 +E_coul = 27012.5121 E_long = -31666.6314 Press = -1586.1033 +Volume = 11085.9008 +---------------- Step 1405000 ----- CPU = 15066.4883 (sec) ---------------- +TotEng = -3285.6087 KinEng = 656.0380 Temp = 303.9878 +PotEng = -3941.6467 E_bond = 1.0710 E_angle = 1.2033 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.2889 +E_coul = 26952.5779 E_long = -31659.7879 Press = 921.2034 +Volume = 10907.8057 +---------------- Step 1410000 ----- CPU = 15117.8204 (sec) ---------------- +TotEng = -3311.5868 KinEng = 646.5915 Temp = 299.6106 +PotEng = -3958.1783 E_bond = 0.4270 E_angle = 1.3528 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.0031 +E_coul = 26960.2515 E_long = -31664.2126 Press = -114.6279 +Volume = 10984.8573 +---------------- Step 1415000 ----- CPU = 15169.3271 (sec) ---------------- +TotEng = -3287.6729 KinEng = 661.2554 Temp = 306.4054 +PotEng = -3948.9283 E_bond = 0.3750 E_angle = 0.7617 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.7049 +E_coul = 26993.5426 E_long = -31664.3125 Press = -243.6579 +Volume = 10848.9629 +---------------- Step 1420000 ----- CPU = 15220.6801 (sec) ---------------- +TotEng = -3312.5478 KinEng = 633.6262 Temp = 293.6028 +PotEng = -3946.1739 E_bond = 0.7362 E_angle = 2.7047 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.1566 +E_coul = 26971.3279 E_long = -31665.0993 Press = -153.9362 +Volume = 10936.5655 +---------------- Step 1425000 ----- CPU = 15274.9601 (sec) ---------------- +TotEng = -3336.6765 KinEng = 643.9903 Temp = 298.4053 +PotEng = -3980.6668 E_bond = 1.5293 E_angle = 1.0037 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.3703 +E_coul = 26908.3699 E_long = -31663.9400 Press = 777.5531 +Volume = 10824.0073 +---------------- Step 1430000 ----- CPU = 15330.5742 (sec) ---------------- +TotEng = -3347.0012 KinEng = 651.0303 Temp = 301.6674 +PotEng = -3998.0315 E_bond = 0.8112 E_angle = 2.0469 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.2598 +E_coul = 26877.3297 E_long = -31661.4790 Press = 896.3605 +Volume = 10669.5750 +---------------- Step 1435000 ----- CPU = 15385.7565 (sec) ---------------- +TotEng = -3301.0418 KinEng = 665.2810 Temp = 308.2707 +PotEng = -3966.3228 E_bond = 0.7997 E_angle = 1.1901 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.6593 +E_coul = 26941.5078 E_long = -31664.4796 Press = 622.0591 +Volume = 10678.9121 +---------------- Step 1440000 ----- CPU = 15443.7456 (sec) ---------------- +TotEng = -3285.6461 KinEng = 662.8423 Temp = 307.1407 +PotEng = -3948.4884 E_bond = 0.7053 E_angle = 1.3588 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.7767 +E_coul = 26987.3150 E_long = -31660.6442 Press = -414.2411 +Volume = 10859.1096 +---------------- Step 1445000 ----- CPU = 15499.8929 (sec) ---------------- +TotEng = -3276.0111 KinEng = 654.7420 Temp = 303.3873 +PotEng = -3930.7531 E_bond = 0.7192 E_angle = 0.8099 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.9816 +E_coul = 27014.1894 E_long = -31665.4532 Press = -778.0223 +Volume = 11110.1398 +---------------- Step 1450000 ----- CPU = 15554.8824 (sec) ---------------- +TotEng = -3299.0017 KinEng = 641.4360 Temp = 297.2217 +PotEng = -3940.4377 E_bond = 0.7937 E_angle = 1.9428 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.0318 +E_coul = 26995.3944 E_long = -31664.6005 Press = -313.9034 +Volume = 10989.5636 +---------------- Step 1455000 ----- CPU = 15602.9061 (sec) ---------------- +TotEng = -3262.1136 KinEng = 669.1343 Temp = 310.0562 +PotEng = -3931.2479 E_bond = 0.8779 E_angle = 1.2231 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.9859 +E_coul = 26964.3157 E_long = -31662.6506 Press = 535.0083 +Volume = 10923.5873 +---------------- Step 1460000 ----- CPU = 15651.0077 (sec) ---------------- +TotEng = -3266.1447 KinEng = 661.6920 Temp = 306.6077 +PotEng = -3927.8367 E_bond = 0.8377 E_angle = 2.6058 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.4326 +E_coul = 26990.2660 E_long = -31665.9787 Press = 368.6099 +Volume = 10917.9315 +---------------- Step 1465000 ----- CPU = 15700.3491 (sec) ---------------- +TotEng = -3228.5045 KinEng = 656.5113 Temp = 304.2071 +PotEng = -3885.0158 E_bond = 0.4182 E_angle = 1.6114 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 681.7164 +E_coul = 27096.4056 E_long = -31665.1673 Press = -891.5643 +Volume = 11120.2274 +---------------- Step 1470000 ----- CPU = 15756.2018 (sec) ---------------- +TotEng = -3261.2212 KinEng = 657.6479 Temp = 304.7337 +PotEng = -3918.8691 E_bond = 0.2877 E_angle = 0.9805 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.9073 +E_coul = 26989.9444 E_long = -31664.9890 Press = 1072.0049 +Volume = 10794.2638 +---------------- Step 1475000 ----- CPU = 15810.5372 (sec) ---------------- +TotEng = -3325.3372 KinEng = 617.1963 Temp = 285.9897 +PotEng = -3942.5335 E_bond = 0.6371 E_angle = 2.2294 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.2281 +E_coul = 26962.9902 E_long = -31661.6183 Press = 126.1189 +Volume = 10996.7278 +---------------- Step 1480000 ----- CPU = 15866.6037 (sec) ---------------- +TotEng = -3319.7681 KinEng = 626.1140 Temp = 290.1219 +PotEng = -3945.8821 E_bond = 1.1567 E_angle = 0.4945 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.0965 +E_coul = 26933.8011 E_long = -31665.4309 Press = 798.6435 +Volume = 10888.5567 +---------------- Step 1485000 ----- CPU = 15919.9725 (sec) ---------------- +TotEng = -3355.4047 KinEng = 627.9774 Temp = 290.9854 +PotEng = -3983.3821 E_bond = 0.7517 E_angle = 1.6449 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.4901 +E_coul = 26914.7294 E_long = -31658.9982 Press = -239.0272 +Volume = 11027.9748 +---------------- Step 1490000 ----- CPU = 15976.5688 (sec) ---------------- +TotEng = -3274.1863 KinEng = 623.0182 Temp = 288.6874 +PotEng = -3897.2046 E_bond = 0.1468 E_angle = 2.7576 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 675.8871 +E_coul = 27087.5344 E_long = -31663.5305 Press = -1017.4990 +Volume = 11138.1135 +---------------- Step 1495000 ----- CPU = 16032.6429 (sec) ---------------- +TotEng = -3312.7530 KinEng = 675.2314 Temp = 312.8814 +PotEng = -3987.9844 E_bond = 1.1495 E_angle = 2.0288 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.6253 +E_coul = 26914.3578 E_long = -31662.1458 Press = -114.7534 +Volume = 11132.3161 adapt lambda = 0.25 q1 = -0.06 q2 = 0.015 ----------------- Step 1500000 ----- CPU = 8150.3310 (sec) ---------------- -TotEng = -3325.4073 KinEng = 630.4749 Temp = 292.1426 -PotEng = -3955.8821 E_bond = 0.5413 E_angle = 1.4966 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.6882 -E_coul = 27030.1949 E_long = -31692.8031 Press = -849.6389 -Volume = 10879.8517 ----------------- Step 1505000 ----- CPU = 8175.6880 (sec) ---------------- -TotEng = -3277.4714 KinEng = 654.5937 Temp = 303.3186 -PotEng = -3932.0651 E_bond = 1.2305 E_angle = 2.1146 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.0427 -E_coul = 27022.8086 E_long = -31693.2615 Press = 206.8458 -Volume = 10902.4895 ----------------- Step 1510000 ----- CPU = 8201.5251 (sec) ---------------- -TotEng = -3278.1861 KinEng = 665.3774 Temp = 308.3154 -PotEng = -3943.5635 E_bond = 0.9944 E_angle = 1.4733 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.3321 -E_coul = 26999.1833 E_long = -31692.5466 Press = 53.9746 -Volume = 10828.6133 ----------------- Step 1515000 ----- CPU = 8227.4348 (sec) ---------------- -TotEng = -3333.2820 KinEng = 659.7864 Temp = 305.7247 -PotEng = -3993.0684 E_bond = 0.5963 E_angle = 1.6998 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.9952 -E_coul = 26952.8461 E_long = -31695.2059 Press = -78.1426 -Volume = 10738.4422 ----------------- Step 1520000 ----- CPU = 8252.9661 (sec) ---------------- -TotEng = -3356.3053 KinEng = 657.5225 Temp = 304.6757 -PotEng = -4013.8278 E_bond = 0.6866 E_angle = 1.5111 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 806.6470 -E_coul = 26871.5268 E_long = -31694.1994 Press = 783.8902 -Volume = 10993.6730 ----------------- Step 1525000 ----- CPU = 8280.3658 (sec) ---------------- -TotEng = -3287.6951 KinEng = 660.1651 Temp = 305.9002 -PotEng = -3947.8602 E_bond = 0.7354 E_angle = 0.7142 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 684.2280 -E_coul = 27062.7218 E_long = -31696.2596 Press = -1107.6557 -Volume = 10943.7564 ----------------- Step 1530000 ----- CPU = 8307.8286 (sec) ---------------- -TotEng = -3256.0973 KinEng = 653.1340 Temp = 302.6422 -PotEng = -3909.2313 E_bond = 0.6984 E_angle = 2.0919 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.7701 -E_coul = 26981.1946 E_long = -31688.9863 Press = 1313.1927 -Volume = 10947.4266 ----------------- Step 1535000 ----- CPU = 8334.9914 (sec) ---------------- -TotEng = -3344.8902 KinEng = 655.0063 Temp = 303.5097 -PotEng = -3999.8965 E_bond = 1.7332 E_angle = 2.3257 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.8141 -E_coul = 26948.8069 E_long = -31693.5765 Press = -806.7972 -Volume = 11188.8809 ----------------- Step 1540000 ----- CPU = 8362.6183 (sec) ---------------- -TotEng = -3275.9071 KinEng = 652.1651 Temp = 302.1932 -PotEng = -3928.0722 E_bond = 0.1318 E_angle = 1.0173 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.5136 -E_coul = 27013.7053 E_long = -31695.4402 Press = -43.4400 -Volume = 11246.3278 ----------------- Step 1545000 ----- CPU = 8389.9742 (sec) ---------------- -TotEng = -3354.8450 KinEng = 665.4867 Temp = 308.3660 -PotEng = -4020.3316 E_bond = 1.5260 E_angle = 1.9060 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.6319 -E_coul = 26910.3209 E_long = -31696.7164 Press = 152.6087 -Volume = 10786.4722 ----------------- Step 1550000 ----- CPU = 8417.2320 (sec) ---------------- -TotEng = -3320.3627 KinEng = 634.5305 Temp = 294.0219 -PotEng = -3954.8932 E_bond = 0.7235 E_angle = 1.1898 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.6052 -E_coul = 26996.8638 E_long = -31692.2755 Press = -505.9203 -Volume = 11083.7917 ----------------- Step 1555000 ----- CPU = 8444.9389 (sec) ---------------- -TotEng = -3339.8810 KinEng = 648.1677 Temp = 300.3409 -PotEng = -3988.0487 E_bond = 0.6038 E_angle = 1.9649 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 807.0996 -E_coul = 26899.3137 E_long = -31697.0308 Press = 776.1330 -Volume = 10976.4005 ----------------- Step 1560000 ----- CPU = 8472.3354 (sec) ---------------- -TotEng = -3321.7657 KinEng = 647.7661 Temp = 300.1548 -PotEng = -3969.5318 E_bond = 1.3673 E_angle = 0.7203 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.2523 -E_coul = 26942.4503 E_long = -31694.3220 Press = 327.3877 -Volume = 10916.5363 ----------------- Step 1565000 ----- CPU = 8500.4710 (sec) ---------------- -TotEng = -3277.9640 KinEng = 657.6301 Temp = 304.7255 -PotEng = -3935.5940 E_bond = 1.0431 E_angle = 1.1382 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.9414 -E_coul = 27067.5406 E_long = -31695.2573 Press = -586.5674 -Volume = 10855.5984 ----------------- Step 1570000 ----- CPU = 8528.4703 (sec) ---------------- -TotEng = -3289.4433 KinEng = 661.8997 Temp = 306.7039 -PotEng = -3951.3430 E_bond = 1.2116 E_angle = 0.8559 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.6083 -E_coul = 27033.6330 E_long = -31694.6517 Press = -453.1678 -Volume = 10865.4974 ----------------- Step 1575000 ----- CPU = 8556.0025 (sec) ---------------- -TotEng = -3290.3077 KinEng = 664.9931 Temp = 308.1373 -PotEng = -3955.3008 E_bond = 0.3308 E_angle = 1.4449 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.4044 -E_coul = 27009.7734 E_long = -31693.2543 Press = -317.1263 -Volume = 10869.9991 ----------------- Step 1580000 ----- CPU = 8583.6837 (sec) ---------------- -TotEng = -3269.8667 KinEng = 639.3209 Temp = 296.2416 -PotEng = -3909.1876 E_bond = 1.6929 E_angle = 1.3154 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.8130 -E_coul = 27060.9662 E_long = -31693.9751 Press = 93.1817 -Volume = 10755.9403 ----------------- Step 1585000 ----- CPU = 8611.3949 (sec) ---------------- -TotEng = -3233.6231 KinEng = 660.3608 Temp = 305.9908 -PotEng = -3893.9839 E_bond = 0.6758 E_angle = 0.7793 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.8764 -E_coul = 27063.0147 E_long = -31691.3300 Press = 307.7101 -Volume = 11003.8004 ----------------- Step 1590000 ----- CPU = 8639.2743 (sec) ---------------- -TotEng = -3274.2887 KinEng = 642.1472 Temp = 297.5512 -PotEng = -3916.4359 E_bond = 1.1433 E_angle = 1.6913 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.5291 -E_coul = 27051.6263 E_long = -31694.4258 Press = -95.5783 -Volume = 10921.6528 ----------------- Step 1595000 ----- CPU = 8666.7473 (sec) ---------------- -TotEng = -3300.2658 KinEng = 669.5008 Temp = 310.2260 -PotEng = -3969.7666 E_bond = 0.9152 E_angle = 1.4235 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.8281 -E_coul = 26957.9340 E_long = -31695.8674 Press = -155.2841 -Volume = 11220.2433 +---------------- Step 1500000 ----- CPU = 16089.4287 (sec) ---------------- +TotEng = -3337.9769 KinEng = 664.2637 Temp = 307.7993 +PotEng = -4002.2407 E_bond = 1.3835 E_angle = 1.7003 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.6657 +E_coul = 26891.8661 E_long = -31658.8562 Press = -383.6658 +Volume = 11058.0715 +---------------- Step 1505000 ----- CPU = 16142.4435 (sec) ---------------- +TotEng = -3329.9798 KinEng = 673.9625 Temp = 312.2935 +PotEng = -4003.9423 E_bond = 0.6694 E_angle = 0.9481 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.6327 +E_coul = 26906.8353 E_long = -31665.0278 Press = 149.6524 +Volume = 10811.6685 +---------------- Step 1510000 ----- CPU = 16194.3226 (sec) ---------------- +TotEng = -3212.7550 KinEng = 678.5175 Temp = 314.4041 +PotEng = -3891.2725 E_bond = 1.9809 E_angle = 0.8948 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.6808 +E_coul = 27040.3731 E_long = -31665.2020 Press = 481.1014 +Volume = 10981.3032 +---------------- Step 1515000 ----- CPU = 16245.4559 (sec) ---------------- +TotEng = -3246.4123 KinEng = 637.2113 Temp = 295.2641 +PotEng = -3883.6236 E_bond = 0.3455 E_angle = 1.8222 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.5488 +E_coul = 27056.1014 E_long = -31663.4415 Press = 629.4147 +Volume = 10640.1254 +---------------- Step 1520000 ----- CPU = 16297.3549 (sec) ---------------- +TotEng = -3301.6089 KinEng = 679.9821 Temp = 315.0827 +PotEng = -3981.5911 E_bond = 0.5564 E_angle = 1.2458 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.3214 +E_coul = 26946.4965 E_long = -31664.2112 Press = -84.2162 +Volume = 10834.1588 +---------------- Step 1525000 ----- CPU = 16352.2604 (sec) ---------------- +TotEng = -3308.3619 KinEng = 620.1241 Temp = 287.3464 +PotEng = -3928.4860 E_bond = 1.3561 E_angle = 2.9774 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.7206 +E_coul = 27003.1355 E_long = -31663.6756 Press = -427.5060 +Volume = 11076.2123 +---------------- Step 1530000 ----- CPU = 16406.5604 (sec) ---------------- +TotEng = -3288.1743 KinEng = 617.9516 Temp = 286.3397 +PotEng = -3906.1259 E_bond = 1.2235 E_angle = 2.2998 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.6335 +E_coul = 27031.6293 E_long = -31664.9121 Press = -256.3932 +Volume = 11149.1609 +---------------- Step 1535000 ----- CPU = 16461.5409 (sec) ---------------- +TotEng = -3341.5184 KinEng = 612.0889 Temp = 283.6231 +PotEng = -3953.6073 E_bond = 0.5810 E_angle = 3.0597 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.2890 +E_coul = 26958.7175 E_long = -31662.2545 Press = -173.7822 +Volume = 11002.6660 +---------------- Step 1540000 ----- CPU = 16516.0680 (sec) ---------------- +TotEng = -3294.1042 KinEng = 660.4022 Temp = 306.0100 +PotEng = -3954.5064 E_bond = 0.2403 E_angle = 2.1375 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.9769 +E_coul = 26982.8791 E_long = -31664.7402 Press = 71.9012 +Volume = 10730.8333 +---------------- Step 1545000 ----- CPU = 16572.7912 (sec) ---------------- +TotEng = -3262.7172 KinEng = 627.7084 Temp = 290.8607 +PotEng = -3890.4255 E_bond = 1.7924 E_angle = 1.0452 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.6162 +E_coul = 27015.8443 E_long = -31659.7237 Press = 1046.1487 +Volume = 10719.9553 +---------------- Step 1550000 ----- CPU = 16628.0748 (sec) ---------------- +TotEng = -3278.8854 KinEng = 673.2311 Temp = 311.9545 +PotEng = -3952.1165 E_bond = 0.8360 E_angle = 2.9525 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.8873 +E_coul = 26933.1492 E_long = -31662.9416 Press = 536.3781 +Volume = 11037.7997 +---------------- Step 1555000 ----- CPU = 16682.1036 (sec) ---------------- +TotEng = -3257.0402 KinEng = 656.8299 Temp = 304.3547 +PotEng = -3913.8701 E_bond = 1.1856 E_angle = 3.2314 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.0520 +E_coul = 27032.7038 E_long = -31664.0429 Press = -365.7462 +Volume = 10844.3969 +---------------- Step 1560000 ----- CPU = 16737.6756 (sec) ---------------- +TotEng = -3235.5482 KinEng = 651.7773 Temp = 302.0135 +PotEng = -3887.3255 E_bond = 2.1877 E_angle = 2.0827 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 669.9912 +E_coul = 27102.4423 E_long = -31664.0295 Press = -677.4275 +Volume = 11134.4350 +---------------- Step 1565000 ----- CPU = 16793.2126 (sec) ---------------- +TotEng = -3328.7427 KinEng = 632.7729 Temp = 293.2075 +PotEng = -3961.5156 E_bond = 0.9620 E_angle = 3.0958 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.0076 +E_coul = 26947.5200 E_long = -31663.1009 Press = -239.5241 +Volume = 10937.9723 +---------------- Step 1570000 ----- CPU = 16849.6892 (sec) ---------------- +TotEng = -3287.2503 KinEng = 632.8271 Temp = 293.2326 +PotEng = -3920.0774 E_bond = 1.4786 E_angle = 3.5347 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.9993 +E_coul = 26990.0411 E_long = -31666.1310 Press = -372.8747 +Volume = 11296.0839 +---------------- Step 1575000 ----- CPU = 16905.7504 (sec) ---------------- +TotEng = -3297.7877 KinEng = 658.8329 Temp = 305.2829 +PotEng = -3956.6206 E_bond = 0.9368 E_angle = 5.8334 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.0491 +E_coul = 26977.6439 E_long = -31665.0837 Press = -1119.3879 +Volume = 11323.3439 +---------------- Step 1580000 ----- CPU = 16961.3847 (sec) ---------------- +TotEng = -3330.2836 KinEng = 651.0172 Temp = 301.6613 +PotEng = -3981.3009 E_bond = 1.0208 E_angle = 2.5019 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.0470 +E_coul = 26909.9009 E_long = -31663.7715 Press = 110.1050 +Volume = 11013.5522 +---------------- Step 1585000 ----- CPU = 17016.0730 (sec) ---------------- +TotEng = -3306.0829 KinEng = 646.9743 Temp = 299.7879 +PotEng = -3953.0571 E_bond = 1.5867 E_angle = 0.9410 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.0352 +E_coul = 26937.5222 E_long = -31663.1423 Press = 90.8900 +Volume = 11166.6774 +---------------- Step 1590000 ----- CPU = 17071.1185 (sec) ---------------- +TotEng = -3322.4842 KinEng = 644.6339 Temp = 298.7035 +PotEng = -3967.1181 E_bond = 0.8192 E_angle = 1.9073 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.0923 +E_coul = 26980.6245 E_long = -31664.5614 Press = -709.6235 +Volume = 10820.9381 +---------------- Step 1595000 ----- CPU = 17128.7214 (sec) ---------------- +TotEng = -3292.5163 KinEng = 685.3578 Temp = 317.5737 +PotEng = -3977.8741 E_bond = 0.6225 E_angle = 3.2336 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.3847 +E_coul = 26927.7336 E_long = -31664.8484 Press = 29.0158 +Volume = 11027.1674 adapt lambda = 0.2 q1 = -0.048 q2 = 0.012 ----------------- Step 1600000 ----- CPU = 8694.4217 (sec) ---------------- -TotEng = -3282.0182 KinEng = 641.7168 Temp = 297.3518 -PotEng = -3923.7349 E_bond = 1.1138 E_angle = 1.8556 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.0489 -E_coul = 27045.0825 E_long = -31691.8356 Press = -489.4236 -Volume = 11092.3396 ----------------- Step 1605000 ----- CPU = 8720.1881 (sec) ---------------- -TotEng = -3254.1644 KinEng = 643.1087 Temp = 297.9967 -PotEng = -3897.2732 E_bond = 0.5198 E_angle = 1.8385 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.5296 -E_coul = 27092.9680 E_long = -31694.1291 Press = -269.1667 -Volume = 10779.0919 ----------------- Step 1610000 ----- CPU = 8746.7807 (sec) ---------------- -TotEng = -3302.8179 KinEng = 649.4510 Temp = 300.9356 -PotEng = -3952.2689 E_bond = 0.7913 E_angle = 0.5780 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.0380 -E_coul = 27038.6210 E_long = -31691.2972 Press = -941.9553 -Volume = 10753.7528 ----------------- Step 1615000 ----- CPU = 8772.5384 (sec) ---------------- -TotEng = -3300.7269 KinEng = 631.9016 Temp = 292.8037 -PotEng = -3932.6285 E_bond = 1.5734 E_angle = 1.0235 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 679.9958 -E_coul = 27080.9387 E_long = -31696.1599 Press = -709.9846 -Volume = 10796.8348 ----------------- Step 1620000 ----- CPU = 8799.2229 (sec) ---------------- -TotEng = -3316.0768 KinEng = 668.0686 Temp = 309.5624 -PotEng = -3984.1453 E_bond = 0.9456 E_angle = 1.6258 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.5487 -E_coul = 26925.9483 E_long = -31695.2137 Press = 626.9706 -Volume = 10810.4393 ----------------- Step 1625000 ----- CPU = 8826.7323 (sec) ---------------- -TotEng = -3342.7688 KinEng = 656.4512 Temp = 304.1792 -PotEng = -3999.2200 E_bond = 1.1784 E_angle = 0.9931 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.8643 -E_coul = 26935.4661 E_long = -31692.7219 Press = -66.9268 -Volume = 10826.9779 ----------------- Step 1630000 ----- CPU = 8854.1267 (sec) ---------------- -TotEng = -3281.5441 KinEng = 631.3138 Temp = 292.5314 -PotEng = -3912.8579 E_bond = 0.5436 E_angle = 0.6959 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.4376 -E_coul = 27046.0357 E_long = -31691.5707 Press = -228.8752 -Volume = 11075.7036 ----------------- Step 1635000 ----- CPU = 8881.7008 (sec) ---------------- -TotEng = -3360.2866 KinEng = 634.3611 Temp = 293.9434 -PotEng = -3994.6476 E_bond = 1.5110 E_angle = 1.6891 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.2834 -E_coul = 26922.2460 E_long = -31694.3771 Press = 685.3301 -Volume = 10694.3640 ----------------- Step 1640000 ----- CPU = 8909.7129 (sec) ---------------- -TotEng = -3247.3076 KinEng = 664.8035 Temp = 308.0494 -PotEng = -3912.1111 E_bond = 0.6803 E_angle = 1.4078 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.6627 -E_coul = 27067.9914 E_long = -31694.8533 Press = -339.4113 -Volume = 11092.9365 ----------------- Step 1645000 ----- CPU = 8938.3344 (sec) ---------------- -TotEng = -3313.8224 KinEng = 621.4748 Temp = 287.9723 -PotEng = -3935.2972 E_bond = 1.4286 E_angle = 1.7228 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.9785 -E_coul = 27051.2751 E_long = -31694.7022 Press = -698.4787 -Volume = 10979.3235 ----------------- Step 1650000 ----- CPU = 8966.1536 (sec) ---------------- -TotEng = -3264.2893 KinEng = 621.8758 Temp = 288.1581 -PotEng = -3886.1651 E_bond = 1.6386 E_angle = 1.3128 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.6751 -E_coul = 27105.6943 E_long = -31693.4859 Press = -117.6650 -Volume = 10868.6483 ----------------- Step 1655000 ----- CPU = 8993.9601 (sec) ---------------- -TotEng = -3350.7002 KinEng = 627.3520 Temp = 290.6956 -PotEng = -3978.0522 E_bond = 1.0978 E_angle = 1.6634 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 808.5394 -E_coul = 26903.8731 E_long = -31693.2259 Press = 1149.8018 -Volume = 10767.7849 ----------------- Step 1660000 ----- CPU = 9021.7979 (sec) ---------------- -TotEng = -3300.8983 KinEng = 653.9268 Temp = 303.0095 -PotEng = -3954.8251 E_bond = 0.5787 E_angle = 0.9436 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.2698 -E_coul = 26971.6868 E_long = -31694.3039 Press = 195.3979 -Volume = 11111.2531 ----------------- Step 1665000 ----- CPU = 9050.6004 (sec) ---------------- -TotEng = -3317.7076 KinEng = 618.8083 Temp = 286.7367 -PotEng = -3936.5159 E_bond = 2.1286 E_angle = 0.2539 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.1898 -E_coul = 27016.6783 E_long = -31694.7665 Press = 185.5275 -Volume = 10821.7829 ----------------- Step 1670000 ----- CPU = 9078.5947 (sec) ---------------- -TotEng = -3275.4009 KinEng = 661.7956 Temp = 306.6557 -PotEng = -3937.1965 E_bond = 0.1472 E_angle = 1.3350 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 672.4521 -E_coul = 27081.2173 E_long = -31692.3481 Press = -1127.7718 -Volume = 10952.1775 ----------------- Step 1675000 ----- CPU = 9106.2439 (sec) ---------------- -TotEng = -3253.7071 KinEng = 644.7644 Temp = 298.7639 -PotEng = -3898.4715 E_bond = 1.5530 E_angle = 1.0108 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.1698 -E_coul = 27072.4666 E_long = -31695.6717 Press = 531.9949 -Volume = 10646.9652 ----------------- Step 1680000 ----- CPU = 9133.7831 (sec) ---------------- -TotEng = -3309.4192 KinEng = 648.4211 Temp = 300.4584 -PotEng = -3957.8403 E_bond = 0.2980 E_angle = 1.3981 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.7133 -E_coul = 27020.9373 E_long = -31692.1870 Press = -894.1767 -Volume = 10935.2317 ----------------- Step 1685000 ----- CPU = 9161.1336 (sec) ---------------- -TotEng = -3326.7692 KinEng = 616.1116 Temp = 285.4871 -PotEng = -3942.8809 E_bond = 1.8164 E_angle = 1.0263 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.8149 -E_coul = 26963.1055 E_long = -31695.6440 Press = 1003.2408 -Volume = 10938.0382 ----------------- Step 1690000 ----- CPU = 9188.5846 (sec) ---------------- -TotEng = -3288.8058 KinEng = 629.5446 Temp = 291.7116 -PotEng = -3918.3504 E_bond = 0.5300 E_angle = 0.7327 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.6837 -E_coul = 27020.1233 E_long = -31691.4201 Press = 725.9068 -Volume = 10711.3875 ----------------- Step 1695000 ----- CPU = 9216.4060 (sec) ---------------- -TotEng = -3300.2155 KinEng = 659.4407 Temp = 305.5645 -PotEng = -3959.6563 E_bond = 0.4229 E_angle = 0.7112 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.2457 -E_coul = 26968.9555 E_long = -31692.9916 Press = 332.6153 -Volume = 10907.4769 +---------------- Step 1600000 ----- CPU = 17182.6654 (sec) ---------------- +TotEng = -3290.4637 KinEng = 634.2837 Temp = 293.9075 +PotEng = -3924.7474 E_bond = 1.9891 E_angle = 1.8368 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.7487 +E_coul = 26993.9760 E_long = -31662.2980 Press = -297.3337 +Volume = 10931.4404 +---------------- Step 1605000 ----- CPU = 17234.4180 (sec) ---------------- +TotEng = -3328.5334 KinEng = 640.8239 Temp = 296.9380 +PotEng = -3969.3573 E_bond = 0.3304 E_angle = 5.0153 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.2939 +E_coul = 26941.8093 E_long = -31662.8062 Press = -57.2380 +Volume = 10992.2369 +---------------- Step 1610000 ----- CPU = 17285.4185 (sec) ---------------- +TotEng = -3289.6862 KinEng = 650.8662 Temp = 301.5913 +PotEng = -3940.5523 E_bond = 1.2119 E_angle = 0.8817 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.2663 +E_coul = 27016.6995 E_long = -31665.6118 Press = -932.3968 +Volume = 11229.2344 +---------------- Step 1615000 ----- CPU = 17336.7045 (sec) ---------------- +TotEng = -3324.6047 KinEng = 669.8124 Temp = 310.3704 +PotEng = -3994.4171 E_bond = 1.5388 E_angle = 2.5827 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 815.8599 +E_coul = 26850.4415 E_long = -31664.8400 Press = 690.3466 +Volume = 10903.4134 +---------------- Step 1620000 ----- CPU = 17387.1115 (sec) ---------------- +TotEng = -3311.1984 KinEng = 634.6972 Temp = 294.0991 +PotEng = -3945.8956 E_bond = 0.8101 E_angle = 2.6561 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 809.0229 +E_coul = 26905.9721 E_long = -31664.3568 Press = 1527.6077 +Volume = 10871.4407 +---------------- Step 1625000 ----- CPU = 17443.4440 (sec) ---------------- +TotEng = -3296.2127 KinEng = 629.0802 Temp = 291.4964 +PotEng = -3925.2929 E_bond = 0.6814 E_angle = 2.5645 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 802.4063 +E_coul = 26932.8542 E_long = -31663.7994 Press = 1306.4072 +Volume = 10857.4500 +---------------- Step 1630000 ----- CPU = 17498.9193 (sec) ---------------- +TotEng = -3325.0284 KinEng = 647.1653 Temp = 299.8765 +PotEng = -3972.1937 E_bond = 0.9159 E_angle = 1.4890 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.2605 +E_coul = 26971.7651 E_long = -31665.6241 Press = -617.0596 +Volume = 10958.6255 +---------------- Step 1635000 ----- CPU = 17553.7262 (sec) ---------------- +TotEng = -3321.5603 KinEng = 662.4284 Temp = 306.9489 +PotEng = -3983.9887 E_bond = 1.7857 E_angle = 3.2420 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.7471 +E_coul = 26911.3999 E_long = -31667.1634 Press = 450.4350 +Volume = 10942.0239 +---------------- Step 1640000 ----- CPU = 17608.9406 (sec) ---------------- +TotEng = -3347.9858 KinEng = 618.9742 Temp = 286.8135 +PotEng = -3966.9600 E_bond = 0.8667 E_angle = 3.5958 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.1756 +E_coul = 26967.6815 E_long = -31665.2796 Press = -806.7720 +Volume = 11085.0660 +---------------- Step 1645000 ----- CPU = 17665.3691 (sec) ---------------- +TotEng = -3376.7364 KinEng = 637.7885 Temp = 295.5315 +PotEng = -4014.5250 E_bond = 0.8495 E_angle = 1.3631 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 813.9390 +E_coul = 26835.2349 E_long = -31665.9115 Press = 720.2862 +Volume = 10947.5280 +---------------- Step 1650000 ----- CPU = 17719.6705 (sec) ---------------- +TotEng = -3293.4669 KinEng = 660.7421 Temp = 306.1675 +PotEng = -3954.2090 E_bond = 0.7517 E_angle = 2.1794 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.2438 +E_coul = 26942.4515 E_long = -31662.8355 Press = 143.5960 +Volume = 11026.1928 +---------------- Step 1655000 ----- CPU = 17774.7362 (sec) ---------------- +TotEng = -3311.3092 KinEng = 639.7708 Temp = 296.4500 +PotEng = -3951.0800 E_bond = 0.3310 E_angle = 3.5923 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.2332 +E_coul = 26967.5536 E_long = -31664.7900 Press = 24.6095 +Volume = 10853.3628 +---------------- Step 1660000 ----- CPU = 17830.0209 (sec) ---------------- +TotEng = -3320.3599 KinEng = 671.0745 Temp = 310.9553 +PotEng = -3991.4344 E_bond = 0.6234 E_angle = 3.6471 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.8659 +E_coul = 26885.3852 E_long = -31663.9560 Press = 479.9177 +Volume = 11041.4126 +---------------- Step 1665000 ----- CPU = 17885.4844 (sec) ---------------- +TotEng = -3358.7583 KinEng = 623.9912 Temp = 289.1383 +PotEng = -3982.7495 E_bond = 0.6055 E_angle = 3.7835 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 818.9579 +E_coul = 26860.0023 E_long = -31666.0987 Press = 1113.2484 +Volume = 11003.4941 +---------------- Step 1670000 ----- CPU = 17940.0632 (sec) ---------------- +TotEng = -3234.9223 KinEng = 654.5953 Temp = 303.3193 +PotEng = -3889.5175 E_bond = 2.0997 E_angle = 0.8405 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.5734 +E_coul = 27030.6653 E_long = -31656.6964 Press = -257.7265 +Volume = 11295.5669 +---------------- Step 1675000 ----- CPU = 17995.7530 (sec) ---------------- +TotEng = -3303.5668 KinEng = 651.8746 Temp = 302.0586 +PotEng = -3955.4413 E_bond = 2.2339 E_angle = 2.5119 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.5430 +E_coul = 26963.5469 E_long = -31661.2771 Press = -191.0139 +Volume = 11029.0397 +---------------- Step 1680000 ----- CPU = 18051.7053 (sec) ---------------- +TotEng = -3287.7730 KinEng = 630.9716 Temp = 292.3728 +PotEng = -3918.7446 E_bond = 3.4109 E_angle = 2.3983 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 809.4503 +E_coul = 26930.0554 E_long = -31664.0595 Press = 2013.9867 +Volume = 10838.3954 +---------------- Step 1685000 ----- CPU = 18106.6415 (sec) ---------------- +TotEng = -3328.2469 KinEng = 592.6480 Temp = 274.6148 +PotEng = -3920.8950 E_bond = 0.3555 E_angle = 1.3324 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 687.5080 +E_coul = 27052.1942 E_long = -31662.2851 Press = -1395.5974 +Volume = 11248.5421 +---------------- Step 1690000 ----- CPU = 18161.9247 (sec) ---------------- +TotEng = -3302.2294 KinEng = 647.8491 Temp = 300.1933 +PotEng = -3950.0785 E_bond = 0.4839 E_angle = 3.6498 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.9586 +E_coul = 26942.6955 E_long = -31663.8663 Press = 718.8414 +Volume = 10880.2023 +---------------- Step 1695000 ----- CPU = 18219.1067 (sec) ---------------- +TotEng = -3361.7582 KinEng = 635.3362 Temp = 294.3952 +PotEng = -3997.0944 E_bond = 1.2211 E_angle = 3.7275 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.1210 +E_coul = 26905.7419 E_long = -31666.9059 Press = 91.8398 +Volume = 10962.3521 adapt lambda = 0.15 q1 = -0.036 q2 = 0.009 ----------------- Step 1700000 ----- CPU = 9243.9200 (sec) ---------------- -TotEng = -3309.1481 KinEng = 652.7160 Temp = 302.4485 -PotEng = -3961.8640 E_bond = 1.2241 E_angle = 1.1766 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.4230 -E_coul = 27005.0243 E_long = -31695.7120 Press = -38.4830 -Volume = 10805.5542 ----------------- Step 1705000 ----- CPU = 9269.7589 (sec) ---------------- -TotEng = -3294.9945 KinEng = 637.9100 Temp = 295.5878 -PotEng = -3932.9045 E_bond = 1.2484 E_angle = 0.7656 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.1756 -E_coul = 27043.8591 E_long = -31692.9533 Press = -704.2546 -Volume = 10962.0264 ----------------- Step 1710000 ----- CPU = 9295.3176 (sec) ---------------- -TotEng = -3321.9762 KinEng = 633.1118 Temp = 293.3645 -PotEng = -3955.0880 E_bond = 0.6824 E_angle = 1.4965 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.4353 -E_coul = 26976.0699 E_long = -31693.7721 Press = 423.3486 -Volume = 10820.5213 ----------------- Step 1715000 ----- CPU = 9321.3980 (sec) ---------------- -TotEng = -3300.0521 KinEng = 649.8249 Temp = 301.1088 -PotEng = -3949.8770 E_bond = 1.0138 E_angle = 0.8087 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.4958 -E_coul = 27000.8518 E_long = -31694.0472 Press = 737.4936 -Volume = 10569.7458 ----------------- Step 1720000 ----- CPU = 9347.8896 (sec) ---------------- -TotEng = -3355.7806 KinEng = 619.0312 Temp = 286.8400 -PotEng = -3974.8118 E_bond = 1.1045 E_angle = 0.8439 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.7078 -E_coul = 26948.9336 E_long = -31694.4017 Press = -120.5541 -Volume = 11221.1150 ----------------- Step 1725000 ----- CPU = 9374.8937 (sec) ---------------- -TotEng = -3317.5418 KinEng = 654.4073 Temp = 303.2322 -PotEng = -3971.9490 E_bond = 0.6315 E_angle = 1.2353 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.7287 -E_coul = 26937.1858 E_long = -31691.7303 Press = 553.7391 -Volume = 10940.5987 ----------------- Step 1730000 ----- CPU = 9402.5626 (sec) ---------------- -TotEng = -3272.4070 KinEng = 655.0617 Temp = 303.5354 -PotEng = -3927.4686 E_bond = 1.7287 E_angle = 0.5403 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.1823 -E_coul = 26986.0496 E_long = -31692.9695 Press = 1088.0923 -Volume = 10838.7795 ----------------- Step 1735000 ----- CPU = 9430.4645 (sec) ---------------- -TotEng = -3304.3714 KinEng = 646.5847 Temp = 299.6074 -PotEng = -3950.9561 E_bond = 0.5396 E_angle = 1.1586 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 687.3805 -E_coul = 27054.6712 E_long = -31694.7061 Press = -1304.6824 -Volume = 11151.8469 ----------------- Step 1740000 ----- CPU = 9458.1483 (sec) ---------------- -TotEng = -3241.2292 KinEng = 679.6538 Temp = 314.9306 -PotEng = -3920.8830 E_bond = 0.8130 E_angle = 0.8125 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.5916 -E_coul = 27057.4829 E_long = -31693.5830 Press = -354.5453 -Volume = 10990.5783 ----------------- Step 1745000 ----- CPU = 9486.2430 (sec) ---------------- -TotEng = -3273.2780 KinEng = 662.6984 Temp = 307.0740 -PotEng = -3935.9763 E_bond = 1.1023 E_angle = 1.6597 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.4264 -E_coul = 26999.2455 E_long = -31695.4103 Press = 294.3278 -Volume = 11142.4575 ----------------- Step 1750000 ----- CPU = 9514.1268 (sec) ---------------- -TotEng = -3303.4260 KinEng = 668.9457 Temp = 309.9688 -PotEng = -3972.3717 E_bond = 1.0004 E_angle = 0.8454 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.9453 -E_coul = 26946.0620 E_long = -31694.2248 Press = 545.4658 -Volume = 10933.1198 ----------------- Step 1755000 ----- CPU = 9542.1166 (sec) ---------------- -TotEng = -3300.9339 KinEng = 624.1870 Temp = 289.2290 -PotEng = -3925.1209 E_bond = 1.4277 E_angle = 0.5380 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.9949 -E_coul = 27047.2760 E_long = -31695.3574 Press = -312.8885 -Volume = 10888.2599 ----------------- Step 1760000 ----- CPU = 9570.2965 (sec) ---------------- -TotEng = -3244.7322 KinEng = 672.0653 Temp = 311.4143 -PotEng = -3916.7975 E_bond = 0.3596 E_angle = 0.4260 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 664.3163 -E_coul = 27113.4642 E_long = -31695.3635 Press = -1094.2782 -Volume = 10986.7235 ----------------- Step 1765000 ----- CPU = 9597.6784 (sec) ---------------- -TotEng = -3353.3926 KinEng = 631.1096 Temp = 292.4367 -PotEng = -3984.5022 E_bond = 1.6256 E_angle = 1.0877 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.2594 -E_coul = 26927.8180 E_long = -31692.2929 Press = 370.2214 -Volume = 10980.1018 ----------------- Step 1770000 ----- CPU = 9624.9979 (sec) ---------------- -TotEng = -3259.7322 KinEng = 662.6865 Temp = 307.0685 -PotEng = -3922.4187 E_bond = 0.1556 E_angle = 0.7784 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.3951 -E_coul = 27017.4288 E_long = -31692.1767 Press = 463.0255 -Volume = 10871.8547 ----------------- Step 1775000 ----- CPU = 9653.7777 (sec) ---------------- -TotEng = -3317.4438 KinEng = 647.2289 Temp = 299.9059 -PotEng = -3964.6727 E_bond = 1.6656 E_angle = 0.5574 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.0622 -E_coul = 26977.0735 E_long = -31693.0314 Press = 222.9508 -Volume = 10776.1018 ----------------- Step 1780000 ----- CPU = 9681.4456 (sec) ---------------- -TotEng = -3438.1042 KinEng = 581.2978 Temp = 269.3555 -PotEng = -4019.4020 E_bond = 2.1546 E_angle = 0.3371 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.1081 -E_coul = 26887.1902 E_long = -31694.1921 Press = -136.2600 -Volume = 11100.8325 ----------------- Step 1785000 ----- CPU = 9708.7042 (sec) ---------------- -TotEng = -3399.5770 KinEng = 620.5203 Temp = 287.5300 -PotEng = -4020.0973 E_bond = 1.5093 E_angle = 0.2467 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.2938 -E_coul = 26892.0903 E_long = -31697.2374 Press = -351.1895 -Volume = 11259.0041 ----------------- Step 1790000 ----- CPU = 9736.0666 (sec) ---------------- -TotEng = -3345.4048 KinEng = 629.3299 Temp = 291.6121 -PotEng = -3974.7347 E_bond = 0.2266 E_angle = 1.2544 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.2166 -E_coul = 26984.1513 E_long = -31696.5836 Press = -417.5990 -Volume = 10897.4907 ----------------- Step 1795000 ----- CPU = 9763.2131 (sec) ---------------- -TotEng = -3391.3031 KinEng = 611.0670 Temp = 283.1496 -PotEng = -4002.3701 E_bond = 0.6882 E_angle = 0.7071 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.3859 -E_coul = 26915.5976 E_long = -31696.7489 Press = -18.1320 -Volume = 10980.6649 +---------------- Step 1700000 ----- CPU = 18275.8316 (sec) ---------------- +TotEng = -3277.5405 KinEng = 659.1624 Temp = 305.4355 +PotEng = -3936.7029 E_bond = 1.4642 E_angle = 2.0274 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.0452 +E_coul = 26976.0090 E_long = -31663.2487 Press = 57.5246 +Volume = 11077.0291 +---------------- Step 1705000 ----- CPU = 18326.3711 (sec) ---------------- +TotEng = -3307.5420 KinEng = 642.4672 Temp = 297.6995 +PotEng = -3950.0091 E_bond = 2.0526 E_angle = 4.9705 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.8434 +E_coul = 26928.3539 E_long = -31663.2296 Press = 644.4847 +Volume = 10843.6433 +---------------- Step 1710000 ----- CPU = 18378.4800 (sec) ---------------- +TotEng = -3266.8077 KinEng = 667.9708 Temp = 309.5171 +PotEng = -3934.7785 E_bond = 1.6730 E_angle = 4.5532 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.7790 +E_coul = 26938.9490 E_long = -31662.7327 Press = 988.2583 +Volume = 10938.9740 +---------------- Step 1715000 ----- CPU = 18432.1698 (sec) ---------------- +TotEng = -3358.1590 KinEng = 627.4566 Temp = 290.7440 +PotEng = -3985.6155 E_bond = 1.7912 E_angle = 2.0000 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.5083 +E_coul = 26916.8869 E_long = -31663.8018 Press = -150.1011 +Volume = 11076.7667 +---------------- Step 1720000 ----- CPU = 18485.0732 (sec) ---------------- +TotEng = -3247.7920 KinEng = 636.1546 Temp = 294.7744 +PotEng = -3883.9466 E_bond = 0.8257 E_angle = 3.7628 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.1865 +E_coul = 27076.0780 E_long = -31661.7996 Press = -314.9070 +Volume = 10818.0274 +---------------- Step 1725000 ----- CPU = 18540.8352 (sec) ---------------- +TotEng = -3258.3019 KinEng = 651.7383 Temp = 301.9954 +PotEng = -3910.0402 E_bond = 0.8936 E_angle = 4.7888 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.0479 +E_coul = 26989.6816 E_long = -31664.4521 Press = 276.9756 +Volume = 11148.6571 +---------------- Step 1730000 ----- CPU = 18594.0788 (sec) ---------------- +TotEng = -3339.7281 KinEng = 664.2647 Temp = 307.7998 +PotEng = -4003.9928 E_bond = 0.2385 E_angle = 1.5724 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.4309 +E_coul = 26936.3752 E_long = -31663.6098 Press = -1432.4207 +Volume = 11286.0652 +---------------- Step 1735000 ----- CPU = 18642.1108 (sec) ---------------- +TotEng = -3274.2206 KinEng = 640.8496 Temp = 296.9499 +PotEng = -3915.0701 E_bond = 0.8082 E_angle = 3.2068 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.2451 +E_coul = 26991.8409 E_long = -31665.1712 Press = 198.7401 +Volume = 10982.0429 +---------------- Step 1740000 ----- CPU = 18697.4889 (sec) ---------------- +TotEng = -3331.7232 KinEng = 622.7018 Temp = 288.5408 +PotEng = -3954.4249 E_bond = 0.3747 E_angle = 2.1465 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.6533 +E_coul = 26947.9213 E_long = -31661.5206 Press = -93.4941 +Volume = 10957.2960 +---------------- Step 1745000 ----- CPU = 18753.2244 (sec) ---------------- +TotEng = -3336.1574 KinEng = 671.8283 Temp = 311.3045 +PotEng = -4007.9858 E_bond = 0.9288 E_angle = 2.5118 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.2903 +E_coul = 26867.0439 E_long = -31667.7605 Press = 803.8872 +Volume = 10748.3336 +---------------- Step 1750000 ----- CPU = 18809.9417 (sec) ---------------- +TotEng = -3317.2650 KinEng = 635.3450 Temp = 294.3993 +PotEng = -3952.6100 E_bond = 0.1355 E_angle = 4.1939 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.5416 +E_coul = 26955.4265 E_long = -31663.9074 Press = 31.9096 +Volume = 11004.7944 +---------------- Step 1755000 ----- CPU = 18866.2806 (sec) ---------------- +TotEng = -3317.1888 KinEng = 633.7715 Temp = 293.6702 +PotEng = -3950.9603 E_bond = 1.0832 E_angle = 3.0166 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.2007 +E_coul = 26997.7788 E_long = -31666.0397 Press = -1006.8247 +Volume = 11012.8662 +---------------- Step 1760000 ----- CPU = 18921.7206 (sec) ---------------- +TotEng = -3366.1988 KinEng = 644.0693 Temp = 298.4419 +PotEng = -4010.2681 E_bond = 1.0172 E_angle = 4.9818 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.9737 +E_coul = 26879.3461 E_long = -31661.5869 Press = -130.1822 +Volume = 10911.0315 +---------------- Step 1765000 ----- CPU = 18977.1279 (sec) ---------------- +TotEng = -3381.1667 KinEng = 628.8473 Temp = 291.3884 +PotEng = -4010.0140 E_bond = 1.4546 E_angle = 1.9153 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.1327 +E_coul = 26896.4458 E_long = -31665.9623 Press = -412.7580 +Volume = 10909.5183 +---------------- Step 1770000 ----- CPU = 19034.6202 (sec) ---------------- +TotEng = -3375.7017 KinEng = 598.1114 Temp = 277.1464 +PotEng = -3973.8131 E_bond = 1.5070 E_angle = 2.2778 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.5833 +E_coul = 26913.3820 E_long = -31665.5632 Press = 310.6086 +Volume = 10854.8593 +---------------- Step 1775000 ----- CPU = 19091.4896 (sec) ---------------- +TotEng = -3317.7968 KinEng = 657.7611 Temp = 304.7862 +PotEng = -3975.5579 E_bond = 0.2594 E_angle = 2.8698 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.0395 +E_coul = 26976.7176 E_long = -31665.4442 Press = -829.2568 +Volume = 10970.4027 +---------------- Step 1780000 ----- CPU = 19147.2586 (sec) ---------------- +TotEng = -3299.9412 KinEng = 668.6730 Temp = 309.8425 +PotEng = -3968.6143 E_bond = 1.9034 E_angle = 2.9472 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.3569 +E_coul = 26963.5719 E_long = -31664.3936 Press = -95.6780 +Volume = 10786.0129 +---------------- Step 1785000 ----- CPU = 19201.6829 (sec) ---------------- +TotEng = -3356.1235 KinEng = 608.0803 Temp = 281.7657 +PotEng = -3964.2038 E_bond = 1.6199 E_angle = 2.6177 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.7674 +E_coul = 26930.7821 E_long = -31666.9909 Press = 633.3085 +Volume = 10813.3087 +---------------- Step 1790000 ----- CPU = 19256.4894 (sec) ---------------- +TotEng = -3325.1725 KinEng = 641.3761 Temp = 297.1939 +PotEng = -3966.5486 E_bond = 0.3661 E_angle = 1.7040 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.9999 +E_coul = 26949.1124 E_long = -31660.7309 Press = 25.9161 +Volume = 10675.3364 +---------------- Step 1795000 ----- CPU = 19311.8342 (sec) ---------------- +TotEng = -3345.7824 KinEng = 635.2117 Temp = 294.3375 +PotEng = -3980.9942 E_bond = 0.8066 E_angle = 1.8357 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.5413 +E_coul = 26917.7261 E_long = -31666.9038 Press = 505.6751 +Volume = 10734.3636 adapt lambda = 0.1 q1 = -0.024 q2 = 0.006 ----------------- Step 1800000 ----- CPU = 9790.8026 (sec) ---------------- -TotEng = -3347.0349 KinEng = 651.6845 Temp = 301.9705 -PotEng = -3998.7194 E_bond = 0.6503 E_angle = 0.8473 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.9263 -E_coul = 26912.4400 E_long = -31696.5833 Press = 709.3748 -Volume = 10839.0112 ----------------- Step 1805000 ----- CPU = 9816.7793 (sec) ---------------- -TotEng = -3309.6117 KinEng = 653.5042 Temp = 302.8137 -PotEng = -3963.1159 E_bond = 0.8035 E_angle = 0.4594 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.4541 -E_coul = 26932.9873 E_long = -31692.8202 Press = 1475.1309 -Volume = 10657.5715 ----------------- Step 1810000 ----- CPU = 9842.7107 (sec) ---------------- -TotEng = -3270.4005 KinEng = 643.6039 Temp = 298.2262 -PotEng = -3914.0045 E_bond = 0.9671 E_angle = 0.5689 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.5501 -E_coul = 27002.8067 E_long = -31692.8973 Press = 764.1031 -Volume = 11026.0848 ----------------- Step 1815000 ----- CPU = 9868.0941 (sec) ---------------- -TotEng = -3305.2940 KinEng = 638.0770 Temp = 295.6652 -PotEng = -3943.3710 E_bond = 0.6644 E_angle = 0.5884 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.0541 -E_coul = 27018.2812 E_long = -31695.9591 Press = -152.1781 -Volume = 10968.6913 ----------------- Step 1820000 ----- CPU = 9894.0101 (sec) ---------------- -TotEng = -3311.2948 KinEng = 640.7117 Temp = 296.8861 -PotEng = -3952.0065 E_bond = 0.5235 E_angle = 0.4325 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 846.7684 -E_coul = 26891.6744 E_long = -31691.4053 Press = 1916.1600 -Volume = 10977.9854 ----------------- Step 1825000 ----- CPU = 9922.0284 (sec) ---------------- -TotEng = -3301.4206 KinEng = 639.4269 Temp = 296.2907 -PotEng = -3940.8475 E_bond = 1.1526 E_angle = 0.7109 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.1189 -E_coul = 26992.4288 E_long = -31695.2586 Press = 305.0582 -Volume = 10873.4640 ----------------- Step 1830000 ----- CPU = 9950.5425 (sec) ---------------- -TotEng = -3276.5336 KinEng = 680.1718 Temp = 315.1706 -PotEng = -3956.7054 E_bond = 1.7491 E_angle = 0.7564 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.5473 -E_coul = 26977.4424 E_long = -31695.2007 Press = 254.7271 -Volume = 10937.9890 ----------------- Step 1835000 ----- CPU = 9979.0008 (sec) ---------------- -TotEng = -3382.9922 KinEng = 610.1130 Temp = 282.7076 -PotEng = -3993.1053 E_bond = 1.3903 E_angle = 0.6157 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.3590 -E_coul = 26917.0639 E_long = -31694.5341 Press = 377.3641 -Volume = 10908.6038 ----------------- Step 1840000 ----- CPU = 10006.8487 (sec) ---------------- -TotEng = -3331.4987 KinEng = 630.0168 Temp = 291.9303 -PotEng = -3961.5155 E_bond = 1.2377 E_angle = 0.4966 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 687.6065 -E_coul = 27046.0740 E_long = -31696.9303 Press = -945.1097 -Volume = 10856.6786 ----------------- Step 1845000 ----- CPU = 10034.6905 (sec) ---------------- -TotEng = -3313.0010 KinEng = 629.7812 Temp = 291.8212 -PotEng = -3942.7821 E_bond = 1.0912 E_angle = 1.1634 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.9050 -E_coul = 27000.0891 E_long = -31697.0309 Press = 122.6129 -Volume = 11073.6072 ----------------- Step 1850000 ----- CPU = 10062.5654 (sec) ---------------- -TotEng = -3289.7438 KinEng = 651.1429 Temp = 301.7196 -PotEng = -3940.8868 E_bond = 1.3044 E_angle = 0.3068 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.4581 -E_coul = 27031.8286 E_long = -31697.7847 Press = -190.3337 -Volume = 10869.5661 ----------------- Step 1855000 ----- CPU = 10090.2962 (sec) ---------------- -TotEng = -3287.9622 KinEng = 637.2101 Temp = 295.2635 -PotEng = -3925.1723 E_bond = 1.4071 E_angle = 0.7430 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.4194 -E_coul = 26975.9623 E_long = -31697.7041 Press = 1449.4967 -Volume = 10839.2812 ----------------- Step 1860000 ----- CPU = 10118.1461 (sec) ---------------- -TotEng = -3330.3482 KinEng = 656.6235 Temp = 304.2591 -PotEng = -3986.9716 E_bond = 1.9704 E_angle = 0.6207 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.0532 -E_coul = 26939.3300 E_long = -31692.9460 Press = 257.5119 -Volume = 10929.9502 ----------------- Step 1865000 ----- CPU = 10145.7839 (sec) ---------------- -TotEng = -3358.0468 KinEng = 639.8720 Temp = 296.4970 -PotEng = -3997.9188 E_bond = 1.7859 E_angle = 0.7235 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.4079 -E_coul = 26906.9449 E_long = -31696.7809 Press = 606.8042 -Volume = 10891.0017 ----------------- Step 1870000 ----- CPU = 10173.5269 (sec) ---------------- -TotEng = -3307.0336 KinEng = 639.8066 Temp = 296.4666 -PotEng = -3946.8402 E_bond = 1.5260 E_angle = 0.6484 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.2406 -E_coul = 26961.4956 E_long = -31693.7507 Press = 958.7679 -Volume = 10767.6475 ----------------- Step 1875000 ----- CPU = 10201.8272 (sec) ---------------- -TotEng = -3262.6682 KinEng = 633.0086 Temp = 293.3167 -PotEng = -3895.6767 E_bond = 2.3357 E_angle = 0.8416 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.7952 -E_coul = 27068.0017 E_long = -31692.6510 Press = 99.6303 -Volume = 11027.6060 ----------------- Step 1880000 ----- CPU = 10229.5132 (sec) ---------------- -TotEng = -3334.6543 KinEng = 630.2332 Temp = 292.0306 -PotEng = -3964.8874 E_bond = 1.6438 E_angle = 0.6889 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.2938 -E_coul = 27027.7180 E_long = -31695.2319 Press = -878.2856 -Volume = 10808.0121 ----------------- Step 1885000 ----- CPU = 10257.7794 (sec) ---------------- -TotEng = -3298.6546 KinEng = 640.3712 Temp = 296.7283 -PotEng = -3939.0258 E_bond = 1.3871 E_angle = 0.5255 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.2561 -E_coul = 26999.8288 E_long = -31694.0233 Press = 228.1861 -Volume = 11064.2807 ----------------- Step 1890000 ----- CPU = 10285.3163 (sec) ---------------- -TotEng = -3333.8996 KinEng = 641.3522 Temp = 297.1828 -PotEng = -3975.2518 E_bond = 0.5412 E_angle = 1.4360 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.4028 -E_coul = 26963.3622 E_long = -31695.9940 Press = -10.8904 -Volume = 10868.6574 ----------------- Step 1895000 ----- CPU = 10312.4909 (sec) ---------------- -TotEng = -3284.5734 KinEng = 634.4834 Temp = 294.0000 -PotEng = -3919.0567 E_bond = 1.8230 E_angle = 1.3661 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.4416 -E_coul = 27056.8328 E_long = -31693.5202 Press = -189.8063 -Volume = 10836.1757 +---------------- Step 1800000 ----- CPU = 19367.9631 (sec) ---------------- +TotEng = -3306.0640 KinEng = 647.5910 Temp = 300.0737 +PotEng = -3953.6550 E_bond = 0.3161 E_angle = 0.5921 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.4484 +E_coul = 26963.2377 E_long = -31663.2492 Press = -543.3128 +Volume = 11249.4872 +---------------- Step 1805000 ----- CPU = 19418.5973 (sec) ---------------- +TotEng = -3379.5686 KinEng = 642.3619 Temp = 297.6507 +PotEng = -4021.9305 E_bond = 0.3774 E_angle = 3.6428 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 817.2374 +E_coul = 26823.9208 E_long = -31667.1090 Press = 845.6310 +Volume = 10868.0649 +---------------- Step 1810000 ----- CPU = 19470.5115 (sec) ---------------- +TotEng = -3375.5355 KinEng = 661.3615 Temp = 306.4545 +PotEng = -4036.8970 E_bond = 0.4001 E_angle = 2.6194 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 815.3208 +E_coul = 26808.0705 E_long = -31663.3078 Press = 1197.8668 +Volume = 10714.4454 +---------------- Step 1815000 ----- CPU = 19522.1981 (sec) ---------------- +TotEng = -3289.9615 KinEng = 624.9948 Temp = 289.6033 +PotEng = -3914.9563 E_bond = 1.1846 E_angle = 2.9408 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.5218 +E_coul = 27000.9648 E_long = -31664.5683 Press = -29.1940 +Volume = 11003.0792 +---------------- Step 1820000 ----- CPU = 19572.3529 (sec) ---------------- +TotEng = -3296.9942 KinEng = 649.4757 Temp = 300.9470 +PotEng = -3946.4699 E_bond = 0.5780 E_angle = 1.9238 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.7797 +E_coul = 26953.5790 E_long = -31663.3304 Press = 542.7022 +Volume = 10913.1981 +---------------- Step 1825000 ----- CPU = 19628.2913 (sec) ---------------- +TotEng = -3299.0200 KinEng = 639.1004 Temp = 296.1394 +PotEng = -3938.1205 E_bond = 1.0838 E_angle = 3.9874 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.5791 +E_coul = 26948.2272 E_long = -31663.9979 Press = 379.8963 +Volume = 11031.4476 +---------------- Step 1830000 ----- CPU = 19684.3087 (sec) ---------------- +TotEng = -3228.6574 KinEng = 649.2485 Temp = 300.8417 +PotEng = -3877.9059 E_bond = 0.5107 E_angle = 4.5122 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.6647 +E_coul = 27057.7189 E_long = -31665.3124 Press = 264.8675 +Volume = 10931.5607 +---------------- Step 1835000 ----- CPU = 19740.4983 (sec) ---------------- +TotEng = -3248.4805 KinEng = 666.8662 Temp = 309.0052 +PotEng = -3915.3467 E_bond = 1.8159 E_angle = 1.4881 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.5027 +E_coul = 27016.8834 E_long = -31664.0368 Press = -339.7849 +Volume = 11163.0547 +---------------- Step 1840000 ----- CPU = 19794.4049 (sec) ---------------- +TotEng = -3217.3798 KinEng = 658.8960 Temp = 305.3121 +PotEng = -3876.2758 E_bond = 1.3104 E_angle = 3.9732 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.5679 +E_coul = 27061.0144 E_long = -31662.1416 Press = 161.3510 +Volume = 10876.8239 +---------------- Step 1845000 ----- CPU = 19850.3772 (sec) ---------------- +TotEng = -3303.4333 KinEng = 653.8165 Temp = 302.9584 +PotEng = -3957.2498 E_bond = 0.4361 E_angle = 3.7826 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.8849 +E_coul = 26983.3556 E_long = -31664.7089 Press = -151.3585 +Volume = 10836.9030 +---------------- Step 1850000 ----- CPU = 19903.6545 (sec) ---------------- +TotEng = -3320.8708 KinEng = 649.1417 Temp = 300.7922 +PotEng = -3970.0125 E_bond = 0.3916 E_angle = 4.0102 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.8166 +E_coul = 26934.5095 E_long = -31662.7403 Press = -261.2857 +Volume = 11197.0008 +---------------- Step 1855000 ----- CPU = 19959.6812 (sec) ---------------- +TotEng = -3316.5180 KinEng = 658.6286 Temp = 305.1882 +PotEng = -3975.1466 E_bond = 1.3811 E_angle = 4.1312 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.6905 +E_coul = 26928.4278 E_long = -31664.7773 Press = 457.7984 +Volume = 10739.1705 +---------------- Step 1860000 ----- CPU = 20016.0693 (sec) ---------------- +TotEng = -3328.4550 KinEng = 628.9934 Temp = 291.4561 +PotEng = -3957.4484 E_bond = 1.3900 E_angle = 0.3459 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.5963 +E_coul = 26981.8034 E_long = -31661.5840 Press = -462.5291 +Volume = 10905.0638 +---------------- Step 1865000 ----- CPU = 20071.4524 (sec) ---------------- +TotEng = -3305.4749 KinEng = 649.4227 Temp = 300.9224 +PotEng = -3954.8976 E_bond = 0.8755 E_angle = 3.8434 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.1944 +E_coul = 26953.6980 E_long = -31665.5090 Press = 312.4622 +Volume = 10868.5436 +---------------- Step 1870000 ----- CPU = 20121.7689 (sec) ---------------- +TotEng = -3223.0816 KinEng = 640.3838 Temp = 296.7341 +PotEng = -3863.4655 E_bond = 0.7833 E_angle = 2.9198 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 666.9942 +E_coul = 27129.1471 E_long = -31663.3099 Press = -1012.4376 +Volume = 11020.1071 +---------------- Step 1875000 ----- CPU = 20176.6991 (sec) ---------------- +TotEng = -3258.3752 KinEng = 666.1463 Temp = 308.6717 +PotEng = -3924.5216 E_bond = 1.0534 E_angle = 5.0131 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.3630 +E_coul = 27011.3262 E_long = -31659.2773 Press = -669.7139 +Volume = 11064.4089 +---------------- Step 1880000 ----- CPU = 20232.7508 (sec) ---------------- +TotEng = -3321.3635 KinEng = 645.6168 Temp = 299.1589 +PotEng = -3966.9803 E_bond = 1.4878 E_angle = 3.7574 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.4190 +E_coul = 26946.8675 E_long = -31665.5120 Press = -2.9620 +Volume = 11000.5658 +---------------- Step 1885000 ----- CPU = 20290.1364 (sec) ---------------- +TotEng = -3287.2327 KinEng = 640.6946 Temp = 296.8781 +PotEng = -3927.9272 E_bond = 1.1125 E_angle = 4.3211 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 826.4972 +E_coul = 26904.4578 E_long = -31664.3159 Press = 1444.3865 +Volume = 10950.5403 +---------------- Step 1890000 ----- CPU = 20346.8542 (sec) ---------------- +TotEng = -3379.1208 KinEng = 648.4104 Temp = 300.4534 +PotEng = -4027.5312 E_bond = 0.6097 E_angle = 2.8556 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.4050 +E_coul = 26945.6053 E_long = -31666.0067 Press = -1262.0361 +Volume = 10593.2926 +---------------- Step 1895000 ----- CPU = 20395.1658 (sec) ---------------- +TotEng = -3333.3206 KinEng = 655.4596 Temp = 303.7198 +PotEng = -3988.7803 E_bond = 0.5395 E_angle = 4.4535 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.1324 +E_coul = 26926.7066 E_long = -31664.6122 Press = -250.3400 +Volume = 10779.0175 adapt lambda = 0.05 q1 = -0.012 q2 = 0.003 ----------------- Step 1900000 ----- CPU = 10339.9085 (sec) ---------------- -TotEng = -3340.7722 KinEng = 612.1878 Temp = 283.6690 -PotEng = -3952.9600 E_bond = 1.1021 E_angle = 1.1174 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.5048 -E_coul = 27032.7959 E_long = -31692.4803 Press = -742.0718 -Volume = 10965.7934 ----------------- Step 1905000 ----- CPU = 10365.7756 (sec) ---------------- -TotEng = -3257.4569 KinEng = 670.4707 Temp = 310.6754 -PotEng = -3927.9276 E_bond = 1.8840 E_angle = 1.2782 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.7174 -E_coul = 27002.3144 E_long = -31694.1216 Press = 552.4639 -Volume = 10944.5452 ----------------- Step 1910000 ----- CPU = 10391.6789 (sec) ---------------- -TotEng = -3348.9003 KinEng = 641.9619 Temp = 297.4654 -PotEng = -3990.8623 E_bond = 0.1772 E_angle = 0.5546 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.7291 -E_coul = 26898.9116 E_long = -31696.2348 Press = 1329.2372 -Volume = 10740.9392 ----------------- Step 1915000 ----- CPU = 10417.8228 (sec) ---------------- -TotEng = -3262.5910 KinEng = 678.8519 Temp = 314.5590 -PotEng = -3941.4429 E_bond = 1.7010 E_angle = 0.7428 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.4975 -E_coul = 26990.9750 E_long = -31694.3592 Press = 936.8117 -Volume = 10689.1874 ----------------- Step 1920000 ----- CPU = 10443.8458 (sec) ---------------- -TotEng = -3317.0347 KinEng = 640.8856 Temp = 296.9666 -PotEng = -3957.9203 E_bond = 0.5548 E_angle = 1.1697 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 670.2388 -E_coul = 27061.8901 E_long = -31691.7736 Press = -1506.4688 -Volume = 11053.9327 ----------------- Step 1925000 ----- CPU = 10471.2334 (sec) ---------------- -TotEng = -3288.4613 KinEng = 616.8887 Temp = 285.8472 -PotEng = -3905.3500 E_bond = 1.2432 E_angle = 0.7815 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.7944 -E_coul = 27098.5591 E_long = -31694.7282 Press = -696.2575 -Volume = 10864.1484 ----------------- Step 1930000 ----- CPU = 10498.9084 (sec) ---------------- -TotEng = -3229.4423 KinEng = 637.0457 Temp = 295.1874 -PotEng = -3866.4880 E_bond = 1.2426 E_angle = 1.0901 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.0961 -E_coul = 27090.0398 E_long = -31691.9568 Press = 349.0067 -Volume = 11064.1277 ----------------- Step 1935000 ----- CPU = 10526.6916 (sec) ---------------- -TotEng = -3315.6909 KinEng = 616.5505 Temp = 285.6905 -PotEng = -3932.2414 E_bond = 0.2956 E_angle = 0.9786 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.8529 -E_coul = 27054.0130 E_long = -31695.3816 Press = -613.4715 -Volume = 11073.8001 ----------------- Step 1940000 ----- CPU = 10555.4330 (sec) ---------------- -TotEng = -3261.0461 KinEng = 637.8521 Temp = 295.5610 -PotEng = -3898.8982 E_bond = 1.0795 E_angle = 1.4805 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.4983 -E_coul = 27091.2752 E_long = -31692.2317 Press = -400.8613 -Volume = 11038.6609 ----------------- Step 1945000 ----- CPU = 10583.2109 (sec) ---------------- -TotEng = -3265.6697 KinEng = 658.2277 Temp = 305.0024 -PotEng = -3923.8975 E_bond = 0.5368 E_angle = 1.2174 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.2241 -E_coul = 27028.3227 E_long = -31689.1984 Press = 363.0319 -Volume = 10793.1396 ----------------- Step 1950000 ----- CPU = 10611.1287 (sec) ---------------- -TotEng = -3303.6923 KinEng = 659.0446 Temp = 305.3810 -PotEng = -3962.7369 E_bond = 1.2993 E_angle = 0.8733 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.3106 -E_coul = 27002.6568 E_long = -31694.8769 Press = -118.7128 -Volume = 10727.2248 ----------------- Step 1955000 ----- CPU = 10638.5453 (sec) ---------------- -TotEng = -3310.0862 KinEng = 672.6446 Temp = 311.6828 -PotEng = -3982.7308 E_bond = 1.5408 E_angle = 0.7557 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.6525 -E_coul = 26974.5776 E_long = -31694.2573 Press = 83.5884 -Volume = 10769.8472 ----------------- Step 1960000 ----- CPU = 10665.9763 (sec) ---------------- -TotEng = -3340.7314 KinEng = 646.3661 Temp = 299.5061 -PotEng = -3987.0974 E_bond = 0.4475 E_angle = 0.5082 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.1982 -E_coul = 26983.0039 E_long = -31698.2551 Press = -464.9030 -Volume = 10913.3865 ----------------- Step 1965000 ----- CPU = 10693.1937 (sec) ---------------- -TotEng = -3292.4360 KinEng = 635.1730 Temp = 294.3196 -PotEng = -3927.6089 E_bond = 2.3672 E_angle = 0.3545 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.5113 -E_coul = 27006.8838 E_long = -31695.7257 Press = 237.8672 -Volume = 11017.4316 ----------------- Step 1970000 ----- CPU = 10721.4335 (sec) ---------------- -TotEng = -3327.0402 KinEng = 639.7094 Temp = 296.4216 -PotEng = -3966.7497 E_bond = 2.3892 E_angle = 0.9228 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.1526 -E_coul = 27001.7200 E_long = -31694.9343 Press = -853.8948 -Volume = 10903.0780 ----------------- Step 1975000 ----- CPU = 10748.7986 (sec) ---------------- -TotEng = -3306.1302 KinEng = 612.3967 Temp = 283.7658 -PotEng = -3918.5269 E_bond = 0.3173 E_angle = 0.3563 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.3342 -E_coul = 27088.5416 E_long = -31696.0764 Press = -1107.9987 -Volume = 11177.2929 ----------------- Step 1980000 ----- CPU = 10776.4316 (sec) ---------------- -TotEng = -3261.2720 KinEng = 641.0701 Temp = 297.0521 -PotEng = -3902.3421 E_bond = 1.3948 E_angle = 0.7233 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 666.2835 -E_coul = 27123.6189 E_long = -31694.3626 Press = -1241.0354 -Volume = 11193.4349 ----------------- Step 1985000 ----- CPU = 10803.8179 (sec) ---------------- -TotEng = -3315.3221 KinEng = 636.4179 Temp = 294.8964 -PotEng = -3951.7400 E_bond = 1.7347 E_angle = 0.6400 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.0718 -E_coul = 26992.0020 E_long = -31697.1885 Press = 156.5247 -Volume = 11046.2312 ----------------- Step 1990000 ----- CPU = 10831.2070 (sec) ---------------- -TotEng = -3339.7769 KinEng = 634.6947 Temp = 294.0979 -PotEng = -3974.4716 E_bond = 0.4911 E_angle = 0.6085 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.3525 -E_coul = 26949.4851 E_long = -31693.4088 Press = 350.3066 -Volume = 10911.5848 ----------------- Step 1995000 ----- CPU = 10859.8571 (sec) ---------------- -TotEng = -3313.8312 KinEng = 621.9261 Temp = 288.1814 -PotEng = -3935.7573 E_bond = 0.5607 E_angle = 0.7331 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.6502 -E_coul = 26961.7293 E_long = -31695.4306 Press = 1233.2052 -Volume = 10833.6584 +---------------- Step 1900000 ----- CPU = 20442.1735 (sec) ---------------- +TotEng = -3342.1276 KinEng = 605.2832 Temp = 280.4696 +PotEng = -3947.4108 E_bond = 1.2204 E_angle = 5.0066 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 822.2691 +E_coul = 26887.8379 E_long = -31663.7449 Press = 1524.3238 +Volume = 10842.7961 +---------------- Step 1905000 ----- CPU = 20487.6569 (sec) ---------------- +TotEng = -3263.8352 KinEng = 659.7057 Temp = 305.6873 +PotEng = -3923.5408 E_bond = 0.4352 E_angle = 4.0497 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.2896 +E_coul = 26983.9643 E_long = -31662.2796 Press = 605.4643 +Volume = 10757.6605 +---------------- Step 1910000 ----- CPU = 20534.5276 (sec) ---------------- +TotEng = -3278.4378 KinEng = 652.4514 Temp = 302.3259 +PotEng = -3930.8893 E_bond = 0.6387 E_angle = 5.6283 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.8375 +E_coul = 26969.6103 E_long = -31663.6041 Press = 630.4573 +Volume = 10840.6821 +---------------- Step 1915000 ----- CPU = 20580.5646 (sec) ---------------- +TotEng = -3343.4429 KinEng = 656.9776 Temp = 304.4232 +PotEng = -4000.4206 E_bond = 0.5653 E_angle = 4.7397 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.6075 +E_coul = 26867.8587 E_long = -31664.1918 Press = 206.1717 +Volume = 10921.4460 +---------------- Step 1920000 ----- CPU = 20627.7005 (sec) ---------------- +TotEng = -3325.5846 KinEng = 654.9902 Temp = 303.5023 +PotEng = -3980.5748 E_bond = 2.5867 E_angle = 2.2154 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.6387 +E_coul = 26944.6894 E_long = -31659.7050 Press = -935.2154 +Volume = 10962.6179 +---------------- Step 1925000 ----- CPU = 20679.2824 (sec) ---------------- +TotEng = -3361.2441 KinEng = 610.5524 Temp = 282.9111 +PotEng = -3971.7965 E_bond = 1.6878 E_angle = 1.9786 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.3554 +E_coul = 26923.9847 E_long = -31665.8030 Press = 41.6015 +Volume = 11008.1245 +---------------- Step 1930000 ----- CPU = 20734.2436 (sec) ---------------- +TotEng = -3264.4805 KinEng = 649.0246 Temp = 300.7380 +PotEng = -3913.5051 E_bond = 2.0256 E_angle = 4.3985 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.7447 +E_coul = 27022.2198 E_long = -31665.8937 Press = 76.4740 +Volume = 10883.8729 +---------------- Step 1935000 ----- CPU = 20789.5700 (sec) ---------------- +TotEng = -3335.1813 KinEng = 626.1095 Temp = 290.1198 +PotEng = -3961.2908 E_bond = 2.0371 E_angle = 1.5029 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.0927 +E_coul = 26945.3669 E_long = -31665.2903 Press = -213.0496 +Volume = 11009.2569 +---------------- Step 1940000 ----- CPU = 20845.5176 (sec) ---------------- +TotEng = -3364.2681 KinEng = 604.9479 Temp = 280.3142 +PotEng = -3969.2160 E_bond = 0.6206 E_angle = 4.4551 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.4234 +E_coul = 26912.9664 E_long = -31664.6816 Press = 356.2305 +Volume = 10945.4759 +---------------- Step 1945000 ----- CPU = 20900.1256 (sec) ---------------- +TotEng = -3263.3773 KinEng = 677.7307 Temp = 314.0395 +PotEng = -3941.1080 E_bond = 0.8449 E_angle = 3.6282 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 686.8720 +E_coul = 27033.2333 E_long = -31665.6864 Press = -724.8834 +Volume = 10955.2074 +---------------- Step 1950000 ----- CPU = 20957.1828 (sec) ---------------- +TotEng = -3310.7685 KinEng = 641.2021 Temp = 297.1133 +PotEng = -3951.9706 E_bond = 1.4312 E_angle = 0.8353 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.9138 +E_coul = 27008.4309 E_long = -31662.5817 Press = -1124.8593 +Volume = 11007.5408 +---------------- Step 1955000 ----- CPU = 21012.6710 (sec) ---------------- +TotEng = -3322.0777 KinEng = 668.3289 Temp = 309.6830 +PotEng = -3990.4066 E_bond = 0.7167 E_angle = 4.7117 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.5990 +E_coul = 26876.9239 E_long = -31663.3579 Press = 612.5248 +Volume = 10967.9098 +---------------- Step 1960000 ----- CPU = 21068.0071 (sec) ---------------- +TotEng = -3309.2113 KinEng = 656.1540 Temp = 304.0416 +PotEng = -3965.3653 E_bond = 1.0790 E_angle = 1.1433 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.6968 +E_coul = 26924.3268 E_long = -31663.6113 Press = 172.1668 +Volume = 11090.8842 +---------------- Step 1965000 ----- CPU = 21124.2218 (sec) ---------------- +TotEng = -3286.0807 KinEng = 681.2442 Temp = 315.6676 +PotEng = -3967.3250 E_bond = 1.1179 E_angle = 2.3449 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.7612 +E_coul = 26926.5623 E_long = -31665.1112 Press = 860.9468 +Volume = 10542.8407 +---------------- Step 1970000 ----- CPU = 21179.8181 (sec) ---------------- +TotEng = -3201.5711 KinEng = 674.6630 Temp = 312.6180 +PotEng = -3876.2341 E_bond = 0.3835 E_angle = 3.7961 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.4928 +E_coul = 27053.3884 E_long = -31660.2949 Press = -34.4229 +Volume = 11028.3727 +---------------- Step 1975000 ----- CPU = 21234.1850 (sec) ---------------- +TotEng = -3341.2522 KinEng = 620.8443 Temp = 287.6801 +PotEng = -3962.0965 E_bond = 0.4086 E_angle = 3.3545 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.6069 +E_coul = 26981.5227 E_long = -31661.9892 Press = -786.5663 +Volume = 10967.9502 +---------------- Step 1980000 ----- CPU = 21288.5632 (sec) ---------------- +TotEng = -3356.9101 KinEng = 653.1698 Temp = 302.6588 +PotEng = -4010.0799 E_bond = 2.7772 E_angle = 1.4362 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.8995 +E_coul = 26884.4380 E_long = -31667.6308 Press = -416.6091 +Volume = 11050.0587 +---------------- Step 1985000 ----- CPU = 21338.2313 (sec) ---------------- +TotEng = -3357.1642 KinEng = 647.9748 Temp = 300.2515 +PotEng = -4005.1389 E_bond = 1.4281 E_angle = 3.3403 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.7547 +E_coul = 26893.4688 E_long = -31665.1309 Press = 186.5038 +Volume = 10707.2452 +---------------- Step 1990000 ----- CPU = 21388.8295 (sec) ---------------- +TotEng = -3380.8066 KinEng = 627.8377 Temp = 290.9206 +PotEng = -4008.6443 E_bond = 0.7221 E_angle = 3.1707 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.9034 +E_coul = 26919.1039 E_long = -31665.5444 Press = -1068.4474 +Volume = 11026.7485 +---------------- Step 1995000 ----- CPU = 21441.6154 (sec) ---------------- +TotEng = -3329.7316 KinEng = 637.6888 Temp = 295.4853 +PotEng = -3967.4204 E_bond = 1.1799 E_angle = 2.0628 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.8259 +E_coul = 26970.1476 E_long = -31664.6365 Press = -224.8194 +Volume = 10812.1309 adapt lambda = 0 q1 = -0 q2 = 0 ----------------- Step 2000000 ----- CPU = 10887.3184 (sec) ---------------- -TotEng = -3295.6022 KinEng = 661.1299 Temp = 306.3472 -PotEng = -3956.7321 E_bond = 1.2693 E_angle = 0.8105 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.8149 -E_coul = 26984.9878 E_long = -31693.6146 Press = 627.0608 -Volume = 10755.0226 -Loop time of 10887.3 on 12 procs (12 MPI x 1 OpenMP) for 2000000 steps with 1085 atoms +---------------- Step 2000000 ----- CPU = 21496.8871 (sec) ---------------- +TotEng = -3336.7667 KinEng = 618.0878 Temp = 286.4028 +PotEng = -3954.8545 E_bond = 1.0415 E_angle = 2.3742 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.4424 +E_coul = 26935.2999 E_long = -31666.0124 Press = -137.5629 +Volume = 11143.2691 +Loop time of 21496.9 on 8 procs for 2000000 steps with 1085 atoms -Pair time (%) = 7355.59 (67.5611) -Bond time (%) = 1.49825 (0.0137615) -Kspce time (%) = 1771.67 (16.2728) -Neigh time (%) = 139.298 (1.27945) -Comm time (%) = 611.729 (5.61873) -Outpt time (%) = 0.0604326 (0.000555073) -Other time (%) = 1007.46 (9.25356) +Performance: 8.038 ns/day, 2.986 hours/ns, 93.037 timesteps/s +97.8% CPU use with 8 MPI tasks x 1 OpenMP threads -Nlocal: 90.4167 ave 104 max 78 min -Histogram: 1 1 0 2 3 2 0 2 0 1 -Nghost: 3967.25 ave 4032 max 3903 min -Histogram: 2 1 0 3 0 0 1 2 2 1 -Neighs: 35076 ave 40309 max 29087 min -Histogram: 1 0 1 1 5 0 0 1 1 2 +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 14210 | 15784 | 17215 | 781.2 | 73.42 +Bond | 2.2478 | 2.6697 | 3.2134 | 18.0 | 0.01 +Kspace | 2374.7 | 3809.1 | 5381.5 |1592.6 | 17.72 +Neigh | 329.94 | 330.16 | 330.4 | 1.0 | 1.54 +Comm | 544.24 | 563.67 | 646.58 | 133.0 | 2.62 +Output | 0.096739 | 0.098015 | 0.10628 | 1.0 | 0.00 +Modify | 656.66 | 881.84 | 928.94 | 288.4 | 4.10 +Other | | 125.8 | | | 0.59 -Total # of neighbors = 420912 -Ave neighs/atom = 387.937 -Ave special neighs/atom = 2.00922 -Neighbor list builds = 80745 +Nlocal: 135.625 ave 147 max 129 min +Histogram: 2 1 1 1 0 2 0 0 0 1 +Nghost: 4325.00 ave 4397 max 4285 min +Histogram: 2 1 0 2 1 1 0 0 0 1 +Neighs: 1.25000 ave 7 max 0 min +Histogram: 6 0 0 0 1 0 0 0 0 1 + +Total # of neighbors = 10 +Ave neighs/atom = 0.0092165899 +Ave special neighs/atom = 2.0092166 +Neighbor list builds = 80625 Dangerous builds = 0 # write_restart restart.*.lmp write_data data.*.lmp +System init for write_data ... PPPM initialization ... extracting TIP4P info from pair style - G vector (1/distance) = 0.286206 + using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339) + G vector (1/distance) = 0.2852746 grid = 15 15 15 stencil order = 5 - estimated absolute RMS force accuracy = 0.0142783 - estimated relative force accuracy = 4.29986e-05 - using double precision FFTs - 3d grid and FFT values/proc = 2352 450 + estimated absolute RMS force accuracy = 0.01479583 + estimated relative force accuracy = 4.4557202e-05 + using double precision FFTW3 + 3d grid and FFT values/proc = 2744 512 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12.25 + ghost atom cutoff = 12.25 + binsize = 6.125, bins = 4 4 4 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair lj/cut/coul/long, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (2) pair lj/cut/tip4p/long/soft, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) neighbor class addition, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Total wall time: 6:12:48 From 69f5d840df023b31a6e320a7348f0038d725209e Mon Sep 17 00:00:00 2001 From: Mark Chaimovich Date: Tue, 9 Feb 2021 07:29:38 -0500 Subject: [PATCH 007/249] New pair style lj/relres --- doc/src/Commands_pair.rst | 1 + doc/src/pair_lj_relres.rst | 140 + doc/src/pair_style.rst | 1 + examples/relres/Data.22DMH.in.relres | 37075 +++++++++++++++++++++++++ examples/relres/README | 5 + examples/relres/in.22DMH.relres | 31 + examples/relres/log.relres | 121 + examples/relres/potential.relres | 3619 +++ src/pair_lj_relres.cpp | 769 + src/pair_lj_relres.h | 74 + 10 files changed, 41836 insertions(+) create mode 100644 doc/src/pair_lj_relres.rst create mode 100644 examples/relres/Data.22DMH.in.relres create mode 100644 examples/relres/README create mode 100644 examples/relres/in.22DMH.relres create mode 100644 examples/relres/log.relres create mode 100644 examples/relres/potential.relres create mode 100644 src/pair_lj_relres.cpp create mode 100644 src/pair_lj_relres.h diff --git a/doc/src/Commands_pair.rst b/doc/src/Commands_pair.rst index f5b1ef9b38..21523f421e 100644 --- a/doc/src/Commands_pair.rst +++ b/doc/src/Commands_pair.rst @@ -163,6 +163,7 @@ OPT. * :doc:`lj/long/dipole/long ` * :doc:`lj/long/tip4p/long (o) ` * :doc:`lj/mdf ` + * :doc:`lj/relres ` * :doc:`lj/sdk (gko) ` * :doc:`lj/sdk/coul/long (go) ` * :doc:`lj/sdk/coul/msm (o) ` diff --git a/doc/src/pair_lj_relres.rst b/doc/src/pair_lj_relres.rst new file mode 100644 index 0000000000..26f643402e --- /dev/null +++ b/doc/src/pair_lj_relres.rst @@ -0,0 +1,140 @@ +.. index:: pair_style lj/relres + +pair_style lj/relres command +============================ + +Syntax +"""""" + +.. code-block:: LAMMPS + + pair_style lj/relres Rsi Rso Rci Rco + +* Rsi = inner switching distance - boundary up to which LJ potential of fine-grained model is applied (distance units) +* Rso = outer switching distance - boundary beyond which LJ potential of coarse-grained model is applied (distance units) +* Rci = inner cutoff beyond which force smoothing is applied (distance units) +* Rco = outer cutoff for lj/relres interactions (distance units) + +Examples +"""""""" + +.. code-block:: LAMMPS + + pair_style lj/relres 4.0 5.0 8.0 10.0 + pair_coeff * * 0.5 1.0 0.0 1.0 + pair_coeff 1 1 1.5 1.2 3.0 1.2 3.0 3.5 6.0 7.0 + +Description +""""""""""" + +Style *lj/relres* computes a LJ interaction with RelRes methodology developed by :ref:`Chaimovich at al.` +This methodology applies fine-grained model between near neighbors (up to :math:`r_{si}` boundary) and a simplified coarse-grained model +for far neighbors (beyond :math:`r_{so}` boundary) allowing significant improvement in computational efficiency while preserving correctness +of simulation results. + +.. math:: + + E & = & \left\{\begin{array}{lr} + 4 \epsilon^{FG} \left[ \left(\frac{\sigma^{FG}}{r}\right)^{12} - \left(\frac{\sigma^{FG}}{r}\right)^6 \right]-G_{si}, & r< r_{si} \\ + \sum_{m=0}^{4} C_{sm}\left(r-r_{si}\right)^m-G_{so} , & r_{si}\leq r< r_{so} \\ + 4 \epsilon^{CG} \left[ \left(\frac{\sigma^{CG}}{r}\right)^{12} - \left(\frac{\sigma^{CG}}{r}\right)^6 \right]-G_c, & r_{so}\leq r`. + +.. note:: + + Energy and force resulting from this methodology can be plotted via the + :doc:`pair_write ` command to see the effect. + +In implementation of *lj/relres* style, atoms are grouped in the way that one of the atoms in the group plays the role of a coarse-grained site for the calculation +of interactions beyond :math:`r_{so}` distance while continuing to play the role of a fine-grained site for shorter distances. +This atom must be defined as a different atom type. Other atoms in the group participate in the fine-grained interactions only. + +The following coefficients must be defined for each pair of atom +types via the :doc:`pair_coeff ` command as in the examples +above, or in the data file or restart files read by the +:doc:`read_data ` or :doc:`read_restart ` +commands, or by mixing as will be described below: + +* :math:`\epsilon^{FG}` (energy units) +* :math:`\sigma^{FG}` (distance units) +* :math:`\epsilon^{CG}` (energy units) +* :math:`\sigma^{CG}` (distance units) + +For atom types that are used as fine-grained sites only, :math:`\epsilon^{CG}` must be set to 0 (zero). +For atom types that are used as coarse-grained sites only (if any), :math:`\epsilon^{FG}` must be set to 0 (zero). + +Additional parameters can be defined to specify different :math:`r_{si}`, :math:`r_{so}`, :math:`r_{ci}`, :math:`r_{co}` for a particular set of atom types: + +* :math:`r_{si}` (distance units) +* :math:`r_{so}` (distance units) +* :math:`r_{ci}` (distance units) +* :math:`r_{co}` (distance units) + +These parameters are optional and they are used to override global values defined in the pair_style command. +If this override option is used, all four values must be specified. If not specified, the global values for :math:`r_{si}`, :math:`r_{so}`, :math:`r_{ci}`, and :math:`r_{co}` are used. + +Mixing, shift, table, tail correction, restart, rRESPA info +""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" + +For atom type pairs I,J with I != J, the :math:`\epsilon^{FG}`, :math:`\sigma^{FG}`, :math:`\epsilon^{CG}`, :math:`\sigma^{CG}`, :math:`r_{si}`, :math:`r_{so}`, :math:`r_{ci}`, and :math:`r_{co}` +parameters for this pair style can be mixed, if not defined explicitly. +All parameters are mixed according to the pair_modify mix option. The +default mix value is *geometric*\ , and it is recommended to use with this *lj/relres* style. +See the "pair_modify" command for details. + +This pair style supports the :doc:`pair_modify ` shift +option for the energy of the pair interaction. It is recommended to set this option to *yes*\ . +Otherwise, the shifting constant :math:`G_{c}` is set to zero. Constants :math:`G_{si}` and :math:`G_{so}` are not impacted by this option. + +The :doc:`pair_modify ` table option is not relevant +for this pair style. + +This pair style does not support the :doc:`pair_modify ` +tail option for adding long-range tail corrections to energy and +pressure, since the energy of the pair interaction is smoothed to 0.0 +at the cutoff. + +This pair style writes its information to :doc:`binary restart files `, so pair_style and pair_coeff commands do not need +to be specified in an input script that reads a restart file. + +This pair style can only be used via the *pair* keyword of the +:doc:`run_style respa ` command. It does not support the +*inner*\ , *middle*\ , *outer* keywords. + +---------- + +Restrictions +"""""""""""" +none + +Related commands +"""""""""""""""" + +:doc:`pair_coeff ` + +Default +""""""" + +none + +---------- + +.. _Chaimovich1: + +**(Chaimovich at al.)** A.Chaimovich, C. Peter and K. Kremer, J. Chem. Phys. 143, 243107 +(2015). + +.. _Chaimovich2: + +**(Chaimovich)** M.Chaimovich and A. Chaimovich, J. Chem. Theory Comput. 17, 1045-1059 +(2021). + diff --git a/doc/src/pair_style.rst b/doc/src/pair_style.rst index 524581d2c4..fc66b778a1 100644 --- a/doc/src/pair_style.rst +++ b/doc/src/pair_style.rst @@ -227,6 +227,7 @@ accelerated styles exist. * :doc:`lj/long/dipole/long ` - long-range LJ and long-range point dipoles * :doc:`lj/long/tip4p/long ` - long-range LJ and long-range Coulomb for TIP4P water * :doc:`lj/mdf ` - LJ potential with a taper function +* :doc:`lj/relres ` - LJ using multiscale Relative Resolution (RelRes) methodology :ref:`(Chaimovich) `. * :doc:`lj/sdk ` - LJ for SDK coarse-graining * :doc:`lj/sdk/coul/long ` - LJ for SDK coarse-graining with long-range Coulomb * :doc:`lj/sdk/coul/msm ` - LJ for SDK coarse-graining with long-range Coulomb via MSM diff --git a/examples/relres/Data.22DMH.in.relres b/examples/relres/Data.22DMH.in.relres new file mode 100644 index 0000000000..1767ff729c --- /dev/null +++ b/examples/relres/Data.22DMH.in.relres @@ -0,0 +1,37075 @@ +LAMMPS data file via write_data, version 7 Aug 2019, timestep = 2000000 + +8000 atoms +6 atom types +7000 bonds +1 bond types +9000 angles +1 angle types +5000 dihedrals +2 dihedral types + +3.7421629011908360e-10 6.8257837098808229e-09 xlo xhi +3.7421629011908360e-10 6.8257837098808229e-09 ylo yhi +3.7421629011908360e-10 6.8257837098808229e-09 zlo zhi + +Masses + +1 1.99447e-26 +2 2.32924e-26 +3 2.32924e-26 +4 2.32924e-26 +5 2.49662e-26 +6 2.49662e-26 + +#PairIJ Coeffs # lj/smooth + +#1 1 3.47385e-22 3.8e-10 1.3e-09 1.5e-09 +#1 2 5.33663e-22 3.85214e-10 1.3e-09 1.5e-09 +#1 3 5.33663e-22 3.85214e-10 1.3e-09 1.5e-09 +#1 4 5.33663e-22 3.85214e-10 1.3e-09 1.5e-09 +#1 5 5.91576e-22 3.87918e-10 1.3e-09 1.5e-09 +#1 6 6.49898e-22 3.85214e-10 1.3e-09 1.5e-09 +#2 2 8.19828e-22 3.905e-10 1.3e-09 1.5e-09 +#2 3 8.19828e-22 3.905e-10 1.3e-09 1.5e-09 +#2 4 8.19828e-22 3.905e-10 1.3e-09 1.5e-09 +#2 5 9.08797e-22 3.9324e-10 1.3e-09 1.5e-09 +#2 6 9.98393e-22 3.905e-10 1.3e-09 1.5e-09 +#3 3 8.19828e-22 3.905e-10 1.3e-09 1.5e-09 +#3 4 8.19828e-22 3.905e-10 1.3e-09 1.5e-09 +#3 5 9.08797e-22 3.9324e-10 1.3e-09 1.5e-09 +#3 6 9.98393e-22 3.905e-10 1.3e-09 1.5e-09 +#4 4 8.19828e-22 3.905e-10 1.3e-09 1.5e-09 +#4 5 9.08797e-22 3.9324e-10 1.3e-09 1.5e-09 +#4 6 9.98393e-22 3.905e-10 1.3e-09 1.5e-09 +#5 5 1.00742e-21 3.96e-10 1.3e-09 1.5e-09 +#5 6 1.10674e-21 3.9324e-10 1.3e-09 1.5e-09 +#6 6 1.21585e-21 3.905e-10 1.3e-09 1.5e-09 + +Bond Coeffs # harmonic + +1 180.64 1.526e-10 + +Angle Coeffs # harmonic + +1 4.37705e-19 112.4 + +Dihedral Coeffs # fourier + +1 1 4.6318e-21 3 0 +2 1 1.38954e-20 3 0 + +Atoms # molecular + +3933 492 5 1.0883083618628970e-09 7.7891771967176420e-10 4.3324399999974903e-10 0 1 1 +3932 492 5 1.2361564795837032e-09 6.0278168420536276e-10 5.2513510186192100e-10 0 1 1 +634 80 3 9.1642318989157355e-10 4.9932224432779370e-10 9.3555647083286419e-10 0 -1 1 +633 80 1 1.0303443829230870e-09 5.9665066771523077e-10 9.8534704820157576e-10 0 -1 1 +640 80 4 9.0303177141412456e-10 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/dev/null +++ b/examples/relres/README @@ -0,0 +1,5 @@ +The input script in.22DMH.relres provide example of simulation using Relative Resolution (RelRes) potential. +In this example 2,2-Dimethylhexane is selected as simulated substance to give complete view of the RelRes utilization. + +This script uses data file Data.22DMH.in.relres consisting 8000 molecule of the substance. It also generates RelRes potential for selected atom types. + diff --git a/examples/relres/in.22DMH.relres b/examples/relres/in.22DMH.relres new file mode 100644 index 0000000000..1c0d44433e --- /dev/null +++ b/examples/relres/in.22DMH.relres @@ -0,0 +1,31 @@ +units si +atom_style molecular +boundary p p p +dielectric 1 +special_bonds lj/coul 0.0 0.0 0.5 + +pair_style lj/relres 0.675e-9 .725e-9 1.2e-9 1.4e-9 +bond_style harmonic +angle_style harmonic +dihedral_style fourier +read_data Data.22DMH.in.relres +pair_coeff 6 6 1.21585e-21 0.3905e-9 0 0.3905e-9 0.575e-9 0.625e-9 1.2e-9 1.4e-9 +pair_coeff 4 4 0.819828e-21 0.3905e-9 0 0.3905e-9 0.575e-9 0.625e-9 1.2e-9 1.4e-9 +pair_coeff 2 2 0.819828e-21 0.3905e-9 8.48872E-21 0.3905E-9 0.575e-9 0.625e-9 1.2e-9 1.4e-9 +pair_coeff 5 5 1.00742E-21 0.396E-9 0 0.396E-9 +pair_coeff 3 3 0.819828e-21 0.3905e-9 0 0.3905e-9 +pair_coeff 1 1 0.347385E-21 0.38E-9 20.2372E-21 0.39309E-9 +pair_modify shift yes +neighbor 2.0e-10 bin +neigh_modify every 2 delay 4 check yes + +timestep 1.0e-15 +thermo 100 +thermo_style custom step temp press pe ke etotal epair emol vol +fix 2 all nvt temp 290 290 2.0e-13 + +run 1000 +#write_data Data.22DMH.out.relres pair ij +pair_write 1 1 1201 r 0.2e-9 1.4e-9 potential.relres LJ11 +pair_write 2 2 1201 r 0.2e-9 1.4e-9 potential.relres LJ22 +pair_write 1 2 1201 r 0.2e-9 1.4e-9 potential.relres LJ12 diff --git a/examples/relres/log.relres b/examples/relres/log.relres new file mode 100644 index 0000000000..e723ed0020 --- /dev/null +++ b/examples/relres/log.relres @@ -0,0 +1,121 @@ +LAMMPS (24 Dec 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) + using 1 OpenMP thread(s) per MPI task +units si +atom_style molecular +boundary p p p +dielectric 1 +special_bonds lj/coul 0.0 0.0 0.5 + +pair_style lj/relres 0.675e-9 .725e-9 1.2e-9 1.4e-9 +bond_style harmonic +angle_style harmonic +dihedral_style fourier +read_data Data.22DMH.in.relres +Reading data file ... + orthogonal box = (3.7421629e-10 3.7421629e-10 3.7421629e-10) to (6.8257837e-09 6.8257837e-09 6.8257837e-09) + 1 by 1 by 2 MPI processor grid + reading atoms ... + 8000 atoms + reading velocities ... + 8000 velocities + scanning bonds ... + 4 = max bonds/atom + scanning angles ... + 6 = max angles/atom + scanning dihedrals ... + 3 = max dihedrals/atom + reading bonds ... + 7000 bonds + reading angles ... + 9000 angles + reading dihedrals ... + 5000 dihedrals +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0.5 + special bond factors coul: 0 0 0.5 + 4 = max # of 1-2 neighbors + 4 = max # of 1-3 neighbors + 5 = max # of 1-4 neighbors + 7 = max # of special neighbors + special bonds CPU = 0.003 seconds + read_data CPU = 0.062 seconds +pair_coeff 6 6 1.21585e-21 0.3905e-9 0 0.3905e-9 0.575e-9 0.625e-9 1.2e-9 1.4e-9 +pair_coeff 4 4 0.819828e-21 0.3905e-9 0 0.3905e-9 0.575e-9 0.625e-9 1.2e-9 1.4e-9 +pair_coeff 2 2 0.819828e-21 0.3905e-9 8.48872E-21 0.3905E-9 0.575e-9 0.625e-9 1.2e-9 1.4e-9 +pair_coeff 5 5 1.00742E-21 0.396E-9 0 0.396E-9 +pair_coeff 3 3 0.819828e-21 0.3905e-9 0 0.3905e-9 +pair_coeff 1 1 0.347385E-21 0.38E-9 20.2372E-21 0.39309E-9 +pair_modify shift yes +neighbor 2.0e-10 bin +neigh_modify every 2 delay 4 check yes + +timestep 1.0e-15 +thermo 100 +thermo_style custom step temp press pe ke etotal epair emol vol +fix 2 all nvt temp 290 290 2.0e-13 + +run 1000 +Neighbor list info ... + update every 2 steps, delay 4 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.6e-09 + ghost atom cutoff = 1.6e-09 + binsize = 8e-10, bins = 9 9 9 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/relres, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 19.53 | 19.53 | 19.53 Mbytes +Step Temp Press PotEng KinEng TotEng E_pair E_mol Volume + 0 286.85659 -21390710 2.6345656e-17 4.7519899e-17 7.3865555e-17 -3.3260066e-17 5.9605722e-17 2.685318e-25 + 100 292.25165 10716172 2.5245584e-17 4.841363e-17 7.3659214e-17 -3.2561964e-17 5.7807548e-17 2.685318e-25 + 200 291.6011 48774461 2.4897987e-17 4.8305863e-17 7.320385e-17 -3.3268705e-17 5.8166692e-17 2.685318e-25 + 300 291.50656 37655969 2.4389062e-17 4.8290201e-17 7.2679262e-17 -3.3428236e-17 5.7817297e-17 2.685318e-25 + 400 287.23427 25920755 2.4747225e-17 4.7582464e-17 7.2329689e-17 -3.3065908e-17 5.7813133e-17 2.685318e-25 + 500 288.56911 -9297451 2.4379025e-17 4.7803591e-17 7.2182615e-17 -3.3515426e-17 5.7894451e-17 2.685318e-25 + 600 291.82949 20083719 2.3686904e-17 4.8343696e-17 7.2030599e-17 -3.3468666e-17 5.7155569e-17 2.685318e-25 + 700 290.64445 60535932 2.3704156e-17 4.8147386e-17 7.1851542e-17 -3.3299994e-17 5.700415e-17 2.685318e-25 + 800 293.01243 38119194 2.3163674e-17 4.8539659e-17 7.1703333e-17 -3.3641284e-17 5.6804958e-17 2.685318e-25 + 900 289.1191 32514067 2.3608264e-17 4.7894701e-17 7.1502965e-17 -3.3787865e-17 5.7396129e-17 2.685318e-25 + 1000 292.45834 -714652.68 2.2885394e-17 4.8447871e-17 7.1333265e-17 -3.3864138e-17 5.6749532e-17 2.685318e-25 +Loop time of 7.07676 on 2 procs for 1000 steps with 8000 atoms + +99.7% CPU use with 2 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 5.1275 | 5.1852 | 5.243 | 2.5 | 73.27 +Bond | 1.0056 | 1.0072 | 1.0087 | 0.2 | 14.23 +Neigh | 0.38261 | 0.38263 | 0.38266 | 0.0 | 5.41 +Comm | 0.25513 | 0.31266 | 0.37018 | 10.3 | 4.42 +Output | 0.00042391 | 0.00044036 | 0.00045681 | 0.0 | 0.01 +Modify | 0.14501 | 0.14643 | 0.14785 | 0.4 | 2.07 +Other | | 0.04219 | | | 0.60 + +Nlocal: 4000.00 ave 4000 max 4000 min +Histogram: 2 0 0 0 0 0 0 0 0 0 +Nghost: 13887.5 ave 13896 max 13879 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Neighs: 217142.0 ave 217471 max 216812 min +Histogram: 1 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 434283 +Ave neighs/atom = 54.285375 +Ave special neighs/atom = 5.2500000 +Neighbor list builds = 13 +Dangerous builds = 0 +#write_data Data.22DMH.out.relres pair ij +pair_write 1 1 1201 r 0.2e-9 1.4e-9 potential.relres LJ11 +Creating table file potential.relres with DATE: 2021-02-05 +pair_write 2 2 1201 r 0.2e-9 1.4e-9 potential.relres LJ22 +Appending to table file potential.relres with DATE: 2021-02-05 +pair_write 1 2 1201 r 0.2e-9 1.4e-9 potential.relres LJ12 +Appending to table file potential.relres with DATE: 2021-02-05 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:07 diff --git a/examples/relres/potential.relres b/examples/relres/potential.relres new file mode 100644 index 0000000000..bfa6f7f6ad --- /dev/null +++ b/examples/relres/potential.relres @@ -0,0 +1,3619 @@ +# DATE: 2021-02-05 UNITS: si Created by pair_write +# Pair potential lj/relres for atom types 1 1: i,r,energy,force + +LJ11 +N 1201 R 2e-10 1.4e-09 + +1 2e-10 3.00783439272496e-18 1.82568212753809e-07 +2 2.01e-10 2.83109216446004e-18 1.71050607137954e-07 +3 2.02e-10 2.66547428075049e-18 1.60309848749336e-07 +4 2.03e-10 2.51023216746517e-18 1.5029013050471e-07 +5 2.04e-10 2.36467090098187e-18 1.40939898780872e-07 +6 2.05e-10 2.22814512861905e-18 1.32211510709916e-07 +7 2.06e-10 2.10005531699882e-18 1.2406092056726e-07 +8 2.07e-10 1.97984430056722e-18 1.16447392658059e-07 +9 2.08e-10 1.86699410496813e-18 1.09333238349986e-07 +10 2.09e-10 1.76102302220878e-18 1.0268357511909e-07 +11 2.1e-10 1.66148291658712e-18 9.6466105672872e-08 +12 2.11e-10 1.56795674219671e-18 9.06509153931225e-08 +13 2.12e-10 1.48005625450039e-18 8.52102865021939e-08 +14 2.13e-10 1.39741989998599e-18 8.01185275021614e-08 +15 2.14e-10 1.31971086930111e-18 7.53518165681232e-08 +16 2.15e-10 1.24661530052196e-18 7.08880576962136e-08 +17 2.16e-10 1.17784062035573e-18 6.67067485149188e-08 +18 2.17e-10 1.11311401211791e-18 6.27888587661446e-08 +19 2.18e-10 1.05218100027409e-18 5.91167185511695e-08 +20 2.19e-10 9.94804142200059e-19 5.56739155170256e-08 +21 2.2e-10 9.40761818601312e-19 5.24452002317928e-08 +22 2.21e-10 8.8984711475091e-19 4.94163990634885e-08 +23 2.22e-10 8.41866785359554e-19 4.65743339373318e-08 +24 2.23e-10 7.9664029648908e-19 4.39067484007563e-08 +25 2.24e-10 7.53998938466125e-19 4.14022394751524e-08 +26 2.25e-10 7.13785004250735e-19 3.90501948184203e-08 +27 2.26e-10 6.75851028169843e-19 3.68407347634306e-08 +28 2.27e-10 6.40059080341453e-19 3.47646588348196e-08 +29 2.28e-10 6.06280112495695e-19 3.28133963805112e-08 +30 2.29e-10 5.74393351246815e-19 3.09789609853039e-08 +31 2.3e-10 5.44285735188526e-19 2.92539083620461e-08 +32 2.31e-10 5.15851392476553e-19 2.76312974416104e-08 +33 2.32e-10 4.88991155829125e-19 2.6104654406305e-08 +34 2.33e-10 4.63612112120686e-19 2.46679394327246e-08 +35 2.34e-10 4.39627183968168e-19 2.331551592954e-08 +36 2.35e-10 4.16954740914659e-19 2.20421220735248e-08 +37 2.36e-10 3.95518238003763e-19 2.0842844463372e-08 +38 2.37e-10 3.75245879710827e-19 1.97130937257034e-08 +39 2.38e-10 3.56070307355937e-19 1.86485819212453e-08 +40 2.39e-10 3.37928308269321e-19 1.76453016115564e-08 +41 2.4e-10 3.20760545113633e-19 1.66995064580392e-08 +42 2.41e-10 3.04511303890622e-19 1.58076932353569e-08 +43 2.42e-10 2.89128259272696e-19 1.49665851508782e-08 +44 2.43e-10 2.7456225600391e-19 1.41731163704805e-08 +45 2.44e-10 2.60767105210495e-19 1.3424417659015e-08 +46 2.45e-10 2.4769939454903e-19 1.27178030510412e-08 +47 2.46e-10 2.35318311201394e-19 1.20507574741384e-08 +48 2.47e-10 2.23585476800163e-19 1.14209252532425e-08 +49 2.48e-10 2.12464793436855e-19 1.08260994300907e-08 +50 2.49e-10 2.01922299968684e-19 1.02642118370255e-08 +51 2.5e-10 1.91926037897854e-19 9.73332386915791e-09 +52 2.51e-10 1.82445926151201e-19 9.23161790324619e-09 +53 2.52e-10 1.73453644137606e-19 8.75738931564957e-09 +54 2.53e-10 1.64922522506382e-19 8.30903905539772e-09 +55 2.54e-10 1.56827441072065e-19 7.88506673179594e-09 +56 2.55e-10 1.4914473341008e-19 7.48406417909759e-09 +57 2.56e-10 1.41852097663728e-19 7.10470946363506e-09 +58 2.57e-10 1.34928513136237e-19 6.7457613014326e-09 +59 2.58e-10 1.28354162272372e-19 6.40605385674779e-09 +60 2.59e-10 1.22110357662518e-19 6.08449189421826e-09 +61 2.6e-10 1.16179473728412e-19 5.78004625934579e-09 +62 2.61e-10 1.10544882774045e-19 5.49174966394229e-09 +63 2.62e-10 1.05190895107716e-19 5.21869275490753e-09 +64 2.63e-10 1.00102702962049e-19 4.9600204463164e-09 +65 2.64e-10 9.52663279580474e-20 4.7149284962774e-09 +66 2.65e-10 9.06685718771228e-20 4.48266031139207e-09 +67 2.66e-10 8.62969705215289e-20 4.26250396290834e-09 +68 2.67e-10 8.21397504589929e-20 4.053789399826e-09 +69 2.68e-10 7.81857884614979e-20 3.85588584528906e-09 +70 2.69e-10 7.442457346135e-20 3.66819936359388e-09 +71 2.7e-10 7.08461708598615e-20 3.4901705860602e-09 +72 2.71e-10 6.74411890353096e-20 3.32127258486142e-09 +73 2.72e-10 6.42007479073324e-20 3.16100888469473e-09 +74 2.73e-10 6.1116449424677e-20 3.00891160289772e-09 +75 2.74e-10 5.81803498522693e-20 2.86453970928907e-09 +76 2.75e-10 5.53849337419811e-20 2.72747739763202e-09 +77 2.76e-10 5.2723089479281e-20 2.59733256119418e-09 +78 2.77e-10 5.01880863052127e-20 2.47373536540916e-09 +79 2.78e-10 4.77735527198895e-20 2.35633691113858e-09 +80 2.79e-10 4.54734561799641e-20 2.24480798248924e-09 +81 2.8e-10 4.32820840083618e-20 2.13883787356305e-09 +82 2.81e-10 4.11940254399925e-20 2.03813328890976e-09 +83 2.82e-10 3.92041547322024e-20 1.94241731281552e-09 +84 2.83e-10 3.73076152734177e-20 1.8514284428972e-09 +85 2.84e-10 3.54998046278126e-20 1.76491968378553e-09 +86 2.85e-10 3.37763604578966e-20 1.68265769696948e-09 +87 2.86e-10 3.21331472707122e-20 1.60442200314377e-09 +88 2.87e-10 3.05662439368635e-20 1.53000423365138e-09 +89 2.88e-10 2.9071931934887e-20 1.45920742784453e-09 +90 2.89e-10 2.76466842765454e-20 1.39184537340347e-09 +91 2.9e-10 2.62871550714811e-20 1.32774198685242e-09 +92 2.91e-10 2.49901696923353e-20 1.26673073169788e-09 +93 2.92e-10 2.37527155039261e-20 1.20865407178792e-09 +94 2.93e-10 2.25719331223958e-20 1.15336295765123e-09 +95 2.94e-10 2.14451081724074e-20 1.10071634372465e-09 +96 2.95e-10 2.03696635124883e-20 1.05058073451674e-09 +97 2.96e-10 1.93431519005065e-20 1.00282975788457e-09 +98 2.97e-10 1.83632490730284e-20 9.57343763720941e-10 +99 2.98e-10 1.74277472139508e-20 9.14009446461919e-10 +100 2.99e-10 1.65345487893387e-20 8.72719489928312e-10 +101 3e-10 1.56816607268373e-20 8.33372233112471e-10 +102 3.01e-10 1.48671889193688e-20 7.9587135561202e-10 +103 3.02e-10 1.40893330340816e-20 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5.76975985311703e-22 1.51349580952605e-10 +140 3.39e-10 4.28930283064277e-22 1.44790049841596e-10 +141 3.4e-10 2.87301609755197e-22 1.38513367073899e-10 +142 3.41e-10 1.51813482981841e-22 1.32506901810821e-10 +143 3.42e-10 2.22017530850511e-23 1.26758614424347e-10 +144 3.43e-10 -1.01785973383128e-22 1.21257027398358e-10 +145 3.44e-10 -2.20390881852909e-22 1.15991197735763e-10 +146 3.45e-10 -3.33843471055985e-22 1.10950690789721e-10 +147 3.46e-10 -4.42364048855748e-22 1.06125555441773e-10 +148 3.47e-10 -5.46163203898481e-22 1.01506300554101e-10 +149 3.48e-10 -6.45442254325233e-22 9.70838726272315e-11 +150 3.49e-10 -7.40393674716816e-22 9.2849634598412e-11 +151 3.5e-10 -8.31201502382036e-22 8.87953457195038e-11 +152 3.51e-10 -9.18041724039279e-22 8.49131424567024e-11 +153 3.52e-10 -1.00108264388599e-21 8.11955203575986e-11 +154 3.53e-10 -1.08048523399729e-21 7.76353168341626e-11 +155 3.54e-10 -1.15640346794517e-21 7.42256948130804e-11 +156 3.55e-10 -1.22898463848255e-21 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-5.78840829993794e-17 +1200 1.399e-09 -4.83746172596259e-30 -1.45041122974057e-17 +1201 1.4e-09 0 0 diff --git a/src/pair_lj_relres.cpp b/src/pair_lj_relres.cpp new file mode 100644 index 0000000000..805c1635ef --- /dev/null +++ b/src/pair_lj_relres.cpp @@ -0,0 +1,769 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Mark Chaimovich(RSM) mark.chaimovich@russianschool.com +------------------------------------------------------------------------- */ + +#include +#include +#include +#include "pair_lj_relres.h" +#include "atom.h" +#include "comm.h" +#include "force.h" +#include "neigh_list.h" +#include "memory.h" +#include "error.h" +#include "citeme.h" + +using namespace LAMMPS_NS; + +static const char cite_relres[] = + "RelRes:\n\n" + "@Article{Chaimovich1,\n" + " author = {A. Chaimovich, C. Peter, K. Kremer},\n" + " title = {Relative resolution: A hybrid formalism for fluid mixtures},\n" + " journal = {J.~Chem.~Phys.},\n" + " year = 2015,\n" + " volume = 143,\n" + " pages = {243107}\n" + "@Article{Chaimovich2,\n" + " author = {M. Chaimovich, A. Chaimovich},\n" + " title = {Relative Resolution: A Computationally Efficient Implementation in LAMMPS},\n" + " journal = {J.~Chem.~Theory~Comput.},\n" + " year = 2021,\n" + " volume = 17,\n" + " pages = {1045--1059}\n" + "}\n\n"; + +/* ---------------------------------------------------------------------- */ + +PairLJRelRes::PairLJRelRes(LAMMPS *lmp) : Pair(lmp) +{ + if (lmp->citeme) lmp->citeme->add(cite_relres); + writedata = 1; +} + +/* ---------------------------------------------------------------------- */ + +PairLJRelRes::~PairLJRelRes() +{ + if (allocated) { + memory->destroy(setflag); + memory->destroy(cutsq); + memory->destroy(cutfsq); + + memory->destroy(cut); + memory->destroy(cut_inner); + memory->destroy(cut_inner_sq); + memory->destroy(cutf); + memory->destroy(cutf_inner); + memory->destroy(cutf_inner_sq); + memory->destroy(epsilon); + memory->destroy(sigma); + memory->destroy(epsilonf); + memory->destroy(sigmaf); + memory->destroy(lj1); + memory->destroy(lj2); + memory->destroy(lj3); + memory->destroy(lj4); + memory->destroy(ljsw0); + memory->destroy(ljsw1); + memory->destroy(ljsw2); + memory->destroy(ljsw3); + memory->destroy(ljsw4); + memory->destroy(ljf1); + memory->destroy(ljf2); + memory->destroy(ljf3); + memory->destroy(ljf4); + memory->destroy(ljswf0); + memory->destroy(ljswf1); + memory->destroy(ljswf2); + memory->destroy(ljswf3); + memory->destroy(ljswf4); + memory->destroy(offset); + memory->destroy(offsetsm); + memory->destroy(offsetsp); + } +} + +/* ---------------------------------------------------------------------- */ + +void PairLJRelRes::compute(int eflag, int vflag) +{ + int i,j,ii,jj,inum,jnum,itype,jtype; + double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair; + double rsq,r2inv,r6inv,forcelj,factor_lj; + double r,t,tsq,fskin; + int *ilist,*jlist,*numneigh,**firstneigh; + + evdwl = 0.0; + if (eflag || vflag) ev_setup(eflag,vflag); + else evflag = vflag_fdotr = 0; + + double **x = atom->x; + double **f = atom->f; + int *type = atom->type; + int nlocal = atom->nlocal; + double *special_lj = force->special_lj; + int newton_pair = force->newton_pair; + + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + // loop over neighbors of my atoms + + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + itype = type[i]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + factor_lj = special_lj[sbmask(j)]; + j &= NEIGHMASK; + + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx*delx + dely*dely + delz*delz; + jtype = type[j]; + + if (rsq < cutsq[itype][jtype]) { + r2inv = 1.0/rsq; + if (rsq < cutf_inner_sq[itype][jtype]) { + r6inv = r2inv*r2inv*r2inv; + forcelj = r6inv*(ljf1[itype][jtype]*r6inv-ljf2[itype][jtype]); + } + else + if (rsq < cutfsq[itype][jtype]) { + r = sqrt(rsq); + t = r - cutf_inner[itype][jtype]; + tsq = t*t; + fskin = ljswf1[itype][jtype]+ljswf2[itype][jtype]*t+ + ljswf3[itype][jtype]*tsq+ljswf4[itype][jtype]*tsq*t; + forcelj = fskin*r; + } + else + if (rsq < cut_inner_sq[itype][jtype]) { + r6inv = r2inv*r2inv*r2inv; + forcelj = r6inv*(lj1[itype][jtype]*r6inv-lj2[itype][jtype]); + } + else { + r = sqrt(rsq); + t = r-cut_inner[itype][jtype]; + tsq = t*t; + fskin = ljsw1[itype][jtype]+ljsw2[itype][jtype]*t+ + ljsw3[itype][jtype]*tsq+ljsw4[itype][jtype]*tsq*t; + forcelj = fskin*r; + } + + fpair = factor_lj*forcelj*r2inv; + + f[i][0] += delx*fpair; + f[i][1] += dely*fpair; + f[i][2] += delz*fpair; + if (newton_pair || j < nlocal) { + f[j][0] -= delx*fpair; + f[j][1] -= dely*fpair; + f[j][2] -= delz*fpair; + } + + if (eflag) { + if (rsq < cutf_inner_sq[itype][jtype]) + evdwl = r6inv*(ljf3[itype][jtype]*r6inv- + ljf4[itype][jtype])-offsetsm[itype][jtype]; + else + if (rsq < cutfsq[itype][jtype]) + evdwl = ljswf0[itype][jtype]-ljswf1[itype][jtype]*t- + ljswf2[itype][jtype]*tsq/2.0-ljswf3[itype][jtype]*tsq*t/3.0- + ljswf4[itype][jtype]*tsq*tsq/4.0-offsetsp[itype][jtype]; + else + if (rsq < cut_inner_sq[itype][jtype]) + evdwl = r6inv*(lj3[itype][jtype]*r6inv- + lj4[itype][jtype])-offset[itype][jtype]; + else + evdwl = ljsw0[itype][jtype]-ljsw1[itype][jtype]*t- + ljsw2[itype][jtype]*tsq/2.0-ljsw3[itype][jtype]*tsq*t/3.0- + ljsw4[itype][jtype]*tsq*tsq/4.0-offset[itype][jtype]; + evdwl *= factor_lj; + } + + if (evflag) ev_tally(i,j,nlocal,newton_pair, + evdwl,0.0,fpair,delx,dely,delz); + } + } + } + + if (vflag_fdotr) virial_fdotr_compute(); +} + +/* ---------------------------------------------------------------------- + allocate all arrays +------------------------------------------------------------------------- */ + +void PairLJRelRes::allocate() +{ + allocated = 1; + int n = atom->ntypes; + + memory->create(setflag,n+1,n+1,"pair:setflag"); + for (int i = 1; i <= n; i++) + for (int j = i; j <= n; j++) + setflag[i][j] = 0; + + memory->create(cutsq,n+1,n+1,"pair:cutsq"); + memory->create(cutfsq,n+1,n+1,"pair:cutfsq"); + + memory->create(cut,n+1,n+1,"pair:cut"); + memory->create(cutf,n+1,n+1,"pair:cutf"); + memory->create(cut_inner,n+1,n+1,"pair:cut_inner"); + memory->create(cutf_inner,n+1,n+1,"pair:cutf_inner"); + memory->create(cut_inner_sq,n+1,n+1,"pair:cut_inner_sq"); + memory->create(cutf_inner_sq,n+1,n+1,"pair:cutf_inner_sq"); + memory->create(epsilon,n+1,n+1,"pair:epsilon"); + memory->create(sigma,n+1,n+1,"pair:sigma"); + memory->create(epsilonf,n+1,n+1,"pair:epsilonf"); + memory->create(sigmaf,n+1,n+1,"pair:sigmaf"); + memory->create(lj1,n+1,n+1,"pair:lj1"); + memory->create(lj2,n+1,n+1,"pair:lj2"); + memory->create(lj3,n+1,n+1,"pair:lj3"); + memory->create(lj4,n+1,n+1,"pair:lj4"); + memory->create(ljf1,n+1,n+1,"pair:ljf1"); + memory->create(ljf2,n+1,n+1,"pair:ljf2"); + memory->create(ljf3,n+1,n+1,"pair:ljf3"); + memory->create(ljf4,n+1,n+1,"pair:ljf4"); + memory->create(ljsw0,n+1,n+1,"pair:ljsw0"); + memory->create(ljsw1,n+1,n+1,"pair:ljsw1"); + memory->create(ljsw2,n+1,n+1,"pair:ljsw2"); + memory->create(ljsw3,n+1,n+1,"pair:ljsw3"); + memory->create(ljsw4,n+1,n+1,"pair:ljsw4"); + memory->create(ljswf0,n+1,n+1,"pair:ljswf0"); + memory->create(ljswf1,n+1,n+1,"pair:ljswf1"); + memory->create(ljswf2,n+1,n+1,"pair:ljswf2"); + memory->create(ljswf3,n+1,n+1,"pair:ljswf3"); + memory->create(ljswf4,n+1,n+1,"pair:ljswf4"); + memory->create(offset,n+1,n+1,"pair:offset"); + memory->create(offsetsp,n+1,n+1,"pair:offsetsp"); + memory->create(offsetsm,n+1,n+1,"pair:offsetsm"); +} + +/* ---------------------------------------------------------------------- + global settings +------------------------------------------------------------------------- */ + +void PairLJRelRes::settings(int narg, char **arg) +{ + if (narg != 4) error->all(FLERR,"Illegal pair_style command"); + + cutf_inner_global = utils::numeric(FLERR,arg[0],false,lmp); + cutf_global = utils::numeric(FLERR,arg[1],false,lmp); + cut_inner_global = utils::numeric(FLERR,arg[2],false,lmp); + cut_global = utils::numeric(FLERR,arg[3],false,lmp); + if (cut_inner_global <= 0.0 || cut_inner_global > cut_global) + error->all(FLERR,"Illegal pair_style command"); + if (cutf_inner_global <= 0.0 || cutf_inner_global > cutf_global) + error->all(FLERR,"Illegal pair_style command"); + if (cutf_global > cut_inner_global) + error->all(FLERR,"Illegal pair_style command"); + + // reset cutoffs that have been explicitly set + + if (allocated) { + int i,j; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) + if (setflag[i][j]) { + cut_inner[i][j] = cut_inner_global; + cut[i][j] = cut_global; + cutf_inner[i][j] = cutf_inner_global; + cutf[i][j] = cutf_global; + } + } +} + +/* ---------------------------------------------------------------------- + set coeffs for one or more type pairs +------------------------------------------------------------------------- */ + +void PairLJRelRes::coeff(int narg, char **arg) +{ + if (narg != 6 && narg != 10) + error->all(FLERR,"Incorrect args for pair coefficients"); + if (!allocated) allocate(); + + int ilo,ihi,jlo,jhi; + utils::bounds(FLERR,arg[0],1,atom->ntypes,ilo,ihi,error); + utils::bounds(FLERR,arg[1],1,atom->ntypes,jlo,jhi,error); + + double epsilonf_one = utils::numeric(FLERR,arg[2],false,lmp); + double sigmaf_one = utils::numeric(FLERR,arg[3],false,lmp); + double epsilon_one = utils::numeric(FLERR,arg[4],false,lmp); + double sigma_one = utils::numeric(FLERR,arg[5],false,lmp); + + double cut_inner_one = cut_inner_global; + double cut_one = cut_global; + double cutf_inner_one = cutf_inner_global; + double cutf_one = cutf_global; + + if (narg == 10) { + cutf_inner_one = utils::numeric(FLERR,arg[6],false,lmp); + cutf_one = utils::numeric(FLERR,arg[7],false,lmp); + cut_inner_one = utils::numeric(FLERR,arg[8],false,lmp); + cut_one = utils::numeric(FLERR,arg[9],false,lmp); + } + + if (cut_inner_one <= 0.0 || cut_inner_one > cut_one) + error->all(FLERR,"Incorrect args for pair coefficients"); + if (cutf_inner_one <= 0.0 || cutf_inner_one > cutf_one) + error->all(FLERR,"Incorrect args for pair coefficients"); + if (cutf_one > cut_inner_one) + error->all(FLERR,"Incorrect args for pair coefficients"); + if (epsilon_one == 0.0) { //set cutoff for fg interactions + cut_inner_one = cutf_one; + cut_one = cutf_one; + } + + int count = 0; + for (int i = ilo; i <= ihi; i++) { + for (int j = MAX(jlo,i); j <= jhi; j++) { + epsilon[i][j] = epsilon_one; + sigma[i][j] = sigma_one; + epsilonf[i][j] = epsilonf_one; + sigmaf[i][j] = sigmaf_one; + cut_inner[i][j] = cut_inner_one; + cut[i][j] = cut_one; + cutf_inner[i][j] = cutf_inner_one; + cutf[i][j] = cutf_one; + setflag[i][j] = 1; + count++; + } + } + + if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients"); +} + +/* ---------------------------------------------------------------------- + init for one type pair i,j and corresponding j,i +------------------------------------------------------------------------- */ + +double PairLJRelRes::init_one(int i, int j) +{ double ljswc0,ljswc3,ljswc4; +// mixing rules: +// fg and cg - no mixing; +// fg and fg or fg anf hybrid - mixing fg parameters only +// cg and cg of cg and hybrid - mixing cg parameters only +// hybrid and hybrid - mixing fg and cg parameters + + if (setflag[i][j] == 0) { + if (epsilon[i][i] == 0.0 && epsilonf[j][j] == 0.0 || + epsilonf[i][i] == 0.0 && epsilon[j][j] == 0.0) { //no mixing + epsilon[i][j] = 0.0; + epsilonf[i][j] = 0.0; + sigma[i][j] = mix_distance(sigma[i][i],sigma[j][j]); + sigmaf[i][j] = mix_distance(sigmaf[i][i],sigmaf[j][j]); + cut_inner[i][j] = cutf[i][j] = cutf_inner[i][j] = cut[i][j] = 0.0; + } + else + if (epsilon[i][i] == 0.0 || epsilon[j][j] == 0.0) { // fg only + epsilon[i][j] = 0.0; + sigma[i][j] = mix_distance(sigma[i][i],sigma[j][j]); + epsilonf[i][j] = mix_energy(epsilonf[i][i],epsilonf[j][j], + sigmaf[i][i],sigmaf[j][j]); + sigmaf[i][j] = mix_distance(sigmaf[i][i],sigmaf[j][j]); + cutf_inner[i][j] = mix_distance(cutf_inner[i][i],cutf_inner[j][j]); + cutf[i][j] = mix_distance(cutf[i][i],cutf[j][j]); + cut_inner[i][j] = cutf[i][j]; + cut[i][j] = cutf[i][j]; + } + else + if (epsilonf[i][i] == 0.0 || epsilonf[j][j] == 0.0) { // cg only + epsilonf[i][j] = 0.0; + epsilon[i][j] = mix_energy(epsilon[i][i],epsilon[j][j], + sigma[i][i],sigma[j][j]); + sigma[i][j] = mix_distance(sigma[i][i],sigma[j][j]); + sigmaf[i][j] = mix_distance(sigmaf[i][i],sigmaf[j][j]); + cut_inner[i][j] = mix_distance(cut_inner[i][i],cut_inner[j][j]); + cut[i][j] = mix_distance(cut[i][i],cut[j][j]); + cutf_inner[i][j] = mix_distance(cutf_inner[i][i],cutf_inner[j][j]); + cutf[i][j] = mix_distance(cutf[i][i],cutf[j][j]); + } + else { // fg and cg + epsilon[i][j] = mix_energy(epsilon[i][i],epsilon[j][j], + sigma[i][i],sigma[j][j]); + sigma[i][j] = mix_distance(sigma[i][i],sigma[j][j]); + epsilonf[i][j] = mix_energy(epsilonf[i][i],epsilonf[j][j], + sigmaf[i][i],sigmaf[j][j]); + sigmaf[i][j] = mix_distance(sigmaf[i][i],sigmaf[j][j]); + cut_inner[i][j] = mix_distance(cut_inner[i][i],cut_inner[j][j]); + cut[i][j] = mix_distance(cut[i][i],cut[j][j]); + cutf_inner[i][j] = mix_distance(cutf_inner[i][i],cutf_inner[j][j]); + cutf[i][j] = mix_distance(cutf[i][i],cutf[j][j]); + } + } + + + cut_inner_sq[i][j] = cut_inner[i][j]*cut_inner[i][j]; + cutf_inner_sq[i][j] = cutf_inner[i][j]*cutf_inner[i][j]; + cutfsq[i][j] = cutf[i][j]*cutf[i][j]; + + if (epsilon[i][j] != 0) { // cg or fg+cg (cut coefficients) + lj1[i][j] = 48.0 * epsilon[i][j] * pow(sigma[i][j],12.0); + lj2[i][j] = 24.0 * epsilon[i][j] * pow(sigma[i][j],6.0); + lj3[i][j] = 4.0 * epsilon[i][j] * pow(sigma[i][j],12.0); + lj4[i][j] = 4.0 * epsilon[i][j] * pow(sigma[i][j],6.0); + if (cut_inner[i][j] != cut[i][j]) { + double r6inv = 1.0/pow(cut_inner[i][j],6.0); + double t = cut[i][j] - cut_inner[i][j]; + double tsq = t*t; + double ratio = sigma[i][j] / cut_inner[i][j]; + ljsw0[i][j] = 4.0*epsilon[i][j]*(pow(ratio,12.0) - pow(ratio,6.0)); + ljsw1[i][j] = r6inv*(lj1[i][j]*r6inv-lj2[i][j]) / cut_inner[i][j]; + ljsw2[i][j] = -r6inv * (13.0*lj1[i][j]*r6inv - 7.0*lj2[i][j]) / + cut_inner_sq[i][j]; + ljsw3[i][j] = -(3.0/tsq) * (ljsw1[i][j] + 2.0/3.0*ljsw2[i][j]*t); + ljsw4[i][j] = -1.0/(3.0*tsq) * (ljsw2[i][j] + 2.0*ljsw3[i][j]*t); + if (offset_flag) + offset[i][j] = ljsw0[i][j] - ljsw1[i][j]*t - ljsw2[i][j]*tsq/2.0 - + ljsw3[i][j]*tsq*t/3.0 - ljsw4[i][j]*tsq*tsq/4.0; + else offset[i][j] = 0.0; + } + else { + ljsw0[i][j] = 0.0; + ljsw1[i][j] = 0.0; + ljsw2[i][j] = 0.0; + ljsw3[i][j] = 0.0; + ljsw4[i][j] = 0.0; + double ratio = sigma[i][j] / cut_inner[i][j]; + if (offset_flag) + offset[i][j] = 4.0*epsilon[i][j]*(pow(ratio,12.0) - pow(ratio,6.0)); + else offset[i][j] = 0.0; + } + } + else { + ljsw0[i][j] = 0.0; + ljsw1[i][j] = 0.0; + ljsw2[i][j] = 0.0; + ljsw3[i][j] = 0.0; + ljsw4[i][j] = 0.0; + lj1[i][j] = 0.0; + lj2[i][j] = 0.0; + lj3[i][j] = 0.0; + lj4[i][j] = 0.0; + offset[i][j] = 0.0; + } + + if (epsilonf[i][j] != 0 ) { // fg (cut=cutf coefficients) + ljf1[i][j] = 48.0 * epsilonf[i][j] * pow(sigmaf[i][j],12.0); + ljf2[i][j] = 24.0 * epsilonf[i][j] * pow(sigmaf[i][j],6.0); + ljf3[i][j] = 4.0 * epsilonf[i][j] * pow(sigmaf[i][j],12.0); + ljf4[i][j] = 4.0 * epsilonf[i][j] * pow(sigmaf[i][j],6.0); + if (cutf_inner[i][j] != cutf[i][j]) { + double r6inv = 1.0/pow(cutf_inner[i][j],6.0); + double t = cutf[i][j] - cutf_inner[i][j]; + double tsq = t*t; + double ratio = sigmaf[i][j] / cutf_inner[i][j]; + ljswf0[i][j] = 4.0*epsilonf[i][j]*(pow(ratio,12.0) - pow(ratio,6.0)); + ljswf1[i][j] = r6inv*(ljf1[i][j]*r6inv-ljf2[i][j]) / cutf_inner[i][j]; + ljswf2[i][j] = -r6inv * (13.0*ljf1[i][j]*r6inv - 7.0*ljf2[i][j]) / + cutf_inner_sq[i][j]; + ljswf3[i][j] = -(3.0/tsq) * (ljswf1[i][j] + 2.0/3.0*ljswf2[i][j]*t); + ljswf4[i][j] = -1.0/(3.0*tsq) * (ljswf2[i][j] + 2.0*ljswf3[i][j]*t); + offsetsp[i][j] = ljswf0[i][j] - ljswf1[i][j]*t - ljswf2[i][j]*tsq/2.0- + ljswf3[i][j]*tsq*t/3.0 - ljswf4[i][j]*tsq*tsq/4.0; + } + else { + ljswf0[i][j] = 0.0; + ljswf1[i][j] = 0.0; + ljswf2[i][j] = 0.0; + ljswf3[i][j] = 0.0; + ljswf4[i][j] = 0.0; + double ratio = sigmaf[i][j] / cutf_inner[i][j]; + offsetsp[i][j] = 4.0*epsilonf[i][j]*(pow(ratio,12.0) - pow(ratio,6.0)); + } + } + else { + ljswf0[i][j] = 0.0; + ljswf1[i][j] = 0.0; + ljswf2[i][j] = 0.0; + ljswf3[i][j] = 0.0; + ljswf4[i][j] = 0.0; + ljf4[i][j] = 0.0; + ljf1[i][j] = 0.0; + ljf2[i][j] = 0.0; + ljf3[i][j] = 0.0; + offsetsp[i][j] = 0.0; + } + + if (epsilon[i][j] != 0) { // cg or fg+cg (cutf coefficients) + if (cutf_inner[i][j] != cutf[i][j]) { + double r2inv = 1.0/pow(cutf[i][j],2.0); + double r6inv = r2inv * r2inv * r2inv; + double t = cutf[i][j] - cutf_inner[i][j]; + double tsq = t*t; + double tsqinv = 1.0/tsq; + double ratio = sigma[i][j] / cutf[i][j]; + double Et = 4.0 * epsilon[i][j] * (pow(ratio,12.0) - pow(ratio,6.0)); + double Ft = r6inv * (lj1[i][j] * r6inv - lj2[i][j]) / cutf[i][j]; + double dFt = -r6inv * (13.0*lj1[i][j]*r6inv - 7.0*lj2[i][j]) * r2inv; + double A = Ft + dFt * t / 3.0; + + ljswc3 = 3.0 * A * tsqinv; + ljswc4 = -(2.0 * Ft + dFt * t) * tsqinv / t; + ljswc0 = Et + ljswc3 * t * tsq /3.0 + ljswc4 * tsq * tsq / 4.0; + offsetsm[i][j] = ljswc0; + } + else { + ljswc0 = 0.0; + ljswc3 = 0.0; + ljswc4 = 0.0; + double ratio = sigma[i][j] / cutf_inner[i][j]; + offsetsm[i][j] = 4.0*epsilon[i][j]*(pow(ratio,12.0) - pow(ratio,6.0)); + } + } + else { + ljswc0 = 0.0; + ljswc3 = 0.0; + ljswc4 = 0.0; + offsetsm[i][j] = 0.0; + } +// combine cutf coefficients + ljswf0[i][j] += ljswc0; + ljswf3[i][j] += ljswc3; + ljswf4[i][j] += ljswc4; + +// combine shifting constants + offsetsp[i][j] += offset[i][j]; + offsetsm[i][j] = offsetsp[i][j] - offsetsm[i][j]; + + if (i !=j) { + cut[j][i] = cut[i][j]; + cutsq[j][i] = cutsq[i][j]; + cutf[j][i] = cutf[i][j]; + cutfsq[j][i] = cutfsq[i][j]; + cut_inner[j][i] = cut_inner[i][j]; + cut_inner_sq[j][i] = cut_inner_sq[i][j]; + cutf_inner[j][i] = cutf_inner[i][j]; + cutf_inner_sq[j][i] = cutf_inner_sq[i][j]; + lj1[j][i] = lj1[i][j]; + lj2[j][i] = lj2[i][j]; + lj3[j][i] = lj3[i][j]; + lj4[j][i] = lj4[i][j]; + ljsw0[j][i] = ljsw0[i][j]; + ljsw1[j][i] = ljsw1[i][j]; + ljsw2[j][i] = ljsw2[i][j]; + ljsw3[j][i] = ljsw3[i][j]; + ljsw4[j][i] = ljsw4[i][j]; + offset[j][i] = offset[i][j]; + ljf1[j][i] = ljf1[i][j]; + ljf2[j][i] = ljf2[i][j]; + ljf3[j][i] = ljf3[i][j]; + ljf4[j][i] = ljf4[i][j]; + ljswf0[j][i] = ljswf0[i][j]; + ljswf1[j][i] = ljswf1[i][j]; + ljswf2[j][i] = ljswf2[i][j]; + ljswf3[j][i] = ljswf3[i][j]; + ljswf4[j][i] = ljswf4[i][j]; + offsetsp[j][i] = offsetsp[i][j]; + offsetsm[j][i] = offsetsm[i][j]; + } + + return cut[i][j]; +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairLJRelRes::write_restart(FILE *fp) +{ + write_restart_settings(fp); + + int i,j; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) { + fwrite(&setflag[i][j],sizeof(int),1,fp); + if (setflag[i][j]) { + fwrite(&epsilonf[i][j],sizeof(double),1,fp); + fwrite(&sigmaf[i][j],sizeof(double),1,fp); + fwrite(&epsilon[i][j],sizeof(double),1,fp); + fwrite(&sigma[i][j],sizeof(double),1,fp); + fwrite(&cutf_inner[i][j],sizeof(double),1,fp); + fwrite(&cutf[i][j],sizeof(double),1,fp); + fwrite(&cut_inner[i][j],sizeof(double),1,fp); + fwrite(&cut[i][j],sizeof(double),1,fp); + } + } +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairLJRelRes::read_restart(FILE *fp) +{ + read_restart_settings(fp); + allocate(); + + int i,j; + int me = comm->me; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) { + if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp); + MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); + if (setflag[i][j]) { + if (me == 0) { + fread(&epsilonf[i][j],sizeof(double),1,fp); + fread(&sigmaf[i][j],sizeof(double),1,fp); + fread(&epsilon[i][j],sizeof(double),1,fp); + fread(&sigma[i][j],sizeof(double),1,fp); + fread(&cutf_inner[i][j],sizeof(double),1,fp); + fread(&cutf[i][j],sizeof(double),1,fp); + fread(&cut_inner[i][j],sizeof(double),1,fp); + fread(&cut[i][j],sizeof(double),1,fp); + } + MPI_Bcast(&epsilonf[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&sigmaf[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&epsilon[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&sigma[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cutf_inner[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cutf[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_inner[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut[i][j],1,MPI_DOUBLE,0,world); + } + } +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairLJRelRes::write_restart_settings(FILE *fp) +{ + fwrite(&cutf_inner_global,sizeof(double),1,fp); + fwrite(&cutf_global,sizeof(double),1,fp); + fwrite(&cut_inner_global,sizeof(double),1,fp); + fwrite(&cut_global,sizeof(double),1,fp); + fwrite(&offset_flag,sizeof(int),1,fp); + fwrite(&mix_flag,sizeof(int),1,fp); +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairLJRelRes::read_restart_settings(FILE *fp) +{ + int me = comm->me; + if (me == 0) { + fread(&cutf_inner_global,sizeof(double),1,fp); + fread(&cutf_global,sizeof(double),1,fp); + fread(&cut_inner_global,sizeof(double),1,fp); + fread(&cut_global,sizeof(double),1,fp); + fread(&offset_flag,sizeof(int),1,fp); + fread(&mix_flag,sizeof(int),1,fp); + } + MPI_Bcast(&cutf_inner_global,1,MPI_DOUBLE,0,world); + MPI_Bcast(&cutf_global,1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_inner_global,1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_global,1,MPI_DOUBLE,0,world); + MPI_Bcast(&offset_flag,1,MPI_INT,0,world); + MPI_Bcast(&mix_flag,1,MPI_INT,0,world); +} + +/* ---------------------------------------------------------------------- + proc 0 writes to data file +------------------------------------------------------------------------- */ + +void PairLJRelRes::write_data(FILE *fp) +{ + for (int i = 1; i <= atom->ntypes; i++) + fprintf(fp,"%d %g %g %g %g\n",i,epsilonf[i][i],sigmaf[i][i], + epsilon[i][i],sigma[i][i]); +} + +/* ---------------------------------------------------------------------- + proc 0 writes all pairs to data file +------------------------------------------------------------------------- */ + +void PairLJRelRes::write_data_all(FILE *fp) +{ + for (int i = 1; i <= atom->ntypes; i++) + for (int j = i; j <= atom->ntypes; j++) + fprintf(fp,"%d %d %g %g %g %g %g %g %g %g\n",i,j, + epsilonf[i][j],sigmaf[i][j],epsilon[i][j],sigma[i][j], + cutf_inner[i][j],cutf[i][j],cut_inner[i][j],cut[i][j]); +} + +/* ---------------------------------------------------------------------- */ +double PairLJRelRes::single(int i, int j, int itype, int jtype, double rsq, + double factor_coul, double factor_lj, + double &fforce) +{ + double r2inv,r6inv,forcelj,philj,r,t,tsq,fskin; + + r2inv = 1.0/rsq; + if (rsq < cutf_inner_sq[itype][jtype]) { + r6inv = r2inv*r2inv*r2inv; + forcelj = r6inv*(ljf1[itype][jtype]*r6inv-ljf2[itype][jtype]); + } + else + if (rsq < cutfsq[itype][jtype]) { + r = sqrt(rsq); + t = r - cutf_inner[itype][jtype]; + tsq = t*t; + fskin = ljswf1[itype][jtype]+ljswf2[itype][jtype]*t+ + ljswf3[itype][jtype]*tsq+ljswf4[itype][jtype]*tsq*t; + forcelj = fskin*r; + } + else + if (rsq < cut_inner_sq[itype][jtype]) { + r6inv = r2inv*r2inv*r2inv; + forcelj = r6inv * (lj1[itype][jtype]*r6inv-lj2[itype][jtype]); + } + else { + r = sqrt(rsq); + t = r - cut_inner[itype][jtype]; + tsq = t*t; + fskin = ljsw1[itype][jtype] + ljsw2[itype][jtype]*t + + ljsw3[itype][jtype]*tsq + ljsw4[itype][jtype]*tsq*t; + forcelj = fskin*r; + } + fforce = factor_lj*forcelj*r2inv; + + if (rsq < cutf_inner_sq[itype][jtype]) + philj = r6inv*(ljf3[itype][jtype]*r6inv- + ljf4[itype][jtype])-offsetsm[itype][jtype]; + else + if (rsq < cutfsq[itype][jtype]) + philj = ljswf0[itype][jtype]-ljswf1[itype][jtype]*t- + ljswf2[itype][jtype]*tsq/2.0-ljswf3[itype][jtype]*tsq*t/3.0- + ljswf4[itype][jtype]*tsq*tsq/4.0-offsetsp[itype][jtype]; + else + if (rsq < cut_inner_sq[itype][jtype]) + philj = r6inv * (lj3[itype][jtype]*r6inv - lj4[itype][jtype]) - + offset[itype][jtype]; + else + philj = ljsw0[itype][jtype] - ljsw1[itype][jtype]*t - + ljsw2[itype][jtype]*tsq/2.0 - ljsw3[itype][jtype]*tsq*t/3.0 - + ljsw4[itype][jtype]*tsq*tsq/4.0 - offset[itype][jtype]; + + return factor_lj*philj; +} diff --git a/src/pair_lj_relres.h b/src/pair_lj_relres.h new file mode 100644 index 0000000000..6265c519fa --- /dev/null +++ b/src/pair_lj_relres.h @@ -0,0 +1,74 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS + +PairStyle(lj/relres,PairLJRelRes) + +#else + +#ifndef LMP_PAIR_LJ_RELRES_H +#define LMP_PAIR_LJ_RELRES_H + +#include "pair.h" + +namespace LAMMPS_NS { + +class PairLJRelRes : public Pair { + public: + PairLJRelRes(class LAMMPS *); + virtual ~PairLJRelRes(); + virtual void compute(int, int); + void settings(int, char **); + void coeff(int, char **); + double init_one(int, int); + void write_restart(FILE *); + void read_restart(FILE *); + void write_restart_settings(FILE *); + void read_restart_settings(FILE *); + void write_data(FILE *); + void write_data_all(FILE *); + double single(int, int, int, int, double, double, double, double &); + + protected: + double cut_inner_global, cut_global, cutf_inner_global, cutf_global; + double **cut,**cut_inner,**cut_inner_sq,**cutf,**cutfsq,**cutf_inner,**cutf_inner_sq; + double **epsilon,**sigma; + double **epsilonf,**sigmaf; + double **lj1,**lj2,**lj3,**lj4; + double **ljf1,**ljf2,**ljf3,**ljf4; + double **ljsw0,**ljsw1,**ljsw2,**ljsw3,**ljsw4; + double **ljswf0,**ljswf1,**ljswf2,**ljswf3,**ljswf4; + double **offset,**offsetsp,**offsetsm; + + void allocate(); +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +*/ From 0687ac79c6282dd5e3ace6185ad4fc68d57cfae1 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 9 Feb 2021 08:27:07 -0500 Subject: [PATCH 008/249] fix LaTeX typesetting of equation that was broken with MathJax and pdfLaTeX --- doc/src/pair_lj_relres.rst | 5 ++--- 1 file changed, 2 insertions(+), 3 deletions(-) diff --git a/doc/src/pair_lj_relres.rst b/doc/src/pair_lj_relres.rst index 26f643402e..4efd7901b8 100644 --- a/doc/src/pair_lj_relres.rst +++ b/doc/src/pair_lj_relres.rst @@ -34,13 +34,12 @@ of simulation results. .. math:: - E & = & \left\{\begin{array}{lr} + E = \left\{\begin{array}{lr} 4 \epsilon^{FG} \left[ \left(\frac{\sigma^{FG}}{r}\right)^{12} - \left(\frac{\sigma^{FG}}{r}\right)^6 \right]-G_{si}, & r< r_{si} \\ \sum_{m=0}^{4} C_{sm}\left(r-r_{si}\right)^m-G_{so} , & r_{si}\leq r< r_{so} \\ 4 \epsilon^{CG} \left[ \left(\frac{\sigma^{CG}}{r}\right)^{12} - \left(\frac{\sigma^{CG}}{r}\right)^6 \right]-G_c, & r_{so}\leq r Date: Tue, 9 Feb 2021 08:27:19 -0500 Subject: [PATCH 009/249] update false positives for added docs --- doc/utils/sphinx-config/false_positives.txt | 6 ++++++ 1 file changed, 6 insertions(+) diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index 21582f11f1..78f2bc0bc6 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -384,6 +384,7 @@ CGDNA cgs cgsdk CGSDK +Chaimovich Chalopin Champaign charmm @@ -2609,10 +2610,12 @@ Rappe Ravelo rc Rc +Rci Rcm rcmax Rcmx Rcmy +Rco Rcut rcutfac rdc @@ -2639,6 +2642,7 @@ Reinders reinit relaxbox relink +relres relTol remappings remd @@ -2750,6 +2754,8 @@ rozero Rperp Rr rRESPA +Rsi +Rso Rspace rsq rst From 29eb7006155f3ad46821770d9aa345e60a1c47cd Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 9 Feb 2021 08:27:29 -0500 Subject: [PATCH 010/249] whitespace --- doc/src/pair_lj_relres.rst | 28 ++++++++++++++-------------- 1 file changed, 14 insertions(+), 14 deletions(-) diff --git a/doc/src/pair_lj_relres.rst b/doc/src/pair_lj_relres.rst index 4efd7901b8..c0d3ae0103 100644 --- a/doc/src/pair_lj_relres.rst +++ b/doc/src/pair_lj_relres.rst @@ -11,7 +11,7 @@ Syntax pair_style lj/relres Rsi Rso Rci Rco * Rsi = inner switching distance - boundary up to which LJ potential of fine-grained model is applied (distance units) -* Rso = outer switching distance - boundary beyond which LJ potential of coarse-grained model is applied (distance units) +* Rso = outer switching distance - boundary beyond which LJ potential of coarse-grained model is applied (distance units) * Rci = inner cutoff beyond which force smoothing is applied (distance units) * Rco = outer cutoff for lj/relres interactions (distance units) @@ -28,8 +28,8 @@ Description """"""""""" Style *lj/relres* computes a LJ interaction with RelRes methodology developed by :ref:`Chaimovich at al.` -This methodology applies fine-grained model between near neighbors (up to :math:`r_{si}` boundary) and a simplified coarse-grained model -for far neighbors (beyond :math:`r_{so}` boundary) allowing significant improvement in computational efficiency while preserving correctness +This methodology applies fine-grained model between near neighbors (up to :math:`r_{si}` boundary) and a simplified coarse-grained model +for far neighbors (beyond :math:`r_{so}` boundary) allowing significant improvement in computational efficiency while preserving correctness of simulation results. .. math:: @@ -41,10 +41,10 @@ of simulation results. \sum_{m=0}^{4} C_{cm}\left(r-r_{ci}\right)^m -G_c, & r_{ci}\leq r< r_{co} \\ 0, & r\geq r_{co}\end{array}\right. -Between :math:`r_{si}` and :math:`r_{so}` the polynomial smoothing is applied in a way that the force and its 1st derivative are not discontinued -at switching between fine- and coarse-grained potentials (between :math:`r_{si}` and :math:`r_{so}`) and at cutoff (between :math:`r_{ci}` and :math:`r_{co}`). -The corresponding polynomial coefficients :math:`C_{sm}` and :math:`C_{cm}` and shifting constants :math:`G_{si}`, :math:`G_{so}` and :math:`G_{c}` are computed by LAMMPS accordingly. -To avoid smoothing, the inner switching distance :math:`r_{si}` parameter should be set equal to the outer switching distance :math:`r_{so}` parameter +Between :math:`r_{si}` and :math:`r_{so}` the polynomial smoothing is applied in a way that the force and its 1st derivative are not discontinued +at switching between fine- and coarse-grained potentials (between :math:`r_{si}` and :math:`r_{so}`) and at cutoff (between :math:`r_{ci}` and :math:`r_{co}`). +The corresponding polynomial coefficients :math:`C_{sm}` and :math:`C_{cm}` and shifting constants :math:`G_{si}`, :math:`G_{so}` and :math:`G_{c}` are computed by LAMMPS accordingly. +To avoid smoothing, the inner switching distance :math:`r_{si}` parameter should be set equal to the outer switching distance :math:`r_{so}` parameter (:math:`r_{si}=r_{so}`). Similarly, to avoid smoothing at cutoff, inner and outer cutoff parameters should be set equal (:math:`r_{ci}=r_{co}`). Details can be found in :ref:`(Chaimovich) `. @@ -53,8 +53,8 @@ Details can be found in :ref:`(Chaimovich) `. Energy and force resulting from this methodology can be plotted via the :doc:`pair_write ` command to see the effect. -In implementation of *lj/relres* style, atoms are grouped in the way that one of the atoms in the group plays the role of a coarse-grained site for the calculation -of interactions beyond :math:`r_{so}` distance while continuing to play the role of a fine-grained site for shorter distances. +In implementation of *lj/relres* style, atoms are grouped in the way that one of the atoms in the group plays the role of a coarse-grained site for the calculation +of interactions beyond :math:`r_{so}` distance while continuing to play the role of a fine-grained site for shorter distances. This atom must be defined as a different atom type. Other atoms in the group participate in the fine-grained interactions only. The following coefficients must be defined for each pair of atom @@ -68,7 +68,7 @@ commands, or by mixing as will be described below: * :math:`\epsilon^{CG}` (energy units) * :math:`\sigma^{CG}` (distance units) -For atom types that are used as fine-grained sites only, :math:`\epsilon^{CG}` must be set to 0 (zero). +For atom types that are used as fine-grained sites only, :math:`\epsilon^{CG}` must be set to 0 (zero). For atom types that are used as coarse-grained sites only (if any), :math:`\epsilon^{FG}` must be set to 0 (zero). Additional parameters can be defined to specify different :math:`r_{si}`, :math:`r_{so}`, :math:`r_{ci}`, :math:`r_{co}` for a particular set of atom types: @@ -78,7 +78,7 @@ Additional parameters can be defined to specify different :math:`r_{si}`, :math: * :math:`r_{ci}` (distance units) * :math:`r_{co}` (distance units) -These parameters are optional and they are used to override global values defined in the pair_style command. +These parameters are optional and they are used to override global values defined in the pair_style command. If this override option is used, all four values must be specified. If not specified, the global values for :math:`r_{si}`, :math:`r_{so}`, :math:`r_{ci}`, and :math:`r_{co}` are used. Mixing, shift, table, tail correction, restart, rRESPA info @@ -87,11 +87,11 @@ Mixing, shift, table, tail correction, restart, rRESPA info For atom type pairs I,J with I != J, the :math:`\epsilon^{FG}`, :math:`\sigma^{FG}`, :math:`\epsilon^{CG}`, :math:`\sigma^{CG}`, :math:`r_{si}`, :math:`r_{so}`, :math:`r_{ci}`, and :math:`r_{co}` parameters for this pair style can be mixed, if not defined explicitly. All parameters are mixed according to the pair_modify mix option. The -default mix value is *geometric*\ , and it is recommended to use with this *lj/relres* style. -See the "pair_modify" command for details. +default mix value is *geometric*\ , and it is recommended to use with this *lj/relres* style. +See the "pair_modify" command for details. This pair style supports the :doc:`pair_modify ` shift -option for the energy of the pair interaction. It is recommended to set this option to *yes*\ . +option for the energy of the pair interaction. It is recommended to set this option to *yes*\ . Otherwise, the shifting constant :math:`G_{c}` is set to zero. Constants :math:`G_{si}` and :math:`G_{so}` are not impacted by this option. The :doc:`pair_modify ` table option is not relevant From 9e25dff8b854284f71b15a85fe4d7960ae20b954 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 9 Feb 2021 08:42:03 -0500 Subject: [PATCH 011/249] do not include generated files in git repo --- examples/relres/potential.relres | 3619 ------------------------------ 1 file changed, 3619 deletions(-) delete mode 100644 examples/relres/potential.relres diff --git a/examples/relres/potential.relres b/examples/relres/potential.relres deleted file mode 100644 index bfa6f7f6ad..0000000000 --- a/examples/relres/potential.relres +++ /dev/null @@ -1,3619 +0,0 @@ -# DATE: 2021-02-05 UNITS: si Created by pair_write -# Pair potential lj/relres for atom types 1 1: i,r,energy,force - -LJ11 -N 1201 R 2e-10 1.4e-09 - -1 2e-10 3.00783439272496e-18 1.82568212753809e-07 -2 2.01e-10 2.83109216446004e-18 1.71050607137954e-07 -3 2.02e-10 2.66547428075049e-18 1.60309848749336e-07 -4 2.03e-10 2.51023216746517e-18 1.5029013050471e-07 -5 2.04e-10 2.36467090098187e-18 1.40939898780872e-07 -6 2.05e-10 2.22814512861905e-18 1.32211510709916e-07 -7 2.06e-10 2.10005531699882e-18 1.2406092056726e-07 -8 2.07e-10 1.97984430056722e-18 1.16447392658059e-07 -9 2.08e-10 1.86699410496813e-18 1.09333238349986e-07 -10 2.09e-10 1.76102302220878e-18 1.0268357511909e-07 -11 2.1e-10 1.66148291658712e-18 9.6466105672872e-08 -12 2.11e-10 1.56795674219671e-18 9.06509153931225e-08 -13 2.12e-10 1.48005625450039e-18 8.52102865021939e-08 -14 2.13e-10 1.39741989998599e-18 8.01185275021614e-08 -15 2.14e-10 1.31971086930111e-18 7.53518165681232e-08 -16 2.15e-10 1.24661530052196e-18 7.08880576962136e-08 -17 2.16e-10 1.17784062035573e-18 6.67067485149188e-08 -18 2.17e-10 1.11311401211791e-18 6.27888587661446e-08 -19 2.18e-10 1.05218100027409e-18 5.91167185511695e-08 -20 2.19e-10 9.94804142200059e-19 5.56739155170256e-08 -21 2.2e-10 9.40761818601312e-19 5.24452002317928e-08 -22 2.21e-10 8.8984711475091e-19 4.94163990634885e-08 -23 2.22e-10 8.41866785359554e-19 4.65743339373318e-08 -24 2.23e-10 7.9664029648908e-19 4.39067484007563e-08 -25 2.24e-10 7.53998938466125e-19 4.14022394751524e-08 -26 2.25e-10 7.13785004250735e-19 3.90501948184203e-08 -27 2.26e-10 6.75851028169843e-19 3.68407347634306e-08 -28 2.27e-10 6.40059080341453e-19 3.47646588348196e-08 -29 2.28e-10 6.06280112495695e-19 3.28133963805112e-08 -30 2.29e-10 5.74393351246815e-19 3.09789609853039e-08 -31 2.3e-10 5.44285735188526e-19 2.92539083620461e-08 -32 2.31e-10 5.15851392476553e-19 2.76312974416104e-08 -33 2.32e-10 4.88991155829125e-19 2.6104654406305e-08 -34 2.33e-10 4.63612112120686e-19 2.46679394327246e-08 -35 2.34e-10 4.39627183968168e-19 2.331551592954e-08 -36 2.35e-10 4.16954740914659e-19 2.20421220735248e-08 -37 2.36e-10 3.95518238003763e-19 2.0842844463372e-08 -38 2.37e-10 3.75245879710827e-19 1.97130937257034e-08 -39 2.38e-10 3.56070307355937e-19 1.86485819212453e-08 -40 2.39e-10 3.37928308269321e-19 1.76453016115564e-08 -41 2.4e-10 3.20760545113633e-19 1.66995064580392e-08 -42 2.41e-10 3.04511303890622e-19 1.58076932353569e-08 -43 2.42e-10 2.89128259272696e-19 1.49665851508782e-08 -44 2.43e-10 2.7456225600391e-19 1.41731163704805e-08 -45 2.44e-10 2.60767105210495e-19 1.3424417659015e-08 -46 2.45e-10 2.4769939454903e-19 1.27178030510412e-08 -47 2.46e-10 2.35318311201394e-19 1.20507574741384e-08 -48 2.47e-10 2.23585476800163e-19 1.14209252532425e-08 -49 2.48e-10 2.12464793436855e-19 1.08260994300907e-08 -50 2.49e-10 2.01922299968684e-19 1.02642118370255e-08 -51 2.5e-10 1.91926037897854e-19 9.73332386915791e-09 -52 2.51e-10 1.82445926151201e-19 9.23161790324619e-09 -53 2.52e-10 1.73453644137606e-19 8.75738931564957e-09 -54 2.53e-10 1.64922522506382e-19 8.30903905539772e-09 -55 2.54e-10 1.56827441072065e-19 7.88506673179594e-09 -56 2.55e-10 1.4914473341008e-19 7.48406417909759e-09 -57 2.56e-10 1.41852097663728e-19 7.10470946363506e-09 -58 2.57e-10 1.34928513136237e-19 6.7457613014326e-09 -59 2.58e-10 1.28354162272372e-19 6.40605385674779e-09 -60 2.59e-10 1.22110357662518e-19 6.08449189421826e-09 -61 2.6e-10 1.16179473728412e-19 5.78004625934579e-09 -62 2.61e-10 1.10544882774045e-19 5.49174966394229e-09 -63 2.62e-10 1.05190895107716e-19 5.21869275490753e-09 -64 2.63e-10 1.00102702962049e-19 4.9600204463164e-09 -65 2.64e-10 9.52663279580474e-20 4.7149284962774e-09 -66 2.65e-10 9.06685718771228e-20 4.48266031139207e-09 -67 2.66e-10 8.62969705215289e-20 4.26250396290834e-09 -68 2.67e-10 8.21397504589929e-20 4.053789399826e-09 -69 2.68e-10 7.81857884614979e-20 3.85588584528906e-09 -70 2.69e-10 7.442457346135e-20 3.66819936359388e-09 -71 2.7e-10 7.08461708598615e-20 3.4901705860602e-09 -72 2.71e-10 6.74411890353096e-20 3.32127258486142e-09 -73 2.72e-10 6.42007479073324e-20 3.16100888469473e-09 -74 2.73e-10 6.1116449424677e-20 3.00891160289772e-09 -75 2.74e-10 5.81803498522693e-20 2.86453970928907e-09 -76 2.75e-10 5.53849337419811e-20 2.72747739763202e-09 -77 2.76e-10 5.2723089479281e-20 2.59733256119418e-09 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-1.55182924517344e-24 -7.33620185319349e-14 -1141 1.34e-09 -1.47956845157335e-24 -7.11640471502906e-14 -1142 1.341e-09 -1.40949214179069e-24 -6.89931030151596e-14 -1143 1.342e-09 -1.34157313222474e-24 -6.68494988349219e-14 -1144 1.343e-09 -1.27578392656644e-24 -6.47335473179596e-14 -1145 1.344e-09 -1.21209671579826e-24 -6.26455611726525e-14 -1146 1.345e-09 -1.15048337819444e-24 -6.05858531073825e-14 -1147 1.346e-09 -1.09091547932069e-24 -5.85547358305297e-14 -1148 1.347e-09 -1.03336427203443e-24 -5.65525220504753e-14 -1149 1.348e-09 -9.77800696484689e-25 -5.45795244756009e-14 -1150 1.349e-09 -9.24195380112048e-25 -5.26360558142864e-14 -1151 1.35e-09 -8.72518637648805e-25 -5.07224287749135e-14 -1152 1.351e-09 -8.22740471118784e-25 -4.88389560658626e-14 -1153 1.352e-09 -7.748305698375e-25 -4.69859503955148e-14 -1154 1.353e-09 -7.28758310412049e-25 -4.51637244722516e-14 -1155 1.354e-09 -6.84492756741172e-25 -4.33725910044529e-14 -1156 1.355e-09 -6.42002660015204e-25 -4.16128627005006e-14 -1157 1.356e-09 -6.012564587161e-25 -3.98848522687752e-14 -1158 1.357e-09 -5.62222278617458e-25 -3.81888724176575e-14 -1159 1.358e-09 -5.2486793278446e-25 -3.65252358555283e-14 -1160 1.359e-09 -4.8916092157394e-25 -3.48942552907688e-14 -1161 1.36e-09 -4.55068432634343e-25 -3.32962434317602e-14 -1162 1.361e-09 -4.22557340905707e-25 -3.17315129868829e-14 -1163 1.362e-09 -3.91594208619737e-25 -3.02003766645184e-14 -1164 1.363e-09 -3.6214528529971e-25 -2.87031471730469e-14 -1165 1.364e-09 -3.34176507760546e-25 -2.724013722085e-14 -1166 1.365e-09 -3.07653500108783e-25 -2.58116595163082e-14 -1167 1.366e-09 -2.82541573742568e-25 -2.44180267678026e-14 -1168 1.367e-09 -2.58805727351713e-25 -2.30595516837143e-14 -1169 1.368e-09 -2.36410646917544e-25 -2.17365469724239e-14 -1170 1.369e-09 -2.15320705713146e-25 -2.04493253423127e-14 -1171 1.37e-09 -1.95499964303071e-25 -1.91981995017611e-14 -1172 1.371e-09 -1.76912170543621e-25 -1.79834821591507e-14 -1173 1.372e-09 -1.59520759582667e-25 -1.68054860228619e-14 -1174 1.373e-09 -1.43288853859655e-25 -1.56645238012759e-14 -1175 1.374e-09 -1.28179263105755e-25 -1.45609082027736e-14 -1176 1.375e-09 -1.14154484343637e-25 -1.34949519357357e-14 -1177 1.376e-09 -1.01176701887674e-25 -1.24669677085434e-14 -1178 1.377e-09 -8.92077873438117e-26 -1.14772682295775e-14 -1179 1.378e-09 -7.82092996096484e-26 -1.05261662072191e-14 -1180 1.379e-09 -6.81424848743792e-26 -9.61397434984883e-15 -1181 1.38e-09 -5.89682766188297e-26 -8.74100536584767e-15 -1182 1.381e-09 -5.0647295615433e-26 -7.90757196359696e-15 -1183 1.382e-09 -4.31398499282647e-26 -7.11398685147721e-15 -1184 1.383e-09 -3.64059349129728e-26 -6.36056273786951e-15 -1185 1.384e-09 -3.04052332168827e-26 -5.6476123311547e-15 -1186 1.385e-09 -2.5097114778916e-26 -4.97544833971396e-15 -1187 1.386e-09 -2.04406368295777e-26 -4.34438347192775e-15 -1188 1.387e-09 -1.63945438910274e-26 -3.75473043617743e-15 -1189 1.388e-09 -1.29172677770907e-26 -3.20680194084391e-15 -1190 1.389e-09 -9.96692759309506e-27 -2.70091069430774e-15 -1191 1.39e-09 -7.50132973606906e-27 -2.23736940495033e-15 -1192 1.391e-09 -5.47796789466054e-27 -1.81649078115238e-15 -1193 1.392e-09 -3.85402304911293e-27 -1.43858753129477e-15 -1194 1.393e-09 -2.58636347130053e-27 -1.10397236375851e-15 -1195 1.394e-09 -1.63154472470503e-27 -8.12957986924507e-16 -1196 1.395e-09 -9.45809664403731e-28 -5.65857109173729e-16 -1197 1.396e-09 -4.85088437198839e-28 -3.62982438886908e-16 -1198 1.397e-09 -2.04998481358887e-28 -2.0464668444528e-16 -1199 1.398e-09 -6.08445269008325e-29 -9.11625542296734e-17 -1200 1.399e-09 -7.61859536671889e-30 -2.2842756620869e-17 -1201 1.4e-09 0 0 -# Pair potential lj/relres for atom types 2 2: i,r,energy,force - -LJ22 -N 1201 R 2e-10 1.4e-09 - -1 2e-10 9.88269604379597e-18 5.98534806948539e-07 -2 2.01e-10 9.30324706595894e-18 5.6080315613687e-07 -3 2.02e-10 8.76024189798083e-18 5.25615510535642e-07 -4 2.03e-10 8.25122910423975e-18 4.92789150623337e-07 -5 2.04e-10 7.77393290854382e-18 4.62155281669102e-07 -6 2.05e-10 7.32623983858089e-18 4.33557911876774e-07 -7 2.06e-10 6.90618644386506e-18 4.06852825761127e-07 -8 2.07e-10 6.51194799626374e-18 3.81906644264127e-07 -9 2.08e-10 6.14182809027717e-18 3.58595963912289e-07 -10 2.09e-10 5.79424906757756e-18 3.36806568032163e-07 -11 2.1e-10 5.46774319696924e-18 3.16432703687305e-07 -12 2.11e-10 5.16094454697078e-18 2.97376418583892e-07 -13 2.12e-10 4.87258149370508e-18 2.79546952719763e-07 -14 2.13e-10 4.60146981176573e-18 2.62860180028667e-07 -15 2.14e-10 4.34650630025698e-18 2.47238095703015e-07 -16 2.15e-10 4.1066629003229e-18 2.3260834526897e-07 -17 2.16e-10 3.8809812642277e-18 2.18903791841289e-07 -18 2.17e-10 3.66856773945896e-18 2.06062118305649e-07 -19 2.18e-10 3.46858873443031e-18 1.9402546146648e-07 -20 2.19e-10 3.28026643518831e-18 1.82740075461533e-07 -21 2.2e-10 3.10287484510574e-18 1.72156021983174e-07 -22 2.21e-10 2.93573612189348e-18 1.62226885063084e-07 -23 2.22e-10 2.77821718840642e-18 1.52909508373746e-07 -24 2.23e-10 2.62972659567472e-18 1.44163753178826e-07 -25 2.24e-10 2.48971161837738e-18 1.35952275226929e-07 -26 2.25e-10 2.35765556460517e-18 1.28240319030828e-07 -27 2.26e-10 2.23307528325007e-18 1.20995528108536e-07 -28 2.27e-10 2.11551885371976e-18 1.14187769884785e-07 -29 2.28e-10 2.00456344392082e-18 1.07788974062648e-07 -30 2.29e-10 1.89981332359278e-18 1.01772983376345e-07 -31 2.3e-10 1.80089802111787e-18 9.6115415728528e-08 -32 2.31e-10 1.70747061288469e-18 9.0793536799431e-08 -33 2.32e-10 1.6192061351581e-18 8.57861422919589e-08 -34 2.33e-10 1.53580010920809e-18 8.10734490467107e-08 -35 2.34e-10 1.4569671711836e-18 7.66369943247688e-08 -36 2.35e-10 1.38243979889035e-18 7.24595426143399e-08 -37 2.36e-10 1.31196712824823e-18 6.85249993705466e-08 -38 2.37e-10 1.24531385277025e-18 6.48183311462724e-08 -39 2.38e-10 1.18225919992407e-18 6.13254916163957e-08 -40 2.39e-10 1.12259597871472e-18 5.80333530383664e-08 -41 2.4e-10 1.06612969326502e-18 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-4.61873183035111e-14 -1124 1.323e-09 -1.22001990989975e-24 -4.51351936969154e-14 -1125 1.324e-09 -1.17540713632011e-24 -4.40918229433574e-14 -1126 1.325e-09 -1.1318333040401e-24 -4.30573321086174e-14 -1127 1.326e-09 -1.089289470108e-24 -4.20318472584764e-14 -1128 1.327e-09 -1.04776656550636e-24 -4.10154944587155e-14 -1129 1.328e-09 -1.00725539515185e-24 -4.00083997751149e-14 -1130 1.329e-09 -9.67746637895473e-25 -3.90106892734559e-14 -1131 1.33e-09 -9.29230846522369e-25 -3.80224890195189e-14 -1132 1.331e-09 -8.91698447751937e-25 -3.70439250790851e-14 -1133 1.332e-09 -8.55139742237768e-25 -3.60751235179348e-14 -1134 1.333e-09 -8.19544904567704e-25 -3.51162104018492e-14 -1135 1.334e-09 -7.84903983263793e-25 -3.4167311796609e-14 -1136 1.335e-09 -7.51206900782283e-25 -3.32285537679948e-14 -1137 1.336e-09 -7.18443453513662e-25 -3.23000623817877e-14 -1138 1.337e-09 -6.86603311782643e-25 -3.13819637037682e-14 -1139 1.338e-09 -6.55676019848139e-25 -3.04743837997173e-14 -1140 1.339e-09 -6.2565099590329e-25 -2.95774487354158e-14 -1141 1.34e-09 -5.96517532075468e-25 -2.86912845766442e-14 -1142 1.341e-09 -5.68264794426236e-25 -2.78160173891837e-14 -1143 1.342e-09 -5.40881822951402e-25 -2.69517732388147e-14 -1144 1.343e-09 -5.14357531580985e-25 -2.60986781913183e-14 -1145 1.344e-09 -4.88680708179213e-25 -2.5256858312475e-14 -1146 1.345e-09 -4.63840014544559e-25 -2.4426439668066e-14 -1147 1.346e-09 -4.39823986409675e-25 -2.36075483238717e-14 -1148 1.347e-09 -4.16621033441473e-25 -2.2800310345673e-14 -1149 1.348e-09 -3.94219439241078e-25 -2.20048517992509e-14 -1150 1.349e-09 -3.72607361343786e-25 -2.12212987503859e-14 -1151 1.35e-09 -3.51772831219188e-25 -2.0449777264859e-14 -1152 1.351e-09 -3.31703754271032e-25 -1.96904134084509e-14 -1153 1.352e-09 -3.12387909837317e-25 -1.89433332469423e-14 -1154 1.353e-09 -2.93812951190255e-25 -1.82086628461143e-14 -1155 1.354e-09 -2.75966405536265e-25 -1.74865282717473e-14 -1156 1.355e-09 -2.58835674016018e-25 -1.67770555896225e-14 -1157 1.356e-09 -2.42408031704344e-25 -1.60803708655204e-14 -1158 1.357e-09 -2.26670627610369e-25 -1.53966001652219e-14 -1159 1.358e-09 -2.1161048467738e-25 -1.47258695545076e-14 -1160 1.359e-09 -1.97214499782906e-25 -1.40683050991585e-14 -1161 1.36e-09 -1.83469443738683e-25 -1.34240328649555e-14 -1162 1.361e-09 -1.70361961290677e-25 -1.2793178917679e-14 -1163 1.362e-09 -1.57878571119091e-25 -1.21758693231103e-14 -1164 1.363e-09 -1.46005665838293e-25 -1.15722301470297e-14 -1165 1.364e-09 -1.34729511996938e-25 -1.09823874552183e-14 -1166 1.365e-09 -1.24036250077846e-25 -1.04064673134568e-14 -1167 1.366e-09 -1.13911894498077e-25 -9.84459578752594e-15 -1168 1.367e-09 -1.04342333608922e-25 -9.29689894320668e-15 -1169 1.368e-09 -9.53133296958688e-26 -8.76350284627962e-15 -1170 1.369e-09 -8.6810518978641e-26 -8.2445335625257e-15 -1171 1.37e-09 -7.88194116111623e-26 -7.74011715772555e-15 -1172 1.371e-09 -7.13253916816063e-26 -7.25037969766017e-15 -1173 1.372e-09 -6.43137172123401e-26 -6.77544724811016e-15 -1174 1.373e-09 -5.77695201599657e-26 -6.31544587485647e-15 -1175 1.374e-09 -5.16778064152696e-26 -5.87050164367982e-15 -1176 1.375e-09 -4.60234558033114e-26 -5.44074062036091e-15 -1177 1.376e-09 -4.07912220833324e-26 -5.02628887068072e-15 -1178 1.377e-09 -3.59657329488087e-26 -4.62727246041984e-15 -1179 1.378e-09 -3.15314900274304e-26 -4.24381745535924e-15 -1180 1.379e-09 -2.74728688810991e-26 -3.87604992127958e-15 -1181 1.38e-09 -2.37741190059478e-26 -3.52409592396165e-15 -1182 1.381e-09 -2.04193638323269e-26 -3.18808152918645e-15 -1183 1.382e-09 -1.73926007248036e-26 -2.86813280273451e-15 -1184 1.383e-09 -1.46777009821565e-26 -2.5643758103868e-15 -1185 1.384e-09 -1.22584098373989e-26 -2.27693661792402e-15 -1186 1.385e-09 -1.01183464577492e-26 -2.00594129112701e-15 -1187 1.386e-09 -8.24100394466383e-27 -1.75151589577645e-15 -1188 1.387e-09 -6.60974933378954e-27 -1.51378649765332e-15 -1189 1.388e-09 -5.20782359501966e-27 -1.29287916253829e-15 -1190 1.389e-09 -4.01834163245284e-27 -1.08891995621218e-15 -1191 1.39e-09 -3.02429228441362e-27 -9.02034944455781e-16 -1192 1.391e-09 -2.20853832342012e-27 -7.3235019304987e-16 -1193 1.392e-09 -1.55381645625748e-27 -5.79991767775288e-16 -1194 1.393e-09 -1.04273732390735e-27 -4.45085734412774e-16 -1195 1.394e-09 -6.57785501536157e-28 -3.27758158743095e-16 -1196 1.395e-09 -3.81319498592026e-28 -2.28135106547142e-16 -1197 1.396e-09 -1.95571758696101e-28 -1.46342643605606e-16 -1198 1.397e-09 -8.26486597042342e-29 -8.25068356993524e-17 -1199 1.398e-09 -2.45305136893544e-29 -3.67537486091481e-17 -1200 1.399e-09 -3.07156695028762e-30 -9.20944811578374e-18 -1201 1.4e-09 0 0 -# Pair potential lj/relres for atom types 1 2: i,r,energy,force - -LJ12 -N 1201 R 2e-10 1.4e-09 - -1 2e-10 5.45289621544426e-18 3.30576363757515e-07 -2 2.01e-10 5.13286488601197e-18 3.09729445456153e-07 -3 2.02e-10 4.83296880906813e-18 2.90288352424846e-07 -4 2.03e-10 4.55185331852495e-18 2.72152103611059e-07 -5 2.04e-10 4.28826082733052e-18 2.55227414001288e-07 -6 2.05e-10 4.04102344605138e-18 2.3942807456672e-07 -7 2.06e-10 3.8090561947805e-18 2.24674384845168e-07 -8 2.07e-10 3.59135075812007e-18 2.10892633465475e-07 -9 2.08e-10 3.38696973745873e-18 1.98014622359007e-07 -10 2.09e-10 3.19504135881741e-18 1.85977230798616e-07 -11 2.1e-10 3.01475459821577e-18 1.74722015762674e-07 -12 2.11e-10 2.84535468984945e-18 1.64194845444459e-07 -13 2.12e-10 2.6861389854002e-18 1.54345563018827e-07 -14 2.13e-10 2.53645313555433e-18 1.45127678041718e-07 -15 2.14e-10 2.39568756730879e-18 1.36498083096601e-07 -16 2.15e-10 2.26327423291993e-18 1.28416793517765e-07 -17 2.16e-10 2.13868360842101e-18 1.20846708215855e-07 -18 2.17e-10 2.02142192151887e-18 1.13753389808042e-07 -19 2.18e-10 1.91102859039661e-18 1.07104862415717e-07 -20 2.19e-10 1.80707385651203e-18 1.00871425638045e-07 -21 2.2e-10 1.70915659590624e-18 9.50254833416906e-08 -22 2.21e-10 1.6169022948358e-18 8.95413860268152e-08 -23 2.22e-10 1.52996117672636e-18 8.43952856381337e-08 -24 2.23e-10 1.44800646852668e-18 7.95650017886377e-08 -25 2.24e-10 1.37073279552898e-18 7.50298984533121e-08 -26 2.25e-10 1.29785469462242e-18 7.07707702717804e-08 -27 2.26e-10 1.2291052367704e-18 6.67697376730262e-08 -28 2.27e-10 1.16423475025434e-18 6.3010150102865e-08 -29 2.28e-10 1.1030096369152e-18 5.94764966963034e-08 -30 2.29e-10 1.04521127425316e-18 5.61543237929075e-08 -31 2.3e-10 9.9063499682195e-19 5.30301587442917e-08 -32 2.31e-10 9.39089150881644e-19 5.00914395093241e-08 -33 2.32e-10 8.90394216756576e-19 4.73264495750209e-08 -34 2.33e-10 8.44381993787412e-19 4.47242577797608e-08 -35 2.34e-10 8.00894843171966e-19 4.22746626507253e-08 -36 2.35e-10 7.59784984360992e-19 3.99681408996714e-08 -37 2.36e-10 7.20913841016251e-19 3.77957997505553e-08 -38 2.37e-10 6.84151432850918e-19 3.57493327993885e-08 -39 2.38e-10 6.49375809959581e-19 3.38209791312668e-08 -40 2.39e-10 6.16472526508783e-19 3.20034854419645e-08 -41 2.4e-10 5.85334150901168e-19 3.0290070932017e-08 -42 2.41e-10 5.55859809748934e-19 2.86743947600099e-08 -43 2.42e-10 5.27954763196751e-19 2.71505258589891e-08 -44 2.43e-10 5.01530009322483e-19 2.57129149356535e-08 -45 2.44e-10 4.7650191551702e-19 2.43563684864223e-08 -46 2.45e-10 4.52791874903744e-19 2.3076024677683e-08 -47 2.46e-10 4.30325986004713e-19 2.18673309496483e-08 -48 2.47e-10 4.09034753995557e-19 2.07260232143598e-08 -49 2.48e-10 3.88852812015406e-19 1.96481065285711e-08 -50 2.49e-10 3.69718661112643e-19 1.86298371315959e-08 -51 2.5e-10 3.51574427512899e-19 1.76677057467958e-08 -52 2.51e-10 3.34365635992983e-19 1.67584220532661e-08 -53 2.52e-10 3.18040998234225e-19 1.58989002415212e-08 -54 2.53e-10 3.02552215111542e-19 1.50862455736402e-08 -55 2.54e-10 2.87853791950959e-19 1.43177418744491e-08 -56 2.55e-10 2.73902865858903e-19 1.35908398859443e-08 -57 2.56e-10 2.60659044291749e-19 1.29031464223375e-08 -58 2.57e-10 2.48084254094306e-19 1.22524142678636e-08 -59 2.58e-10 2.36142600291564e-19 1.16365327638779e-08 -60 2.59e-10 2.24800233969462e-19 1.10535190358043e-08 -61 2.6e-10 2.14025228627983e-19 1.05015098142144e-08 -62 2.61e-10 2.0378746443385e-19 9.97875380774163e-09 -63 2.62e-10 1.94058519840838e-19 9.48360458869228e-09 -64 2.63e-10 1.84811570083324e-19 9.01451395512572e-09 -65 2.64e-10 1.7602129208362e-19 8.57002573585911e-09 -66 2.65e-10 1.67663775345863e-19 8.14877000732872e-09 -67 2.66e-10 1.59716438439214e-19 7.7494576935249e-09 -68 2.67e-10 1.5215795070078e-19 7.3708755223263e-09 -69 2.68e-10 1.44968158814373e-19 7.01188131350679e-09 -70 2.69e-10 1.38128017945067e-19 6.67139957548714e-09 -71 2.7e-10 1.31619527131536e-19 6.34841738956532e-09 -72 2.71e-10 1.25425668658726e-19 6.04198056189526e-09 -73 2.72e-10 1.19530351152345e-19 5.75119002490358e-09 -74 2.73e-10 1.13918356154358e-19 5.47519847114698e-09 -75 2.74e-10 1.08575287955025e-19 5.21320720382711e-09 -76 2.75e-10 1.03487526472251e-19 4.96446318930397e-09 -77 2.76e-10 9.86421829831387e-20 4.7282562979883e-09 -78 2.77e-10 9.40270585257693e-20 4.50391672095666e-09 -79 2.78e-10 8.96306048014458e-20 4.29081255052444e-09 -80 2.79e-10 8.54418874189759e-20 4.088347513838e-09 -81 2.8e-10 8.14505513331194e-20 3.89595884931197e-09 -82 2.81e-10 7.76467883391496e-20 3.71311531644784e-09 -83 2.82e-10 7.40213064946017e-20 3.53931533022671e-09 -84 2.83e-10 7.05653013477791e-20 3.37408521187923e-09 -85 2.84e-10 6.72704288605048e-20 3.21697754840112e-09 -86 2.85e-10 6.41287799199656e-20 3.06756965370778e-09 -87 2.86e-10 6.11328563413606e-20 2.92546212480799e-09 -88 2.87e-10 5.82755482694538e-20 2.79027748682916e-09 -89 2.88e-10 5.55501128930866e-20 2.66165892114643e-09 -90 2.89e-10 5.29501543922589e-20 2.53926907125747e-09 -91 2.9e-10 5.04696050425572e-20 2.42278892140736e-09 -92 2.91e-10 4.81027074065376e-20 2.31191674330452e-09 -93 2.92e-10 4.58439975461708e-20 2.20636710658138e-09 -94 2.93e-10 4.36882891946561e-20 2.10586994894455e-09 -95 2.94e-10 4.16306588298268e-20 2.01016970222972e-09 -96 2.95e-10 3.9666431595032e-20 1.91902447082806e-09 -97 2.96e-10 3.7791168016789e-20 1.83220525918536e-09 -98 2.97e-10 3.6000651471693e-20 1.74949524529254e-09 -99 2.98e-10 3.4290876358048e-20 1.67068909728962e-09 -100 2.99e-10 3.26580369304657e-20 1.59559233049365e-09 -101 3e-10 3.1098516758277e-20 1.52402070233712e-09 -102 3.01e-10 2.96088787710375e-20 1.45579964286752e-09 -103 3.02e-10 2.81858558566727e-20 1.39076371861098e-09 -104 3.03e-10 2.682634197994e-20 1.32875612774553e-09 -105 3.04e-10 2.55273837908685e-20 1.26962822466216e-09 -106 3.05e-10 2.42861726946982e-20 1.21323907211541e-09 -107 3.06e-10 2.31000373565791e-20 1.15945501928082e-09 -108 3.07e-10 2.19664366159206e-20 1.10814930414388e-09 -109 3.08e-10 2.08829527868047e-20 1.059201678746e-09 -110 3.09e-10 1.98472853223029e-20 1.01249805590625e-09 -111 3.1e-10 1.88572448218773e-20 9.67930176125531e-10 -112 3.11e-10 1.79107473622938e-20 9.25395293461238e-10 -113 3.12e-10 1.70058091336512e-20 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-6.32854943561723e-27 -1.71495681544763e-15 -1191 1.39e-09 -4.763005746109e-27 -1.4206288369433e-15 -1192 1.391e-09 -3.47826212345289e-27 -1.15338977327578e-15 -1193 1.392e-09 -2.44713037817641e-27 -9.13438173730388e-16 -1194 1.393e-09 -1.64222377151807e-27 -7.00972587592361e-16 -1195 1.394e-09 -1.03595701543332e-27 -5.16191564147015e-16 -1196 1.395e-09 -6.00546272565102e-28 -3.59293652679815e-16 -1197 1.396e-09 -3.08009156308566e-28 -2.30477402475924e-16 -1198 1.397e-09 -1.30164730758121e-28 -1.29941362820708e-16 -1199 1.398e-09 -3.86335107309702e-29 -5.78840829993794e-17 -1200 1.399e-09 -4.83746172596259e-30 -1.45041122974057e-17 -1201 1.4e-09 0 0 From 1cbb37b92c5604d9239edd9d31769af4f445dbf2 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 9 Feb 2021 08:42:31 -0500 Subject: [PATCH 012/249] clean up input and replace log with logs following LAMMPS conventions --- examples/relres/in.22DMH.relres | 26 ++-- ....relres => log.09Feb21.22DMH.relres.g++.1} | 66 +++++----- .../relres/log.09Feb21.22DMH.relres.g++.4 | 117 ++++++++++++++++++ 3 files changed, 161 insertions(+), 48 deletions(-) rename examples/relres/{log.relres => log.09Feb21.22DMH.relres.g++.1} (63%) create mode 100644 examples/relres/log.09Feb21.22DMH.relres.g++.4 diff --git a/examples/relres/in.22DMH.relres b/examples/relres/in.22DMH.relres index 1c0d44433e..26e2d933e6 100644 --- a/examples/relres/in.22DMH.relres +++ b/examples/relres/in.22DMH.relres @@ -5,17 +5,17 @@ dielectric 1 special_bonds lj/coul 0.0 0.0 0.5 pair_style lj/relres 0.675e-9 .725e-9 1.2e-9 1.4e-9 -bond_style harmonic -angle_style harmonic -dihedral_style fourier +bond_style harmonic +angle_style harmonic +dihedral_style fourier read_data Data.22DMH.in.relres -pair_coeff 6 6 1.21585e-21 0.3905e-9 0 0.3905e-9 0.575e-9 0.625e-9 1.2e-9 1.4e-9 -pair_coeff 4 4 0.819828e-21 0.3905e-9 0 0.3905e-9 0.575e-9 0.625e-9 1.2e-9 1.4e-9 -pair_coeff 2 2 0.819828e-21 0.3905e-9 8.48872E-21 0.3905E-9 0.575e-9 0.625e-9 1.2e-9 1.4e-9 -pair_coeff 5 5 1.00742E-21 0.396E-9 0 0.396E-9 -pair_coeff 3 3 0.819828e-21 0.3905e-9 0 0.3905e-9 -pair_coeff 1 1 0.347385E-21 0.38E-9 20.2372E-21 0.39309E-9 -pair_modify shift yes +pair_coeff 6 6 1.21585e-21 0.3905e-9 0 0.3905e-9 0.575e-9 0.625e-9 1.2e-9 1.4e-9 +pair_coeff 4 4 0.819828e-21 0.3905e-9 0 0.3905e-9 0.575e-9 0.625e-9 1.2e-9 1.4e-9 +pair_coeff 2 2 0.819828e-21 0.3905e-9 8.48872E-21 0.3905E-9 0.575e-9 0.625e-9 1.2e-9 1.4e-9 +pair_coeff 5 5 1.00742E-21 0.396E-9 0 0.396E-9 +pair_coeff 3 3 0.819828e-21 0.3905e-9 0 0.3905e-9 +pair_coeff 1 1 0.347385E-21 0.38E-9 20.2372E-21 0.39309E-9 +pair_modify shift yes neighbor 2.0e-10 bin neigh_modify every 2 delay 4 check yes @@ -26,6 +26,6 @@ fix 2 all nvt temp 290 290 2.0e-13 run 1000 #write_data Data.22DMH.out.relres pair ij -pair_write 1 1 1201 r 0.2e-9 1.4e-9 potential.relres LJ11 -pair_write 2 2 1201 r 0.2e-9 1.4e-9 potential.relres LJ22 -pair_write 1 2 1201 r 0.2e-9 1.4e-9 potential.relres LJ12 +#pair_write 1 1 1201 r 0.2e-9 1.4e-9 potential.relres LJ11 +#pair_write 2 2 1201 r 0.2e-9 1.4e-9 potential.relres LJ22 +#pair_write 1 2 1201 r 0.2e-9 1.4e-9 potential.relres LJ12 diff --git a/examples/relres/log.relres b/examples/relres/log.09Feb21.22DMH.relres.g++.1 similarity index 63% rename from examples/relres/log.relres rename to examples/relres/log.09Feb21.22DMH.relres.g++.1 index e723ed0020..da3368e6e0 100644 --- a/examples/relres/log.relres +++ b/examples/relres/log.09Feb21.22DMH.relres.g++.1 @@ -1,5 +1,4 @@ LAMMPS (24 Dec 2020) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task units si atom_style molecular @@ -10,11 +9,11 @@ special_bonds lj/coul 0.0 0.0 0.5 pair_style lj/relres 0.675e-9 .725e-9 1.2e-9 1.4e-9 bond_style harmonic angle_style harmonic -dihedral_style fourier +dihedral_style fourier read_data Data.22DMH.in.relres Reading data file ... orthogonal box = (3.7421629e-10 3.7421629e-10 3.7421629e-10) to (6.8257837e-09 6.8257837e-09 6.8257837e-09) - 1 by 1 by 2 MPI processor grid + 1 by 1 by 1 MPI processor grid reading atoms ... 8000 atoms reading velocities ... @@ -38,15 +37,15 @@ Finding 1-2 1-3 1-4 neighbors ... 4 = max # of 1-3 neighbors 5 = max # of 1-4 neighbors 7 = max # of special neighbors - special bonds CPU = 0.003 seconds - read_data CPU = 0.062 seconds -pair_coeff 6 6 1.21585e-21 0.3905e-9 0 0.3905e-9 0.575e-9 0.625e-9 1.2e-9 1.4e-9 -pair_coeff 4 4 0.819828e-21 0.3905e-9 0 0.3905e-9 0.575e-9 0.625e-9 1.2e-9 1.4e-9 -pair_coeff 2 2 0.819828e-21 0.3905e-9 8.48872E-21 0.3905E-9 0.575e-9 0.625e-9 1.2e-9 1.4e-9 -pair_coeff 5 5 1.00742E-21 0.396E-9 0 0.396E-9 -pair_coeff 3 3 0.819828e-21 0.3905e-9 0 0.3905e-9 -pair_coeff 1 1 0.347385E-21 0.38E-9 20.2372E-21 0.39309E-9 -pair_modify shift yes + special bonds CPU = 0.019 seconds + read_data CPU = 0.168 seconds +pair_coeff 6 6 1.21585e-21 0.3905e-9 0 0.3905e-9 0.575e-9 0.625e-9 1.2e-9 1.4e-9 +pair_coeff 4 4 0.819828e-21 0.3905e-9 0 0.3905e-9 0.575e-9 0.625e-9 1.2e-9 1.4e-9 +pair_coeff 2 2 0.819828e-21 0.3905e-9 8.48872E-21 0.3905E-9 0.575e-9 0.625e-9 1.2e-9 1.4e-9 +pair_coeff 5 5 1.00742E-21 0.396E-9 0 0.396E-9 +pair_coeff 3 3 0.819828e-21 0.3905e-9 0 0.3905e-9 +pair_coeff 1 1 0.347385E-21 0.38E-9 20.2372E-21 0.39309E-9 +pair_modify shift yes neighbor 2.0e-10 bin neigh_modify every 2 delay 4 check yes @@ -68,7 +67,7 @@ Neighbor list info ... pair build: half/bin/newton stencil: half/bin/3d/newton bin: standard -Per MPI rank memory allocation (min/avg/max) = 19.53 | 19.53 | 19.53 Mbytes +Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step Temp Press PotEng KinEng TotEng E_pair E_mol Volume 0 286.85659 -21390710 2.6345656e-17 4.7519899e-17 7.3865555e-17 -3.3260066e-17 5.9605722e-17 2.685318e-25 100 292.25165 10716172 2.5245584e-17 4.841363e-17 7.3659214e-17 -3.2561964e-17 5.7807548e-17 2.685318e-25 @@ -81,27 +80,27 @@ Step Temp Press PotEng KinEng TotEng E_pair E_mol Volume 800 293.01243 38119194 2.3163674e-17 4.8539659e-17 7.1703333e-17 -3.3641284e-17 5.6804958e-17 2.685318e-25 900 289.1191 32514067 2.3608264e-17 4.7894701e-17 7.1502965e-17 -3.3787865e-17 5.7396129e-17 2.685318e-25 1000 292.45834 -714652.68 2.2885394e-17 4.8447871e-17 7.1333265e-17 -3.3864138e-17 5.6749532e-17 2.685318e-25 -Loop time of 7.07676 on 2 procs for 1000 steps with 8000 atoms +Loop time of 20.1906 on 1 procs for 1000 steps with 8000 atoms -99.7% CPU use with 2 MPI tasks x 1 OpenMP threads +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 5.1275 | 5.1852 | 5.243 | 2.5 | 73.27 -Bond | 1.0056 | 1.0072 | 1.0087 | 0.2 | 14.23 -Neigh | 0.38261 | 0.38263 | 0.38266 | 0.0 | 5.41 -Comm | 0.25513 | 0.31266 | 0.37018 | 10.3 | 4.42 -Output | 0.00042391 | 0.00044036 | 0.00045681 | 0.0 | 0.01 -Modify | 0.14501 | 0.14643 | 0.14785 | 0.4 | 2.07 -Other | | 0.04219 | | | 0.60 +Pair | 15.751 | 15.751 | 15.751 | 0.0 | 78.01 +Bond | 1.7612 | 1.7612 | 1.7612 | 0.0 | 8.72 +Neigh | 1.4937 | 1.4937 | 1.4937 | 0.0 | 7.40 +Comm | 0.404 | 0.404 | 0.404 | 0.0 | 2.00 +Output | 0.0013139 | 0.0013139 | 0.0013139 | 0.0 | 0.01 +Modify | 0.72282 | 0.72282 | 0.72282 | 0.0 | 3.58 +Other | | 0.05691 | | | 0.28 -Nlocal: 4000.00 ave 4000 max 4000 min -Histogram: 2 0 0 0 0 0 0 0 0 0 -Nghost: 13887.5 ave 13896 max 13879 min -Histogram: 1 0 0 0 0 0 0 0 0 1 -Neighs: 217142.0 ave 217471 max 216812 min -Histogram: 1 0 0 0 0 0 0 0 0 1 +Nlocal: 8000.00 ave 8000 max 8000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 18912.0 ave 18912 max 18912 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 434283.0 ave 434283 max 434283 min +Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434283 Ave neighs/atom = 54.285375 @@ -109,13 +108,10 @@ Ave special neighs/atom = 5.2500000 Neighbor list builds = 13 Dangerous builds = 0 #write_data Data.22DMH.out.relres pair ij -pair_write 1 1 1201 r 0.2e-9 1.4e-9 potential.relres LJ11 -Creating table file potential.relres with DATE: 2021-02-05 -pair_write 2 2 1201 r 0.2e-9 1.4e-9 potential.relres LJ22 -Appending to table file potential.relres with DATE: 2021-02-05 -pair_write 1 2 1201 r 0.2e-9 1.4e-9 potential.relres LJ12 -Appending to table file potential.relres with DATE: 2021-02-05 +#pair_write 1 1 1201 r 0.2e-9 1.4e-9 potential.relres LJ11 +#pair_write 2 2 1201 r 0.2e-9 1.4e-9 potential.relres LJ22 +#pair_write 1 2 1201 r 0.2e-9 1.4e-9 potential.relres LJ12 Please see the log.cite file for references relevant to this simulation -Total wall time: 0:00:07 +Total wall time: 0:00:20 diff --git a/examples/relres/log.09Feb21.22DMH.relres.g++.4 b/examples/relres/log.09Feb21.22DMH.relres.g++.4 new file mode 100644 index 0000000000..969b47463a --- /dev/null +++ b/examples/relres/log.09Feb21.22DMH.relres.g++.4 @@ -0,0 +1,117 @@ +LAMMPS (24 Dec 2020) + using 1 OpenMP thread(s) per MPI task +units si +atom_style molecular +boundary p p p +dielectric 1 +special_bonds lj/coul 0.0 0.0 0.5 + +pair_style lj/relres 0.675e-9 .725e-9 1.2e-9 1.4e-9 +bond_style harmonic +angle_style harmonic +dihedral_style fourier +read_data Data.22DMH.in.relres +Reading data file ... + orthogonal box = (3.7421629e-10 3.7421629e-10 3.7421629e-10) to (6.8257837e-09 6.8257837e-09 6.8257837e-09) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 8000 atoms + reading velocities ... + 8000 velocities + scanning bonds ... + 4 = max bonds/atom + scanning angles ... + 6 = max angles/atom + scanning dihedrals ... + 3 = max dihedrals/atom + reading bonds ... + 7000 bonds + reading angles ... + 9000 angles + reading dihedrals ... + 5000 dihedrals +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0.5 + special bond factors coul: 0 0 0.5 + 4 = max # of 1-2 neighbors + 4 = max # of 1-3 neighbors + 5 = max # of 1-4 neighbors + 7 = max # of special neighbors + special bonds CPU = 0.010 seconds + read_data CPU = 0.145 seconds +pair_coeff 6 6 1.21585e-21 0.3905e-9 0 0.3905e-9 0.575e-9 0.625e-9 1.2e-9 1.4e-9 +pair_coeff 4 4 0.819828e-21 0.3905e-9 0 0.3905e-9 0.575e-9 0.625e-9 1.2e-9 1.4e-9 +pair_coeff 2 2 0.819828e-21 0.3905e-9 8.48872E-21 0.3905E-9 0.575e-9 0.625e-9 1.2e-9 1.4e-9 +pair_coeff 5 5 1.00742E-21 0.396E-9 0 0.396E-9 +pair_coeff 3 3 0.819828e-21 0.3905e-9 0 0.3905e-9 +pair_coeff 1 1 0.347385E-21 0.38E-9 20.2372E-21 0.39309E-9 +pair_modify shift yes +neighbor 2.0e-10 bin +neigh_modify every 2 delay 4 check yes + +timestep 1.0e-15 +thermo 100 +thermo_style custom step temp press pe ke etotal epair emol vol +fix 2 all nvt temp 290 290 2.0e-13 + +run 1000 +Neighbor list info ... + update every 2 steps, delay 4 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.6e-09 + ghost atom cutoff = 1.6e-09 + binsize = 8e-10, bins = 9 9 9 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/relres, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.34 Mbytes +Step Temp Press PotEng KinEng TotEng E_pair E_mol Volume + 0 286.85659 -21390710 2.6345656e-17 4.7519899e-17 7.3865555e-17 -3.3260066e-17 5.9605722e-17 2.685318e-25 + 100 292.25165 10716172 2.5245584e-17 4.841363e-17 7.3659214e-17 -3.2561964e-17 5.7807548e-17 2.685318e-25 + 200 291.6011 48774461 2.4897987e-17 4.8305863e-17 7.320385e-17 -3.3268705e-17 5.8166692e-17 2.685318e-25 + 300 291.50656 37655969 2.4389062e-17 4.8290201e-17 7.2679262e-17 -3.3428236e-17 5.7817297e-17 2.685318e-25 + 400 287.23427 25920755 2.4747225e-17 4.7582464e-17 7.2329689e-17 -3.3065908e-17 5.7813133e-17 2.685318e-25 + 500 288.56911 -9297451 2.4379025e-17 4.7803591e-17 7.2182615e-17 -3.3515426e-17 5.7894451e-17 2.685318e-25 + 600 291.82949 20083719 2.3686904e-17 4.8343696e-17 7.2030599e-17 -3.3468666e-17 5.7155569e-17 2.685318e-25 + 700 290.64445 60535932 2.3704156e-17 4.8147386e-17 7.1851542e-17 -3.3299994e-17 5.700415e-17 2.685318e-25 + 800 293.01243 38119194 2.3163674e-17 4.8539659e-17 7.1703333e-17 -3.3641284e-17 5.6804958e-17 2.685318e-25 + 900 289.1191 32514067 2.3608264e-17 4.7894701e-17 7.1502965e-17 -3.3787865e-17 5.7396129e-17 2.685318e-25 + 1000 292.45834 -714652.68 2.2885394e-17 4.8447871e-17 7.1333265e-17 -3.3864138e-17 5.6749532e-17 2.685318e-25 +Loop time of 5.79033 on 4 procs for 1000 steps with 8000 atoms + +97.9% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 4.0309 | 4.0713 | 4.1247 | 1.7 | 70.31 +Bond | 0.45193 | 0.46562 | 0.49307 | 2.4 | 8.04 +Neigh | 0.40834 | 0.40848 | 0.40871 | 0.0 | 7.05 +Comm | 0.48313 | 0.56787 | 0.60777 | 6.6 | 9.81 +Output | 0.00049329 | 0.0010571 | 0.0020971 | 1.9 | 0.02 +Modify | 0.22813 | 0.25523 | 0.27164 | 3.2 | 4.41 +Other | | 0.02078 | | | 0.36 + +Nlocal: 2000.00 ave 2013 max 1987 min +Histogram: 1 0 0 0 1 1 0 0 0 1 +Nghost: 9887.00 ave 9898 max 9865 min +Histogram: 1 0 0 0 0 0 0 1 1 1 +Neighs: 108571.0 ave 110054 max 107417 min +Histogram: 1 0 0 1 1 0 0 0 0 1 + +Total # of neighbors = 434283 +Ave neighs/atom = 54.285375 +Ave special neighs/atom = 5.2500000 +Neighbor list builds = 13 +Dangerous builds = 0 +#write_data Data.22DMH.out.relres pair ij +#pair_write 1 1 1201 r 0.2e-9 1.4e-9 potential.relres LJ11 +#pair_write 2 2 1201 r 0.2e-9 1.4e-9 potential.relres LJ22 +#pair_write 1 2 1201 r 0.2e-9 1.4e-9 potential.relres LJ12 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:06 From 23acba4184a5417e518ab6a921a649bcca455ac0 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 9 Feb 2021 08:42:47 -0500 Subject: [PATCH 013/249] add simple pair style unit test input --- .../tests/atomic-pair-lj_relres.yaml | 89 +++++++++++++++++++ 1 file changed, 89 insertions(+) create mode 100644 unittest/force-styles/tests/atomic-pair-lj_relres.yaml diff --git a/unittest/force-styles/tests/atomic-pair-lj_relres.yaml b/unittest/force-styles/tests/atomic-pair-lj_relres.yaml new file mode 100644 index 0000000000..b4c1667fe2 --- /dev/null +++ b/unittest/force-styles/tests/atomic-pair-lj_relres.yaml @@ -0,0 +1,89 @@ +--- +lammps_version: 24 Dec 2020 +date_generated: Tue Feb 9 08:39:39 202 +epsilon: 5e-13 +prerequisites: ! | + pair born +pre_commands: ! "" +post_commands: ! "" +input_file: in.metal +pair_style: lj/relres 4.0 5.0 7.0 8.0 +pair_coeff: ! | + * * 0.00121585 3.905 0 3.905 +extract: ! "" +natoms: 32 +init_vdwl: 279.301128838099 +init_coul: 0 +init_stress: ! |2- + 1.1885934977369029e+03 1.1647547562790007e+03 1.0948729746210463e+03 6.8495746239060011e+01 -3.1667132181107065e+00 -3.0318166070296655e+01 +init_forces: ! |2 + 1 1.1259860244845463e-01 1.5003317088095713e+01 3.7154430714556219e+00 + 2 -3.9368024395356986e+00 -1.5797220942893972e+01 9.8265662963417881e+00 + 3 -9.8212699008873425e+00 4.5398978625491061e+01 -1.1984568800555655e+01 + 4 3.8626233021738514e+00 -2.2369702572405821e+00 -9.8658077712180106e+00 + 5 1.7420648978650320e+01 3.5004231190152268e+01 5.4596445743209374e+00 + 6 9.1356889683770870e+00 4.9835513144100938e+00 -2.4129298081437955e+00 + 7 -1.5766768839612466e+01 2.0974719533402542e+01 -2.6144681390006244e+00 + 8 -1.5182645210371469e+01 -1.2451871000131300e+01 1.1636061163818402e+01 + 9 3.8082126567375045e+00 -1.0908091753760990e+01 -6.1448610189639936e+00 + 10 -1.0396126916042991e+01 -3.8365689481055796e+01 -2.5800564006425752e+01 + 11 -7.9543916966340316e+00 -1.0117090826823723e+01 9.0616486847452755e+00 + 12 9.1242312058709949e+00 -2.0897462328919630e+01 -1.2962762839713815e+00 + 13 -4.5914501889192598e+00 4.6106950760606091e+00 -1.0001096242731165e+01 + 14 1.2749278744692543e+01 -3.9972702625431760e+00 1.6639443150862100e+01 + 15 -6.5962342399480844e+00 6.6162838968023268e+00 -5.6424120373894500e+00 + 16 2.4351596067260029e+01 -2.0415015871956605e+01 8.4819186481699997e+00 + 17 1.0298918135638980e+01 2.9546934223074803e+01 -1.9336066774578242e+00 + 18 -3.7194932178599629e+01 -1.1030335938215714e+01 -1.6710210731065885e+01 + 19 -3.9497201948360157e+01 -2.2552418439254399e+01 8.0703942921434528e+00 + 20 4.7861644722624073e+00 3.9745927005333681e+00 -7.5617683824635717e+00 + 21 3.8528333855376594e+01 1.3520822456695713e+01 8.5245210870630039e-01 + 22 1.1074801722494854e+00 -1.6208305134867246e+01 -3.0970826045657045e+00 + 23 1.4114048975873473e+01 3.1494345809033138e+01 -1.8143188570157228e+01 + 24 3.3881460297964118e+01 2.4369665941184302e+01 2.0077630033355778e+01 + 25 1.4753417786759266e+01 -1.6820877058240002e-01 -1.0356970984594614e+01 + 26 -1.4396545720357624e+01 -3.8109420812573923e+01 3.1516759265834466e+01 + 27 1.1458917123968050e+01 -2.7659010139889286e+00 -6.0225457327424792e-01 + 28 8.6836234179545713e-01 1.3711173416808574e+01 1.7060812946158983e+01 + 29 1.4886732997215466e+01 2.6416513400430276e+01 -6.3616890215849375e-01 + 30 -8.3054511016170292e+00 -6.7853873555104807e+00 -1.9926832553790909e+01 + 31 -3.9724264999238437e+00 -2.6202116576319721e+01 1.7034962139618088e+01 + 32 -4.7636467804504470e+01 -1.6617047905536200e+01 -4.7026682876029406e+00 +run_vdwl: 278.907408028528 +run_coul: 0 +run_stress: ! |2- + 1.1869582941744316e+03 1.1630330649726002e+03 1.0934745640340668e+03 6.7874527139361220e+01 -3.2791466148113124e+00 -3.0119148891130731e+01 +run_forces: ! |2 + 1 5.0780550208827949e-02 1.4972771715353153e+01 3.7075409377513640e+00 + 2 -3.9378011019080201e+00 -1.5782702003558674e+01 9.8125835350550048e+00 + 3 -9.7425012213462487e+00 4.5034214152670593e+01 -1.1964000034610670e+01 + 4 3.8468163506795570e+00 -2.2102283039258772e+00 -9.8618121707841269e+00 + 5 1.7285618872211749e+01 3.4803682490409898e+01 5.5116753254663156e+00 + 6 9.1362658106818611e+00 4.9911868302193616e+00 -2.4069283275576892e+00 + 7 -1.5710799127537367e+01 2.0948531983464250e+01 -2.6342085935319979e+00 + 8 -1.5190540317197170e+01 -1.2423921538932463e+01 1.1609463383005419e+01 + 9 3.8292360187466699e+00 -1.0939591008422104e+01 -6.1653156521210031e+00 + 10 -1.0179784096931591e+01 -3.8137120628978828e+01 -2.5615317447717789e+01 + 11 -7.9326531747468927e+00 -1.0128019975964287e+01 9.0329309608526653e+00 + 12 9.1232789005425445e+00 -2.0802534271200212e+01 -1.2858441763850259e+00 + 13 -4.6146963183194041e+00 4.5670561600911288e+00 -9.9578597849681803e+00 + 14 1.2739215879030686e+01 -3.8642150216655096e+00 1.6503571167497210e+01 + 15 -6.5847526103965102e+00 6.5963497450079371e+00 -5.6247245288170209e+00 + 16 2.4132051943451234e+01 -2.0319033540021660e+01 8.4322355269270481e+00 + 17 1.0274261619465475e+01 2.9449361969819179e+01 -1.9316123903821403e+00 + 18 -3.6997647733310060e+01 -1.0947746401621526e+01 -1.6629578961300560e+01 + 19 -3.9256408241531076e+01 -2.2382463807934506e+01 8.0129342102328192e+00 + 20 4.7783110745746233e+00 3.9912790246014125e+00 -7.5594792474886994e+00 + 21 3.8335868570185269e+01 1.3373932177703168e+01 8.9430051170050140e-01 + 22 1.1371851688915919e+00 -1.6159654686494026e+01 -3.0950211601893232e+00 + 23 1.4060565420859742e+01 3.1322748484572745e+01 -1.8048941281459044e+01 + 24 3.3628442888690550e+01 2.4220962286047545e+01 1.9996888527020960e+01 + 25 1.4719276033753470e+01 -1.3625470263469874e-01 -1.0322071655999807e+01 + 26 -1.4249585162447449e+01 -3.7792080794524175e+01 3.1320441134517001e+01 + 27 1.1432053736414289e+01 -2.7696572192090461e+00 -6.2728037544129833e-01 + 28 8.4101251609944327e-01 1.3690554585691020e+01 1.7006786391501468e+01 + 29 1.4765171533036368e+01 2.6280904272063154e+01 -6.1090852990239752e-01 + 30 -8.2773313815833216e+00 -6.7691385151057037e+00 -1.9822950854426370e+01 + 31 -4.0014803229910534e+00 -2.6130882228782124e+01 1.6988886222063517e+01 + 32 -4.7439432077277800e+01 -1.6548291228739163e+01 -4.6663826605081349e+00 +... From dc61cc39fc6e394539d99d82a2bd8683b99a41fe Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 9 Feb 2021 09:18:43 -0500 Subject: [PATCH 014/249] rearrange include files --- src/pair_lj_relres.cpp | 11 ++++++----- 1 file changed, 6 insertions(+), 5 deletions(-) diff --git a/src/pair_lj_relres.cpp b/src/pair_lj_relres.cpp index 805c1635ef..6b42568469 100644 --- a/src/pair_lj_relres.cpp +++ b/src/pair_lj_relres.cpp @@ -15,17 +15,18 @@ Contributing author: Mark Chaimovich(RSM) mark.chaimovich@russianschool.com ------------------------------------------------------------------------- */ -#include -#include -#include #include "pair_lj_relres.h" + #include "atom.h" +#include "citeme.h" #include "comm.h" +#include "error.h" #include "force.h" #include "neigh_list.h" #include "memory.h" -#include "error.h" -#include "citeme.h" + +#include +#include using namespace LAMMPS_NS; From caf8e14e5713f47dbf14d7efd15db99c7b1c2cd2 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 9 Feb 2021 09:18:56 -0500 Subject: [PATCH 015/249] should use ev_init() not ev_setup() --- src/pair_lj_relres.cpp | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/src/pair_lj_relres.cpp b/src/pair_lj_relres.cpp index 6b42568469..b326b113d1 100644 --- a/src/pair_lj_relres.cpp +++ b/src/pair_lj_relres.cpp @@ -110,8 +110,7 @@ void PairLJRelRes::compute(int eflag, int vflag) int *ilist,*jlist,*numneigh,**firstneigh; evdwl = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + ev_init(eflag,vflag); double **x = atom->x; double **f = atom->f; From 270a0dfaf6cceebe2e957146eccc46ecfd906646 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 9 Feb 2021 09:19:28 -0500 Subject: [PATCH 016/249] reformat to use LAMMPS coding style --- src/pair_lj_relres.cpp | 247 ++++++++++++++++++----------------------- 1 file changed, 111 insertions(+), 136 deletions(-) diff --git a/src/pair_lj_relres.cpp b/src/pair_lj_relres.cpp index b326b113d1..a867acd7b8 100644 --- a/src/pair_lj_relres.cpp +++ b/src/pair_lj_relres.cpp @@ -151,29 +151,24 @@ void PairLJRelRes::compute(int eflag, int vflag) if (rsq < cutf_inner_sq[itype][jtype]) { r6inv = r2inv*r2inv*r2inv; forcelj = r6inv*(ljf1[itype][jtype]*r6inv-ljf2[itype][jtype]); - } - else - if (rsq < cutfsq[itype][jtype]) { - r = sqrt(rsq); - t = r - cutf_inner[itype][jtype]; - tsq = t*t; - fskin = ljswf1[itype][jtype]+ljswf2[itype][jtype]*t+ - ljswf3[itype][jtype]*tsq+ljswf4[itype][jtype]*tsq*t; - forcelj = fskin*r; - } - else - if (rsq < cut_inner_sq[itype][jtype]) { - r6inv = r2inv*r2inv*r2inv; - forcelj = r6inv*(lj1[itype][jtype]*r6inv-lj2[itype][jtype]); - } - else { - r = sqrt(rsq); - t = r-cut_inner[itype][jtype]; - tsq = t*t; - fskin = ljsw1[itype][jtype]+ljsw2[itype][jtype]*t+ - ljsw3[itype][jtype]*tsq+ljsw4[itype][jtype]*tsq*t; - forcelj = fskin*r; - } + } else if (rsq < cutfsq[itype][jtype]) { + r = sqrt(rsq); + t = r - cutf_inner[itype][jtype]; + tsq = t*t; + fskin = ljswf1[itype][jtype]+ljswf2[itype][jtype]*t+ + ljswf3[itype][jtype]*tsq+ljswf4[itype][jtype]*tsq*t; + forcelj = fskin*r; + } else if (rsq < cut_inner_sq[itype][jtype]) { + r6inv = r2inv*r2inv*r2inv; + forcelj = r6inv*(lj1[itype][jtype]*r6inv-lj2[itype][jtype]); + } else { + r = sqrt(rsq); + t = r-cut_inner[itype][jtype]; + tsq = t*t; + fskin = ljsw1[itype][jtype]+ljsw2[itype][jtype]*t+ + ljsw3[itype][jtype]*tsq+ljsw4[itype][jtype]*tsq*t; + forcelj = fskin*r; + } fpair = factor_lj*forcelj*r2inv; @@ -187,22 +182,21 @@ void PairLJRelRes::compute(int eflag, int vflag) } if (eflag) { - if (rsq < cutf_inner_sq[itype][jtype]) + if (rsq < cutf_inner_sq[itype][jtype]) { evdwl = r6inv*(ljf3[itype][jtype]*r6inv- - ljf4[itype][jtype])-offsetsm[itype][jtype]; - else - if (rsq < cutfsq[itype][jtype]) - evdwl = ljswf0[itype][jtype]-ljswf1[itype][jtype]*t- - ljswf2[itype][jtype]*tsq/2.0-ljswf3[itype][jtype]*tsq*t/3.0- - ljswf4[itype][jtype]*tsq*tsq/4.0-offsetsp[itype][jtype]; - else - if (rsq < cut_inner_sq[itype][jtype]) - evdwl = r6inv*(lj3[itype][jtype]*r6inv- - lj4[itype][jtype])-offset[itype][jtype]; - else - evdwl = ljsw0[itype][jtype]-ljsw1[itype][jtype]*t- - ljsw2[itype][jtype]*tsq/2.0-ljsw3[itype][jtype]*tsq*t/3.0- - ljsw4[itype][jtype]*tsq*tsq/4.0-offset[itype][jtype]; + ljf4[itype][jtype])-offsetsm[itype][jtype]; + } else if (rsq < cutfsq[itype][jtype]) { + evdwl = ljswf0[itype][jtype]-ljswf1[itype][jtype]*t- + ljswf2[itype][jtype]*tsq/2.0-ljswf3[itype][jtype]*tsq*t/3.0- + ljswf4[itype][jtype]*tsq*tsq/4.0-offsetsp[itype][jtype]; + } else if (rsq < cut_inner_sq[itype][jtype]) { + evdwl = r6inv*(lj3[itype][jtype]*r6inv- + lj4[itype][jtype])-offset[itype][jtype]; + } else { + evdwl = ljsw0[itype][jtype]-ljsw1[itype][jtype]*t- + ljsw2[itype][jtype]*tsq/2.0-ljsw3[itype][jtype]*tsq*t/3.0- + ljsw4[itype][jtype]*tsq*tsq/4.0-offset[itype][jtype]; + } evdwl *= factor_lj; } @@ -328,7 +322,7 @@ void PairLJRelRes::coeff(int narg, char **arg) cutf_one = utils::numeric(FLERR,arg[7],false,lmp); cut_inner_one = utils::numeric(FLERR,arg[8],false,lmp); cut_one = utils::numeric(FLERR,arg[9],false,lmp); - } + } if (cut_inner_one <= 0.0 || cut_inner_one > cut_one) error->all(FLERR,"Incorrect args for pair coefficients"); @@ -366,7 +360,7 @@ void PairLJRelRes::coeff(int narg, char **arg) double PairLJRelRes::init_one(int i, int j) { double ljswc0,ljswc3,ljswc4; -// mixing rules: +// mixing rules: // fg and cg - no mixing; // fg and fg or fg anf hybrid - mixing fg parameters only // cg and cg of cg and hybrid - mixing cg parameters only @@ -380,46 +374,40 @@ double PairLJRelRes::init_one(int i, int j) sigma[i][j] = mix_distance(sigma[i][i],sigma[j][j]); sigmaf[i][j] = mix_distance(sigmaf[i][i],sigmaf[j][j]); cut_inner[i][j] = cutf[i][j] = cutf_inner[i][j] = cut[i][j] = 0.0; - } - else - if (epsilon[i][i] == 0.0 || epsilon[j][j] == 0.0) { // fg only - epsilon[i][j] = 0.0; - sigma[i][j] = mix_distance(sigma[i][i],sigma[j][j]); - epsilonf[i][j] = mix_energy(epsilonf[i][i],epsilonf[j][j], - sigmaf[i][i],sigmaf[j][j]); - sigmaf[i][j] = mix_distance(sigmaf[i][i],sigmaf[j][j]); - cutf_inner[i][j] = mix_distance(cutf_inner[i][i],cutf_inner[j][j]); - cutf[i][j] = mix_distance(cutf[i][i],cutf[j][j]); - cut_inner[i][j] = cutf[i][j]; - cut[i][j] = cutf[i][j]; - } - else - if (epsilonf[i][i] == 0.0 || epsilonf[j][j] == 0.0) { // cg only - epsilonf[i][j] = 0.0; - epsilon[i][j] = mix_energy(epsilon[i][i],epsilon[j][j], - sigma[i][i],sigma[j][j]); - sigma[i][j] = mix_distance(sigma[i][i],sigma[j][j]); - sigmaf[i][j] = mix_distance(sigmaf[i][i],sigmaf[j][j]); - cut_inner[i][j] = mix_distance(cut_inner[i][i],cut_inner[j][j]); - cut[i][j] = mix_distance(cut[i][i],cut[j][j]); - cutf_inner[i][j] = mix_distance(cutf_inner[i][i],cutf_inner[j][j]); - cutf[i][j] = mix_distance(cutf[i][i],cutf[j][j]); - } - else { // fg and cg - epsilon[i][j] = mix_energy(epsilon[i][i],epsilon[j][j], - sigma[i][i],sigma[j][j]); - sigma[i][j] = mix_distance(sigma[i][i],sigma[j][j]); - epsilonf[i][j] = mix_energy(epsilonf[i][i],epsilonf[j][j], - sigmaf[i][i],sigmaf[j][j]); - sigmaf[i][j] = mix_distance(sigmaf[i][i],sigmaf[j][j]); - cut_inner[i][j] = mix_distance(cut_inner[i][i],cut_inner[j][j]); - cut[i][j] = mix_distance(cut[i][i],cut[j][j]); - cutf_inner[i][j] = mix_distance(cutf_inner[i][i],cutf_inner[j][j]); - cutf[i][j] = mix_distance(cutf[i][i],cutf[j][j]); - } + } else if (epsilon[i][i] == 0.0 || epsilon[j][j] == 0.0) { // fg only + epsilon[i][j] = 0.0; + sigma[i][j] = mix_distance(sigma[i][i],sigma[j][j]); + epsilonf[i][j] = mix_energy(epsilonf[i][i],epsilonf[j][j], + sigmaf[i][i],sigmaf[j][j]); + sigmaf[i][j] = mix_distance(sigmaf[i][i],sigmaf[j][j]); + cutf_inner[i][j] = mix_distance(cutf_inner[i][i],cutf_inner[j][j]); + cutf[i][j] = mix_distance(cutf[i][i],cutf[j][j]); + cut_inner[i][j] = cutf[i][j]; + cut[i][j] = cutf[i][j]; + } else if (epsilonf[i][i] == 0.0 || epsilonf[j][j] == 0.0) { // cg only + epsilonf[i][j] = 0.0; + epsilon[i][j] = mix_energy(epsilon[i][i],epsilon[j][j], + sigma[i][i],sigma[j][j]); + sigma[i][j] = mix_distance(sigma[i][i],sigma[j][j]); + sigmaf[i][j] = mix_distance(sigmaf[i][i],sigmaf[j][j]); + cut_inner[i][j] = mix_distance(cut_inner[i][i],cut_inner[j][j]); + cut[i][j] = mix_distance(cut[i][i],cut[j][j]); + cutf_inner[i][j] = mix_distance(cutf_inner[i][i],cutf_inner[j][j]); + cutf[i][j] = mix_distance(cutf[i][i],cutf[j][j]); + } else { // fg and cg + epsilon[i][j] = mix_energy(epsilon[i][i],epsilon[j][j], + sigma[i][i],sigma[j][j]); + sigma[i][j] = mix_distance(sigma[i][i],sigma[j][j]); + epsilonf[i][j] = mix_energy(epsilonf[i][i],epsilonf[j][j], + sigmaf[i][i],sigmaf[j][j]); + sigmaf[i][j] = mix_distance(sigmaf[i][i],sigmaf[j][j]); + cut_inner[i][j] = mix_distance(cut_inner[i][i],cut_inner[j][j]); + cut[i][j] = mix_distance(cut[i][i],cut[j][j]); + cutf_inner[i][j] = mix_distance(cutf_inner[i][i],cutf_inner[j][j]); + cutf[i][j] = mix_distance(cutf[i][i],cutf[j][j]); + } } - cut_inner_sq[i][j] = cut_inner[i][j]*cut_inner[i][j]; cutf_inner_sq[i][j] = cutf_inner[i][j]*cutf_inner[i][j]; cutfsq[i][j] = cutf[i][j]*cutf[i][j]; @@ -440,12 +428,11 @@ double PairLJRelRes::init_one(int i, int j) cut_inner_sq[i][j]; ljsw3[i][j] = -(3.0/tsq) * (ljsw1[i][j] + 2.0/3.0*ljsw2[i][j]*t); ljsw4[i][j] = -1.0/(3.0*tsq) * (ljsw2[i][j] + 2.0*ljsw3[i][j]*t); - if (offset_flag) + if (offset_flag) { offset[i][j] = ljsw0[i][j] - ljsw1[i][j]*t - ljsw2[i][j]*tsq/2.0 - - ljsw3[i][j]*tsq*t/3.0 - ljsw4[i][j]*tsq*tsq/4.0; - else offset[i][j] = 0.0; - } - else { + ljsw3[i][j]*tsq*t/3.0 - ljsw4[i][j]*tsq*tsq/4.0; + } else offset[i][j] = 0.0; + } else { ljsw0[i][j] = 0.0; ljsw1[i][j] = 0.0; ljsw2[i][j] = 0.0; @@ -455,9 +442,8 @@ double PairLJRelRes::init_one(int i, int j) if (offset_flag) offset[i][j] = 4.0*epsilon[i][j]*(pow(ratio,12.0) - pow(ratio,6.0)); else offset[i][j] = 0.0; - } - } - else { + } + } else { ljsw0[i][j] = 0.0; ljsw1[i][j] = 0.0; ljsw2[i][j] = 0.0; @@ -488,8 +474,7 @@ double PairLJRelRes::init_one(int i, int j) ljswf4[i][j] = -1.0/(3.0*tsq) * (ljswf2[i][j] + 2.0*ljswf3[i][j]*t); offsetsp[i][j] = ljswf0[i][j] - ljswf1[i][j]*t - ljswf2[i][j]*tsq/2.0- ljswf3[i][j]*tsq*t/3.0 - ljswf4[i][j]*tsq*tsq/4.0; - } - else { + } else { ljswf0[i][j] = 0.0; ljswf1[i][j] = 0.0; ljswf2[i][j] = 0.0; @@ -498,8 +483,7 @@ double PairLJRelRes::init_one(int i, int j) double ratio = sigmaf[i][j] / cutf_inner[i][j]; offsetsp[i][j] = 4.0*epsilonf[i][j]*(pow(ratio,12.0) - pow(ratio,6.0)); } - } - else { + } else { ljswf0[i][j] = 0.0; ljswf1[i][j] = 0.0; ljswf2[i][j] = 0.0; @@ -524,32 +508,30 @@ double PairLJRelRes::init_one(int i, int j) double Ft = r6inv * (lj1[i][j] * r6inv - lj2[i][j]) / cutf[i][j]; double dFt = -r6inv * (13.0*lj1[i][j]*r6inv - 7.0*lj2[i][j]) * r2inv; double A = Ft + dFt * t / 3.0; - + ljswc3 = 3.0 * A * tsqinv; ljswc4 = -(2.0 * Ft + dFt * t) * tsqinv / t; ljswc0 = Et + ljswc3 * t * tsq /3.0 + ljswc4 * tsq * tsq / 4.0; offsetsm[i][j] = ljswc0; - } - else { + } else { ljswc0 = 0.0; ljswc3 = 0.0; ljswc4 = 0.0; double ratio = sigma[i][j] / cutf_inner[i][j]; offsetsm[i][j] = 4.0*epsilon[i][j]*(pow(ratio,12.0) - pow(ratio,6.0)); } - } - else { + } else { ljswc0 = 0.0; ljswc3 = 0.0; ljswc4 = 0.0; offsetsm[i][j] = 0.0; } -// combine cutf coefficients + // combine cutf coefficients ljswf0[i][j] += ljswc0; ljswf3[i][j] += ljswc3; ljswf4[i][j] += ljswc4; -// combine shifting constants + // combine shifting constants offsetsp[i][j] += offset[i][j]; offsetsm[i][j] = offsetsp[i][j] - offsetsm[i][j]; @@ -723,47 +705,40 @@ double PairLJRelRes::single(int i, int j, int itype, int jtype, double rsq, if (rsq < cutf_inner_sq[itype][jtype]) { r6inv = r2inv*r2inv*r2inv; forcelj = r6inv*(ljf1[itype][jtype]*r6inv-ljf2[itype][jtype]); - } - else - if (rsq < cutfsq[itype][jtype]) { - r = sqrt(rsq); - t = r - cutf_inner[itype][jtype]; - tsq = t*t; - fskin = ljswf1[itype][jtype]+ljswf2[itype][jtype]*t+ - ljswf3[itype][jtype]*tsq+ljswf4[itype][jtype]*tsq*t; - forcelj = fskin*r; - } - else - if (rsq < cut_inner_sq[itype][jtype]) { - r6inv = r2inv*r2inv*r2inv; - forcelj = r6inv * (lj1[itype][jtype]*r6inv-lj2[itype][jtype]); - } - else { - r = sqrt(rsq); - t = r - cut_inner[itype][jtype]; - tsq = t*t; - fskin = ljsw1[itype][jtype] + ljsw2[itype][jtype]*t + - ljsw3[itype][jtype]*tsq + ljsw4[itype][jtype]*tsq*t; - forcelj = fskin*r; - } + } else if (rsq < cutfsq[itype][jtype]) { + r = sqrt(rsq); + t = r - cutf_inner[itype][jtype]; + tsq = t*t; + fskin = ljswf1[itype][jtype]+ljswf2[itype][jtype]*t+ + ljswf3[itype][jtype]*tsq+ljswf4[itype][jtype]*tsq*t; + forcelj = fskin*r; + } else if (rsq < cut_inner_sq[itype][jtype]) { + r6inv = r2inv*r2inv*r2inv; + forcelj = r6inv * (lj1[itype][jtype]*r6inv-lj2[itype][jtype]); + } else { + r = sqrt(rsq); + t = r - cut_inner[itype][jtype]; + tsq = t*t; + fskin = ljsw1[itype][jtype] + ljsw2[itype][jtype]*t + + ljsw3[itype][jtype]*tsq + ljsw4[itype][jtype]*tsq*t; + forcelj = fskin*r; + } fforce = factor_lj*forcelj*r2inv; - if (rsq < cutf_inner_sq[itype][jtype]) + if (rsq < cutf_inner_sq[itype][jtype]) { philj = r6inv*(ljf3[itype][jtype]*r6inv- - ljf4[itype][jtype])-offsetsm[itype][jtype]; - else - if (rsq < cutfsq[itype][jtype]) - philj = ljswf0[itype][jtype]-ljswf1[itype][jtype]*t- - ljswf2[itype][jtype]*tsq/2.0-ljswf3[itype][jtype]*tsq*t/3.0- - ljswf4[itype][jtype]*tsq*tsq/4.0-offsetsp[itype][jtype]; - else - if (rsq < cut_inner_sq[itype][jtype]) - philj = r6inv * (lj3[itype][jtype]*r6inv - lj4[itype][jtype]) - - offset[itype][jtype]; - else - philj = ljsw0[itype][jtype] - ljsw1[itype][jtype]*t - - ljsw2[itype][jtype]*tsq/2.0 - ljsw3[itype][jtype]*tsq*t/3.0 - - ljsw4[itype][jtype]*tsq*tsq/4.0 - offset[itype][jtype]; - + ljf4[itype][jtype])-offsetsm[itype][jtype]; + } else if (rsq < cutfsq[itype][jtype]) { + philj = ljswf0[itype][jtype]-ljswf1[itype][jtype]*t- + ljswf2[itype][jtype]*tsq/2.0-ljswf3[itype][jtype]*tsq*t/3.0- + ljswf4[itype][jtype]*tsq*tsq/4.0-offsetsp[itype][jtype]; + } else if (rsq < cut_inner_sq[itype][jtype]) { + philj = r6inv * (lj3[itype][jtype]*r6inv - lj4[itype][jtype]) - + offset[itype][jtype]; + } else { + philj = ljsw0[itype][jtype] - ljsw1[itype][jtype]*t - + ljsw2[itype][jtype]*tsq/2.0 - ljsw3[itype][jtype]*tsq*t/3.0 - + ljsw4[itype][jtype]*tsq*tsq/4.0 - offset[itype][jtype]; + } return factor_lj*philj; } From 2773bd7276b5b0fdaf592377aee056f29ebbe848 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 9 Feb 2021 09:24:19 -0500 Subject: [PATCH 017/249] add multi-thread version of lj/relres --- src/USER-OMP/pair_lj_relres_omp.cpp | 194 ++++++++++++++++++++++++++++ src/USER-OMP/pair_lj_relres_omp.h | 48 +++++++ 2 files changed, 242 insertions(+) create mode 100644 src/USER-OMP/pair_lj_relres_omp.cpp create mode 100644 src/USER-OMP/pair_lj_relres_omp.h diff --git a/src/USER-OMP/pair_lj_relres_omp.cpp b/src/USER-OMP/pair_lj_relres_omp.cpp new file mode 100644 index 0000000000..15f1905d0e --- /dev/null +++ b/src/USER-OMP/pair_lj_relres_omp.cpp @@ -0,0 +1,194 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://lammps.sandia.gov/, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + This software is distributed under the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Axel Kohlmeyer (Temple U) +------------------------------------------------------------------------- */ + +#include "pair_lj_relres_omp.h" + +#include "atom.h" +#include "comm.h" +#include "force.h" +#include "neigh_list.h" +#include "suffix.h" + +#include + +#include "omp_compat.h" +using namespace LAMMPS_NS; + +/* ---------------------------------------------------------------------- */ + +PairLJRelResOMP::PairLJRelResOMP(LAMMPS *lmp) : + PairLJRelRes(lmp), ThrOMP(lmp, THR_PAIR) +{ + suffix_flag |= Suffix::OMP; + respa_enable = 0; +} + +/* ---------------------------------------------------------------------- */ + +void PairLJRelResOMP::compute(int eflag, int vflag) +{ + ev_init(eflag,vflag); + + const int nall = atom->nlocal + atom->nghost; + const int nthreads = comm->nthreads; + const int inum = list->inum; + +#if defined(_OPENMP) +#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag) +#endif + { + int ifrom, ito, tid; + + loop_setup_thr(ifrom, ito, tid, inum, nthreads); + ThrData *thr = fix->get_thr(tid); + thr->timer(Timer::START); + ev_setup_thr(eflag, vflag, nall, eatom, vatom, nullptr, thr); + + if (evflag) { + if (eflag) { + if (force->newton_pair) eval<1,1,1>(ifrom, ito, thr); + else eval<1,1,0>(ifrom, ito, thr); + } else { + if (force->newton_pair) eval<1,0,1>(ifrom, ito, thr); + else eval<1,0,0>(ifrom, ito, thr); + } + } else { + if (force->newton_pair) eval<0,0,1>(ifrom, ito, thr); + else eval<0,0,0>(ifrom, ito, thr); + } + + thr->timer(Timer::PAIR); + reduce_thr(this, eflag, vflag, thr); + } // end of omp parallel region +} + +template +void PairLJRelResOMP::eval(int iifrom, int iito, ThrData * const thr) +{ + int i,j,ii,jj,jnum,itype,jtype; + double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair; + double rsq,r2inv,r6inv,forcelj,factor_lj; + double r,t,tsq,fskin; + int *ilist,*jlist,*numneigh,**firstneigh; + + evdwl = 0.0; + + const dbl3_t * _noalias const x = (dbl3_t *) atom->x[0]; + dbl3_t * _noalias const f = (dbl3_t *) thr->get_f()[0]; + const int * _noalias const type = atom->type; + const int nlocal = atom->nlocal; + const double * _noalias const special_lj = force->special_lj; + double fxtmp,fytmp,fztmp; + + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + // loop over neighbors of my atoms + + for (ii = iifrom; ii < iito; ++ii) { + + i = ilist[ii]; + xtmp = x[i].x; + ytmp = x[i].y; + ztmp = x[i].z; + itype = type[i]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + fxtmp=fytmp=fztmp=0.0; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + factor_lj = special_lj[sbmask(j)]; + j &= NEIGHMASK; + + delx = xtmp - x[j].x; + dely = ytmp - x[j].y; + delz = ztmp - x[j].z; + rsq = delx*delx + dely*dely + delz*delz; + jtype = type[j]; + + if (rsq < cutsq[itype][jtype]) { + r2inv = 1.0/rsq; + if (rsq < cutf_inner_sq[itype][jtype]) { + r6inv = r2inv*r2inv*r2inv; + forcelj = r6inv*(ljf1[itype][jtype]*r6inv-ljf2[itype][jtype]); + } else if (rsq < cutfsq[itype][jtype]) { + r = sqrt(rsq); + t = r - cutf_inner[itype][jtype]; + tsq = t*t; + fskin = ljswf1[itype][jtype]+ljswf2[itype][jtype]*t+ + ljswf3[itype][jtype]*tsq+ljswf4[itype][jtype]*tsq*t; + forcelj = fskin*r; + } else if (rsq < cut_inner_sq[itype][jtype]) { + r6inv = r2inv*r2inv*r2inv; + forcelj = r6inv*(lj1[itype][jtype]*r6inv-lj2[itype][jtype]); + } else { + r = sqrt(rsq); + t = r-cut_inner[itype][jtype]; + tsq = t*t; + fskin = ljsw1[itype][jtype]+ljsw2[itype][jtype]*t+ + ljsw3[itype][jtype]*tsq+ljsw4[itype][jtype]*tsq*t; + forcelj = fskin*r; + } + + fpair = factor_lj*forcelj*r2inv; + + fxtmp += delx*fpair; + fytmp += dely*fpair; + fztmp += delz*fpair; + if (NEWTON_PAIR || j < nlocal) { + f[j].x -= delx*fpair; + f[j].y -= dely*fpair; + f[j].z -= delz*fpair; + } + + if (EFLAG) { + if (rsq < cutf_inner_sq[itype][jtype]) { + evdwl = r6inv*(ljf3[itype][jtype]*r6inv- + ljf4[itype][jtype])-offsetsm[itype][jtype]; + } else if (rsq < cutfsq[itype][jtype]) { + evdwl = ljswf0[itype][jtype]-ljswf1[itype][jtype]*t- + ljswf2[itype][jtype]*tsq/2.0-ljswf3[itype][jtype]*tsq*t/3.0- + ljswf4[itype][jtype]*tsq*tsq/4.0-offsetsp[itype][jtype]; + } else if (rsq < cut_inner_sq[itype][jtype]) { + evdwl = r6inv*(lj3[itype][jtype]*r6inv- + lj4[itype][jtype])-offset[itype][jtype]; + } else { + evdwl = ljsw0[itype][jtype]-ljsw1[itype][jtype]*t- + ljsw2[itype][jtype]*tsq/2.0-ljsw3[itype][jtype]*tsq*t/3.0- + ljsw4[itype][jtype]*tsq*tsq/4.0-offset[itype][jtype]; + } + evdwl *= factor_lj; + } + + if (EVFLAG) ev_tally_thr(this,i,j,nlocal,NEWTON_PAIR, + evdwl,0.0,fpair,delx,dely,delz,thr); + } + } + f[i].x += fxtmp; + f[i].y += fytmp; + f[i].z += fztmp; + } +} + +/* ---------------------------------------------------------------------- */ + +double PairLJRelResOMP::memory_usage() +{ + double bytes = memory_usage_thr(); + bytes += PairLJRelRes::memory_usage(); + + return bytes; +} diff --git a/src/USER-OMP/pair_lj_relres_omp.h b/src/USER-OMP/pair_lj_relres_omp.h new file mode 100644 index 0000000000..a367a1bc87 --- /dev/null +++ b/src/USER-OMP/pair_lj_relres_omp.h @@ -0,0 +1,48 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Axel Kohlmeyer (Temple U) +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS + +PairStyle(lj/relres/omp,PairLJRelResOMP) + +#else + +#ifndef LMP_PAIR_LJ_RELRES_OMP_H +#define LMP_PAIR_LJ_RELRES_OMP_H + +#include "pair_lj_relres.h" +#include "thr_omp.h" + +namespace LAMMPS_NS { + +class PairLJRelResOMP : public PairLJRelRes, public ThrOMP { + + public: + PairLJRelResOMP(class LAMMPS *); + + virtual void compute(int, int); + virtual double memory_usage(); + + private: + template + void eval(int ifrom, int ito, ThrData * const thr); +}; + +} + +#endif +#endif From 12e8b9eb8b5ba3421fbfc6d34d0f0658d2d3cc68 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 9 Feb 2021 09:40:23 -0500 Subject: [PATCH 018/249] include references to USER-OMP accelerator variant --- doc/src/Commands_pair.rst | 2 +- doc/src/pair_lj_relres.rst | 11 ++++++++++- 2 files changed, 11 insertions(+), 2 deletions(-) diff --git a/doc/src/Commands_pair.rst b/doc/src/Commands_pair.rst index 21523f421e..3907a625e5 100644 --- a/doc/src/Commands_pair.rst +++ b/doc/src/Commands_pair.rst @@ -163,7 +163,7 @@ OPT. * :doc:`lj/long/dipole/long ` * :doc:`lj/long/tip4p/long (o) ` * :doc:`lj/mdf ` - * :doc:`lj/relres ` + * :doc:`lj/relres (o) ` * :doc:`lj/sdk (gko) ` * :doc:`lj/sdk/coul/long (go) ` * :doc:`lj/sdk/coul/msm (o) ` diff --git a/doc/src/pair_lj_relres.rst b/doc/src/pair_lj_relres.rst index c0d3ae0103..419ddcea4e 100644 --- a/doc/src/pair_lj_relres.rst +++ b/doc/src/pair_lj_relres.rst @@ -1,8 +1,11 @@ .. index:: pair_style lj/relres +.. index:: pair_style lj/relres/omp pair_style lj/relres command ============================ +Accelerator Variants: *lj/relres/omp* + Syntax """""" @@ -53,7 +56,7 @@ Details can be found in :ref:`(Chaimovich) `. Energy and force resulting from this methodology can be plotted via the :doc:`pair_write ` command to see the effect. -In implementation of *lj/relres* style, atoms are grouped in the way that one of the atoms in the group plays the role of a coarse-grained site for the calculation +In the implementation of *lj/relres* style, atoms are grouped in the way that one of the atoms in the group plays the role of a coarse-grained site for the calculation of interactions beyond :math:`r_{so}` distance while continuing to play the role of a fine-grained site for shorter distances. This atom must be defined as a different atom type. Other atoms in the group participate in the fine-grained interactions only. @@ -81,6 +84,12 @@ Additional parameters can be defined to specify different :math:`r_{si}`, :math: These parameters are optional and they are used to override global values defined in the pair_style command. If this override option is used, all four values must be specified. If not specified, the global values for :math:`r_{si}`, :math:`r_{so}`, :math:`r_{ci}`, and :math:`r_{co}` are used. +---------- + +.. include:: accel_styles.rst + +---------- + Mixing, shift, table, tail correction, restart, rRESPA info """"""""""""""""""""""""""""""""""""""""""""""""""""""""""" From b75f046146337443ef9968d24d0cfebdb3b2a9cd Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 9 Feb 2021 09:47:32 -0500 Subject: [PATCH 019/249] update pair_coeff in lj/relres unit test to FG and CG atoms --- .../tests/atomic-pair-lj_relres.yaml | 142 +++++++++--------- 1 file changed, 72 insertions(+), 70 deletions(-) diff --git a/unittest/force-styles/tests/atomic-pair-lj_relres.yaml b/unittest/force-styles/tests/atomic-pair-lj_relres.yaml index b4c1667fe2..488e18f959 100644 --- a/unittest/force-styles/tests/atomic-pair-lj_relres.yaml +++ b/unittest/force-styles/tests/atomic-pair-lj_relres.yaml @@ -1,6 +1,6 @@ --- lammps_version: 24 Dec 2020 -date_generated: Tue Feb 9 08:39:39 202 +date_generated: Tue Feb 9 09:46:34 202 epsilon: 5e-13 prerequisites: ! | pair born @@ -9,81 +9,83 @@ post_commands: ! "" input_file: in.metal pair_style: lj/relres 4.0 5.0 7.0 8.0 pair_coeff: ! | - * * 0.00121585 3.905 0 3.905 + 1 1 0.00121585 3.905 0 3.905 + 1 2 0.00121585 3.905 0.00121585 3.905 + 2 2 0.00121585 3.905 0.00121585 3.905 extract: ! "" natoms: 32 -init_vdwl: 279.301128838099 +init_vdwl: 278.180950996338 init_coul: 0 init_stress: ! |2- - 1.1885934977369029e+03 1.1647547562790007e+03 1.0948729746210463e+03 6.8495746239060011e+01 -3.1667132181107065e+00 -3.0318166070296655e+01 + 1.1877397131221412e+03 1.1638761902735005e+03 1.0939934354329380e+03 6.8492993891187240e+01 -3.1686913926055702e+00 -3.0318931219574608e+01 init_forces: ! |2 - 1 1.1259860244845463e-01 1.5003317088095713e+01 3.7154430714556219e+00 - 2 -3.9368024395356986e+00 -1.5797220942893972e+01 9.8265662963417881e+00 - 3 -9.8212699008873425e+00 4.5398978625491061e+01 -1.1984568800555655e+01 - 4 3.8626233021738514e+00 -2.2369702572405821e+00 -9.8658077712180106e+00 - 5 1.7420648978650320e+01 3.5004231190152268e+01 5.4596445743209374e+00 - 6 9.1356889683770870e+00 4.9835513144100938e+00 -2.4129298081437955e+00 - 7 -1.5766768839612466e+01 2.0974719533402542e+01 -2.6144681390006244e+00 - 8 -1.5182645210371469e+01 -1.2451871000131300e+01 1.1636061163818402e+01 - 9 3.8082126567375045e+00 -1.0908091753760990e+01 -6.1448610189639936e+00 - 10 -1.0396126916042991e+01 -3.8365689481055796e+01 -2.5800564006425752e+01 - 11 -7.9543916966340316e+00 -1.0117090826823723e+01 9.0616486847452755e+00 - 12 9.1242312058709949e+00 -2.0897462328919630e+01 -1.2962762839713815e+00 - 13 -4.5914501889192598e+00 4.6106950760606091e+00 -1.0001096242731165e+01 - 14 1.2749278744692543e+01 -3.9972702625431760e+00 1.6639443150862100e+01 - 15 -6.5962342399480844e+00 6.6162838968023268e+00 -5.6424120373894500e+00 - 16 2.4351596067260029e+01 -2.0415015871956605e+01 8.4819186481699997e+00 - 17 1.0298918135638980e+01 2.9546934223074803e+01 -1.9336066774578242e+00 - 18 -3.7194932178599629e+01 -1.1030335938215714e+01 -1.6710210731065885e+01 - 19 -3.9497201948360157e+01 -2.2552418439254399e+01 8.0703942921434528e+00 - 20 4.7861644722624073e+00 3.9745927005333681e+00 -7.5617683824635717e+00 - 21 3.8528333855376594e+01 1.3520822456695713e+01 8.5245210870630039e-01 - 22 1.1074801722494854e+00 -1.6208305134867246e+01 -3.0970826045657045e+00 - 23 1.4114048975873473e+01 3.1494345809033138e+01 -1.8143188570157228e+01 - 24 3.3881460297964118e+01 2.4369665941184302e+01 2.0077630033355778e+01 - 25 1.4753417786759266e+01 -1.6820877058240002e-01 -1.0356970984594614e+01 - 26 -1.4396545720357624e+01 -3.8109420812573923e+01 3.1516759265834466e+01 - 27 1.1458917123968050e+01 -2.7659010139889286e+00 -6.0225457327424792e-01 - 28 8.6836234179545713e-01 1.3711173416808574e+01 1.7060812946158983e+01 - 29 1.4886732997215466e+01 2.6416513400430276e+01 -6.3616890215849375e-01 - 30 -8.3054511016170292e+00 -6.7853873555104807e+00 -1.9926832553790909e+01 - 31 -3.9724264999238437e+00 -2.6202116576319721e+01 1.7034962139618088e+01 - 32 -4.7636467804504470e+01 -1.6617047905536200e+01 -4.7026682876029406e+00 -run_vdwl: 278.907408028528 + 1 1.1257725802206693e-01 1.5003115850475984e+01 3.7161715906573249e+00 + 2 -3.9371074133244033e+00 -1.5797318896888202e+01 9.8265483014448343e+00 + 3 -9.8213019857385877e+00 4.5398626929289222e+01 -1.1984345677554444e+01 + 4 3.8619783724436347e+00 -2.2367670285503563e+00 -9.8667499113042698e+00 + 5 1.7421331278287461e+01 3.5003615980663376e+01 5.4604696757275848e+00 + 6 9.1359404522604510e+00 4.9829473194427507e+00 -2.4129924428156402e+00 + 7 -1.5766701507678247e+01 2.0974333341024735e+01 -2.6155159105794188e+00 + 8 -1.5183115657866077e+01 -1.2451351620442299e+01 1.1636254945740577e+01 + 9 3.8090425554608491e+00 -1.0907791092741443e+01 -6.1447809963829947e+00 + 10 -1.0395436945303533e+01 -3.8367074884512746e+01 -2.5800182132854442e+01 + 11 -7.9545805384553478e+00 -1.0115999734551822e+01 9.0610883954699659e+00 + 12 9.1249981420231450e+00 -2.0896442188182313e+01 -1.2969177591443883e+00 + 13 -4.5921575862854080e+00 4.6114711730821698e+00 -1.0000636415917823e+01 + 14 1.2749517192690996e+01 -3.9970170399846938e+00 1.6639389558970819e+01 + 15 -6.5965824174094028e+00 6.6153731373766966e+00 -5.6427929840815771e+00 + 16 2.4351513585083858e+01 -2.0415196023133920e+01 8.4814988111712459e+00 + 17 1.0299109427501774e+01 2.9546303629211895e+01 -1.9341947600693978e+00 + 18 -3.7195187867020032e+01 -1.1030315937513105e+01 -1.6710107278365474e+01 + 19 -3.9497427656163509e+01 -2.2552418505155995e+01 8.0707729455886117e+00 + 20 4.7864511359094548e+00 3.9752456387755553e+00 -7.5621289377276177e+00 + 21 3.8528644298025895e+01 1.3519655659162099e+01 8.5256493265734801e-01 + 22 1.1077729180999789e+00 -1.6208072481067383e+01 -3.0979650557204157e+00 + 23 1.4113913436346907e+01 3.1494001129414158e+01 -1.8142897754964714e+01 + 24 3.3881181432547542e+01 2.4370415248363962e+01 2.0078166368292568e+01 + 25 1.4753375696198107e+01 -1.6860224492541906e-01 -1.0357256153984068e+01 + 26 -1.4396504175389046e+01 -3.8109515237450715e+01 3.1516681941309770e+01 + 27 1.1459132062617343e+01 -2.7648747331934835e+00 -6.0134710728971097e-01 + 28 8.6792370740090519e-01 1.3711362475104321e+01 1.7060845401384995e+01 + 29 1.4886320532090263e+01 2.6415990570893030e+01 -6.3587763727632818e-01 + 30 -8.3053344792491117e+00 -6.7854505410487436e+00 -1.9926676569327796e+01 + 31 -3.9722675775001202e+00 -2.6202171362782902e+01 1.7034787150328516e+01 + 32 -4.7637017675627781e+01 -1.6616078530154439e+01 -4.7018745333836263e+00 +run_vdwl: 277.787230338519 run_coul: 0 run_stress: ! |2- - 1.1869582941744316e+03 1.1630330649726002e+03 1.0934745640340668e+03 6.7874527139361220e+01 -3.2791466148113124e+00 -3.0119148891130731e+01 + 1.1861045479571328e+03 1.1621545499754693e+03 1.0925950582629255e+03 6.7871794269310669e+01 -3.2811225906376507e+00 -3.0119921761225132e+01 run_forces: ! |2 - 1 5.0780550208827949e-02 1.4972771715353153e+01 3.7075409377513640e+00 - 2 -3.9378011019080201e+00 -1.5782702003558674e+01 9.8125835350550048e+00 - 3 -9.7425012213462487e+00 4.5034214152670593e+01 -1.1964000034610670e+01 - 4 3.8468163506795570e+00 -2.2102283039258772e+00 -9.8618121707841269e+00 - 5 1.7285618872211749e+01 3.4803682490409898e+01 5.5116753254663156e+00 - 6 9.1362658106818611e+00 4.9911868302193616e+00 -2.4069283275576892e+00 - 7 -1.5710799127537367e+01 2.0948531983464250e+01 -2.6342085935319979e+00 - 8 -1.5190540317197170e+01 -1.2423921538932463e+01 1.1609463383005419e+01 - 9 3.8292360187466699e+00 -1.0939591008422104e+01 -6.1653156521210031e+00 - 10 -1.0179784096931591e+01 -3.8137120628978828e+01 -2.5615317447717789e+01 - 11 -7.9326531747468927e+00 -1.0128019975964287e+01 9.0329309608526653e+00 - 12 9.1232789005425445e+00 -2.0802534271200212e+01 -1.2858441763850259e+00 - 13 -4.6146963183194041e+00 4.5670561600911288e+00 -9.9578597849681803e+00 - 14 1.2739215879030686e+01 -3.8642150216655096e+00 1.6503571167497210e+01 - 15 -6.5847526103965102e+00 6.5963497450079371e+00 -5.6247245288170209e+00 - 16 2.4132051943451234e+01 -2.0319033540021660e+01 8.4322355269270481e+00 - 17 1.0274261619465475e+01 2.9449361969819179e+01 -1.9316123903821403e+00 - 18 -3.6997647733310060e+01 -1.0947746401621526e+01 -1.6629578961300560e+01 - 19 -3.9256408241531076e+01 -2.2382463807934506e+01 8.0129342102328192e+00 - 20 4.7783110745746233e+00 3.9912790246014125e+00 -7.5594792474886994e+00 - 21 3.8335868570185269e+01 1.3373932177703168e+01 8.9430051170050140e-01 - 22 1.1371851688915919e+00 -1.6159654686494026e+01 -3.0950211601893232e+00 - 23 1.4060565420859742e+01 3.1322748484572745e+01 -1.8048941281459044e+01 - 24 3.3628442888690550e+01 2.4220962286047545e+01 1.9996888527020960e+01 - 25 1.4719276033753470e+01 -1.3625470263469874e-01 -1.0322071655999807e+01 - 26 -1.4249585162447449e+01 -3.7792080794524175e+01 3.1320441134517001e+01 - 27 1.1432053736414289e+01 -2.7696572192090461e+00 -6.2728037544129833e-01 - 28 8.4101251609944327e-01 1.3690554585691020e+01 1.7006786391501468e+01 - 29 1.4765171533036368e+01 2.6280904272063154e+01 -6.1090852990239752e-01 - 30 -8.2773313815833216e+00 -6.7691385151057037e+00 -1.9822950854426370e+01 - 31 -4.0014803229910534e+00 -2.6130882228782124e+01 1.6988886222063517e+01 - 32 -4.7439432077277800e+01 -1.6548291228739163e+01 -4.6663826605081349e+00 + 1 5.0761504793041319e-02 1.4972569031846831e+01 3.7082674582636526e+00 + 2 -3.9381058430565288e+00 -1.5782802165860760e+01 9.8125660936307053e+00 + 3 -9.7425327584084691e+00 4.5033863259233172e+01 -1.1963779315033937e+01 + 4 3.8461752102094633e+00 -2.2100266107527706e+00 -9.8627527183535459e+00 + 5 1.7286298464840606e+01 3.4803069057765718e+01 5.5124972577097848e+00 + 6 9.1365148074930023e+00 4.9905844771929031e+00 -2.4069911355223432e+00 + 7 -1.5710733381690963e+01 2.0948145953415406e+01 -2.6352545999033143e+00 + 8 -1.5191011151562712e+01 -1.2423405537748620e+01 1.1609656474941872e+01 + 9 3.8300649394200663e+00 -1.0939289188313623e+01 -6.1652357236607127e+00 + 10 -1.0179095304450680e+01 -3.8138499760472136e+01 -2.5614937128525611e+01 + 11 -7.9328424473210770e+00 -1.0126931858947339e+01 9.0323728831931760e+00 + 12 9.1240445709604625e+00 -2.0801517592482849e+01 -1.2864845436518126e+00 + 13 -4.6154026287895666e+00 4.5678314059294269e+00 -9.9574005013456635e+00 + 14 1.2739453844823467e+01 -3.8639640724167696e+00 1.6503517451482374e+01 + 15 -6.5851001501170838e+00 6.5954448786505750e+00 -5.6251052965943709e+00 + 16 2.4131969420516253e+01 -2.0319213195026325e+01 8.4318175142187748e+00 + 17 1.0274453472246744e+01 2.9448733262109759e+01 -1.9321994588155988e+00 + 18 -3.6997902937678973e+01 -1.0947728341166549e+01 -1.6629476705430637e+01 + 19 -3.9256632036490366e+01 -2.2382462798833316e+01 8.0133124681507351e+00 + 20 4.7785967094492916e+00 3.9919292918758300e+00 -7.5598392292642806e+00 + 21 3.8336179494883886e+01 1.3372767736301565e+01 8.9441495342140864e-01 + 22 1.1374772919402263e+00 -1.6159423036575365e+01 -3.0958996778988328e+00 + 23 1.4060431172656273e+01 3.1322405912593315e+01 -1.8048650528231175e+01 + 24 3.3628163932173699e+01 2.4221707885083035e+01 1.9997423960892526e+01 + 25 1.4719235839277802e+01 -1.3664529090023003e-01 -1.0322356751316049e+01 + 26 -1.4249543090594170e+01 -3.7792175725759691e+01 3.1320364026272529e+01 + 27 1.1432267884704974e+01 -2.7686316107074638e+00 -6.2637494606673982e-01 + 28 8.4057547201635785e-01 1.3690742783314787e+01 1.7006819241247609e+01 + 29 1.4764759789215882e+01 2.6280384715684544e+01 -6.1061690968417726e-01 + 30 -8.2772161889870315e+00 -6.7692020199003098e+00 -1.9822795745009806e+01 + 31 -4.0013247597925483e+00 -2.6130935247333245e+01 1.6988712159243850e+01 + 32 -4.7439981142681432e+01 -1.6547325597799496e+01 -4.6655910283603808e+00 ... From e054b6c1d20269419432b894e23083330014d589 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 9 Feb 2021 09:49:45 -0500 Subject: [PATCH 020/249] reformat and improve grammar --- doc/src/pair_lj_relres.rst | 66 +++++++++++++++++++++++++------------- 1 file changed, 44 insertions(+), 22 deletions(-) diff --git a/doc/src/pair_lj_relres.rst b/doc/src/pair_lj_relres.rst index 419ddcea4e..b97cb5361f 100644 --- a/doc/src/pair_lj_relres.rst +++ b/doc/src/pair_lj_relres.rst @@ -30,10 +30,13 @@ Examples Description """"""""""" -Style *lj/relres* computes a LJ interaction with RelRes methodology developed by :ref:`Chaimovich at al.` -This methodology applies fine-grained model between near neighbors (up to :math:`r_{si}` boundary) and a simplified coarse-grained model -for far neighbors (beyond :math:`r_{so}` boundary) allowing significant improvement in computational efficiency while preserving correctness -of simulation results. +Style *lj/relres* computes a LJ model using the RelRes methodology +developed by :ref:`Chaimovich at al.`. This methodology +applies a fine-grained model between near neighbors (up to +:math:`r_{si}` boundary) and a simplified coarse-grained model for far +neighbors (beyond :math:`r_{so}` boundary) and thus resulting in a +significant improvement in computational efficiency while preserving +the correctness of the simulation results. .. math:: @@ -44,21 +47,32 @@ of simulation results. \sum_{m=0}^{4} C_{cm}\left(r-r_{ci}\right)^m -G_c, & r_{ci}\leq r< r_{co} \\ 0, & r\geq r_{co}\end{array}\right. -Between :math:`r_{si}` and :math:`r_{so}` the polynomial smoothing is applied in a way that the force and its 1st derivative are not discontinued -at switching between fine- and coarse-grained potentials (between :math:`r_{si}` and :math:`r_{so}`) and at cutoff (between :math:`r_{ci}` and :math:`r_{co}`). -The corresponding polynomial coefficients :math:`C_{sm}` and :math:`C_{cm}` and shifting constants :math:`G_{si}`, :math:`G_{so}` and :math:`G_{c}` are computed by LAMMPS accordingly. -To avoid smoothing, the inner switching distance :math:`r_{si}` parameter should be set equal to the outer switching distance :math:`r_{so}` parameter -(:math:`r_{si}=r_{so}`). Similarly, to avoid smoothing at cutoff, inner and outer cutoff parameters should be set equal (:math:`r_{ci}=r_{co}`). -Details can be found in :ref:`(Chaimovich) `. +Between :math:`r_{si}` and :math:`r_{so}` the polynomial smoothing is +applied in a way that the force and its 1st derivative are continuous +when switching between fine- and coarse-grained potentials (between +:math:`r_{si}` and :math:`r_{so}`) and at the cutoff (between +:math:`r_{ci}` and :math:`r_{co}`). The corresponding polynomial +coefficients :math:`C_{sm}` and :math:`C_{cm}` and shifting constants +:math:`G_{si}`, :math:`G_{so}` and :math:`G_{c}` are computed by LAMMPS +accordingly. To avoid smoothing, the inner switching distance +:math:`r_{si}` parameter should be set equal to the outer switching +distance :math:`r_{so}` parameter (:math:`r_{si}=r_{so}`). Similarly, to +avoid smoothing at the cutoff, inner and outer cutoff parameters should +be equal (:math:`r_{ci}=r_{co}`). Details can be found in +:ref:`(Chaimovich) `. .. note:: Energy and force resulting from this methodology can be plotted via the :doc:`pair_write ` command to see the effect. -In the implementation of *lj/relres* style, atoms are grouped in the way that one of the atoms in the group plays the role of a coarse-grained site for the calculation -of interactions beyond :math:`r_{so}` distance while continuing to play the role of a fine-grained site for shorter distances. -This atom must be defined as a different atom type. Other atoms in the group participate in the fine-grained interactions only. +In the implementation of the *lj/relres* pair style, atoms are grouped +in a way that one of the atoms in a group plays the role of a +coarse-grained site for the calculation of interactions beyond the +:math:`r_{so}` distance while continuing to be a fine-grained site for +shorter distances. This atom must be defined as a different atom +type. Other atoms in the group participate in the fine-grained +interactions only. The following coefficients must be defined for each pair of atom types via the :doc:`pair_coeff ` command as in the examples @@ -81,8 +95,11 @@ Additional parameters can be defined to specify different :math:`r_{si}`, :math: * :math:`r_{ci}` (distance units) * :math:`r_{co}` (distance units) -These parameters are optional and they are used to override global values defined in the pair_style command. -If this override option is used, all four values must be specified. If not specified, the global values for :math:`r_{si}`, :math:`r_{so}`, :math:`r_{ci}`, and :math:`r_{co}` are used. +These parameters are optional and they are used to override global +cutoff values as defined in the pair_style command. If this override +option is used, all four values must be specified. If not specified, +the global values for :math:`r_{si}`, :math:`r_{so}`, :math:`r_{ci}`, +and :math:`r_{co}` are used. ---------- @@ -93,15 +110,19 @@ If this override option is used, all four values must be specified. If not spec Mixing, shift, table, tail correction, restart, rRESPA info """"""""""""""""""""""""""""""""""""""""""""""""""""""""""" -For atom type pairs I,J with I != J, the :math:`\epsilon^{FG}`, :math:`\sigma^{FG}`, :math:`\epsilon^{CG}`, :math:`\sigma^{CG}`, :math:`r_{si}`, :math:`r_{so}`, :math:`r_{ci}`, and :math:`r_{co}` +For atom type pairs I,J with I != J, the :math:`\epsilon^{FG}`, +:math:`\sigma^{FG}`, :math:`\epsilon^{CG}`, :math:`\sigma^{CG}`, +:math:`r_{si}`, :math:`r_{so}`, :math:`r_{ci}`, and :math:`r_{co}` parameters for this pair style can be mixed, if not defined explicitly. All parameters are mixed according to the pair_modify mix option. The -default mix value is *geometric*\ , and it is recommended to use with this *lj/relres* style. -See the "pair_modify" command for details. +default mix value is *geometric*\ , and it is recommended to use with +this *lj/relres* style. See the "pair_modify" command for details. This pair style supports the :doc:`pair_modify ` shift -option for the energy of the pair interaction. It is recommended to set this option to *yes*\ . -Otherwise, the shifting constant :math:`G_{c}` is set to zero. Constants :math:`G_{si}` and :math:`G_{so}` are not impacted by this option. +option for the energy of the pair interaction. It is recommended to set +this option to *yes*\ . Otherwise, the shifting constant :math:`G_{c}` +is set to zero. Constants :math:`G_{si}` and :math:`G_{so}` are not +impacted by this option. The :doc:`pair_modify ` table option is not relevant for this pair style. @@ -111,8 +132,9 @@ tail option for adding long-range tail corrections to energy and pressure, since the energy of the pair interaction is smoothed to 0.0 at the cutoff. -This pair style writes its information to :doc:`binary restart files `, so pair_style and pair_coeff commands do not need -to be specified in an input script that reads a restart file. +This pair style writes its information to :doc:`binary restart files +`, so pair_style and pair_coeff commands do not need to be +specified in an input script that reads a restart file. This pair style can only be used via the *pair* keyword of the :doc:`run_style respa ` command. It does not support the From 1e3b63c335724690f4d31a8b167c60c70defd946 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 9 Feb 2021 10:15:42 -0500 Subject: [PATCH 021/249] add demonstration of using r-RESPA with a FG/CG sites split --- examples/relres/README | 12 +- examples/relres/in.22DMH.respa | 49 ++++++ examples/relres/log.09Feb21.22DMH.respa.g++.1 | 148 ++++++++++++++++++ examples/relres/log.09Feb21.22DMH.respa.g++.4 | 148 ++++++++++++++++++ 4 files changed, 354 insertions(+), 3 deletions(-) create mode 100644 examples/relres/in.22DMH.respa create mode 100644 examples/relres/log.09Feb21.22DMH.respa.g++.1 create mode 100644 examples/relres/log.09Feb21.22DMH.respa.g++.4 diff --git a/examples/relres/README b/examples/relres/README index 0aad277a32..74ffb86c2e 100644 --- a/examples/relres/README +++ b/examples/relres/README @@ -1,5 +1,11 @@ -The input script in.22DMH.relres provide example of simulation using Relative Resolution (RelRes) potential. -In this example 2,2-Dimethylhexane is selected as simulated substance to give complete view of the RelRes utilization. +The input script in.22DMH.relres provide example of simulation using +Relative Resolution (RelRes) potential. In this example 2,2-Dimethylhexane +is selected as simulated substance to give complete view of the RelRes +utilization. -This script uses data file Data.22DMH.in.relres consisting 8000 molecule of the substance. It also generates RelRes potential for selected atom types. +This script uses data file Data.22DMH.in.relres consisting of 8000 molecules. +It also generates RelRes potential for selected atom types. +The input script in.22DMH.respa demonstrates the use of the lj/relres pair +style with r-RESPA using multi-timestepping between FG and CG sites using +a hybrid pair style configuration. diff --git a/examples/relres/in.22DMH.respa b/examples/relres/in.22DMH.respa new file mode 100644 index 0000000000..66f1c9a3d6 --- /dev/null +++ b/examples/relres/in.22DMH.respa @@ -0,0 +1,49 @@ +units si +atom_style molecular +boundary p p p +dielectric 1 +special_bonds lj/coul 0.0 0.0 0.5 + +pair_style hybrid lj/relres 0.675e-9 0.725e-9 1.2e-9 1.4e-9 lj/relres 0.675e-9 .725e-9 1.2e-9 1.4e-9 +bond_style harmonic +angle_style harmonic +dihedral_style fourier +read_data Data.22DMH.in.relres +pair_coeff 1 1 lj/relres 1 3.47385e-22 3.8e-10 2.02372e-20 3.9309e-10 6.75e-10 7.25e-10 1.2e-09 1.4e-09 +pair_coeff 1 2 lj/relres 1 5.33663e-22 3.85214e-10 1.31068e-20 3.91793e-10 6.22997e-10 6.73146e-10 1.2e-09 1.4e-09 +pair_coeff 1 3 lj/relres 2 5.33663e-22 3.85214e-10 0 3.91793e-10 6.75e-10 7.25e-10 7.25e-10 7.25e-10 +pair_coeff 1 4 lj/relres 2 5.33663e-22 3.85214e-10 0 3.91793e-10 6.22997e-10 6.73146e-10 6.73146e-10 6.73146e-10 +pair_coeff 1 5 lj/relres 2 5.91576e-22 3.87918e-10 0 3.94542e-10 6.75e-10 7.25e-10 7.25e-10 7.25e-10 +pair_coeff 1 6 lj/relres 2 6.49898e-22 3.85214e-10 0 3.91793e-10 6.22997e-10 6.73146e-10 6.73146e-10 6.73146e-10 +pair_coeff 2 2 lj/relres 1 8.19828e-22 3.905e-10 8.48872e-21 3.905e-10 5.75e-10 6.25e-10 1.2e-09 1.4e-09 +pair_coeff 2 3 lj/relres 2 8.19828e-22 3.905e-10 0 3.905e-10 6.22997e-10 6.73146e-10 6.73146e-10 6.73146e-10 +pair_coeff 2 4 lj/relres 2 8.19828e-22 3.905e-10 0 3.905e-10 5.75e-10 6.25e-10 6.25e-10 6.25e-10 +pair_coeff 2 5 lj/relres 2 9.08797e-22 3.9324e-10 0 3.9324e-10 6.22997e-10 6.73146e-10 6.73146e-10 6.73146e-10 +pair_coeff 2 6 lj/relres 2 9.98393e-22 3.905e-10 0 3.905e-10 5.75e-10 6.25e-10 6.25e-10 6.25e-10 +pair_coeff 3 3 lj/relres 2 8.19828e-22 3.905e-10 0 3.905e-10 6.75e-10 7.25e-10 7.25e-10 7.25e-10 +pair_coeff 3 4 lj/relres 2 8.19828e-22 3.905e-10 0 3.905e-10 6.22997e-10 6.73146e-10 6.73146e-10 6.73146e-10 +pair_coeff 3 5 lj/relres 2 9.08797e-22 3.9324e-10 0 3.9324e-10 6.75e-10 7.25e-10 7.25e-10 7.25e-10 +pair_coeff 3 6 lj/relres 2 9.98393e-22 3.905e-10 0 3.905e-10 6.22997e-10 6.73146e-10 6.73146e-10 6.73146e-10 +pair_coeff 4 4 lj/relres 2 8.19828e-22 3.905e-10 0 3.905e-10 5.75e-10 6.25e-10 6.25e-10 6.25e-10 +pair_coeff 4 5 lj/relres 2 9.08797e-22 3.9324e-10 0 3.9324e-10 6.22997e-10 6.73146e-10 6.73146e-10 6.73146e-10 +pair_coeff 4 6 lj/relres 2 9.98393e-22 3.905e-10 0 3.905e-10 5.75e-10 6.25e-10 6.25e-10 6.25e-10 +pair_coeff 5 5 lj/relres 2 1.00742e-21 3.96e-10 0 3.96e-10 6.75e-10 7.25e-10 7.25e-10 7.25e-10 +pair_coeff 5 6 lj/relres 2 1.10674e-21 3.9324e-10 0 3.9324e-10 6.22997e-10 6.73146e-10 6.73146e-10 6.73146e-10 +pair_coeff 6 6 lj/relres 2 1.21585e-21 3.905e-10 0 3.905e-10 5.75e-10 6.25e-10 6.25e-10 6.25e-10 + +pair_modify shift yes +neighbor 2.0e-10 bin +neigh_modify every 2 delay 4 check yes + +timestep 2.0e-15 +thermo 50 +thermo_style custom step temp press pe ke etotal epair emol vol +fix 2 all nvt temp 290 290 2.0e-13 + +run_style respa 2 2 hybrid 1 2 + +run 500 +#write_data Data.22DMH.out.relres pair ij +#pair_write 1 1 1201 r 0.2e-9 1.4e-9 potential.relres LJ11 +#pair_write 2 2 1201 r 0.2e-9 1.4e-9 potential.relres LJ22 +#pair_write 1 2 1201 r 0.2e-9 1.4e-9 potential.relres LJ12 diff --git a/examples/relres/log.09Feb21.22DMH.respa.g++.1 b/examples/relres/log.09Feb21.22DMH.respa.g++.1 new file mode 100644 index 0000000000..746047f9b1 --- /dev/null +++ b/examples/relres/log.09Feb21.22DMH.respa.g++.1 @@ -0,0 +1,148 @@ +LAMMPS (24 Dec 2020) + using 1 OpenMP thread(s) per MPI task +units si +atom_style molecular +boundary p p p +dielectric 1 +special_bonds lj/coul 0.0 0.0 0.5 + +pair_style hybrid lj/relres 0.675e-9 0.725e-9 1.2e-9 1.4e-9 lj/relres 0.675e-9 .725e-9 1.2e-9 1.4e-9 +bond_style harmonic +angle_style harmonic +dihedral_style fourier +read_data Data.22DMH.in.relres +Reading data file ... + orthogonal box = (3.7421629e-10 3.7421629e-10 3.7421629e-10) to (6.8257837e-09 6.8257837e-09 6.8257837e-09) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 8000 atoms + reading velocities ... + 8000 velocities + scanning bonds ... + 4 = max bonds/atom + scanning angles ... + 6 = max angles/atom + scanning dihedrals ... + 3 = max dihedrals/atom + reading bonds ... + 7000 bonds + reading angles ... + 9000 angles + reading dihedrals ... + 5000 dihedrals +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0.5 + special bond factors coul: 0 0 0.5 + 4 = max # of 1-2 neighbors + 4 = max # of 1-3 neighbors + 5 = max # of 1-4 neighbors + 7 = max # of special neighbors + special bonds CPU = 0.018 seconds + read_data CPU = 0.170 seconds +pair_coeff 1 1 lj/relres 1 3.47385e-22 3.8e-10 2.02372e-20 3.9309e-10 6.75e-10 7.25e-10 1.2e-09 1.4e-09 +pair_coeff 1 2 lj/relres 1 5.33663e-22 3.85214e-10 1.31068e-20 3.91793e-10 6.22997e-10 6.73146e-10 1.2e-09 1.4e-09 +pair_coeff 1 3 lj/relres 2 5.33663e-22 3.85214e-10 0 3.91793e-10 6.75e-10 7.25e-10 7.25e-10 7.25e-10 +pair_coeff 1 4 lj/relres 2 5.33663e-22 3.85214e-10 0 3.91793e-10 6.22997e-10 6.73146e-10 6.73146e-10 6.73146e-10 +pair_coeff 1 5 lj/relres 2 5.91576e-22 3.87918e-10 0 3.94542e-10 6.75e-10 7.25e-10 7.25e-10 7.25e-10 +pair_coeff 1 6 lj/relres 2 6.49898e-22 3.85214e-10 0 3.91793e-10 6.22997e-10 6.73146e-10 6.73146e-10 6.73146e-10 +pair_coeff 2 2 lj/relres 1 8.19828e-22 3.905e-10 8.48872e-21 3.905e-10 5.75e-10 6.25e-10 1.2e-09 1.4e-09 +pair_coeff 2 3 lj/relres 2 8.19828e-22 3.905e-10 0 3.905e-10 6.22997e-10 6.73146e-10 6.73146e-10 6.73146e-10 +pair_coeff 2 4 lj/relres 2 8.19828e-22 3.905e-10 0 3.905e-10 5.75e-10 6.25e-10 6.25e-10 6.25e-10 +pair_coeff 2 5 lj/relres 2 9.08797e-22 3.9324e-10 0 3.9324e-10 6.22997e-10 6.73146e-10 6.73146e-10 6.73146e-10 +pair_coeff 2 6 lj/relres 2 9.98393e-22 3.905e-10 0 3.905e-10 5.75e-10 6.25e-10 6.25e-10 6.25e-10 +pair_coeff 3 3 lj/relres 2 8.19828e-22 3.905e-10 0 3.905e-10 6.75e-10 7.25e-10 7.25e-10 7.25e-10 +pair_coeff 3 4 lj/relres 2 8.19828e-22 3.905e-10 0 3.905e-10 6.22997e-10 6.73146e-10 6.73146e-10 6.73146e-10 +pair_coeff 3 5 lj/relres 2 9.08797e-22 3.9324e-10 0 3.9324e-10 6.75e-10 7.25e-10 7.25e-10 7.25e-10 +pair_coeff 3 6 lj/relres 2 9.98393e-22 3.905e-10 0 3.905e-10 6.22997e-10 6.73146e-10 6.73146e-10 6.73146e-10 +pair_coeff 4 4 lj/relres 2 8.19828e-22 3.905e-10 0 3.905e-10 5.75e-10 6.25e-10 6.25e-10 6.25e-10 +pair_coeff 4 5 lj/relres 2 9.08797e-22 3.9324e-10 0 3.9324e-10 6.22997e-10 6.73146e-10 6.73146e-10 6.73146e-10 +pair_coeff 4 6 lj/relres 2 9.98393e-22 3.905e-10 0 3.905e-10 5.75e-10 6.25e-10 6.25e-10 6.25e-10 +pair_coeff 5 5 lj/relres 2 1.00742e-21 3.96e-10 0 3.96e-10 6.75e-10 7.25e-10 7.25e-10 7.25e-10 +pair_coeff 5 6 lj/relres 2 1.10674e-21 3.9324e-10 0 3.9324e-10 6.22997e-10 6.73146e-10 6.73146e-10 6.73146e-10 +pair_coeff 6 6 lj/relres 2 1.21585e-21 3.905e-10 0 3.905e-10 5.75e-10 6.25e-10 6.25e-10 6.25e-10 + +pair_modify shift yes +neighbor 2.0e-10 bin +neigh_modify every 2 delay 4 check yes + +timestep 2.0e-15 +thermo 50 +thermo_style custom step temp press pe ke etotal epair emol vol +fix 2 all nvt temp 290 290 2.0e-13 + +run_style respa 2 2 hybrid 1 2 +Respa levels: + 1 = bond angle dihedral improper hybrid-1 + 2 = hybrid-2 kspace + +run 500 +Neighbor list info ... + update every 2 steps, delay 4 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.6e-09 + ghost atom cutoff = 1.6e-09 + binsize = 8e-10, bins = 9 9 9 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair lj/relres, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (2) pair lj/relres, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) neighbor class addition, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 24.68 | 24.68 | 24.68 Mbytes +Step Temp Press PotEng KinEng TotEng E_pair E_mol Volume + 0 286.85659 -21399113 2.6345159e-17 4.7519899e-17 7.3865059e-17 -3.3260563e-17 5.9605722e-17 2.685318e-25 + 50 292.22255 10509008 2.525105e-17 4.840881e-17 7.3659861e-17 -3.2554301e-17 5.7805351e-17 2.685318e-25 + 100 291.58497 48053357 2.4902763e-17 4.8303191e-17 7.3205953e-17 -3.325361e-17 5.8156373e-17 2.685318e-25 + 150 291.49413 37394583 2.4391667e-17 4.8288142e-17 7.2679809e-17 -3.3414422e-17 5.7806089e-17 2.685318e-25 + 200 287.20382 26161531 2.4752701e-17 4.7577421e-17 7.2330122e-17 -3.3050943e-17 5.7803644e-17 2.685318e-25 + 250 288.54952 -9191037 2.4382928e-17 4.7800345e-17 7.2183273e-17 -3.3506471e-17 5.78894e-17 2.685318e-25 + 300 291.83353 19619708 2.369006e-17 4.8344366e-17 7.2034426e-17 -3.3461257e-17 5.7151317e-17 2.685318e-25 + 350 290.64842 60193012 2.3711746e-17 4.8148044e-17 7.185979e-17 -3.3286381e-17 5.6998127e-17 2.685318e-25 + 400 293.0168 38268765 2.3173289e-17 4.8540384e-17 7.1713672e-17 -3.3633853e-17 5.6807142e-17 2.685318e-25 + 450 289.19195 33053376 2.36093e-17 4.7906769e-17 7.151607e-17 -3.3774223e-17 5.7383524e-17 2.685318e-25 + 500 292.43942 -684078.27 2.2898459e-17 4.8444735e-17 7.1343194e-17 -3.3856946e-17 5.6755405e-17 2.685318e-25 +Loop time of 15.899 on 1 procs for 500 steps with 8000 atoms + +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 11.067 | 11.067 | 11.067 | 0.0 | 69.61 +Bond | 1.7933 | 1.7933 | 1.7933 | 0.0 | 11.28 +Neigh | 1.5748 | 1.5748 | 1.5748 | 0.0 | 9.91 +Comm | 0.50431 | 0.50431 | 0.50431 | 0.0 | 3.17 +Output | 0.0013113 | 0.0013113 | 0.0013113 | 0.0 | 0.01 +Modify | 0.69311 | 0.69311 | 0.69311 | 0.0 | 4.36 +Other | | 0.2656 | | | 1.67 + +Nlocal: 8000.00 ave 8000 max 8000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 18908.0 ave 18908 max 18908 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 126950.0 ave 126950 max 126950 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 126950 +Ave neighs/atom = 15.868750 +Ave special neighs/atom = 5.2500000 +Neighbor list builds = 13 +Dangerous builds = 0 +#write_data Data.22DMH.out.relres pair ij +#pair_write 1 1 1201 r 0.2e-9 1.4e-9 potential.relres LJ11 +#pair_write 2 2 1201 r 0.2e-9 1.4e-9 potential.relres LJ22 +#pair_write 1 2 1201 r 0.2e-9 1.4e-9 potential.relres LJ12 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:16 diff --git a/examples/relres/log.09Feb21.22DMH.respa.g++.4 b/examples/relres/log.09Feb21.22DMH.respa.g++.4 new file mode 100644 index 0000000000..f2328614a7 --- /dev/null +++ b/examples/relres/log.09Feb21.22DMH.respa.g++.4 @@ -0,0 +1,148 @@ +LAMMPS (24 Dec 2020) + using 1 OpenMP thread(s) per MPI task +units si +atom_style molecular +boundary p p p +dielectric 1 +special_bonds lj/coul 0.0 0.0 0.5 + +pair_style hybrid lj/relres 0.675e-9 0.725e-9 1.2e-9 1.4e-9 lj/relres 0.675e-9 .725e-9 1.2e-9 1.4e-9 +bond_style harmonic +angle_style harmonic +dihedral_style fourier +read_data Data.22DMH.in.relres +Reading data file ... + orthogonal box = (3.7421629e-10 3.7421629e-10 3.7421629e-10) to (6.8257837e-09 6.8257837e-09 6.8257837e-09) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 8000 atoms + reading velocities ... + 8000 velocities + scanning bonds ... + 4 = max bonds/atom + scanning angles ... + 6 = max angles/atom + scanning dihedrals ... + 3 = max dihedrals/atom + reading bonds ... + 7000 bonds + reading angles ... + 9000 angles + reading dihedrals ... + 5000 dihedrals +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0.5 + special bond factors coul: 0 0 0.5 + 4 = max # of 1-2 neighbors + 4 = max # of 1-3 neighbors + 5 = max # of 1-4 neighbors + 7 = max # of special neighbors + special bonds CPU = 0.005 seconds + read_data CPU = 0.135 seconds +pair_coeff 1 1 lj/relres 1 3.47385e-22 3.8e-10 2.02372e-20 3.9309e-10 6.75e-10 7.25e-10 1.2e-09 1.4e-09 +pair_coeff 1 2 lj/relres 1 5.33663e-22 3.85214e-10 1.31068e-20 3.91793e-10 6.22997e-10 6.73146e-10 1.2e-09 1.4e-09 +pair_coeff 1 3 lj/relres 2 5.33663e-22 3.85214e-10 0 3.91793e-10 6.75e-10 7.25e-10 7.25e-10 7.25e-10 +pair_coeff 1 4 lj/relres 2 5.33663e-22 3.85214e-10 0 3.91793e-10 6.22997e-10 6.73146e-10 6.73146e-10 6.73146e-10 +pair_coeff 1 5 lj/relres 2 5.91576e-22 3.87918e-10 0 3.94542e-10 6.75e-10 7.25e-10 7.25e-10 7.25e-10 +pair_coeff 1 6 lj/relres 2 6.49898e-22 3.85214e-10 0 3.91793e-10 6.22997e-10 6.73146e-10 6.73146e-10 6.73146e-10 +pair_coeff 2 2 lj/relres 1 8.19828e-22 3.905e-10 8.48872e-21 3.905e-10 5.75e-10 6.25e-10 1.2e-09 1.4e-09 +pair_coeff 2 3 lj/relres 2 8.19828e-22 3.905e-10 0 3.905e-10 6.22997e-10 6.73146e-10 6.73146e-10 6.73146e-10 +pair_coeff 2 4 lj/relres 2 8.19828e-22 3.905e-10 0 3.905e-10 5.75e-10 6.25e-10 6.25e-10 6.25e-10 +pair_coeff 2 5 lj/relres 2 9.08797e-22 3.9324e-10 0 3.9324e-10 6.22997e-10 6.73146e-10 6.73146e-10 6.73146e-10 +pair_coeff 2 6 lj/relres 2 9.98393e-22 3.905e-10 0 3.905e-10 5.75e-10 6.25e-10 6.25e-10 6.25e-10 +pair_coeff 3 3 lj/relres 2 8.19828e-22 3.905e-10 0 3.905e-10 6.75e-10 7.25e-10 7.25e-10 7.25e-10 +pair_coeff 3 4 lj/relres 2 8.19828e-22 3.905e-10 0 3.905e-10 6.22997e-10 6.73146e-10 6.73146e-10 6.73146e-10 +pair_coeff 3 5 lj/relres 2 9.08797e-22 3.9324e-10 0 3.9324e-10 6.75e-10 7.25e-10 7.25e-10 7.25e-10 +pair_coeff 3 6 lj/relres 2 9.98393e-22 3.905e-10 0 3.905e-10 6.22997e-10 6.73146e-10 6.73146e-10 6.73146e-10 +pair_coeff 4 4 lj/relres 2 8.19828e-22 3.905e-10 0 3.905e-10 5.75e-10 6.25e-10 6.25e-10 6.25e-10 +pair_coeff 4 5 lj/relres 2 9.08797e-22 3.9324e-10 0 3.9324e-10 6.22997e-10 6.73146e-10 6.73146e-10 6.73146e-10 +pair_coeff 4 6 lj/relres 2 9.98393e-22 3.905e-10 0 3.905e-10 5.75e-10 6.25e-10 6.25e-10 6.25e-10 +pair_coeff 5 5 lj/relres 2 1.00742e-21 3.96e-10 0 3.96e-10 6.75e-10 7.25e-10 7.25e-10 7.25e-10 +pair_coeff 5 6 lj/relres 2 1.10674e-21 3.9324e-10 0 3.9324e-10 6.22997e-10 6.73146e-10 6.73146e-10 6.73146e-10 +pair_coeff 6 6 lj/relres 2 1.21585e-21 3.905e-10 0 3.905e-10 5.75e-10 6.25e-10 6.25e-10 6.25e-10 + +pair_modify shift yes +neighbor 2.0e-10 bin +neigh_modify every 2 delay 4 check yes + +timestep 2.0e-15 +thermo 50 +thermo_style custom step temp press pe ke etotal epair emol vol +fix 2 all nvt temp 290 290 2.0e-13 + +run_style respa 2 2 hybrid 1 2 +Respa levels: + 1 = bond angle dihedral improper hybrid-1 + 2 = hybrid-2 kspace + +run 500 +Neighbor list info ... + update every 2 steps, delay 4 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.6e-09 + ghost atom cutoff = 1.6e-09 + binsize = 8e-10, bins = 9 9 9 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair lj/relres, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (2) pair lj/relres, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) neighbor class addition, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 12.35 | 12.35 | 12.35 Mbytes +Step Temp Press PotEng KinEng TotEng E_pair E_mol Volume + 0 286.85659 -21399113 2.6345159e-17 4.7519899e-17 7.3865059e-17 -3.3260563e-17 5.9605722e-17 2.685318e-25 + 50 292.22255 10509008 2.525105e-17 4.840881e-17 7.3659861e-17 -3.2554301e-17 5.7805351e-17 2.685318e-25 + 100 291.58497 48053357 2.4902763e-17 4.8303191e-17 7.3205953e-17 -3.325361e-17 5.8156373e-17 2.685318e-25 + 150 291.49413 37394583 2.4391667e-17 4.8288142e-17 7.2679809e-17 -3.3414422e-17 5.7806089e-17 2.685318e-25 + 200 287.20382 26161531 2.4752701e-17 4.7577421e-17 7.2330122e-17 -3.3050943e-17 5.7803644e-17 2.685318e-25 + 250 288.54952 -9191037 2.4382928e-17 4.7800345e-17 7.2183273e-17 -3.3506471e-17 5.78894e-17 2.685318e-25 + 300 291.83353 19619708 2.369006e-17 4.8344366e-17 7.2034426e-17 -3.3461257e-17 5.7151317e-17 2.685318e-25 + 350 290.64842 60193012 2.3711746e-17 4.8148044e-17 7.185979e-17 -3.3286381e-17 5.6998127e-17 2.685318e-25 + 400 293.0168 38268765 2.3173289e-17 4.8540384e-17 7.1713672e-17 -3.3633853e-17 5.6807142e-17 2.685318e-25 + 450 289.19195 33053376 2.36093e-17 4.7906769e-17 7.151607e-17 -3.3774223e-17 5.7383524e-17 2.685318e-25 + 500 292.43942 -684078.27 2.2898459e-17 4.8444735e-17 7.1343194e-17 -3.3856946e-17 5.6755405e-17 2.685318e-25 +Loop time of 4.45202 on 4 procs for 500 steps with 8000 atoms + +98.0% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.6826 | 2.7363 | 2.7963 | 2.5 | 61.46 +Bond | 0.45619 | 0.46186 | 0.46906 | 0.8 | 10.37 +Neigh | 0.42817 | 0.42863 | 0.4292 | 0.1 | 9.63 +Comm | 0.49036 | 0.56091 | 0.62185 | 6.5 | 12.60 +Output | 0.00049472 | 0.0013556 | 0.0024905 | 2.0 | 0.03 +Modify | 0.1831 | 0.18662 | 0.19193 | 0.8 | 4.19 +Other | | 0.07637 | | | 1.72 + +Nlocal: 2000.00 ave 2016 max 1985 min +Histogram: 1 0 0 0 1 1 0 0 0 1 +Nghost: 9883.00 ave 9895 max 9866 min +Histogram: 1 0 0 0 0 1 0 1 0 1 +Neighs: 31737.5 ave 32060 max 31459 min +Histogram: 1 0 1 0 0 0 1 0 0 1 + +Total # of neighbors = 126950 +Ave neighs/atom = 15.868750 +Ave special neighs/atom = 5.2500000 +Neighbor list builds = 13 +Dangerous builds = 0 +#write_data Data.22DMH.out.relres pair ij +#pair_write 1 1 1201 r 0.2e-9 1.4e-9 potential.relres LJ11 +#pair_write 2 2 1201 r 0.2e-9 1.4e-9 potential.relres LJ22 +#pair_write 1 2 1201 r 0.2e-9 1.4e-9 potential.relres LJ12 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:04 From 89011570e917250210d84805a79299a4c57f860c Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Pedro=20Antonio=20Santos=20Fl=C3=B3rez?= Date: Thu, 11 Feb 2021 17:59:02 -0300 Subject: [PATCH 022/249] Update MLIAP --- src/MLIAP/mliap_data.cpp | 1 + src/MLIAP/mliap_data.h | 1 + src/MLIAP/mliap_model.cpp | 154 ++++++++++++++++++--- src/MLIAP/mliap_model.h | 6 +- src/MLIAP/mliap_model_nn.cpp | 220 ++++++++++++++++++++++++++++++ src/MLIAP/mliap_model_nn.h | 60 ++++++++ src/MLIAP/pair_mliap.cpp | 5 + src/mliap_model_python_couple.pyx | 120 ++++++++++++++++ 8 files changed, 550 insertions(+), 17 deletions(-) create mode 100644 src/MLIAP/mliap_model_nn.cpp create mode 100644 src/MLIAP/mliap_model_nn.h create mode 100644 src/mliap_model_python_couple.pyx diff --git a/src/MLIAP/mliap_data.cpp b/src/MLIAP/mliap_data.cpp index 8eff580dd7..49b6740d7d 100644 --- a/src/MLIAP/mliap_data.cpp +++ b/src/MLIAP/mliap_data.cpp @@ -44,6 +44,7 @@ MLIAPData::MLIAPData(LAMMPS *lmp, int gradgradflag_in, int *map_in, ndescriptors = descriptor->ndescriptors; nelements = descriptor->nelements; nparams = model->get_nparams(); + nlayers = model->nlayers; gamma_nnz = model->get_gamma_nnz(this); ndims_force = 3; diff --git a/src/MLIAP/mliap_data.h b/src/MLIAP/mliap_data.h index 7fb60bd723..4199187e2a 100644 --- a/src/MLIAP/mliap_data.h +++ b/src/MLIAP/mliap_data.h @@ -41,6 +41,7 @@ class MLIAPData : protected Pointers { int ndescriptors; // number of descriptors int nparams; // number of model parameters per element int nelements; // number of elements + int nlayers; // number of layers per element // data structures for grad-grad list (gamma) diff --git a/src/MLIAP/mliap_model.cpp b/src/MLIAP/mliap_model.cpp index f993aeb725..67abe3d19f 100644 --- a/src/MLIAP/mliap_model.cpp +++ b/src/MLIAP/mliap_model.cpp @@ -36,7 +36,9 @@ MLIAPModel::MLIAPModel(LAMMPS *lmp, char *) : Pointers(lmp) nparams = 0; nelements = 0; ndescriptors = 0; + nlayers = 0; nonlinearflag = 0; + nnflag = 0; } /* ---------------------------------------------------------------------- */ @@ -77,6 +79,9 @@ void MLIAPModel::set_ndescriptors(int ndescriptors_in) MLIAPModelSimple::MLIAPModelSimple(LAMMPS *lmp, char *coefffilename) : MLIAPModel(lmp, coefffilename) { coeffelem = nullptr; + nnodes = nullptr; + activation = nullptr; + scale = nullptr; if (coefffilename) read_coeffs(coefffilename); } @@ -85,6 +90,11 @@ MLIAPModelSimple::MLIAPModelSimple(LAMMPS *lmp, char *coefffilename) : MLIAPMode MLIAPModelSimple::~MLIAPModelSimple() { memory->destroy(coeffelem); + if (nnflag) { + memory->destroy(nnodes); + memory->destroy(activation); + memory->destroy(scale); + } } /* ---------------------------------------------------------------------- */ @@ -102,7 +112,7 @@ void MLIAPModelSimple::read_coeffs(char *coefffilename) coefffilename,utils::getsyserror())); } - char line[MAXLINE],*ptr; + char line[MAXLINE],*ptr, *tstr; int eof = 0; int n; @@ -123,6 +133,10 @@ void MLIAPModelSimple::read_coeffs(char *coefffilename) // strip comment, skip line if blank if ((ptr = strchr(line,'#'))) *ptr = '\0'; + if ((ptr = strstr(line,"nn"))) { + *ptr = '\0'; + nnflag = 1; + } nwords = utils::count_words(line); } if (nwords != 2) @@ -144,10 +158,49 @@ void MLIAPModelSimple::read_coeffs(char *coefffilename) memory->create(coeffelem,nelements,nparams,"mliap_snap_model:coeffelem"); + if (nnflag == 0) { + // Loop over nelements blocks in the coefficient file - for (int ielem = 0; ielem < nelements; ielem++) { - for (int icoeff = 0; icoeff < nparams; icoeff++) { + for (int ielem = 0; ielem < nelements; ielem++) { + for (int icoeff = 0; icoeff < nparams; icoeff++) { + if (comm->me == 0) { + ptr = fgets(line,MAXLINE,fpcoeff); + if (ptr == nullptr) { + eof = 1; + fclose(fpcoeff); + } else n = strlen(line) + 1; + } + + MPI_Bcast(&eof,1,MPI_INT,0,world); + if (eof) + error->all(FLERR,"Incorrect format in MLIAPModel coefficient file"); + MPI_Bcast(&n,1,MPI_INT,0,world); + MPI_Bcast(line,n,MPI_CHAR,0,world); + + try { + ValueTokenizer coeffs(utils::trim_comment(line)); + if (coeffs.count() != 1) + throw TokenizerException("Wrong number of items",""); + coeffelem[ielem][icoeff] = coeffs.next_double(); + } catch (TokenizerException &e) { + error->all(FLERR,fmt::format("Incorrect format in MLIAPModel " + "coefficient file: {}",e.what())); + } + } + } + + if (comm->me == 0) fclose(fpcoeff); + } + + // set up the NET parameters + + else { + int stats = 0; + int ielem = 0; + int l = 0; + + while (1) { if (comm->me == 0) { ptr = fgets(line,MAXLINE,fpcoeff); if (ptr == nullptr) { @@ -157,24 +210,88 @@ void MLIAPModelSimple::read_coeffs(char *coefffilename) } MPI_Bcast(&eof,1,MPI_INT,0,world); - if (eof) - error->all(FLERR,"Incorrect format in MLIAPModel coefficient file"); + if (eof) break; MPI_Bcast(&n,1,MPI_INT,0,world); MPI_Bcast(line,n,MPI_CHAR,0,world); + + // strip comment, skip line if blank - try { - ValueTokenizer coeffs(utils::trim_comment(line)); - if (coeffs.count() != 1) - throw TokenizerException("Wrong number of items",""); - coeffelem[ielem][icoeff] = coeffs.next_double(); - } catch (TokenizerException &e) { - error->all(FLERR,fmt::format("Incorrect format in MLIAPModel " - "coefficient file: {}",e.what())); + if ((ptr = strchr(line,'#'))) *ptr = '\0'; + nwords = utils::trim_and_count_words(line); + if (nwords == 0) continue; + +// std::cout << "nwords : " << nwords << std::endl; +// std::cout << "line : " << std::string(line) << std::endl; + + if (stats == 0) { // Header NET + tstr = strtok(line,"' \t\n\r\f"); +// std::cout << "is ok NET? : " << tstr << std::endl; + if (strncmp(tstr, "NET", 3) != 0) error->all(FLERR,"Incorrect format in NET coefficient file"); + + ndescriptors = atoi(strtok(nullptr,"' \t\n\r\f")); +// std::cout << "ndescriptors : " << tstr << std::endl; + nlayers = atoi(strtok(nullptr,"' \t\n\r\f")); +// std::cout << "nlayers : " << nparams << std::endl; + + memory->create(activation,nlayers,"mliap_model:activation"); + memory->create(nnodes,nlayers,"mliap_model:nnodes"); + memory->create(scale,nelements,2,ndescriptors,"mliap_model:scale"); + + for (int ilayer = 0; ilayer < nlayers; ilayer++) { + tstr = strtok(NULL,"' \t\n\r\f"); +// std::cout << "AF of layer " << ilayer+1 << " :" << tstr << std::endl; + nnodes[ilayer] = atoi(strtok(NULL,"' \t\n\r\f")); +// std::cout << "nnodes of layer " << ilayer+1 << " :" << nnodes[ilayer] << std::endl; + + if (strncmp(tstr, "linear", 6) == 0) activation[ilayer] = 0; + else if (strncmp(tstr, "sigmoid", 7) == 0) activation[ilayer] = 1; + else if (strncmp(tstr, "tanh", 4) == 0) activation[ilayer] = 2; + else if (strncmp(tstr, "relu", 4) == 0) activation[ilayer] = 3; + else activation[ilayer] = 4; + } + + stats = 1; + + } else if (stats == 1) { + scale[ielem][0][l] = atof(strtok(line,"' \t\n\r\f")); + for (int icoeff = 1; icoeff < nwords; icoeff++) { + scale[ielem][0][l+icoeff] = atof(strtok(nullptr,"' \t\n\r\f")); + } + l += nwords; + if (l == ndescriptors) { + stats = 2; + l = 0; + } + + } else if (stats == 2) { + scale[ielem][1][l] = atof(strtok(line,"' \t\n\r\f")); + for (int icoeff = 1; icoeff < nwords; icoeff++) { + scale[ielem][1][l+icoeff] = atof(strtok(nullptr,"' \t\n\r\f")); + } + l += nwords; + if (l == ndescriptors) { + stats = 3; + l = 0; + } + + // set up coeff lists + + } else if (stats == 3) { + // if (nwords > 5) error->all(FLERR,"Incorrect format in coefficient file"); + + coeffelem[ielem][l] = atof(strtok(line,"' \t\n\r\f")); + for (int icoeff = 1; icoeff < nwords; icoeff++) { + coeffelem[ielem][l+icoeff] = atof(strtok(nullptr,"' \t\n\r\f")); + } + l += nwords; + if (l == nparams) { + stats = 0; + ielem++; + } } - } } - if (comm->me == 0) fclose(fpcoeff); + } } /* ---------------------------------------------------------------------- @@ -185,7 +302,12 @@ double MLIAPModelSimple::memory_usage() { double bytes = 0; - bytes += (double)nelements*nparams*sizeof(double); // coeffelem + bytes += (double)nelements*nparams*sizeof(double); // coeffelem + if (nnflag) { + bytes += (double)nelements*2*ndescriptors*sizeof(double); // scale + bytes += (int)nlayers*sizeof(int); // nnodes + bytes += (int)nlayers*sizeof(int); // activation + } return bytes; } diff --git a/src/MLIAP/mliap_model.h b/src/MLIAP/mliap_model.h index 96cfff0a3d..9506f063c2 100644 --- a/src/MLIAP/mliap_model.h +++ b/src/MLIAP/mliap_model.h @@ -33,8 +33,10 @@ public: virtual double memory_usage()=0; int nelements; // # of unique elements int nonlinearflag; // 1 if gradient() requires descriptors + int nnflag; // 1 if model is nn int ndescriptors; // number of descriptors int nparams; // number of parameters per element + int nlayers; // number of layers per element protected: virtual void read_coeffs(char *)=0; @@ -47,9 +49,11 @@ public: virtual double memory_usage(); protected: + int *activation; // activation functions + int *nnodes; // number of nodes per layer + double ***scale; // element scale values double **coeffelem; // element coefficients virtual void read_coeffs(char *); - }; } diff --git a/src/MLIAP/mliap_model_nn.cpp b/src/MLIAP/mliap_model_nn.cpp new file mode 100644 index 0000000000..d8671c8ab2 --- /dev/null +++ b/src/MLIAP/mliap_model_nn.cpp @@ -0,0 +1,220 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://lammps.sandia.gov/, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include "mliap_model_nn.h" +#include "pair_mliap.h" +#include "mliap_data.h" +#include "error.h" + +using namespace LAMMPS_NS; + +/* ---------------------------------------------------------------------- */ + +MLIAPModelNN::MLIAPModelNN(LAMMPS* lmp, char* coefffilename) : + MLIAPModelSimple(lmp, coefffilename) +{ + ndescriptors = ndescriptors; +} + +/* ---------------------------------------------------------------------- */ + +MLIAPModelNN::~MLIAPModelNN(){} + +/* ---------------------------------------------------------------------- + get number of parameters + ---------------------------------------------------------------------- */ + +int MLIAPModelNN::get_nparams() +{ + if (nparams == 0) { + if (ndescriptors == 0) error->all(FLERR,"ndescriptors not defined"); + } + return nparams; +} + +/* ---------------------------------------------------------------------- + Calculate model gradients w.r.t descriptors + for each atom beta_i = dE(B_i)/dB_i + ---------------------------------------------------------------------- */ + +void MLIAPModelNN::compute_gradients(MLIAPData* data) +{ + data->energy = 0.0; + + for (int ii = 0; ii < data->natoms; ii++) { + const int i = data->iatoms[ii]; + const int ielem = data->ielems[ii]; + const int nl = data->nlayers; + + double* coeffi = coeffelem[ielem]; + double** scalei = scale[ielem]; + double **nodes, **dnodes, **bnodes; + + nodes = new double*[nl]; + dnodes = new double*[nl]; + bnodes = new double*[nl]; + for (int l=0; lndescriptors; icoeff++) { + nodes[0][n] += coeffi[n*((data->ndescriptors)+1)+icoeff+1] * (data->descriptors[ii][icoeff] - scalei[0][icoeff]) / scalei[1][icoeff]; + } + if (activation[0] == 1) { + nodes[0][n] = sigm(nodes[0][n] + coeffi[n*((data->ndescriptors)+1)], dnodes[0][n]); + } + else if (activation[0] == 2) { + nodes[0][n] = tanh(nodes[0][n] + coeffi[n*((data->ndescriptors)+1)], dnodes[0][n]); + } + else if (activation[0] == 3) { + nodes[0][n] = relu(nodes[0][n] + coeffi[n*((data->ndescriptors)+1)], dnodes[0][n]); + } + else { + nodes[0][n] += coeffi[n*((data->ndescriptors)+1)]; + dnodes[0][n] = 1; + } + } + + // hidden~output + int k = 0; + if (nl > 1) { + k += ((data->ndescriptors)+1)*nnodes[0]; + for (int l=1; l < nl; l++) { + for (int n=0; n < nnodes[l]; n++) { + nodes[l][n] = 0; + for (int j=0; j < nnodes[l-1]; j++) { + nodes[l][n] += coeffi[k+n*(nnodes[l-1]+1)+j+1] * nodes[l-1][j]; + } + if (activation[l] == 1) { + nodes[l][n] = sigm(nodes[l][n] + coeffi[k+n*(nnodes[l-1]+1)], dnodes[l][n]); + } + else if (activation[l] == 2) { + nodes[l][n] = tanh(nodes[l][n] + coeffi[k+n*(nnodes[l-1]+1)], dnodes[l][n]); + } + else if (activation[l] == 3) { + nodes[l][n] = relu(nodes[l][n] + coeffi[k+n*(nnodes[l-1]+1)], dnodes[l][n]); + } + else { + nodes[l][n] += coeffi[k+n*(nnodes[l-1]+1)]; + dnodes[l][n] = 1; + } + } + k += (nnodes[l-1]+1)*nnodes[l]; + } + } + + // backwardprop + // output layer dnode initialized to 1. + + for (int n=0; n 1) { + for (int l=nl-1; l>0; l--) { + k -= (nnodes[l-1]+1)*nnodes[l]; + for (int n=0; n= 1) { + bnodes[l-1][n] *= dnodes[l-1][n]; + } + } + } + } + + for (int icoeff = 0; icoeff < data->ndescriptors; icoeff++) { + data->betas[ii][icoeff] = 0; + for (int j=0; jbetas[ii][icoeff] += coeffi[j*((data->ndescriptors)+1)+icoeff+1] * bnodes[0][j]; + } + data->betas[ii][icoeff] = data->betas[ii][icoeff]/scalei[1][icoeff]; + } + + if (data->eflag) { + + // energy of atom I (E_i) + + double etmp = nodes[nl-1][0]; + + data->energy += etmp; + data->eatoms[ii] = etmp; + } + // Deleting the variables + + for (int n=0; nall(FLERR,"compute_gradgrads not implemented"); +} + +/* ---------------------------------------------------------------------- + calculate gradients of forces w.r.t. parameters + egradient is derivative of energy w.r.t. parameters + ---------------------------------------------------------------------- */ + +void MLIAPModelNN::compute_force_gradients(class MLIAPData* data) +{ + error->all(FLERR,"compute_force_gradients not implemented"); +} + +/* ---------------------------------------------------------------------- + count the number of non-zero entries in gamma matrix + ---------------------------------------------------------------------- */ + +int MLIAPModelNN::get_gamma_nnz(class MLIAPData* data) +{ + // todo: get_gamma_nnz + return 0; +} + diff --git a/src/MLIAP/mliap_model_nn.h b/src/MLIAP/mliap_model_nn.h new file mode 100644 index 0000000000..aa9f6a2338 --- /dev/null +++ b/src/MLIAP/mliap_model_nn.h @@ -0,0 +1,60 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifndef LMP_MLIAP_MODEL_NN_H +#define LMP_MLIAP_MODEL_NN_H + +#include "mliap_model.h" +#include + +namespace LAMMPS_NS { + +class MLIAPModelNN : public MLIAPModelSimple { +public: + MLIAPModelNN(LAMMPS*, char* = nullptr); + ~MLIAPModelNN(); + virtual int get_nparams(); + virtual int get_gamma_nnz(class MLIAPData*); + virtual void compute_gradients(class MLIAPData*); + virtual void compute_gradgrads(class MLIAPData*); + virtual void compute_force_gradients(class MLIAPData*); + +protected: +}; + +} + +static inline double sigm(double x, double &deriv) { + double expl = 1./(1.+exp(-x)); + deriv = expl*(1-expl); + return expl; +} + +static inline double tanh(double x, double &deriv) { + double expl = 2./(1.+exp(-2.*x))-1; + deriv = 1.-expl*expl; + return expl; +} + +static inline double relu(double x, double &deriv) { + if (x > 0) { + deriv = 1.; + return x; + } else { + deriv = 0.; + return 0; + } +} + +#endif + diff --git a/src/MLIAP/pair_mliap.cpp b/src/MLIAP/pair_mliap.cpp index ef8a4c974e..f280795399 100644 --- a/src/MLIAP/pair_mliap.cpp +++ b/src/MLIAP/pair_mliap.cpp @@ -20,6 +20,7 @@ #include "mliap_data.h" #include "mliap_model_linear.h" #include "mliap_model_quadratic.h" +#include "mliap_model_nn.h" #include "mliap_descriptor_snap.h" #ifdef MLIAP_PYTHON #include "mliap_model_python.h" @@ -152,6 +153,10 @@ void PairMLIAP::settings(int narg, char ** arg) if (iarg+3 > narg) error->all(FLERR,"Illegal pair_style mliap command"); model = new MLIAPModelQuadratic(lmp,arg[iarg+2]); iarg += 3; + } else if (strcmp(arg[iarg+1],"nn") == 0) { + if (iarg+3 > narg) error->all(FLERR,"Illegal pair_style mliap command"); + model = new MLIAPModelNN(lmp,arg[iarg+2]); + iarg += 3; #ifdef MLIAP_PYTHON } else if (strcmp(arg[iarg+1],"mliappy") == 0) { if (iarg+3 > narg) error->all(FLERR,"Illegal pair_style mliap command"); diff --git a/src/mliap_model_python_couple.pyx b/src/mliap_model_python_couple.pyx new file mode 100644 index 0000000000..1f04964ef6 --- /dev/null +++ b/src/mliap_model_python_couple.pyx @@ -0,0 +1,120 @@ +# cython: language_level=3 +# distutils: language = c++ + +cimport cython + +import pickle + +# For converting C arrays to numpy arrays +import numpy as np + +# For converting void * to integer for tracking object identity +from libc.stdint cimport uintptr_t + +from libcpp.string cimport string + + +cdef extern from "mliap_data.h" namespace "LAMMPS_NS": + cdef cppclass MLIAPData: + # Array shapes + int natoms + int ndescriptors + + # Input data + int * ielems # types for all atoms in list + double ** descriptors # descriptors for all atoms in list + + # Output data to write to + double ** betas # betas for all atoms in list + double * eatoms # energy for all atoms in list + double energy + +cdef extern from "mliap_model_python.h" namespace "LAMMPS_NS": + cdef cppclass MLIAPModelPython: + void connect_param_counts() + + +class MLIAPPYModelNotLinked(Exception): pass + + +LOADED_MODELS = {} + +cdef object c_id(MLIAPModelPython * c_model): + """ + Use python-style id of object to keep track of identity. + Note, this is probably not a perfect general strategy but it should work fine with LAMMPS pair styles. + """ + return int( c_model) + +cdef object retrieve(MLIAPModelPython * c_model) with gil: + try: + model = LOADED_MODELS[c_id(c_model)] + except KeyError as ke: + raise KeyError("Model has not been loaded.") from ke + if model is None: + raise MLIAPPYModelNotLinked("Model not linked, connect the model from the python side.") + return model + +cdef public int MLIAPPY_load_model(MLIAPModelPython * c_model, char* fname) with gil: + str_fname = fname.decode('utf-8') # Python 3 only; not Python 2 not supported. + if str_fname == "LATER": + model = None + returnval = 0 + else: + if str_fname.endswith(".pt") or str_fname.endswith('.pth'): + import torch + model = torch.load(str_fname) + else: + with open(str_fname,'rb') as pfile: + model = pickle.load(pfile) + returnval = 1 + LOADED_MODELS[c_id(c_model)] = model + return returnval + +def load_from_python(model): + unloaded_models = [k for k, v in LOADED_MODELS.items() if v is None] + num_models = len(unloaded_models) + cdef MLIAPModelPython * lmp_model + + if num_models == 0: + raise ValueError("No model in the waiting area.") + elif num_models > 1: + raise ValueError("Model is amibguous, more than one model in waiting area.") + else: + c_id = unloaded_models[0] + LOADED_MODELS[c_id]=model + lmp_model = c_id + lmp_model.connect_param_counts() + + +cdef public void MLIAPPY_unload_model(MLIAPModelPython * c_model) with gil: + del LOADED_MODELS[c_id(c_model)] + +cdef public int MLIAPPY_nparams(MLIAPModelPython * c_model) with gil: + return int(retrieve(c_model).n_params) + +cdef public int MLIAPPY_nelements(MLIAPModelPython * c_model) with gil: + return int(retrieve(c_model).n_elements) + +cdef public int MLIAPPY_ndescriptors(MLIAPModelPython * c_model) with gil: + return int(retrieve(c_model).n_descriptors) + +cdef public void MLIAPPY_compute_gradients(MLIAPModelPython * c_model, MLIAPData * data) with gil: + model = retrieve(c_model) + + n_d = data.ndescriptors + n_a = data.natoms + + # Make numpy arrays from pointers + beta_np = np.asarray( &data.betas[0][0]) + desc_np = np.asarray( &data.descriptors[0][0]) + elem_np = np.asarray( &data.ielems[0]) + en_np = np.asarray( &data.eatoms[0]) + + # Invoke python model on numpy arrays. + model(elem_np,desc_np,beta_np,en_np) + + # Get the total energy from the atom energy. + energy = np.sum(en_np) + data.energy = energy + return From 6bbda594b1a111c7ba1f5b6059985ff0cd3251be Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Pedro=20Antonio=20Santos=20Fl=C3=B3rez?= Date: Fri, 12 Feb 2021 12:18:44 -0300 Subject: [PATCH 023/249] Update mliap_model_nn.cpp --- src/MLIAP/mliap_model_nn.cpp | 1 - 1 file changed, 1 deletion(-) diff --git a/src/MLIAP/mliap_model_nn.cpp b/src/MLIAP/mliap_model_nn.cpp index d8671c8ab2..a49a6d1665 100644 --- a/src/MLIAP/mliap_model_nn.cpp +++ b/src/MLIAP/mliap_model_nn.cpp @@ -52,7 +52,6 @@ void MLIAPModelNN::compute_gradients(MLIAPData* data) data->energy = 0.0; for (int ii = 0; ii < data->natoms; ii++) { - const int i = data->iatoms[ii]; const int ielem = data->ielems[ii]; const int nl = data->nlayers; From b165d5a7ed369c51f974e0bedbbc78c1ee2f018f Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Pedro=20Antonio=20Santos=20Fl=C3=B3rez?= Date: Fri, 12 Feb 2021 13:03:24 -0300 Subject: [PATCH 024/249] Update mliap_model.cpp --- src/MLIAP/mliap_model.cpp | 12 ++---------- 1 file changed, 2 insertions(+), 10 deletions(-) diff --git a/src/MLIAP/mliap_model.cpp b/src/MLIAP/mliap_model.cpp index 67abe3d19f..7c62115f54 100644 --- a/src/MLIAP/mliap_model.cpp +++ b/src/MLIAP/mliap_model.cpp @@ -193,7 +193,7 @@ void MLIAPModelSimple::read_coeffs(char *coefffilename) if (comm->me == 0) fclose(fpcoeff); } - // set up the NET parameters + // set up the NN parameters else { int stats = 0; @@ -220,18 +220,12 @@ void MLIAPModelSimple::read_coeffs(char *coefffilename) nwords = utils::trim_and_count_words(line); if (nwords == 0) continue; -// std::cout << "nwords : " << nwords << std::endl; -// std::cout << "line : " << std::string(line) << std::endl; - if (stats == 0) { // Header NET tstr = strtok(line,"' \t\n\r\f"); -// std::cout << "is ok NET? : " << tstr << std::endl; if (strncmp(tstr, "NET", 3) != 0) error->all(FLERR,"Incorrect format in NET coefficient file"); ndescriptors = atoi(strtok(nullptr,"' \t\n\r\f")); -// std::cout << "ndescriptors : " << tstr << std::endl; nlayers = atoi(strtok(nullptr,"' \t\n\r\f")); -// std::cout << "nlayers : " << nparams << std::endl; memory->create(activation,nlayers,"mliap_model:activation"); memory->create(nnodes,nlayers,"mliap_model:nnodes"); @@ -239,9 +233,7 @@ void MLIAPModelSimple::read_coeffs(char *coefffilename) for (int ilayer = 0; ilayer < nlayers; ilayer++) { tstr = strtok(NULL,"' \t\n\r\f"); -// std::cout << "AF of layer " << ilayer+1 << " :" << tstr << std::endl; nnodes[ilayer] = atoi(strtok(NULL,"' \t\n\r\f")); -// std::cout << "nnodes of layer " << ilayer+1 << " :" << nnodes[ilayer] << std::endl; if (strncmp(tstr, "linear", 6) == 0) activation[ilayer] = 0; else if (strncmp(tstr, "sigmoid", 7) == 0) activation[ilayer] = 1; @@ -277,7 +269,7 @@ void MLIAPModelSimple::read_coeffs(char *coefffilename) // set up coeff lists } else if (stats == 3) { - // if (nwords > 5) error->all(FLERR,"Incorrect format in coefficient file"); + // if (nwords > 30) error->all(FLERR,"Wrong number of items per line, max 30"); coeffelem[ielem][l] = atof(strtok(line,"' \t\n\r\f")); for (int icoeff = 1; icoeff < nwords; icoeff++) { From 389f8b040dbe85a2ddca69f44c8c47e2712836b6 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Pedro=20Antonio=20Santos=20Fl=C3=B3rez?= Date: Fri, 12 Feb 2021 20:09:28 -0300 Subject: [PATCH 025/249] Testing examples --- examples/mliap/compute.quadratic.gg0.dat | 17 ++ examples/mliap/compute.quadratic.gg1.dat | 17 ++ examples/mliap/compute.snap.gg0.dat | 17 ++ examples/mliap/compute.snap.gg1.dat | 17 ++ examples/mliap/log.Ta06_v2 | 156 +++++++++++++ examples/mliap/log.WBe_v2 | 167 ++++++++++++++ examples/mliap/log.chem_v2 | 158 +++++++++++++ examples/mliap/log.compute_v2 | 282 +++++++++++++++++++++++ examples/mliap/log.quadratic_compute_v2 | 282 +++++++++++++++++++++++ examples/mliap/log.quadratic_v2 | 158 +++++++++++++ 10 files changed, 1271 insertions(+) create mode 100644 examples/mliap/compute.quadratic.gg0.dat create mode 100644 examples/mliap/compute.quadratic.gg1.dat create mode 100644 examples/mliap/compute.snap.gg0.dat create mode 100644 examples/mliap/compute.snap.gg1.dat create mode 100644 examples/mliap/log.Ta06_v2 create mode 100644 examples/mliap/log.WBe_v2 create mode 100644 examples/mliap/log.chem_v2 create mode 100644 examples/mliap/log.compute_v2 create mode 100644 examples/mliap/log.quadratic_compute_v2 create mode 100644 examples/mliap/log.quadratic_v2 diff --git a/examples/mliap/compute.quadratic.gg0.dat b/examples/mliap/compute.quadratic.gg0.dat new file mode 100644 index 0000000000..0a6695c1ab --- /dev/null +++ b/examples/mliap/compute.quadratic.gg0.dat @@ -0,0 +1,17 @@ +# Time-averaged data for fix snap +# TimeStep Number-of-rows +# Row c_snap[1] c_snap[2] c_snap[3] c_snap[4] c_snap[5] c_snap[6] c_snap[7] c_snap[8] c_snap[9] c_snap[10] c_snap[11] c_snap[12] c_snap[13] c_snap[14] c_snap[15] c_snap[16] c_snap[17] c_snap[18] c_snap[19] c_snap[20] c_snap[21] c_snap[22] c_snap[23] c_snap[24] c_snap[25] c_snap[26] c_snap[27] c_snap[28] c_snap[29] c_snap[30] c_snap[31] c_snap[32] c_snap[33] c_snap[34] c_snap[35] c_snap[36] c_snap[37] c_snap[38] c_snap[39] c_snap[40] c_snap[41] c_snap[42] c_snap[43] +0 13 +1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 364183 213523 107428 122916 41227.5 3.31573e+10 3.88807e+10 1.95617e+10 2.23819e+10 7.50718e+09 1.1398e+10 1.14692e+10 1.31227e+10 4.40152e+09 2.88519e+09 6.60228e+09 2.21449e+09 3.77706e+09 2.53375e+09 4.24928e+08 322.87 +2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -206.978 -293.105 -434.029 -217.39 0 -3.76889e+07 -5.33719e+07 -7.9033e+07 -3.95849e+07 -2.20973e+07 -4.24099e+07 -5.9058e+07 -2.74755e+07 -1.57438e+07 -4.1327e+07 -1.77189e+07 -2.66745e+07 -2.23073e+07 -4.48124e+06 -20.7188 +3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1277.1 -1841.02 -2752.08 -1381.8 0 -2.3255e+08 -3.35235e+08 -5.0113e+08 -2.51613e+08 -1.36345e+08 -2.65149e+08 -3.72304e+08 -1.73849e+08 -9.88886e+07 -2.6097e+08 -1.12172e+08 -1.69137e+08 -1.41653e+08 -2.8484e+07 -106.829 +4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 804.916 1147.62 1705.6 855.045 0 1.46568e+08 2.08973e+08 3.10574e+08 1.55696e+08 8.59341e+07 1.65757e+08 2.3156e+08 1.07878e+08 6.16434e+07 1.62145e+08 6.95847e+07 1.04822e+08 8.77079e+07 1.76257e+07 74.8128 +5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.978 293.105 434.029 217.39 0 3.76889e+07 5.33719e+07 7.9033e+07 3.95849e+07 2.20973e+07 4.24099e+07 5.9058e+07 2.74755e+07 1.57438e+07 4.1327e+07 1.77189e+07 2.66745e+07 2.23073e+07 4.48124e+06 20.7188 +6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1277.1 1841.02 2752.08 1381.8 0 2.3255e+08 3.35235e+08 5.0113e+08 2.51613e+08 1.36345e+08 2.65149e+08 3.72304e+08 1.73849e+08 9.88886e+07 2.6097e+08 1.12172e+08 1.69137e+08 1.41653e+08 2.8484e+07 106.829 +7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -804.916 -1147.62 -1705.6 -855.045 0 -1.46568e+08 -2.08973e+08 -3.10574e+08 -1.55696e+08 -8.59341e+07 -1.65757e+08 -2.3156e+08 -1.07878e+08 -6.16434e+07 -1.62145e+08 -6.95847e+07 -1.04822e+08 -8.77079e+07 -1.76257e+07 -74.8128 +8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -368289 -407156 -507654 -255414 0 -6.70623e+10 -7.41396e+10 -9.24395e+10 -4.65087e+10 -3.93191e+10 -6.32509e+10 -7.68322e+10 -3.48602e+10 -2.18699e+10 -5.2291e+10 -2.21123e+10 -3.11993e+10 -2.61618e+10 -5.26504e+09 1.3152e+08 +9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -366906 -404336 -502742 -252940 0 -6.68105e+10 -7.36261e+10 -9.1545e+10 -4.60582e+10 -3.91714e+10 -6.28755e+10 -7.62227e+10 -3.45676e+10 -2.17185e+10 -5.18538e+10 -2.19213e+10 -3.08974e+10 -2.59085e+10 -5.21405e+09 1.2154e+08 +10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -367764 -406084 -505786 -254475 0 -6.69666e+10 -7.39444e+10 -9.20993e+10 -4.63376e+10 -3.9263e+10 -6.31081e+10 -7.66004e+10 -3.47491e+10 -2.18124e+10 -5.21248e+10 -2.20397e+10 -3.10845e+10 -2.60656e+10 -5.24568e+09 1.27407e+08 +11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1133.9 -1843.91 -2924.6 -1483.25 0 -2.06474e+08 -3.3576e+08 -5.32545e+08 -2.70086e+08 -1.21057e+08 -2.57765e+08 -3.81922e+08 -1.81728e+08 -9.90436e+07 -2.70414e+08 -1.17681e+08 -1.7974e+08 -1.51444e+08 -3.05753e+07 -5.32884e+06 +12 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -183.403 -298.662 -473.996 -240.251 0 -3.33961e+07 -5.43839e+07 -8.63107e+07 -4.37476e+07 -1.95804e+07 -4.17369e+07 -6.18761e+07 -2.94301e+07 -1.60423e+07 -4.38153e+07 -1.90614e+07 -2.91308e+07 -2.45361e+07 -4.95247e+06 -1.08912e+06 +13 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 291.353 474.04 752.045 381.322 0 5.30528e+07 8.63186e+07 1.36941e+08 6.94355e+07 3.11053e+07 6.62589e+07 9.81954e+07 4.67164e+07 2.54626e+07 6.95288e+07 3.02541e+07 4.6219e+07 3.89377e+07 7.86049e+06 1.50556e+06 diff --git a/examples/mliap/compute.quadratic.gg1.dat b/examples/mliap/compute.quadratic.gg1.dat new file mode 100644 index 0000000000..0a6695c1ab --- /dev/null +++ b/examples/mliap/compute.quadratic.gg1.dat @@ -0,0 +1,17 @@ +# Time-averaged data for fix snap +# TimeStep Number-of-rows +# Row c_snap[1] c_snap[2] c_snap[3] c_snap[4] c_snap[5] c_snap[6] c_snap[7] c_snap[8] c_snap[9] c_snap[10] c_snap[11] c_snap[12] c_snap[13] c_snap[14] c_snap[15] c_snap[16] c_snap[17] c_snap[18] c_snap[19] c_snap[20] c_snap[21] c_snap[22] c_snap[23] c_snap[24] c_snap[25] c_snap[26] c_snap[27] c_snap[28] c_snap[29] c_snap[30] c_snap[31] c_snap[32] c_snap[33] c_snap[34] c_snap[35] c_snap[36] c_snap[37] c_snap[38] c_snap[39] c_snap[40] c_snap[41] c_snap[42] c_snap[43] +0 13 +1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 364183 213523 107428 122916 41227.5 3.31573e+10 3.88807e+10 1.95617e+10 2.23819e+10 7.50718e+09 1.1398e+10 1.14692e+10 1.31227e+10 4.40152e+09 2.88519e+09 6.60228e+09 2.21449e+09 3.77706e+09 2.53375e+09 4.24928e+08 322.87 +2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -206.978 -293.105 -434.029 -217.39 0 -3.76889e+07 -5.33719e+07 -7.9033e+07 -3.95849e+07 -2.20973e+07 -4.24099e+07 -5.9058e+07 -2.74755e+07 -1.57438e+07 -4.1327e+07 -1.77189e+07 -2.66745e+07 -2.23073e+07 -4.48124e+06 -20.7188 +3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1277.1 -1841.02 -2752.08 -1381.8 0 -2.3255e+08 -3.35235e+08 -5.0113e+08 -2.51613e+08 -1.36345e+08 -2.65149e+08 -3.72304e+08 -1.73849e+08 -9.88886e+07 -2.6097e+08 -1.12172e+08 -1.69137e+08 -1.41653e+08 -2.8484e+07 -106.829 +4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 804.916 1147.62 1705.6 855.045 0 1.46568e+08 2.08973e+08 3.10574e+08 1.55696e+08 8.59341e+07 1.65757e+08 2.3156e+08 1.07878e+08 6.16434e+07 1.62145e+08 6.95847e+07 1.04822e+08 8.77079e+07 1.76257e+07 74.8128 +5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.978 293.105 434.029 217.39 0 3.76889e+07 5.33719e+07 7.9033e+07 3.95849e+07 2.20973e+07 4.24099e+07 5.9058e+07 2.74755e+07 1.57438e+07 4.1327e+07 1.77189e+07 2.66745e+07 2.23073e+07 4.48124e+06 20.7188 +6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1277.1 1841.02 2752.08 1381.8 0 2.3255e+08 3.35235e+08 5.0113e+08 2.51613e+08 1.36345e+08 2.65149e+08 3.72304e+08 1.73849e+08 9.88886e+07 2.6097e+08 1.12172e+08 1.69137e+08 1.41653e+08 2.8484e+07 106.829 +7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -804.916 -1147.62 -1705.6 -855.045 0 -1.46568e+08 -2.08973e+08 -3.10574e+08 -1.55696e+08 -8.59341e+07 -1.65757e+08 -2.3156e+08 -1.07878e+08 -6.16434e+07 -1.62145e+08 -6.95847e+07 -1.04822e+08 -8.77079e+07 -1.76257e+07 -74.8128 +8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -368289 -407156 -507654 -255414 0 -6.70623e+10 -7.41396e+10 -9.24395e+10 -4.65087e+10 -3.93191e+10 -6.32509e+10 -7.68322e+10 -3.48602e+10 -2.18699e+10 -5.2291e+10 -2.21123e+10 -3.11993e+10 -2.61618e+10 -5.26504e+09 1.3152e+08 +9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -366906 -404336 -502742 -252940 0 -6.68105e+10 -7.36261e+10 -9.1545e+10 -4.60582e+10 -3.91714e+10 -6.28755e+10 -7.62227e+10 -3.45676e+10 -2.17185e+10 -5.18538e+10 -2.19213e+10 -3.08974e+10 -2.59085e+10 -5.21405e+09 1.2154e+08 +10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -367764 -406084 -505786 -254475 0 -6.69666e+10 -7.39444e+10 -9.20993e+10 -4.63376e+10 -3.9263e+10 -6.31081e+10 -7.66004e+10 -3.47491e+10 -2.18124e+10 -5.21248e+10 -2.20397e+10 -3.10845e+10 -2.60656e+10 -5.24568e+09 1.27407e+08 +11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1133.9 -1843.91 -2924.6 -1483.25 0 -2.06474e+08 -3.3576e+08 -5.32545e+08 -2.70086e+08 -1.21057e+08 -2.57765e+08 -3.81922e+08 -1.81728e+08 -9.90436e+07 -2.70414e+08 -1.17681e+08 -1.7974e+08 -1.51444e+08 -3.05753e+07 -5.32884e+06 +12 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -183.403 -298.662 -473.996 -240.251 0 -3.33961e+07 -5.43839e+07 -8.63107e+07 -4.37476e+07 -1.95804e+07 -4.17369e+07 -6.18761e+07 -2.94301e+07 -1.60423e+07 -4.38153e+07 -1.90614e+07 -2.91308e+07 -2.45361e+07 -4.95247e+06 -1.08912e+06 +13 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 291.353 474.04 752.045 381.322 0 5.30528e+07 8.63186e+07 1.36941e+08 6.94355e+07 3.11053e+07 6.62589e+07 9.81954e+07 4.67164e+07 2.54626e+07 6.95288e+07 3.02541e+07 4.6219e+07 3.89377e+07 7.86049e+06 1.50556e+06 diff --git a/examples/mliap/compute.snap.gg0.dat b/examples/mliap/compute.snap.gg0.dat new file mode 100644 index 0000000000..4351b21103 --- /dev/null +++ b/examples/mliap/compute.snap.gg0.dat @@ -0,0 +1,17 @@ +# Time-averaged data for fix snap +# TimeStep Number-of-rows +# Row c_snap[1] c_snap[2] c_snap[3] c_snap[4] c_snap[5] c_snap[6] c_snap[7] c_snap[8] c_snap[9] c_snap[10] c_snap[11] c_snap[12] c_snap[13] +0 13 +1 0 0 0 0 0 0 2 364183 213523 107428 122916 41227.5 322.87 +2 0 0 0 0 0 0 0 0 -206.978 -293.105 -434.029 -217.39 -20.7188 +3 0 0 0 0 0 0 0 0 -1277.1 -1841.02 -2752.08 -1381.8 -106.829 +4 0 0 0 0 0 0 0 0 804.916 1147.62 1705.6 855.045 74.8128 +5 0 0 0 0 0 0 0 0 206.978 293.105 434.029 217.39 20.7188 +6 0 0 0 0 0 0 0 0 1277.1 1841.02 2752.08 1381.8 106.829 +7 0 0 0 0 0 0 0 0 -804.916 -1147.62 -1705.6 -855.045 -74.8128 +8 0 0 0 0 0 0 0 0 -368289 -407156 -507654 -255414 1.3152e+08 +9 0 0 0 0 0 0 0 0 -366906 -404336 -502742 -252940 1.2154e+08 +10 0 0 0 0 0 0 0 0 -367764 -406084 -505786 -254475 1.27407e+08 +11 0 0 0 0 0 0 0 0 -1133.9 -1843.91 -2924.6 -1483.25 -5.32884e+06 +12 0 0 0 0 0 0 0 0 -183.403 -298.662 -473.996 -240.251 -1.08912e+06 +13 0 0 0 0 0 0 0 0 291.353 474.04 752.045 381.322 1.50556e+06 diff --git a/examples/mliap/compute.snap.gg1.dat b/examples/mliap/compute.snap.gg1.dat new file mode 100644 index 0000000000..4351b21103 --- /dev/null +++ b/examples/mliap/compute.snap.gg1.dat @@ -0,0 +1,17 @@ +# Time-averaged data for fix snap +# TimeStep Number-of-rows +# Row c_snap[1] c_snap[2] c_snap[3] c_snap[4] c_snap[5] c_snap[6] c_snap[7] c_snap[8] c_snap[9] c_snap[10] c_snap[11] c_snap[12] c_snap[13] +0 13 +1 0 0 0 0 0 0 2 364183 213523 107428 122916 41227.5 322.87 +2 0 0 0 0 0 0 0 0 -206.978 -293.105 -434.029 -217.39 -20.7188 +3 0 0 0 0 0 0 0 0 -1277.1 -1841.02 -2752.08 -1381.8 -106.829 +4 0 0 0 0 0 0 0 0 804.916 1147.62 1705.6 855.045 74.8128 +5 0 0 0 0 0 0 0 0 206.978 293.105 434.029 217.39 20.7188 +6 0 0 0 0 0 0 0 0 1277.1 1841.02 2752.08 1381.8 106.829 +7 0 0 0 0 0 0 0 0 -804.916 -1147.62 -1705.6 -855.045 -74.8128 +8 0 0 0 0 0 0 0 0 -368289 -407156 -507654 -255414 1.3152e+08 +9 0 0 0 0 0 0 0 0 -366906 -404336 -502742 -252940 1.2154e+08 +10 0 0 0 0 0 0 0 0 -367764 -406084 -505786 -254475 1.27407e+08 +11 0 0 0 0 0 0 0 0 -1133.9 -1843.91 -2924.6 -1483.25 -5.32884e+06 +12 0 0 0 0 0 0 0 0 -183.403 -298.662 -473.996 -240.251 -1.08912e+06 +13 0 0 0 0 0 0 0 0 291.353 474.04 752.045 381.322 1.50556e+06 diff --git a/examples/mliap/log.Ta06_v2 b/examples/mliap/log.Ta06_v2 new file mode 100644 index 0000000000..64b37a45c5 --- /dev/null +++ b/examples/mliap/log.Ta06_v2 @@ -0,0 +1,156 @@ +LAMMPS (10 Feb 2021) +# Demonstrate MLIAP interface to linear SNAP potential + +# Initialize simulation + +variable nsteps index 100 +variable nrep equal 4 +variable a equal 3.316 +units metal + +# generate the box and atom positions using a BCC lattice + +variable nx equal ${nrep} +variable nx equal 4 +variable ny equal ${nrep} +variable ny equal 4 +variable nz equal ${nrep} +variable nz equal 4 + +boundary p p p + +lattice bcc $a +lattice bcc 3.316 +Lattice spacing in x,y,z = 3.3160000 3.3160000 3.3160000 +region box block 0 ${nx} 0 ${ny} 0 ${nz} +region box block 0 4 0 ${ny} 0 ${nz} +region box block 0 4 0 4 0 ${nz} +region box block 0 4 0 4 0 4 +create_box 1 box +Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (13.264000 13.264000 13.264000) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 128 atoms + create_atoms CPU = 0.000 seconds + +mass 1 180.88 + +# choose potential + +include Ta06A.mliap +# DATE: 2014-09-05 UNITS: metal CONTRIBUTOR: Aidan Thompson athomps@sandia.gov CITATION: Thompson, Swiler, Trott, Foiles and Tucker, arxiv.org, 1409.3880 (2014) + +# Definition of SNAP potential Ta_Cand06A +# Assumes 1 LAMMPS atom type + +variable zblcutinner equal 4 +variable zblcutouter equal 4.8 +variable zblz equal 73 + +# Specify hybrid with SNAP, ZBL + +pair_style hybrid/overlay zbl ${zblcutinner} ${zblcutouter} mliap model linear Ta06A.mliap.model descriptor sna Ta06A.mliap.descriptor +pair_style hybrid/overlay zbl 4 ${zblcutouter} mliap model linear Ta06A.mliap.model descriptor sna Ta06A.mliap.descriptor +pair_style hybrid/overlay zbl 4 4.8 mliap model linear Ta06A.mliap.model descriptor sna Ta06A.mliap.descriptor +Reading potential file Ta06A.mliap.model with DATE: 2014-09-05 +Reading potential file Ta06A.mliap.descriptor with DATE: 2014-09-05 +SNAP keyword rcutfac 4.67637 +SNAP keyword twojmax 6 +SNAP keyword nelems 1 +SNAP keyword elems Ta +SNAP keyword radelems 0.5 +SNAP keyword welems 1 +SNAP keyword rfac0 0.99363 +SNAP keyword rmin0 0 +SNAP keyword bzeroflag 0 +pair_coeff 1 1 zbl ${zblz} ${zblz} +pair_coeff 1 1 zbl 73 ${zblz} +pair_coeff 1 1 zbl 73 73 +pair_coeff * * mliap Ta + + +# Setup output + +compute eatom all pe/atom +compute energy all reduce sum c_eatom + +compute satom all stress/atom NULL +compute str all reduce sum c_satom[1] c_satom[2] c_satom[3] +variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol) + +thermo_style custom step temp epair c_energy etotal press v_press +thermo 10 +thermo_modify norm yes + +# Set up NVE run + +timestep 0.5e-3 +neighbor 1.0 bin +neigh_modify once no every 1 delay 0 check yes + +# Run MD + +velocity all create 300.0 4928459 loop geom +fix 1 all nve +run ${nsteps} +run 100 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5.8 + ghost atom cutoff = 5.8 + binsize = 2.9, bins = 5 5 5 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair zbl, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) pair mliap, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 18.15 | 18.15 | 18.15 Mbytes +Step Temp E_pair c_energy TotEng Press v_press + 0 300 -11.85157 -11.85157 -11.813095 2717.1661 -2717.1661 + 10 296.01467 -11.851059 -11.851059 -11.813095 2697.4796 -2697.4796 + 20 284.53666 -11.849587 -11.849587 -11.813095 2289.1527 -2289.1527 + 30 266.51577 -11.847275 -11.847275 -11.813095 1851.7131 -1851.7131 + 40 243.05007 -11.844266 -11.844266 -11.813095 1570.684 -1570.684 + 50 215.51032 -11.840734 -11.840734 -11.813094 1468.1899 -1468.1899 + 60 185.48331 -11.836883 -11.836883 -11.813094 1524.8757 -1524.8757 + 70 154.6736 -11.832931 -11.832931 -11.813094 1698.3351 -1698.3351 + 80 124.79303 -11.829099 -11.829099 -11.813094 1947.0715 -1947.0715 + 90 97.448054 -11.825592 -11.825592 -11.813094 2231.9563 -2231.9563 + 100 74.035418 -11.822589 -11.822589 -11.813094 2515.8526 -2515.8526 +Loop time of 1.80936 on 1 procs for 100 steps with 128 atoms + +Performance: 2.388 ns/day, 10.052 hours/ns, 55.268 timesteps/s +80.9% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.8055 | 1.8055 | 1.8055 | 0.0 | 99.78 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.00133 | 0.00133 | 0.00133 | 0.0 | 0.07 +Output | 0.001145 | 0.001145 | 0.001145 | 0.0 | 0.06 +Modify | 0.000669 | 0.000669 | 0.000669 | 0.0 | 0.04 +Other | | 0.000749 | | | 0.04 + +Nlocal: 128.000 ave 128 max 128 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 727.000 ave 727 max 727 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 3712.00 ave 3712 max 3712 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 7424.00 ave 7424 max 7424 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 7424 +Ave neighs/atom = 58.000000 +Neighbor list builds = 0 +Dangerous builds = 0 + +Total wall time: 0:00:01 diff --git a/examples/mliap/log.WBe_v2 b/examples/mliap/log.WBe_v2 new file mode 100644 index 0000000000..74e3a934ac --- /dev/null +++ b/examples/mliap/log.WBe_v2 @@ -0,0 +1,167 @@ +LAMMPS (10 Feb 2021) +# Demonstrate MLIAP interface to SNAP W-Be potential + +# Initialize simulation + +variable nsteps index 100 +variable nrep equal 4 +variable a equal 3.1803 +units metal + +# generate the box and atom positions using a BCC lattice + +variable nx equal ${nrep} +variable nx equal 4 +variable ny equal ${nrep} +variable ny equal 4 +variable nz equal ${nrep} +variable nz equal 4 + +boundary p p p + +lattice bcc $a +lattice bcc 3.1803 +Lattice spacing in x,y,z = 3.1803000 3.1803000 3.1803000 +region box block 0 ${nx} 0 ${ny} 0 ${nz} +region box block 0 4 0 ${ny} 0 ${nz} +region box block 0 4 0 4 0 ${nz} +region box block 0 4 0 4 0 4 +create_box 2 box +Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (12.721200 12.721200 12.721200) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 128 atoms + create_atoms CPU = 0.000 seconds +mass 1 183.84 +mass 2 9.012182 + +set group all type/fraction 2 0.05 3590153 # Change 5% of W to He +Setting atom values ... + 5 settings made for type/fraction +group tungsten type 1 +123 atoms in group tungsten +group beryllium type 2 +5 atoms in group beryllium +# choose potential + +include WBe_Wood_PRB2019.mliap +# DATE: 2019-09-18 UNITS: metal CONTRIBUTOR: Mary Alice Cusentino mcusent@sandia.gov CITATION: M.A. Wood, M.A. Cusentino, B.D. Wirth, and A.P. Thompson, "Data-driven material models for atomistic simulation", Physical Review B 99, 184305 (2019) +# Definition of SNAP+ZBL potential. +variable zblcutinner equal 4 +variable zblcutouter equal 4.8 +variable zblz1 equal 74 +variable zblz2 equal 4 + +# Specify hybrid with SNAP and ZBL + +pair_style hybrid/overlay zbl ${zblcutinner} ${zblcutouter} mliap model linear WBe_Wood_PRB2019.mliap.model descriptor sna WBe_Wood_PRB2019.mliap.descriptor +pair_style hybrid/overlay zbl 4 ${zblcutouter} mliap model linear WBe_Wood_PRB2019.mliap.model descriptor sna WBe_Wood_PRB2019.mliap.descriptor +pair_style hybrid/overlay zbl 4 4.8 mliap model linear WBe_Wood_PRB2019.mliap.model descriptor sna WBe_Wood_PRB2019.mliap.descriptor +Reading potential file WBe_Wood_PRB2019.mliap.model with DATE: 2019-09-18 +Reading potential file WBe_Wood_PRB2019.mliap.descriptor with DATE: 2019-09-18 +SNAP keyword rcutfac 4.8123 +SNAP keyword twojmax 8 +SNAP keyword nelems 2 +SNAP keyword elems W +SNAP keyword radelems 0.5 +SNAP keyword welems 1 +SNAP keyword rfac0 0.99363 +SNAP keyword rmin0 0 +SNAP keyword bzeroflag 1 +pair_coeff 1 1 zbl ${zblz1} ${zblz1} +pair_coeff 1 1 zbl 74 ${zblz1} +pair_coeff 1 1 zbl 74 74 +pair_coeff 1 2 zbl ${zblz1} ${zblz2} +pair_coeff 1 2 zbl 74 ${zblz2} +pair_coeff 1 2 zbl 74 4 +pair_coeff 2 2 zbl ${zblz2} ${zblz2} +pair_coeff 2 2 zbl 4 ${zblz2} +pair_coeff 2 2 zbl 4 4 +pair_coeff * * mliap W Be + + +# Setup output + +compute eatom all pe/atom +compute energy all reduce sum c_eatom + +compute satom all stress/atom NULL +compute str all reduce sum c_satom[1] c_satom[2] c_satom[3] +variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol) + +thermo_style custom step temp epair c_energy etotal press v_press +thermo 10 +thermo_modify norm yes + +# Set up NVE run + +timestep 0.5e-3 +neighbor 1.0 bin +neigh_modify once no every 1 delay 0 check yes + +# Run MD + +velocity all create 300.0 4928459 loop geom +fix 1 all nve +run ${nsteps} +run 100 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5.8123 + ghost atom cutoff = 5.8123 + binsize = 2.90615, bins = 5 5 5 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair zbl, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) pair mliap, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 48.80 | 48.80 | 48.80 Mbytes +Step Temp E_pair c_energy TotEng Press v_press + 0 300 -8.5980876 -8.5980876 -8.5596125 -35284.855 35284.855 + 10 296.32664 -8.5976164 -8.5976164 -8.5596124 -35188.339 35188.339 + 20 282.41417 -8.595832 -8.595832 -8.5596123 -34782.293 34782.293 + 30 259.69014 -8.5929175 -8.5929175 -8.5596121 -34113.316 34113.316 + 40 230.50415 -8.5891741 -8.5891741 -8.5596119 -33260.777 33260.777 + 50 197.88816 -8.5849908 -8.5849908 -8.5596116 -32309.975 32309.975 + 60 165.27259 -8.5808076 -8.5808076 -8.5596113 -31365.766 31365.766 + 70 136.15697 -8.5770733 -8.5770733 -8.5596111 -30542.657 30542.657 + 80 113.58947 -8.5741788 -8.5741788 -8.5596109 -29939.23 29939.23 + 90 99.477916 -8.572369 -8.572369 -8.5596109 -29619.939 29619.939 + 100 94.121939 -8.5716822 -8.5716822 -8.559611 -29598.002 29598.002 +Loop time of 5.14269 on 1 procs for 100 steps with 128 atoms + +Performance: 0.840 ns/day, 28.570 hours/ns, 19.445 timesteps/s +82.5% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 5.1376 | 5.1376 | 5.1376 | 0.0 | 99.90 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.001657 | 0.001657 | 0.001657 | 0.0 | 0.03 +Output | 0.002107 | 0.002107 | 0.002107 | 0.0 | 0.04 +Modify | 0.00052 | 0.00052 | 0.00052 | 0.0 | 0.01 +Other | | 0.00078 | | | 0.02 + +Nlocal: 128.000 ave 128 max 128 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 727.000 ave 727 max 727 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 3712.00 ave 3712 max 3712 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 7424.00 ave 7424 max 7424 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 7424 +Ave neighs/atom = 58.000000 +Neighbor list builds = 0 +Dangerous builds = 0 + +Total wall time: 0:00:05 diff --git a/examples/mliap/log.chem_v2 b/examples/mliap/log.chem_v2 new file mode 100644 index 0000000000..801ea84c53 --- /dev/null +++ b/examples/mliap/log.chem_v2 @@ -0,0 +1,158 @@ +LAMMPS (10 Feb 2021) +# Demonstrate MLIAP interface to ChemSNAP potential + +# Initialize simulation + +variable nsteps index 100 +variable nrep equal 4 +variable a equal 5.83 +units metal + +# generate the box and atom positions using a FCC lattice + +variable nx equal ${nrep} +variable nx equal 4 +variable ny equal ${nrep} +variable ny equal 4 +variable nz equal ${nrep} +variable nz equal 4 + +boundary p p p + +lattice diamond $a +lattice diamond 5.83 +Lattice spacing in x,y,z = 5.8300000 5.8300000 5.8300000 +region box block 0 ${nx} 0 ${ny} 0 ${nz} +region box block 0 4 0 ${ny} 0 ${nz} +region box block 0 4 0 4 0 ${nz} +region box block 0 4 0 4 0 4 +create_box 2 box +Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (23.320000 23.320000 23.320000) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box basis 5 2 basis 6 2 basis 7 2 basis 8 2 +Created 512 atoms + create_atoms CPU = 0.000 seconds + +mass 1 114.76 +mass 2 30.98 + +# choose potential + +include InP_JCPA2020.mliap +# DATE: 2020-06-01 UNITS: metal CONTRIBUTOR: Mary Alice Cusentino mcusent@sandia.gov CITATION: M.A. Cusentino, M. A. Wood, and A.P. Thompson, "Explicit Multi-element Extension of the Spectral Neighbor Analysis Potential for Chemically Complex Systems", J. Phys. Chem. A, xxxxxx (2020) + +# Definition of SNAP+ZBL potential. + +variable zblcutinner index 4 +variable zblcutouter index 4.2 +variable zblz1 index 49 +variable zblz2 index 15 + +# Specify hybrid with SNAP and ZBL + +pair_style hybrid/overlay zbl ${zblcutinner} ${zblcutouter} mliap model linear InP_JCPA2020.mliap.model descriptor sna InP_JCPA2020.mliap.descriptor +pair_style hybrid/overlay zbl 4 ${zblcutouter} mliap model linear InP_JCPA2020.mliap.model descriptor sna InP_JCPA2020.mliap.descriptor +pair_style hybrid/overlay zbl 4 4.2 mliap model linear InP_JCPA2020.mliap.model descriptor sna InP_JCPA2020.mliap.descriptor +Reading potential file InP_JCPA2020.mliap.model with DATE: 2020-06-01 +Reading potential file InP_JCPA2020.mliap.descriptor with DATE: 2020-06-01 +SNAP keyword rcutfac 1.0 +SNAP keyword twojmax 6 +SNAP keyword nelems 2 +SNAP keyword elems In +SNAP keyword radelems 3.81205 +SNAP keyword welems 1 +SNAP keyword rfac0 0.99363 +SNAP keyword rmin0 0.0 +SNAP keyword bzeroflag 1 +SNAP keyword wselfallflag 1 +SNAP keyword chemflag 1 +SNAP keyword bnormflag 1 +pair_coeff 1 1 zbl ${zblz1} ${zblz1} +pair_coeff 1 1 zbl 49 ${zblz1} +pair_coeff 1 1 zbl 49 49 +pair_coeff 1 2 zbl ${zblz1} ${zblz2} +pair_coeff 1 2 zbl 49 ${zblz2} +pair_coeff 1 2 zbl 49 15 +pair_coeff 2 2 zbl ${zblz2} ${zblz2} +pair_coeff 2 2 zbl 15 ${zblz2} +pair_coeff 2 2 zbl 15 15 +pair_coeff * * mliap In P + + +# Setup output + +thermo 10 +thermo_modify norm yes + +# Set up NVE run + +timestep 0.5e-3 +neighbor 1.0 bin +neigh_modify once no every 1 delay 0 check yes + +# Run MD + +velocity all create 300.0 4928459 loop geom +fix 1 all nve +run ${nsteps} +run 100 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 8.6589 + ghost atom cutoff = 8.6589 + binsize = 4.32945, bins = 6 6 6 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair zbl, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) pair mliap, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 187.1 | 187.1 | 187.1 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 300 -3.4805794 0 -3.4418771 1353.5968 + 10 285.84677 -3.4787531 0 -3.4418766 1611.7131 + 20 248.14649 -3.4738884 0 -3.4418756 2312.0308 + 30 198.94136 -3.4675394 0 -3.4418744 3168.1543 + 40 152.74831 -3.4615791 0 -3.4418734 3903.5749 + 50 121.9796 -3.4576091 0 -3.4418728 4387.1254 + 60 113.27555 -3.4564863 0 -3.4418729 4556.3003 + 70 125.68089 -3.4580873 0 -3.4418735 4431.2083 + 80 151.47475 -3.4614159 0 -3.4418745 4107.2369 + 90 179.18708 -3.4649919 0 -3.4418754 3739.5881 + 100 197.50662 -3.4673559 0 -3.441876 3492.7778 +Loop time of 24.0349 on 1 procs for 100 steps with 512 atoms + +Performance: 0.180 ns/day, 133.527 hours/ns, 4.161 timesteps/s +92.5% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 24.031 | 24.031 | 24.031 | 0.0 | 99.99 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.001691 | 0.001691 | 0.001691 | 0.0 | 0.01 +Output | 0.00034 | 0.00034 | 0.00034 | 0.0 | 0.00 +Modify | 0.00082 | 0.00082 | 0.00082 | 0.0 | 0.00 +Other | | 0.000746 | | | 0.00 + +Nlocal: 512.000 ave 512 max 512 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1959.00 ave 1959 max 1959 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 31232.0 ave 31232 max 31232 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 62464.0 ave 62464 max 62464 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 62464 +Ave neighs/atom = 122.00000 +Neighbor list builds = 0 +Dangerous builds = 0 + +Total wall time: 0:00:24 diff --git a/examples/mliap/log.compute_v2 b/examples/mliap/log.compute_v2 new file mode 100644 index 0000000000..859afe2eac --- /dev/null +++ b/examples/mliap/log.compute_v2 @@ -0,0 +1,282 @@ +LAMMPS (10 Feb 2021) +# Demonstrate bispectrum computes + +# initialize simulation + +variable nsteps index 0 +variable nrep equal 1 +variable a equal 2.0 +units metal + +# generate the box and atom positions using a BCC lattice + +variable nx equal ${nrep} +variable nx equal 1 +variable ny equal ${nrep} +variable ny equal 1 +variable nz equal ${nrep} +variable nz equal 1 + +boundary p p p + +atom_modify map hash +lattice bcc $a +lattice bcc 2 +Lattice spacing in x,y,z = 2.0000000 2.0000000 2.0000000 +region box block 0 ${nx} 0 ${ny} 0 ${nz} +region box block 0 1 0 ${ny} 0 ${nz} +region box block 0 1 0 1 0 ${nz} +region box block 0 1 0 1 0 1 +create_box 2 box +Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.0000000 2.0000000 2.0000000) + 1 by 1 by 1 MPI processor grid +create_atoms 2 box +Created 2 atoms + create_atoms CPU = 0.001 seconds + +mass * 180.88 + +displace_atoms all random 0.1 0.1 0.1 123456 +Displacing atoms ... + +# set up reference potential + +variable zblcutinner equal 4 +variable zblcutouter equal 4.8 +variable zblz equal 73 +pair_style zbl ${zblcutinner} ${zblcutouter} +pair_style zbl 4 ${zblcutouter} +pair_style zbl 4 4.8 +pair_coeff * * ${zblz} ${zblz} +pair_coeff * * 73 ${zblz} +pair_coeff * * 73 73 + +# choose SNA parameters + +variable twojmax equal 2 +variable rcutfac equal 1.0 +variable rfac0 equal 0.99363 +variable rmin0 equal 0 +variable radelem1 equal 2.3 +variable radelem2 equal 2.0 +variable wj1 equal 1.0 +variable wj2 equal 0.96 +variable quadratic equal 0 +variable bzero equal 0 +variable switch equal 0 +variable snap_options string "${rcutfac} ${rfac0} ${twojmax} ${radelem1} ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch}" +1 ${rfac0} ${twojmax} ${radelem1} ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} +1 0.99363 ${twojmax} ${radelem1} ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} +1 0.99363 2 ${radelem1} ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} +1 0.99363 2 2.3 ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} +1 0.99363 2 2.3 2 ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} +1 0.99363 2 2.3 2 1 ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} +1 0.99363 2 2.3 2 1 0.96 rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} +1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} +1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 0 bzeroflag ${bzero} switchflag ${switch} +1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 0 bzeroflag 0 switchflag ${switch} +1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 0 bzeroflag 0 switchflag 0 + +# set up per-atom computes + +compute b all sna/atom ${snap_options} +compute b all sna/atom 1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 0 bzeroflag 0 switchflag 0 +compute vb all snav/atom ${snap_options} +compute vb all snav/atom 1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 0 bzeroflag 0 switchflag 0 +compute db all snad/atom ${snap_options} +compute db all snad/atom 1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 0 bzeroflag 0 switchflag 0 + +# perform sums over atoms + +group snapgroup1 type 1 +0 atoms in group snapgroup1 +group snapgroup2 type 2 +2 atoms in group snapgroup2 +compute bsum1 snapgroup1 reduce sum c_b[*] +compute bsum2 snapgroup2 reduce sum c_b[*] +# fix bsum1 all ave/time 1 1 1 c_bsum1 file bsum1.dat mode vector +# fix bsum2 all ave/time 1 1 1 c_bsum2 file bsum2.dat mode vector +compute vbsum all reduce sum c_vb[*] +# fix vbsum all ave/time 1 1 1 c_vbsum file vbsum.dat mode vector +variable db_2_25 equal c_db[2][25] + +thermo 100 + +# test output: 1: total potential energy +# 2: xy component of stress tensor +# 3: Sum(B_{000}^i, all i of type 2) +# 4: xz component of Sum(Sum(r_j*dB_{222}^i/dR[j]), all i of type 2), all j) +# 5: y component of -Sum(d(B_{222}^i)/dR[2]), all i of type 2) +# +# followed by 5 counterparts from compute snap + +# run compute mliap with gradgradflag = 1 + +compute snap all mliap descriptor sna compute.mliap.descriptor model linear gradgradflag 1 +SNAP keyword rcutfac 1.0 +SNAP keyword twojmax 2 +SNAP keyword nelems 2 +SNAP keyword elems A +SNAP keyword radelems 2.3 +SNAP keyword welems 1.0 +SNAP keyword rfac0 0.99363 +SNAP keyword rmin0 0 +SNAP keyword bzeroflag 0 +SNAP keyword switchflag 0 +fix snap all ave/time 1 1 1 c_snap[*] file compute.snap.gg1.dat mode vector + +thermo_style custom pe pxy c_bsum2[1] c_vbsum[55] v_db_2_25 c_snap[1][13] c_snap[13][13] c_snap[1][8] c_snap[12][12] c_snap[6][12] +thermo_modify norm no + +run ${nsteps} +run 0 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.8 + ghost atom cutoff = 6.8 + binsize = 3.4, bins = 1 1 1 + 5 neighbor lists, perpetual/occasional/extra = 1 4 0 + (1) pair zbl, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard + (2) compute sna/atom, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (3) compute snav/atom, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (4) compute snad/atom, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (5) compute mliap, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 10.75 | 10.75 | 10.75 Mbytes +PotEng Pxy c_bsum2[1] c_vbsum[55] v_db_2_25 c_snap[1][13] c_snap[13][13] c_snap[1][8] c_snap[12][12] c_snap[6][12] + 322.86952 1505558.1 364182.88 -240.25066 1381.7961 322.86952 1505558.1 364182.88 -240.25066 1381.7961 +Loop time of 1e-06 on 1 procs for 0 steps with 2 atoms + +200.0% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 1e-06 | | |100.00 + +Nlocal: 2.00000 ave 2 max 2 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 853.000 ave 853 max 853 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 330.000 ave 330 max 330 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 660.000 ave 660 max 660 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 660 +Ave neighs/atom = 330.00000 +Neighbor list builds = 0 +Dangerous builds = 0 + +uncompute snap +unfix snap + +# run compute mliap with gradgradflag = 0 + +compute snap all mliap descriptor sna compute.mliap.descriptor model linear gradgradflag 0 +SNAP keyword rcutfac 1.0 +SNAP keyword twojmax 2 +SNAP keyword nelems 2 +SNAP keyword elems A +SNAP keyword radelems 2.3 +SNAP keyword welems 1.0 +SNAP keyword rfac0 0.99363 +SNAP keyword rmin0 0 +SNAP keyword bzeroflag 0 +SNAP keyword switchflag 0 +fix snap all ave/time 1 1 1 c_snap[*] file compute.snap.gg0.dat mode vector + +thermo_style custom pe pxy c_bsum2[1] c_vbsum[55] v_db_2_25 c_snap[1][13] c_snap[13][13] c_snap[1][8] c_snap[12][12] c_snap[6][12] +WARNING: New thermo_style command, previous thermo_modify settings will be lost (../output.cpp:691) +thermo_modify norm no + +run ${nsteps} +run 0 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.8 + ghost atom cutoff = 6.8 + binsize = 3.4, bins = 1 1 1 + 5 neighbor lists, perpetual/occasional/extra = 1 4 0 + (1) pair zbl, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard + (2) compute sna/atom, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (3) compute snav/atom, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (4) compute snad/atom, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (5) compute mliap, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 22.89 | 22.89 | 22.89 Mbytes +PotEng Pxy c_bsum2[1] c_vbsum[55] v_db_2_25 c_snap[1][13] c_snap[13][13] c_snap[1][8] c_snap[12][12] c_snap[6][12] + 322.86952 1505558.1 364182.88 -240.25066 1381.7961 322.86952 1505558.1 364182.88 -240.25066 1381.7961 +Loop time of 1e-06 on 1 procs for 0 steps with 2 atoms + +100.0% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 1e-06 | | |100.00 + +Nlocal: 2.00000 ave 2 max 2 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 853.000 ave 853 max 853 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 330.000 ave 330 max 330 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 660.000 ave 660 max 660 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 660 +Ave neighs/atom = 330.00000 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/mliap/log.quadratic_compute_v2 b/examples/mliap/log.quadratic_compute_v2 new file mode 100644 index 0000000000..ed623ac105 --- /dev/null +++ b/examples/mliap/log.quadratic_compute_v2 @@ -0,0 +1,282 @@ +LAMMPS (10 Feb 2021) +# Demonstrate MLIAP quadratic compute + +# initialize simulation + +variable nsteps index 0 +variable nrep equal 1 +variable a equal 2.0 +units metal + +# generate the box and atom positions using a BCC lattice + +variable nx equal ${nrep} +variable nx equal 1 +variable ny equal ${nrep} +variable ny equal 1 +variable nz equal ${nrep} +variable nz equal 1 + +boundary p p p + +atom_modify map hash +lattice bcc $a +lattice bcc 2 +Lattice spacing in x,y,z = 2.0000000 2.0000000 2.0000000 +region box block 0 ${nx} 0 ${ny} 0 ${nz} +region box block 0 1 0 ${ny} 0 ${nz} +region box block 0 1 0 1 0 ${nz} +region box block 0 1 0 1 0 1 +create_box 2 box +Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.0000000 2.0000000 2.0000000) + 1 by 1 by 1 MPI processor grid +create_atoms 2 box +Created 2 atoms + create_atoms CPU = 0.001 seconds + +mass * 180.88 + +displace_atoms all random 0.1 0.1 0.1 123456 +Displacing atoms ... + +# set up reference potential + +variable zblcutinner equal 4 +variable zblcutouter equal 4.8 +variable zblz equal 73 +pair_style zbl ${zblcutinner} ${zblcutouter} +pair_style zbl 4 ${zblcutouter} +pair_style zbl 4 4.8 +pair_coeff * * ${zblz} ${zblz} +pair_coeff * * 73 ${zblz} +pair_coeff * * 73 73 + +# choose SNA parameters + +variable twojmax equal 2 +variable rcutfac equal 1.0 +variable rfac0 equal 0.99363 +variable rmin0 equal 0 +variable radelem1 equal 2.3 +variable radelem2 equal 2.0 +variable wj1 equal 1.0 +variable wj2 equal 0.96 +variable quadratic equal 1 +variable bzero equal 0 +variable switch equal 0 +variable snap_options string "${rcutfac} ${rfac0} ${twojmax} ${radelem1} ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch}" +1 ${rfac0} ${twojmax} ${radelem1} ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} +1 0.99363 ${twojmax} ${radelem1} ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} +1 0.99363 2 ${radelem1} ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} +1 0.99363 2 2.3 ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} +1 0.99363 2 2.3 2 ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} +1 0.99363 2 2.3 2 1 ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} +1 0.99363 2 2.3 2 1 0.96 rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} +1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} +1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 1 bzeroflag ${bzero} switchflag ${switch} +1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 1 bzeroflag 0 switchflag ${switch} +1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 1 bzeroflag 0 switchflag 0 + +# set up per-atom computes + +compute b all sna/atom ${snap_options} +compute b all sna/atom 1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 1 bzeroflag 0 switchflag 0 +compute vb all snav/atom ${snap_options} +compute vb all snav/atom 1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 1 bzeroflag 0 switchflag 0 +compute db all snad/atom ${snap_options} +compute db all snad/atom 1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 1 bzeroflag 0 switchflag 0 + +# perform sums over atoms + +group snapgroup1 type 1 +0 atoms in group snapgroup1 +group snapgroup2 type 2 +2 atoms in group snapgroup2 +compute bsum1 snapgroup1 reduce sum c_b[*] +compute bsum2 snapgroup2 reduce sum c_b[*] +# fix bsum1 all ave/time 1 1 1 c_bsum1 file bsum1.dat mode vector +# fix bsum2 all ave/time 1 1 1 c_bsum2 file bsum2.dat mode vector +compute vbsum all reduce sum c_vb[*] +# fix vbsum all ave/time 1 1 1 c_vbsum file vbsum.dat mode vector +variable db_2_100 equal c_db[2][100] + +# test output: 1: total potential energy +# 2: xy component of stress tensor +# 3: Sum(0.5*(B_{222}^i)^2, all i of type 2) +# 4: xz component of Sum(Sum(r_j*(0.5*(dB_{222}^i)^2/dR[j]), all i of type 2), all j) +# 5: y component of -Sum(d(0.5*(B_{222}^i)^2/dR[2]), all i of type 2) +# +# followed by 5 counterparts from compute snap +thermo 100 + +# run compute mliap with gradgradflag = 1 + +compute snap all mliap descriptor sna compute.mliap.descriptor model quadratic gradgradflag 1 +SNAP keyword rcutfac 1.0 +SNAP keyword twojmax 2 +SNAP keyword nelems 2 +SNAP keyword elems A +SNAP keyword radelems 2.3 +SNAP keyword welems 1.0 +SNAP keyword rfac0 0.99363 +SNAP keyword rmin0 0 +SNAP keyword bzeroflag 0 +SNAP keyword switchflag 0 +fix snap all ave/time 1 1 1 c_snap[*] file compute.quadratic.gg1.dat mode vector + +thermo_style custom pe pxy c_bsum2[20] c_vbsum[220] v_db_2_100 c_snap[1][43] c_snap[13][43] c_snap[1][42] c_snap[12][42] c_snap[6][42] +thermo_modify norm no + +run ${nsteps} +run 0 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.8 + ghost atom cutoff = 6.8 + binsize = 3.4, bins = 1 1 1 + 5 neighbor lists, perpetual/occasional/extra = 1 4 0 + (1) pair zbl, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard + (2) compute sna/atom, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (3) compute snav/atom, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (4) compute snad/atom, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (5) compute mliap, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 22.47 | 22.47 | 22.47 Mbytes +PotEng Pxy c_bsum2[20] c_vbsum[220] v_db_2_100 c_snap[1][43] c_snap[13][43] c_snap[1][42] c_snap[12][42] c_snap[6][42] + 322.86952 1505558.1 4.2492771e+08 -4952473 28484035 322.86952 1505558.1 4.2492771e+08 -4952473 28484035 +Loop time of 1e-06 on 1 procs for 0 steps with 2 atoms + +200.0% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 1e-06 | | |100.00 + +Nlocal: 2.00000 ave 2 max 2 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 853.000 ave 853 max 853 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 330.000 ave 330 max 330 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 660.000 ave 660 max 660 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 660 +Ave neighs/atom = 330.00000 +Neighbor list builds = 0 +Dangerous builds = 0 + +uncompute snap +unfix snap + +# run compute mliap with gradgradflag = 0 + +compute snap all mliap descriptor sna compute.mliap.descriptor model quadratic gradgradflag 0 +SNAP keyword rcutfac 1.0 +SNAP keyword twojmax 2 +SNAP keyword nelems 2 +SNAP keyword elems A +SNAP keyword radelems 2.3 +SNAP keyword welems 1.0 +SNAP keyword rfac0 0.99363 +SNAP keyword rmin0 0 +SNAP keyword bzeroflag 0 +SNAP keyword switchflag 0 +fix snap all ave/time 1 1 1 c_snap[*] file compute.quadratic.gg0.dat mode vector + +thermo_style custom pe pxy c_bsum2[20] c_vbsum[220] v_db_2_100 c_snap[1][43] c_snap[13][43] c_snap[1][42] c_snap[12][42] c_snap[6][42] +WARNING: New thermo_style command, previous thermo_modify settings will be lost (../output.cpp:691) +thermo_modify norm no + +run ${nsteps} +run 0 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.8 + ghost atom cutoff = 6.8 + binsize = 3.4, bins = 1 1 1 + 5 neighbor lists, perpetual/occasional/extra = 1 4 0 + (1) pair zbl, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard + (2) compute sna/atom, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (3) compute snav/atom, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (4) compute snad/atom, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (5) compute mliap, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 70.24 | 70.24 | 70.24 Mbytes +PotEng Pxy c_bsum2[20] c_vbsum[220] v_db_2_100 c_snap[1][43] c_snap[13][43] c_snap[1][42] c_snap[12][42] c_snap[6][42] + 322.86952 1505558.1 4.2492771e+08 -4952473 28484035 322.86952 1505558.1 4.2492771e+08 -4952473 28484035 +Loop time of 1e-06 on 1 procs for 0 steps with 2 atoms + +100.0% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 1e-06 | | |100.00 + +Nlocal: 2.00000 ave 2 max 2 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 853.000 ave 853 max 853 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 330.000 ave 330 max 330 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 660.000 ave 660 max 660 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 660 +Ave neighs/atom = 330.00000 +Neighbor list builds = 0 +Dangerous builds = 0 + +Total wall time: 0:00:00 diff --git a/examples/mliap/log.quadratic_v2 b/examples/mliap/log.quadratic_v2 new file mode 100644 index 0000000000..3f7880abe4 --- /dev/null +++ b/examples/mliap/log.quadratic_v2 @@ -0,0 +1,158 @@ +LAMMPS (10 Feb 2021) + +# Demonstrate MLIAP interface to quadratic SNAP potential + +# Initialize simulation + +variable nsteps index 100 +variable nrep equal 4 +variable a equal 3.1803 +units metal + +# generate the box and atom positions using a BCC lattice + +variable nx equal ${nrep} +variable nx equal 4 +variable ny equal ${nrep} +variable ny equal 4 +variable nz equal ${nrep} +variable nz equal 4 + +boundary p p p + +lattice bcc $a +lattice bcc 3.1803 +Lattice spacing in x,y,z = 3.1803000 3.1803000 3.1803000 +region box block 0 ${nx} 0 ${ny} 0 ${nz} +region box block 0 4 0 ${ny} 0 ${nz} +region box block 0 4 0 4 0 ${nz} +region box block 0 4 0 4 0 4 +create_box 1 box +Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (12.721200 12.721200 12.721200) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 128 atoms + create_atoms CPU = 0.000 seconds +displace_atoms all random 0.01 0.01 0.01 12345 +Displacing atoms ... + +mass 1 183.84 + +# choose potential + +include W.quadratic.mliap +# DATE: 2020-06-21 UNITS: metal CONTRIBUTOR: Aidan Thompson athomps@sandia.gov CITATION: none + +# Definition of SNAP+ZBL potential. +variable zblcutinner equal 4 +variable zblcutouter equal 4.8 +variable zblz equal 74 + +# Specify hybrid with SNAP and ZBL + +pair_style hybrid/overlay zbl ${zblcutinner} ${zblcutouter} mliap model quadratic W.quadratic.mliap.model descriptor sna W.quadratic.mliap.descriptor +pair_style hybrid/overlay zbl 4 ${zblcutouter} mliap model quadratic W.quadratic.mliap.model descriptor sna W.quadratic.mliap.descriptor +pair_style hybrid/overlay zbl 4 4.8 mliap model quadratic W.quadratic.mliap.model descriptor sna W.quadratic.mliap.descriptor +Reading potential file W.quadratic.mliap.model with DATE: 2020-06-21 +Reading potential file W.quadratic.mliap.model with DATE: 2020-06-21 +Reading potential file W.quadratic.mliap.descriptor with DATE: 2020-06-21 +SNAP keyword rcutfac 4.73442 +SNAP keyword twojmax 6 +SNAP keyword nelems 1 +SNAP keyword elems W +SNAP keyword radelems 0.5 +SNAP keyword welems 1 +SNAP keyword rfac0 0.99363 +SNAP keyword rmin0 0 +SNAP keyword bzeroflag 1 +pair_coeff 1 1 zbl ${zblz} ${zblz} +pair_coeff 1 1 zbl 74 ${zblz} +pair_coeff 1 1 zbl 74 74 +pair_coeff * * mliap W + + +# Setup output + +compute eatom all pe/atom +compute energy all reduce sum c_eatom + +compute satom all stress/atom NULL +compute str all reduce sum c_satom[1] c_satom[2] c_satom[3] +variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol) + +thermo_style custom step temp epair c_energy etotal press v_press +thermo 10 +thermo_modify norm yes + +# Set up NVE run + +timestep 0.5e-3 +neighbor 1.0 bin +neigh_modify once no every 1 delay 0 check no + +# Run MD + +velocity all create 300.0 4928459 loop geom +fix 1 all nve +run ${nsteps} +run 100 +Neighbor list info ... + update every 1 steps, delay 0 steps, check no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5.8 + ghost atom cutoff = 5.8 + binsize = 2.9, bins = 5 5 5 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair zbl, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) pair mliap, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 192.1 | 192.1 | 192.1 Mbytes +Step Temp E_pair c_energy TotEng Press v_press + 0 300 -1.1602728 -1.1602728 -1.1217977 600047.3 -600047.3 + 10 288.46387 -1.1587932 -1.1587932 -1.1217976 600359.75 -600359.75 + 20 268.69718 -1.1562579 -1.1562579 -1.1217974 600870.22 -600870.22 + 30 243.19855 -1.1529874 -1.1529874 -1.1217971 601511.5 -601511.5 + 40 215.13122 -1.1493875 -1.1493875 -1.1217969 602202.36 -602202.36 + 50 187.82673 -1.1458855 -1.1458855 -1.1217966 602860.26 -602860.26 + 60 164.26822 -1.1428639 -1.1428639 -1.1217965 603413.25 -603413.25 + 70 146.65179 -1.1406045 -1.1406045 -1.1217964 603809.35 -603809.35 + 80 136.10769 -1.1392522 -1.1392522 -1.1217964 604022.32 -604022.32 + 90 132.62756 -1.138806 -1.138806 -1.1217964 604053.33 -604053.33 + 100 135.19841 -1.1391358 -1.1391358 -1.1217966 603928.48 -603928.48 +Loop time of 2.19167 on 1 procs for 100 steps with 128 atoms + +Performance: 1.971 ns/day, 12.176 hours/ns, 45.627 timesteps/s +99.2% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.1547 | 2.1547 | 2.1547 | 0.0 | 98.32 +Neigh | 0.033584 | 0.033584 | 0.033584 | 0.0 | 1.53 +Comm | 0.001943 | 0.001943 | 0.001943 | 0.0 | 0.09 +Output | 0.000658 | 0.000658 | 0.000658 | 0.0 | 0.03 +Modify | 0.000365 | 0.000365 | 0.000365 | 0.0 | 0.02 +Other | | 0.000379 | | | 0.02 + +Nlocal: 128.000 ave 128 max 128 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 727.000 ave 727 max 727 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 3712.00 ave 3712 max 3712 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 7424.00 ave 7424 max 7424 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 7424 +Ave neighs/atom = 58.000000 +Neighbor list builds = 100 +Dangerous builds not checked + +Total wall time: 0:00:02 From 1fc3fe108e3a348a265d98f1ca3cb1188d14c9c3 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Pedro=20Antonio=20Santos=20Fl=C3=B3rez?= Date: Sat, 13 Feb 2021 19:27:29 -0300 Subject: [PATCH 026/249] Update mliap_model.cpp --- src/MLIAP/mliap_model.cpp | 5 ++--- 1 file changed, 2 insertions(+), 3 deletions(-) diff --git a/src/MLIAP/mliap_model.cpp b/src/MLIAP/mliap_model.cpp index 7c62115f54..f738bac5b8 100644 --- a/src/MLIAP/mliap_model.cpp +++ b/src/MLIAP/mliap_model.cpp @@ -189,7 +189,6 @@ void MLIAPModelSimple::read_coeffs(char *coefffilename) } } } - if (comm->me == 0) fclose(fpcoeff); } @@ -281,8 +280,8 @@ void MLIAPModelSimple::read_coeffs(char *coefffilename) ielem++; } } - } - if (comm->me == 0) fclose(fpcoeff); + } + if (comm->me == 0) fclose(fpcoeff); } } From 7584fbb28f6716b445d067cbcc14aed600ebdd2f Mon Sep 17 00:00:00 2001 From: Agilio Padua Date: Mon, 15 Feb 2021 13:34:22 +0100 Subject: [PATCH 027/249] Updating fep examples --- examples/USER/fep/CH4-CF4/bar01/bar01.fep | 5003 ++++++++++++ examples/USER/fep/CH4-CF4/bar01/in.bar01.lmp | 35 +- examples/USER/fep/CH4-CF4/bar01/log.lammps | 7532 +++--------------- examples/USER/fep/CH4-CF4/bar10/bar10.fep | 5003 ++++++++++++ examples/USER/fep/CH4-CF4/bar10/in.bar10.lmp | 35 +- examples/USER/fep/CH4-CF4/bar10/log.lammps | 7532 +++--------------- src/USER-FEP/compute_fep.cpp | 12 +- src/USER-FEP/compute_fep.h | 2 +- src/USER-FEP/fix_adapt_fep.cpp | 2 +- 9 files changed, 12245 insertions(+), 12911 deletions(-) create mode 100644 examples/USER/fep/CH4-CF4/bar01/bar01.fep create mode 100644 examples/USER/fep/CH4-CF4/bar10/bar10.fep diff --git a/examples/USER/fep/CH4-CF4/bar01/bar01.fep b/examples/USER/fep/CH4-CF4/bar01/bar01.fep new file mode 100644 index 0000000000..fdec0d437a --- /dev/null +++ b/examples/USER/fep/CH4-CF4/bar01/bar01.fep @@ -0,0 +1,5003 @@ +# Time-averaged data for fix FEP +# TimeStep c_FEP[1] c_FEP[2] +0 0.677002 0.321229 +100 11.678 3.10997e-09 +200 2.72695 0.0103149 +300 199.767 2.96957e-146 +400 9.36851 1.4969e-07 +500 -1.09335 6.25874 +600 66.6445 2.82177e-49 +700 55.2251 5.8805e-41 +800 33.5018 3.93081e-25 +900 -4.61262 2292.04 +1000 17.2685 2.63138e-13 +1100 14.1926 4.58056e-11 +1200 17.5219 1.72031e-13 +1300 -0.66733 3.06295 +1400 2.48807 0.0153986 +1500 -3.55499 388.823 +1600 -3.44835 325.136 +1700 5.31163 0.000135072 +1800 5.85268 5.45024e-05 +1900 7.99042 1.51046e-06 +2000 18.8175 1.95783e-14 +2100 1.52119 0.077954 +2200 36.1724 4.45609e-27 +2300 -1.02611 5.59121 +2400 5.31637 0.000134002 +2500 795.559 0 +2600 12.4431 8.61768e-10 +2700 5.93083 4.78065e-05 +2800 89.623 5.14178e-66 +2900 -4.01373 839.339 +3000 24.2443 2.17994e-18 +3100 29.7408 2.15918e-22 +3200 28.5695 1.54013e-21 +3300 1.66689 0.0610521 +3400 5.52007 9.52169e-05 +3500 -0.595635 2.71588 +3600 4.94768 0.000248711 +3700 -1.37006 9.95564 +3800 19.8891 3.24435e-15 +3900 16.0446 2.04995e-12 +4000 15.7694 3.25284e-12 +4100 89.5009 6.31033e-66 +4200 32.941 1.00696e-24 +4300 -2.09951 33.8422 +4400 -5.3081 7359.86 +4500 -1.4268 10.9498 +4600 134.883 5.49721e-99 +4700 0.105987 0.837125 +4800 -5.1801 5937.74 +4900 -2.72015 95.8481 +5000 -2.62246 81.3622 +5100 5.60006 8.32616e-05 +5200 10.2588 3.36199e-08 +5300 3.56945 0.00251022 +5400 9.93379 5.79953e-08 +5500 0.290821 0.613962 +5600 -3.01196 156.374 +5700 13.5169 1.42291e-10 +5800 -2.08395 32.9706 +5900 -4.16317 1078.45 +6000 -4.00418 826.003 +6100 -5.67613 13645 +6200 22.2576 6.10468e-17 +6300 17.6079 1.48902e-13 +6400 7.19513 5.73406e-06 +6500 41.274 8.56209e-31 +6600 7.56049 3.10672e-06 +6700 1.98557 0.035772 +6800 0.30797 0.596553 +6900 3.67435 0.00210521 +7000 354.606 4.73272e-259 +7100 189.405 1.05134e-138 +7200 113.184 3.52525e-83 +7300 10.2903 3.18917e-08 +7400 6.87246 9.85204e-06 +7500 4.06342 0.00109614 +7600 72.7127 1.07136e-53 +7700 26.0937 9.79803e-20 +7800 19.6845 4.57289e-15 +7900 16.5217 9.20938e-13 +8000 25.4397 2.93477e-19 +8100 28.7292 1.17832e-21 +8200 6.7585 1.19274e-05 +8300 35.26 2.05915e-26 +8400 -0.702016 3.24644 +8500 9.47218 1.25795e-07 +8600 6.56635 1.64633e-05 +8700 20.1769 2.00203e-15 +8800 1.53715 0.0758941 +8900 -1.34672 9.5733 +9000 -1.40137 10.4925 +9100 29.6322 2.59056e-22 +9200 -1.05304 5.84952 +9300 0.941254 0.206211 +9400 -4.60201 2251.61 +9500 2.34996 0.0194129 +9600 -5.3788 8286.43 +9700 -4.16891 1088.88 +9800 -1.90898 24.5845 +9900 41.8976 3.00788e-31 +10000 -0.469029 2.19624 +10100 -0.73079 3.40697 +10200 -4.95106 4043.63 +10300 -2.35226 51.7114 +10400 4.78667 0.000325826 +10500 -0.304438 1.6664 +10600 -2.62161 81.2463 +10700 8.94771 3.03203e-07 +10800 -2.1013 33.9439 +10900 -1.30191 8.88022 +11000 -3.03549 162.67 +11100 14.2115 4.43773e-11 +11200 9.4881 1.22481e-07 +11300 4.2198 0.000843221 +11400 0.551637 0.396407 +11500 0.384528 0.524659 +11600 6.29738 2.585e-05 +11700 3.8667 0.00152466 +11800 12.2031 1.28906e-09 +11900 10.2093 3.65354e-08 +12000 -0.240988 1.49815 +12100 -0.621507 2.83634 +12200 17.0653 3.69975e-13 +12300 7.31925 4.6563e-06 +12400 -4.35451 1486.58 +12500 22.2768 5.91146e-17 +12600 7.62282 2.79834e-06 +12700 6.56241 1.65725e-05 +12800 1.1508 0.145098 +12900 -4.73666 2822.18 +13000 76.5367 1.75486e-56 +13100 18.6154 2.74768e-14 +13200 14.8483 1.52486e-11 +13300 3.74895 0.0018576 +13400 13.6427 1.15213e-10 +13500 77.2922 4.94191e-57 +13600 -5.27459 6957.51 +13700 21.9407 1.03885e-16 +13800 42.5971 9.30393e-32 +13900 2.7122 0.0105732 +14000 4.59588 0.000448719 +14100 6.10011 3.59885e-05 +14200 38.4009 1.06065e-28 +14300 40.5945 2.67649e-30 +14400 13.2343 2.28575e-10 +14500 3.34418 0.00366282 +14600 15.5146 4.98742e-12 +14700 5.3136 0.000134625 +14800 130.51 8.42671e-96 +14900 25.4273 2.99669e-19 +15000 17.0707 3.66678e-13 +15100 32.9248 1.03461e-24 +15200 1.81106 0.0479369 +15300 -2.90117 129.854 +15400 33.7919 2.41622e-25 +15500 3.7559 0.00183607 +15600 12.0189 1.75561e-09 +15700 31.9473 5.33248e-24 +15800 44.4965 3.84625e-33 +15900 5.87932 5.21207e-05 +16000 -2.70293 93.1204 +16100 84.9602 1.282e-62 +16200 -2.74704 100.272 +16300 0.814533 0.25505 +16400 3.43387 0.00315123 +16500 1.57283 0.0714853 +16600 -2.92805 135.843 +16700 26.3358 6.52799e-20 +16800 -1.46756 11.7246 +16900 32.076 4.29711e-24 +17000 185.829 4.23403e-136 +17100 6.963 8.46381e-06 +17200 -2.33643 50.356 +17300 -4.95206 4050.36 +17400 -4.41548 1646.67 +17500 53.8453 5.95073e-40 +17600 76.1483 3.36675e-56 +17700 23.1409 1.38746e-17 +17800 78.1817 1.1114e-57 +17900 44.3662 4.78561e-33 +18000 -3.91009 705.403 +18100 20.8677 6.28318e-16 +18200 22.9297 1.97721e-17 +18300 -3.67541 475.86 +18400 10.5686 1.99962e-08 +18500 -2.79827 109.269 +18600 65.8554 1.06022e-48 +18700 6.39182 2.20628e-05 +18800 1.91747 0.0401007 +18900 154.179 4.81834e-113 +19000 5.77971 6.15994e-05 +19100 3.31887 0.00382172 +19200 21.017 4.89162e-16 +19300 1.69261 0.058474 +19400 10.8007 1.35479e-08 +19500 33.5748 3.47782e-25 +19600 51.8858 1.59238e-38 +19700 150.209 3.75923e-110 +19800 3.5829 0.00245423 +19900 66.8023 2.1655e-49 +20000 9.5886 1.03481e-07 +20100 319.612 1.47197e-233 +20200 34.4401 8.14575e-26 +20300 8.11662 1.22229e-06 +20400 -4.2005 1148.14 +20500 -6.12185 28818.4 +20600 2.87302 0.00807328 +20700 -1.39763 10.4268 +20800 0.471845 0.453178 +20900 -1.65235 15.9849 +21000 -6.29584 38585 +21100 -5.66535 13400.3 +21200 9.13772 2.20455e-07 +21300 -6.00319 23617.2 +21400 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6.41829e-61 +491200 39.2678 2.47746e-29 +491300 32.0992 4.13257e-24 +491400 17.5523 1.63464e-13 +491500 24.4797 1.4687e-18 +491600 10.6188 1.83804e-08 +491700 27.213 1.49879e-20 +491800 27.6196 7.5776e-21 +491900 3.43752 0.00313199 +492000 13.7589 9.48162e-11 +492100 12.2703 1.15161e-09 +492200 7.08332 6.917e-06 +492300 -1.35687 9.73778 +492400 3.53106 0.00267718 +492500 5.86664 5.32412e-05 +492600 -0.460032 2.16334 +492700 4.4228 0.000599879 +492800 31.2247 1.79173e-23 +492900 26.679 3.67096e-20 +493000 82.7227 5.46818e-61 +493100 17.558 1.61912e-13 +493200 0.345612 0.560051 +493300 11.0993 8.20922e-09 +493400 25.6681 2.0007e-19 +493500 9.02771 2.65129e-07 +493600 128.65 1.90789e-94 +493700 30.4164 6.952e-23 +493800 7.23976 5.32046e-06 +493900 26.5146 4.83639e-20 +494000 155.399 6.22419e-114 +494100 77.2543 5.26605e-57 +494200 82.6052 6.65986e-61 +494300 0.769295 0.275157 +494400 1.19873 0.133888 +494500 3.75915 0.00182607 +494600 22.0213 9.07494e-17 +494700 13.5013 1.4606e-10 +494800 149.417 1.4201e-109 +494900 13.8053 8.77172e-11 +495000 112.693 8.03878e-83 +495100 115.629 5.83831e-85 +495200 11.0823 8.44686e-09 +495300 -4.79673 3121.32 +495400 -1.96299 26.9159 +495500 24.217 2.28193e-18 +495600 -3.99506 813.456 +495700 1.44839 0.088079 +495800 24.7014 1.0125e-18 +495900 277.024 1.55839e-202 +496000 29.171 5.61552e-22 +496100 -0.582216 2.65543 +496200 13.3409 1.9116e-10 +496300 13.9485 6.89844e-11 +496400 34.9885 3.24662e-26 +496500 41.2391 9.07765e-31 +496600 13.2821 2.10947e-10 +496700 7.18686 5.81419e-06 +496800 -3.82441 610.969 +496900 15.6178 4.19418e-12 +497000 6.85848 1.00856e-05 +497100 1.43604 0.089922 +497200 -2.11263 34.5951 +497300 20.0461 2.49318e-15 +497400 -2.60981 79.6533 +497500 -5.47688 9768.23 +497600 -3.62725 438.928 +497700 -2.36929 53.2092 +497800 -2.32857 49.6968 +497900 3.3093 0.00388357 +498000 33.5344 3.7215e-25 +498100 -1.64807 15.8707 +498200 8.99317 2.80942e-07 +498300 4.4549 0.000568428 +498400 0.651903 0.335042 +498500 13.4908 1.48649e-10 +498600 6.80985 1.09429e-05 +498700 4.77602 0.000331699 +498800 3.34856 0.00363603 +498900 -3.2023 215.19 +499000 3.50732 0.00278596 +499100 4.84253 0.000296686 +499200 35.665 1.0438e-26 +499300 33.3382 5.1716e-25 +499400 -3.3223 263.176 +499500 26.159 8.78166e-20 +499600 3.15021 0.00507132 +499700 7.9271 1.67971e-06 +499800 -6.21241 33545.8 +499900 3.6851 0.00206758 +500000 0.0189777 0.968668 diff --git a/examples/USER/fep/CH4-CF4/bar01/in.bar01.lmp b/examples/USER/fep/CH4-CF4/bar01/in.bar01.lmp index 48c4e35b20..140ccf1ece 100644 --- a/examples/USER/fep/CH4-CF4/bar01/in.bar01.lmp +++ b/examples/USER/fep/CH4-CF4/bar01/in.bar01.lmp @@ -32,28 +32,24 @@ pair_coeff 4 4 lj/cut/coul/long 0.0000 1.0000 # Hw Hw pair_coeff 4 5 lj/cut/coul/long 0.0000 1.7792 # Hw Ow pair_coeff 5 5 lj/cut/coul/long 0.1554 3.1655 # Ow Ow -variable nsteps equal 500000 -variable nprint equal ${nsteps}/500 -variable ndump equal ${nsteps}/100 -# variable nrestart equal ${nsteps}/10 - variable temp equal 300.0 variable press equal 1.0 neighbor 2.0 bin -timestep 2.0 +timestep 1.0 velocity all create ${temp} 12345 -thermo_style multi -thermo ${nprint} +fix SHAKE all shake 0.0001 20 0 b 3 a 4 -fix fSHAKE all shake 0.0001 20 ${nprint} b 3 a 4 +fix NPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 500 -fix fNPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 500 +thermo_style custom step cpu etotal ke pe evdwl ecoul elong temp press vol density +thermo 1000 run 200000 + reset_timestep 0 variable dlambda equal 1.0 @@ -62,28 +58,19 @@ variable dqC equal 0.48*v_dlambda-0.24*(1.0-v_dlambda) variable dqH equal 0.06*(1.0-v_dlambda) variable dqF equal -0.12*v_dlambda -compute cFEP all fep ${temp} & +compute FEP all fep ${temp} & pair lj/cut/coul/long/soft lambda 2 4*5 v_minusdl & pair lj/cut/coul/long/soft lambda 3 4*5 v_dlambda & atom charge 1 v_dqC & atom charge 2 v_dqH & atom charge 3 v_dqF -fix fFEP all ave/time 1 1 100 c_cFEP[1] c_cFEP[2] file bar01.lmp +fix FEP all ave/time 1 1 100 c_FEP[1] c_FEP[2] file bar01.fep +dump TRAJ all custom 5000 dump.lammpstrj id mol type element xu yu zu +dump_modify TRAJ element C H F H O -# compute cRDF all rdf 100 1 1 -# fix fRDF all ave/time 20 100 ${nsteps} c_cRDF file rdf.lammps mode vector - -# compute cMSD all msd -# fix fMSD all ave/time 1 1 ${ndump} c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps - -dump dCONF all custom ${ndump} dump.lammpstrj id mol type element x y z ix iy iz -dump_modify dCONF element C H F H O - -# restart ${nrestart} restart.*.lmp - -run ${nsteps} +run 500000 # write_restart restart.*.lmp write_data data.*.lmp diff --git a/examples/USER/fep/CH4-CF4/bar01/log.lammps b/examples/USER/fep/CH4-CF4/bar01/log.lammps index 4752f5b653..b937db07a1 100644 --- a/examples/USER/fep/CH4-CF4/bar01/log.lammps +++ b/examples/USER/fep/CH4-CF4/bar01/log.lammps @@ -1,4 +1,6 @@ -LAMMPS (11 Nov 2013) +LAMMPS (24 Dec 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/lammps/src/comm.cpp:94) + using 1 OpenMP thread(s) per MPI task # created by fftool units real @@ -10,23 +12,34 @@ angle_style harmonic special_bonds lj/coul 0.0 0.0 0.5 read_data data.0.lmp - 1 = max bonds/atom - 28 = max angles/atom - orthogonal box = (-13.4438 -13.4438 -13.4438) to (13.4438 13.4438 13.4438) - 2 by 2 by 2 MPI processor grid +Reading data file ... + orthogonal box = (-13.443762 -13.443762 -13.443762) to (13.443762 13.443762 13.443762) + 2 by 2 by 3 MPI processor grid + reading atoms ... 1089 atoms + scanning bonds ... + 1 = max bonds/atom + scanning angles ... + 28 = max angles/atom + reading bonds ... 728 bonds + reading angles ... 388 angles - 8 = max # of 1-2 neighbors - 7 = max # of 1-3 neighbors - 7 = max # of 1-4 neighbors - 8 = max # of special neighbors +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0.5 + special bond factors coul: 0 0 0.5 + 8 = max # of 1-2 neighbors + 7 = max # of 1-3 neighbors + 7 = max # of 1-4 neighbors + 8 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_data CPU = 0.015 seconds # read_restart restart.*.lmp # reset_timestep 0 pair_style hybrid lj/cut/coul/long 10.0 10.0 lj/cut/coul/long/soft 1 0.5 10.0 10.0 10.0 pair_modify tail yes -kspace_style pppm 1.0e-4 +kspace_style pppm 1.0e-5 pair_coeff 1 1 none # C-CF C-CF pair_coeff 1 2 none # C-CF H-D @@ -44,13 +57,6 @@ pair_coeff 4 4 lj/cut/coul/long 0.0000 1.0000 # Hw Hw pair_coeff 4 5 lj/cut/coul/long 0.0000 1.7792 # Hw Ow pair_coeff 5 5 lj/cut/coul/long 0.1554 3.1655 # Ow Ow -variable nsteps equal 500000 -variable nprint equal ${nsteps}/500 -variable nprint equal 500000/500 -variable ndump equal ${nsteps}/100 -variable ndump equal 500000/100 -# variable nrestart equal ${nsteps}/10 - variable temp equal 300.0 variable press equal 1.0 @@ -61,1867 +67,350 @@ timestep 2.0 velocity all create ${temp} 12345 velocity all create 300 12345 -thermo_style multi -thermo ${nprint} +fix SHAKE all shake 0.0001 20 10000 b 3 a 4 + 0 = # of size 2 clusters + 0 = # of size 3 clusters + 0 = # of size 4 clusters + 360 = # of frozen angles + find clusters CPU = 0.001 seconds + +fix NPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 500 +fix NPT all npt temp 300 ${temp} 100 iso ${press} ${press} 500 +fix NPT all npt temp 300 300 100 iso ${press} ${press} 500 +fix NPT all npt temp 300 300 100 iso 1 ${press} 500 +fix NPT all npt temp 300 300 100 iso 1 1 500 + +thermo_style custom step cpu etotal ke pe evdwl ecoul elong temp press vol density thermo 1000 -fix fSHAKE all shake 0.0001 20 ${nprint} b 3 a 4 -fix fSHAKE all shake 0.0001 20 1000 b 3 a 4 - 0 = # of size 2 clusters - 0 = # of size 3 clusters - 0 = # of size 4 clusters - 360 = # of frozen angles - -fix fNPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 500 -fix fNPT all npt temp 300 ${temp} 100 iso ${press} ${press} 500 -fix fNPT all npt temp 300 300 100 iso ${press} ${press} 500 -fix fNPT all npt temp 300 300 100 iso 1 ${press} 500 -fix fNPT all npt temp 300 300 100 iso 1 1 500 - run 200000 PPPM initialization ... - G vector (1/distance) = 0.270213 - grid = 15 15 15 + using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339) + G vector (1/distance) = 0.30693001 + grid = 24 24 24 stencil order = 5 - estimated absolute RMS force accuracy = 0.0169104 - estimated relative force accuracy = 5.09251e-05 - using double precision FFTs - 3d grid and FFT values/proc = 2744 512 -SHAKE stats (type/ave/delta) on step 0 - 3 1 1.80042e-05 - 4 109.47 0.00132295 -Memory usage per processor = 9.96558 Mbytes ----------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- -TotEng = 794.3599 KinEng = 972.9364 Temp = 448.3516 -PotEng = -178.5765 E_bond = 0.0000 E_angle = 0.1880 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -201.7235 -E_coul = 19446.1190 E_long = -19423.1600 Press = 1320.4120 -Volume = 19438.0383 -SHAKE stats (type/ave/delta) on step 1000 - 3 0.99992 8.39761e-06 - 4 109.47 0.000690524 ----------------- Step 1000 ----- CPU = 2.4168 (sec) ---------------- -TotEng = -3173.4610 KinEng = 671.9705 Temp = 309.6596 -PotEng = -3845.4315 E_bond = 0.1341 E_angle = 0.4297 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.8097 -E_coul = 15096.0159 E_long = -19647.8208 Press = -306.0005 -Volume = 11532.0427 -SHAKE stats (type/ave/delta) on step 2000 - 3 1.00004 5.86753e-06 - 4 109.47 0.000507613 ----------------- Step 2000 ----- CPU = 5.0955 (sec) ---------------- -TotEng = -3383.4101 KinEng = 640.9076 Temp = 295.3451 -PotEng = -4024.3177 E_bond = 0.2997 E_angle = 0.5443 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 692.7141 -E_coul = 14930.0516 E_long = -19647.9274 Press = -1716.6583 -Volume = 11151.8732 -SHAKE stats (type/ave/delta) on step 3000 - 3 1.00004 4.2172e-06 - 4 109.47 0.000372413 ----------------- Step 3000 ----- CPU = 7.8085 (sec) ---------------- -TotEng = -3373.2327 KinEng = 618.1199 Temp = 284.8440 -PotEng = -3991.3526 E_bond = 0.3981 E_angle = 0.6602 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.7125 -E_coul = 14928.1913 E_long = -19650.3147 Press = -198.3928 -Volume = 10752.3327 -SHAKE stats (type/ave/delta) on step 4000 - 3 1 6.91034e-06 - 4 109.47 0.000560054 ----------------- Step 4000 ----- CPU = 10.5733 (sec) ---------------- -TotEng = -3314.5882 KinEng = 688.2950 Temp = 317.1823 -PotEng = -4002.8832 E_bond = 0.3510 E_angle = 0.5464 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.0465 -E_coul = 14881.3370 E_long = -19650.1641 Press = 284.1459 -Volume = 10935.2627 -SHAKE stats (type/ave/delta) on step 5000 - 3 1.00002 9.40274e-06 - 4 109.47 0.00115559 ----------------- Step 5000 ----- CPU = 13.3394 (sec) ---------------- -TotEng = -3310.0976 KinEng = 661.0995 Temp = 304.6500 -PotEng = -3971.1970 E_bond = 0.1894 E_angle = 1.0053 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 667.0390 -E_coul = 15010.5175 E_long = -19649.9482 Press = -1127.8596 -Volume = 10764.6954 -SHAKE stats (type/ave/delta) on step 6000 - 3 0.999887 7.3016e-06 - 4 109.47 0.000761811 ----------------- Step 6000 ----- CPU = 16.0613 (sec) ---------------- -TotEng = -3312.9643 KinEng = 647.4924 Temp = 298.3795 -PotEng = -3960.4567 E_bond = 0.4837 E_angle = 1.5029 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.4571 -E_coul = 14967.1006 E_long = -19651.0009 Press = -164.4202 -Volume = 10974.1502 -SHAKE stats (type/ave/delta) on step 7000 - 3 1.00002 1.06079e-05 - 4 109.47 0.000928222 ----------------- Step 7000 ----- CPU = 18.8314 (sec) ---------------- -TotEng = -3371.3044 KinEng = 653.6852 Temp = 301.2333 -PotEng = -4024.9896 E_bond = 0.9485 E_angle = 0.6075 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.5871 -E_coul = 14839.5343 E_long = -19648.6670 Press = 408.8103 -Volume = 10854.1202 -SHAKE stats (type/ave/delta) on step 8000 - 3 1.00002 3.83259e-06 - 4 109.47 0.000359604 ----------------- Step 8000 ----- CPU = 21.6238 (sec) ---------------- -TotEng = -3379.1628 KinEng = 655.7737 Temp = 302.1957 -PotEng = -4034.9366 E_bond = 0.3241 E_angle = 0.9763 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.4555 -E_coul = 14874.3560 E_long = -19650.0486 Press = -273.9466 -Volume = 10682.3825 -SHAKE stats (type/ave/delta) on step 9000 - 3 1.00003 6.28969e-06 - 4 109.47 0.000500906 ----------------- Step 9000 ----- CPU = 24.4408 (sec) ---------------- -TotEng = -3370.2033 KinEng = 659.5221 Temp = 303.9231 -PotEng = -4029.7254 E_bond = 0.9146 E_angle = 0.8382 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.8931 -E_coul = 14833.9288 E_long = -19647.3001 Press = 153.6914 -Volume = 10968.1971 -SHAKE stats (type/ave/delta) on step 10000 - 3 1.00009 6.67383e-06 - 4 109.47 0.000465216 ----------------- Step 10000 ----- CPU = 27.2003 (sec) ---------------- -TotEng = -3367.2729 KinEng = 663.1267 Temp = 305.5842 -PotEng = -4030.3997 E_bond = 0.8680 E_angle = 0.7494 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.6937 -E_coul = 14897.7184 E_long = -19652.4292 Press = -684.6370 -Volume = 10829.3019 -SHAKE stats (type/ave/delta) on step 11000 - 3 1.00014 5.97169e-06 - 4 109.47 0.00057949 ----------------- Step 11000 ----- CPU = 30.0357 (sec) ---------------- -TotEng = -3346.8358 KinEng = 639.4945 Temp = 294.6939 -PotEng = -3986.3303 E_bond = 0.5421 E_angle = 1.6896 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.8715 -E_coul = 14920.6744 E_long = -19650.1078 Press = 215.5195 -Volume = 10715.2716 -SHAKE stats (type/ave/delta) on step 12000 - 3 0.99998 5.81321e-06 - 4 109.47 0.000447755 ----------------- Step 12000 ----- CPU = 32.8830 (sec) ---------------- -TotEng = -3367.4938 KinEng = 662.4792 Temp = 305.2858 -PotEng = -4029.9731 E_bond = 0.2354 E_angle = 2.2818 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.2973 -E_coul = 14850.8719 E_long = -19648.6595 Press = 84.3965 -Volume = 10780.2885 -SHAKE stats (type/ave/delta) on step 13000 - 3 0.99994 7.67732e-06 - 4 109.47 0.000693151 ----------------- Step 13000 ----- CPU = 35.7128 (sec) ---------------- -TotEng = -3378.7454 KinEng = 647.4192 Temp = 298.3458 -PotEng = -4026.1647 E_bond = 0.4236 E_angle = 1.3929 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.6188 -E_coul = 14849.4088 E_long = -19650.0088 Press = -199.5021 -Volume = 11074.4701 -SHAKE stats (type/ave/delta) on step 14000 - 3 1.00009 4.09448e-06 - 4 109.47 0.000392145 ----------------- Step 14000 ----- CPU = 38.4863 (sec) ---------------- -TotEng = -3325.9679 KinEng = 670.1345 Temp = 308.8135 -PotEng = -3996.1023 E_bond = 0.1410 E_angle = 0.8862 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 676.4532 -E_coul = 14976.8383 E_long = -19650.4210 Press = -1721.9002 -Volume = 11112.7476 -SHAKE stats (type/ave/delta) on step 15000 - 3 0.99993 3.38071e-06 - 4 109.47 0.000368627 ----------------- Step 15000 ----- CPU = 41.2530 (sec) ---------------- -TotEng = -3347.3564 KinEng = 644.0366 Temp = 296.7870 -PotEng = -3991.3930 E_bond = 0.1660 E_angle = 2.2324 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.3886 -E_coul = 14916.6863 E_long = -19647.8663 Press = -166.5033 -Volume = 10803.1706 -SHAKE stats (type/ave/delta) on step 16000 - 3 0.999949 8.03825e-06 - 4 109.47 0.000910732 ----------------- Step 16000 ----- CPU = 43.9875 (sec) ---------------- -TotEng = -3384.4808 KinEng = 640.3449 Temp = 295.0858 -PotEng = -4024.8257 E_bond = 0.5841 E_angle = 1.8837 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.2073 -E_coul = 14847.8471 E_long = -19649.3479 Press = 311.7078 -Volume = 10871.4451 -SHAKE stats (type/ave/delta) on step 17000 - 3 0.999811 3.57189e-06 - 4 109.47 0.000384467 ----------------- Step 17000 ----- CPU = 46.7149 (sec) ---------------- -TotEng = -3385.6088 KinEng = 660.3065 Temp = 304.2845 -PotEng = -4045.9153 E_bond = 0.6913 E_angle = 1.3177 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.9917 -E_coul = 14828.4658 E_long = -19652.3818 Press = -280.3319 -Volume = 11108.7517 -SHAKE stats (type/ave/delta) on step 18000 - 3 0.999963 4.79985e-06 - 4 109.47 0.000415286 ----------------- Step 18000 ----- CPU = 49.4727 (sec) ---------------- -TotEng = -3367.8361 KinEng = 636.9236 Temp = 293.5092 -PotEng = -4004.7596 E_bond = 0.3748 E_angle = 2.5246 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.2079 -E_coul = 14855.9718 E_long = -19648.8388 Press = 652.1486 -Volume = 10704.1233 -SHAKE stats (type/ave/delta) on step 19000 - 3 1.00016 1.35601e-05 - 4 109.47 0.000919537 ----------------- Step 19000 ----- CPU = 52.2667 (sec) ---------------- -TotEng = -3344.3781 KinEng = 700.1136 Temp = 322.6286 -PotEng = -4044.4918 E_bond = 0.4489 E_angle = 1.1290 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.6782 -E_coul = 14804.9382 E_long = -19650.6860 Press = 1180.9807 -Volume = 10579.1349 -SHAKE stats (type/ave/delta) on step 20000 - 3 0.999949 3.67546e-06 - 4 109.47 0.000370007 ----------------- Step 20000 ----- CPU = 55.0577 (sec) ---------------- -TotEng = -3403.7356 KinEng = 641.5924 Temp = 295.6607 -PotEng = -4045.3281 E_bond = 0.8364 E_angle = 2.3529 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.5902 -E_coul = 14815.7992 E_long = -19647.9068 Press = 399.2747 -Volume = 10664.7277 -SHAKE stats (type/ave/delta) on step 21000 - 3 1.00004 1.55599e-05 - 4 109.47 0.00163708 ----------------- Step 21000 ----- CPU = 57.8260 (sec) ---------------- -TotEng = -3383.7667 KinEng = 679.0848 Temp = 312.9380 -PotEng = -4062.8515 E_bond = 1.2191 E_angle = 1.1038 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.7192 -E_coul = 14789.6859 E_long = -19649.5796 Press = 493.7127 -Volume = 10905.0488 -SHAKE stats (type/ave/delta) on step 22000 - 3 0.999991 5.06802e-06 - 4 109.47 0.000477234 ----------------- Step 22000 ----- CPU = 60.7001 (sec) ---------------- -TotEng = -3369.1960 KinEng = 640.1332 Temp = 294.9882 -PotEng = -4009.3293 E_bond = 1.2372 E_angle = 2.9675 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.8635 -E_coul = 14864.7386 E_long = -19651.1360 Press = 432.7832 -Volume = 10801.8593 -SHAKE stats (type/ave/delta) on step 23000 - 3 0.999892 3.56016e-06 - 4 109.47 0.000372063 ----------------- Step 23000 ----- CPU = 63.4824 (sec) ---------------- -TotEng = -3328.0471 KinEng = 663.2047 Temp = 305.6201 -PotEng = -3991.2518 E_bond = 0.9703 E_angle = 2.6020 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.9611 -E_coul = 14889.9201 E_long = -19648.7054 Press = 402.7994 -Volume = 10936.4721 -SHAKE stats (type/ave/delta) on step 24000 - 3 0.999875 9.93111e-06 - 4 109.47 0.000756403 ----------------- Step 24000 ----- CPU = 66.1934 (sec) ---------------- -TotEng = -3404.6500 KinEng = 610.9833 Temp = 281.5553 -PotEng = -4015.6333 E_bond = 1.2991 E_angle = 2.2083 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.7884 -E_coul = 14859.9229 E_long = -19648.8520 Press = -149.6261 -Volume = 10998.4432 -SHAKE stats (type/ave/delta) on step 25000 - 3 0.999978 7.85233e-06 - 4 109.47 0.000599151 ----------------- Step 25000 ----- CPU = 68.9597 (sec) ---------------- -TotEng = -3401.2798 KinEng = 650.1059 Temp = 299.5839 -PotEng = -4051.3857 E_bond = 0.6169 E_angle = 1.9154 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.5706 -E_coul = 14831.3633 E_long = -19646.8519 Press = -201.5235 -Volume = 10944.0340 -SHAKE stats (type/ave/delta) on step 26000 - 3 0.999947 4.058e-06 - 4 109.47 0.000358875 ----------------- Step 26000 ----- CPU = 71.6483 (sec) ---------------- -TotEng = -3346.1212 KinEng = 646.7948 Temp = 298.0580 -PotEng = -3992.9159 E_bond = 0.7782 E_angle = 1.9610 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.8481 -E_coul = 14946.7729 E_long = -19649.2762 Press = -1149.5862 -Volume = 11104.8054 -SHAKE stats (type/ave/delta) on step 27000 - 3 1.00002 5.4874e-06 - 4 109.47 0.000445182 ----------------- Step 27000 ----- CPU = 74.3133 (sec) ---------------- -TotEng = -3360.3144 KinEng = 682.5656 Temp = 314.5421 -PotEng = -4042.8800 E_bond = 1.0094 E_angle = 2.3488 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.4086 -E_coul = 14833.6536 E_long = -19650.3004 Press = -360.4000 -Volume = 11149.5056 -SHAKE stats (type/ave/delta) on step 28000 - 3 1.00002 4.19584e-06 - 4 109.47 0.000399011 ----------------- Step 28000 ----- CPU = 77.0043 (sec) ---------------- -TotEng = -3343.0219 KinEng = 629.9224 Temp = 290.2829 -PotEng = -3972.9443 E_bond = 1.0915 E_angle = 3.1758 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.2637 -E_coul = 14917.6381 E_long = -19648.1134 Press = 257.1357 -Volume = 10881.2305 -SHAKE stats (type/ave/delta) on step 29000 - 3 1.00007 6.75139e-06 - 4 109.47 0.000831988 ----------------- Step 29000 ----- CPU = 79.6720 (sec) ---------------- -TotEng = -3389.2242 KinEng = 632.8318 Temp = 291.6235 -PotEng = -4022.0560 E_bond = 1.8125 E_angle = 3.1409 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.2595 -E_coul = 14851.7747 E_long = -19649.0436 Press = 244.0048 -Volume = 10829.9822 -SHAKE stats (type/ave/delta) on step 30000 - 3 0.999955 1.08607e-05 - 4 109.47 0.000948592 ----------------- Step 30000 ----- CPU = 82.3543 (sec) ---------------- -TotEng = -3328.6399 KinEng = 665.9400 Temp = 306.8806 -PotEng = -3994.5799 E_bond = 1.2565 E_angle = 3.1171 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.1385 -E_coul = 14922.2145 E_long = -19649.3065 Press = -400.7144 -Volume = 10935.9126 -SHAKE stats (type/ave/delta) on step 31000 - 3 1.00007 3.98945e-06 - 4 109.47 0.000346927 ----------------- Step 31000 ----- CPU = 85.0522 (sec) ---------------- -TotEng = -3457.2720 KinEng = 606.3702 Temp = 279.4294 -PotEng = -4063.6422 E_bond = 1.7237 E_angle = 1.9359 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.9102 -E_coul = 14810.6225 E_long = -19651.8345 Press = -530.3692 -Volume = 10968.0595 -SHAKE stats (type/ave/delta) on step 32000 - 3 0.999891 1.03401e-05 - 4 109.47 0.000910353 ----------------- Step 32000 ----- CPU = 87.7271 (sec) ---------------- -TotEng = -3372.7012 KinEng = 638.9879 Temp = 294.4604 -PotEng = -4011.6891 E_bond = 1.2119 E_angle = 2.3380 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.5781 -E_coul = 14885.1272 E_long = -19647.9442 Press = 44.7476 -Volume = 10784.9924 -SHAKE stats (type/ave/delta) on step 33000 - 3 0.999949 4.01676e-06 - 4 109.47 0.000430043 ----------------- Step 33000 ----- CPU = 90.5422 (sec) ---------------- -TotEng = -3380.9680 KinEng = 636.2593 Temp = 293.2030 -PotEng = -4017.2273 E_bond = 0.3389 E_angle = 2.9324 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.6887 -E_coul = 14867.4551 E_long = -19649.6425 Press = -18.3932 -Volume = 10983.9409 -SHAKE stats (type/ave/delta) on step 34000 - 3 1.00009 5.03196e-06 - 4 109.47 0.000430814 ----------------- Step 34000 ----- CPU = 93.3792 (sec) ---------------- -TotEng = -3325.0458 KinEng = 646.7386 Temp = 298.0322 -PotEng = -3971.7844 E_bond = 0.6454 E_angle = 3.2591 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.6284 -E_coul = 14976.3446 E_long = -19649.6619 Press = -811.2501 -Volume = 10774.1621 -SHAKE stats (type/ave/delta) on step 35000 - 3 0.99997 9.18233e-06 - 4 109.47 0.000953649 ----------------- Step 35000 ----- CPU = 96.1776 (sec) ---------------- -TotEng = -3352.0274 KinEng = 654.6466 Temp = 301.6764 -PotEng = -4006.6740 E_bond = 2.3241 E_angle = 1.4591 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.4347 -E_coul = 14887.9727 E_long = -19650.8646 Press = 396.3767 -Volume = 10711.5670 -SHAKE stats (type/ave/delta) on step 36000 - 3 0.999942 5.37537e-06 - 4 109.47 0.000548448 ----------------- Step 36000 ----- CPU = 98.9900 (sec) ---------------- -TotEng = -3399.6184 KinEng = 635.2486 Temp = 292.7373 -PotEng = -4034.8670 E_bond = 1.6551 E_angle = 2.4635 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.7423 -E_coul = 14834.3543 E_long = -19649.0823 Press = 495.6994 -Volume = 10550.8222 -SHAKE stats (type/ave/delta) on step 37000 - 3 0.999948 9.08136e-06 - 4 109.47 0.000838074 ----------------- Step 37000 ----- CPU = 101.7280 (sec) ---------------- -TotEng = -3362.2709 KinEng = 649.1326 Temp = 299.1353 -PotEng = -4011.4035 E_bond = 0.5302 E_angle = 2.3864 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.2142 -E_coul = 14877.8217 E_long = -19649.3560 Press = -96.9902 -Volume = 11012.8557 -SHAKE stats (type/ave/delta) on step 38000 - 3 1.00001 1.76636e-05 - 4 109.47 0.0012825 ----------------- Step 38000 ----- CPU = 104.4576 (sec) ---------------- -TotEng = -3341.3536 KinEng = 660.3653 Temp = 304.3116 -PotEng = -4001.7189 E_bond = 0.4282 E_angle = 1.6435 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.1118 -E_coul = 14877.8591 E_long = -19647.7615 Press = -67.1179 -Volume = 10863.6938 -SHAKE stats (type/ave/delta) on step 39000 - 3 1.00002 3.93493e-06 - 4 109.47 0.000395962 ----------------- Step 39000 ----- CPU = 107.2260 (sec) ---------------- -TotEng = -3378.4892 KinEng = 655.4168 Temp = 302.0313 -PotEng = -4033.9060 E_bond = 0.6898 E_angle = 1.6754 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.6857 -E_coul = 14921.1039 E_long = -19651.0609 Press = -1389.7187 -Volume = 10836.4474 -SHAKE stats (type/ave/delta) on step 40000 - 3 0.999944 1.12205e-05 - 4 109.47 0.000766062 ----------------- Step 40000 ----- CPU = 109.9824 (sec) ---------------- -TotEng = -3363.0972 KinEng = 629.1753 Temp = 289.9386 -PotEng = -3992.2725 E_bond = 0.8955 E_angle = 2.6122 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.3932 -E_coul = 14950.6016 E_long = -19649.7750 Press = -1005.1010 -Volume = 10972.3492 -SHAKE stats (type/ave/delta) on step 41000 - 3 1.00007 4.17357e-06 - 4 109.47 0.000389426 ----------------- Step 41000 ----- CPU = 112.7292 (sec) ---------------- -TotEng = -3314.9782 KinEng = 649.9645 Temp = 299.5187 -PotEng = -3964.9426 E_bond = 1.1671 E_angle = 1.3853 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.3636 -E_coul = 14923.5347 E_long = -19651.3934 Press = -55.6925 -Volume = 11363.9498 -SHAKE stats (type/ave/delta) on step 42000 - 3 1.00008 6.19551e-06 - 4 109.47 0.000676985 ----------------- Step 42000 ----- CPU = 115.4394 (sec) ---------------- -TotEng = -3321.3781 KinEng = 695.5401 Temp = 320.5210 -PotEng = -4016.9182 E_bond = 0.4987 E_angle = 1.1118 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.8696 -E_coul = 14870.4010 E_long = -19648.7993 Press = -43.5313 -Volume = 10976.0618 -SHAKE stats (type/ave/delta) on step 43000 - 3 1.00004 6.46558e-06 - 4 109.47 0.000638551 ----------------- Step 43000 ----- CPU = 118.1796 (sec) ---------------- -TotEng = -3366.6496 KinEng = 619.1090 Temp = 285.2998 -PotEng = -3985.7586 E_bond = 0.4857 E_angle = 2.1756 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.6704 -E_coul = 14962.4339 E_long = -19651.5242 Press = -819.9458 -Volume = 10843.9142 -SHAKE stats (type/ave/delta) on step 44000 - 3 1.00001 4.07317e-06 - 4 109.47 0.00038668 ----------------- Step 44000 ----- CPU = 121.1850 (sec) ---------------- -TotEng = -3302.0413 KinEng = 634.0113 Temp = 292.1671 -PotEng = -3936.0526 E_bond = 1.6622 E_angle = 1.6069 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.8946 -E_coul = 14977.2853 E_long = -19646.5016 Press = 293.4498 -Volume = 10896.8323 -SHAKE stats (type/ave/delta) on step 45000 - 3 0.999961 8.08727e-06 - 4 109.47 0.0006673 ----------------- Step 45000 ----- CPU = 124.0923 (sec) ---------------- -TotEng = -3277.7954 KinEng = 698.6080 Temp = 321.9348 -PotEng = -3976.4034 E_bond = 1.5372 E_angle = 3.6368 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.4451 -E_coul = 14881.2894 E_long = -19650.3119 Press = 1071.8354 -Volume = 10805.7229 -SHAKE stats (type/ave/delta) on step 46000 - 3 0.999857 4.50142e-06 - 4 109.47 0.00039853 ----------------- Step 46000 ----- CPU = 126.9986 (sec) ---------------- -TotEng = -3359.0996 KinEng = 647.0639 Temp = 298.1820 -PotEng = -4006.1634 E_bond = 0.2772 E_angle = 3.1468 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.4289 -E_coul = 14881.9000 E_long = -19651.9163 Press = 619.4437 -Volume = 10558.6068 -SHAKE stats (type/ave/delta) on step 47000 - 3 0.999963 9.66719e-06 - 4 109.47 0.000757561 ----------------- Step 47000 ----- CPU = 129.8873 (sec) ---------------- -TotEng = -3356.1999 KinEng = 673.7485 Temp = 310.4789 -PotEng = -4029.9484 E_bond = 0.8089 E_angle = 2.6166 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.3485 -E_coul = 14867.9580 E_long = -19649.6804 Press = -139.4333 -Volume = 10855.1310 -SHAKE stats (type/ave/delta) on step 48000 - 3 1.00004 7.60562e-06 - 4 109.47 0.000977303 ----------------- Step 48000 ----- CPU = 132.7770 (sec) ---------------- -TotEng = -3396.2579 KinEng = 641.2077 Temp = 295.4834 -PotEng = -4037.4657 E_bond = 1.5940 E_angle = 2.2474 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.8342 -E_coul = 14825.3177 E_long = -19649.4589 Press = 553.2234 -Volume = 10775.0991 -SHAKE stats (type/ave/delta) on step 49000 - 3 1.0001 4.62883e-06 - 4 109.47 0.000404548 ----------------- Step 49000 ----- CPU = 135.6261 (sec) ---------------- -TotEng = -3319.9440 KinEng = 676.0356 Temp = 311.5329 -PotEng = -3995.9796 E_bond = 1.0519 E_angle = 0.6918 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.7768 -E_coul = 14894.8110 E_long = -19650.3110 Press = 387.9636 -Volume = 10921.0360 -SHAKE stats (type/ave/delta) on step 50000 - 3 1.00001 6.17783e-06 - 4 109.47 0.000586344 ----------------- Step 50000 ----- CPU = 138.4711 (sec) ---------------- -TotEng = -3435.9184 KinEng = 633.9353 Temp = 292.1321 -PotEng = -4069.8537 E_bond = 1.8374 E_angle = 1.7123 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.5216 -E_coul = 14813.0859 E_long = -19648.0109 Press = -579.3180 -Volume = 10764.6909 -SHAKE stats (type/ave/delta) on step 51000 - 3 0.999977 7.92438e-06 - 4 109.47 0.000808251 ----------------- Step 51000 ----- CPU = 141.3574 (sec) ---------------- -TotEng = -3413.8915 KinEng = 645.5097 Temp = 297.4658 -PotEng = -4059.4013 E_bond = 2.6563 E_angle = 2.0352 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 835.8212 -E_coul = 14750.5410 E_long = -19650.4550 Press = 1309.7353 -Volume = 10760.7834 -SHAKE stats (type/ave/delta) on step 52000 - 3 0.999867 6.05803e-06 - 4 109.47 0.000486437 ----------------- Step 52000 ----- CPU = 144.1738 (sec) ---------------- -TotEng = -3334.4596 KinEng = 679.3648 Temp = 313.0671 -PotEng = -4013.8244 E_bond = 1.2393 E_angle = 1.3960 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.7579 -E_coul = 14879.7899 E_long = -19648.0074 Press = -501.4375 -Volume = 11040.2653 -SHAKE stats (type/ave/delta) on step 53000 - 3 0.99996 1.70716e-05 - 4 109.47 0.00092046 ----------------- Step 53000 ----- CPU = 147.0643 (sec) ---------------- -TotEng = -3429.5493 KinEng = 631.5624 Temp = 291.0386 -PotEng = -4061.1117 E_bond = 0.8827 E_angle = 1.2080 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.9728 -E_coul = 14791.9882 E_long = -19647.1634 Press = 321.4322 -Volume = 10804.3359 -SHAKE stats (type/ave/delta) on step 54000 - 3 1 4.07593e-06 - 4 109.47 0.000355243 ----------------- Step 54000 ----- CPU = 149.9829 (sec) ---------------- -TotEng = -3386.6484 KinEng = 670.2097 Temp = 308.8482 -PotEng = -4056.8581 E_bond = 0.8174 E_angle = 1.7388 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.5717 -E_coul = 14834.4759 E_long = -19651.4618 Press = -297.6565 -Volume = 10841.4686 -SHAKE stats (type/ave/delta) on step 55000 - 3 1.00003 8.42934e-06 - 4 109.47 0.000946109 ----------------- Step 55000 ----- CPU = 152.8374 (sec) ---------------- -TotEng = -3403.7826 KinEng = 644.9823 Temp = 297.2228 -PotEng = -4048.7649 E_bond = 2.2307 E_angle = 1.1697 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.7216 -E_coul = 14850.3193 E_long = -19651.2062 Press = -888.8877 -Volume = 10990.1601 -SHAKE stats (type/ave/delta) on step 56000 - 3 1.00006 7.79082e-06 - 4 109.47 0.000707397 ----------------- Step 56000 ----- CPU = 155.5640 (sec) ---------------- -TotEng = -3359.9297 KinEng = 640.9337 Temp = 295.3571 -PotEng = -4000.8634 E_bond = 1.7344 E_angle = 1.1039 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.4523 -E_coul = 14910.7684 E_long = -19649.9225 Press = -151.1419 -Volume = 10752.3379 -SHAKE stats (type/ave/delta) on step 57000 - 3 0.999999 4.62584e-06 - 4 109.47 0.000521351 ----------------- Step 57000 ----- CPU = 158.2547 (sec) ---------------- -TotEng = -3349.9479 KinEng = 662.2341 Temp = 305.1728 -PotEng = -4012.1820 E_bond = 0.6810 E_angle = 1.3930 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.6681 -E_coul = 14890.3943 E_long = -19651.3184 Press = 171.5785 -Volume = 10654.6972 -SHAKE stats (type/ave/delta) on step 58000 - 3 1.00001 4.00894e-06 - 4 109.47 0.000372555 ----------------- Step 58000 ----- CPU = 160.9758 (sec) ---------------- -TotEng = -3369.3870 KinEng = 659.3551 Temp = 303.8461 -PotEng = -4028.7421 E_bond = 0.8622 E_angle = 3.0042 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.6605 -E_coul = 14856.8401 E_long = -19649.1091 Press = 130.7458 -Volume = 10815.2697 -SHAKE stats (type/ave/delta) on step 59000 - 3 1.00002 7.23853e-06 - 4 109.47 0.000604372 ----------------- Step 59000 ----- CPU = 163.7205 (sec) ---------------- -TotEng = -3404.4082 KinEng = 651.0588 Temp = 300.0230 -PotEng = -4055.4670 E_bond = 1.3665 E_angle = 1.1830 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.1164 -E_coul = 14813.6376 E_long = -19651.7706 Press = 127.5496 -Volume = 10903.8337 -SHAKE stats (type/ave/delta) on step 60000 - 3 0.999888 4.19915e-06 - 4 109.47 0.000436824 ----------------- Step 60000 ----- CPU = 166.4542 (sec) ---------------- -TotEng = -3382.7876 KinEng = 654.1730 Temp = 301.4581 -PotEng = -4036.9606 E_bond = 0.7051 E_angle = 1.7830 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.9978 -E_coul = 14836.6317 E_long = -19650.0782 Press = 292.1945 -Volume = 10806.5576 -SHAKE stats (type/ave/delta) on step 61000 - 3 0.999982 1.07484e-05 - 4 109.47 0.000854094 ----------------- Step 61000 ----- CPU = 169.2088 (sec) ---------------- -TotEng = -3381.2498 KinEng = 659.6010 Temp = 303.9594 -PotEng = -4040.8508 E_bond = 1.6513 E_angle = 2.0573 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.5623 -E_coul = 14809.6704 E_long = -19645.7921 Press = 377.0800 -Volume = 10930.4487 -SHAKE stats (type/ave/delta) on step 62000 - 3 1.00007 4.30047e-06 - 4 109.47 0.00036361 ----------------- Step 62000 ----- CPU = 171.9894 (sec) ---------------- -TotEng = -3320.1601 KinEng = 632.6943 Temp = 291.5602 -PotEng = -3952.8544 E_bond = 2.0962 E_angle = 2.1903 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.5979 -E_coul = 14962.2498 E_long = -19643.9885 Press = -369.0402 -Volume = 11103.6941 -SHAKE stats (type/ave/delta) on step 63000 - 3 0.999918 9.83593e-06 - 4 109.47 0.000932602 ----------------- Step 63000 ----- CPU = 174.7336 (sec) ---------------- -TotEng = -3337.4269 KinEng = 650.4637 Temp = 299.7488 -PotEng = -3987.8907 E_bond = 1.2610 E_angle = 2.6496 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 820.1966 -E_coul = 14837.1748 E_long = -19649.1727 Press = 1658.5461 -Volume = 10722.6517 -SHAKE stats (type/ave/delta) on step 64000 - 3 0.99999 7.74085e-06 - 4 109.47 0.000768463 ----------------- Step 64000 ----- CPU = 177.5173 (sec) ---------------- -TotEng = -3358.6724 KinEng = 705.1228 Temp = 324.9369 -PotEng = -4063.7952 E_bond = 1.3879 E_angle = 2.8676 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.9038 -E_coul = 14809.0216 E_long = -19648.9761 Press = 406.7476 -Volume = 10616.5291 -SHAKE stats (type/ave/delta) on step 65000 - 3 0.999948 6.89366e-06 - 4 109.47 0.000789255 ----------------- Step 65000 ----- CPU = 180.2964 (sec) ---------------- -TotEng = -3391.0488 KinEng = 627.7760 Temp = 289.2937 -PotEng = -4018.8248 E_bond = 1.3366 E_angle = 2.9929 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.0671 -E_coul = 14898.1784 E_long = -19651.3998 Press = -258.0552 -Volume = 10850.6808 -SHAKE stats (type/ave/delta) on step 66000 - 3 0.999956 6.3685e-06 - 4 109.47 0.000606102 ----------------- Step 66000 ----- CPU = 183.0500 (sec) ---------------- -TotEng = -3383.0999 KinEng = 679.8995 Temp = 313.3135 -PotEng = -4062.9994 E_bond = 0.3633 E_angle = 2.6342 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.0725 -E_coul = 14846.7785 E_long = -19647.8479 Press = -1005.8343 -Volume = 10972.3527 -SHAKE stats (type/ave/delta) on step 67000 - 3 1.00017 6.57787e-06 - 4 109.47 0.000613258 ----------------- Step 67000 ----- CPU = 185.8954 (sec) ---------------- -TotEng = -3353.8947 KinEng = 658.2153 Temp = 303.3209 -PotEng = -4012.1100 E_bond = 2.6712 E_angle = 3.1294 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.7957 -E_coul = 14833.1073 E_long = -19647.8137 Press = 545.8774 -Volume = 10989.0101 -SHAKE stats (type/ave/delta) on step 68000 - 3 1.00001 4.514e-06 - 4 109.47 0.000359488 ----------------- Step 68000 ----- CPU = 188.6798 (sec) ---------------- -TotEng = -3350.8984 KinEng = 639.4627 Temp = 294.6793 -PotEng = -3990.3612 E_bond = 2.8544 E_angle = 1.7903 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.8208 -E_coul = 14901.2511 E_long = -19648.0777 Press = -83.8077 -Volume = 10893.5459 -SHAKE stats (type/ave/delta) on step 69000 - 3 1.00002 1.12917e-05 - 4 109.47 0.000705476 ----------------- Step 69000 ----- CPU = 191.4314 (sec) ---------------- -TotEng = -3246.2647 KinEng = 702.6268 Temp = 323.7867 -PotEng = -3948.8915 E_bond = 1.6825 E_angle = 4.0544 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.3689 -E_coul = 14963.7093 E_long = -19648.7066 Press = -400.8890 -Volume = 11083.5460 -SHAKE stats (type/ave/delta) on step 70000 - 3 1.00003 9.35205e-06 - 4 109.47 0.000707895 ----------------- Step 70000 ----- CPU = 194.1885 (sec) ---------------- -TotEng = -3386.7428 KinEng = 631.9511 Temp = 291.2177 -PotEng = -4018.6938 E_bond = 1.5313 E_angle = 1.0243 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 672.9092 -E_coul = 14957.9149 E_long = -19652.0736 Press = -1789.2683 -Volume = 10902.9677 -SHAKE stats (type/ave/delta) on step 71000 - 3 0.999971 5.55138e-06 - 4 109.47 0.000561395 ----------------- Step 71000 ----- CPU = 196.9283 (sec) ---------------- -TotEng = -3336.4513 KinEng = 632.9846 Temp = 291.6940 -PotEng = -3969.4359 E_bond = 3.2303 E_angle = 2.3894 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.7047 -E_coul = 14936.6202 E_long = -19648.3805 Press = -156.3203 -Volume = 10973.3467 -SHAKE stats (type/ave/delta) on step 72000 - 3 0.9999 3.7283e-06 - 4 109.47 0.000368366 ----------------- Step 72000 ----- CPU = 199.5996 (sec) ---------------- -TotEng = -3296.3727 KinEng = 667.4197 Temp = 307.5625 -PotEng = -3963.7924 E_bond = 1.9499 E_angle = 3.0013 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.0168 -E_coul = 14924.1918 E_long = -19649.9521 Press = 430.9302 -Volume = 10842.6963 -SHAKE stats (type/ave/delta) on step 73000 - 3 1.00004 5.9219e-06 - 4 109.47 0.000518428 ----------------- Step 73000 ----- CPU = 202.3277 (sec) ---------------- -TotEng = -3337.1473 KinEng = 641.4126 Temp = 295.5778 -PotEng = -3978.5599 E_bond = 1.5541 E_angle = 3.1952 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.9325 -E_coul = 14897.6700 E_long = -19646.9117 Press = 444.6736 -Volume = 10777.6221 -SHAKE stats (type/ave/delta) on step 74000 - 3 0.999985 3.82509e-06 - 4 109.47 0.000370819 ----------------- Step 74000 ----- CPU = 205.0699 (sec) ---------------- -TotEng = -3309.3549 KinEng = 648.8001 Temp = 298.9821 -PotEng = -3958.1550 E_bond = 4.7925 E_angle = 1.3190 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.6233 -E_coul = 14954.6990 E_long = -19649.5888 Press = -139.4960 -Volume = 10853.9607 -SHAKE stats (type/ave/delta) on step 75000 - 3 0.999992 6.67303e-06 - 4 109.47 0.000506785 ----------------- Step 75000 ----- CPU = 207.8355 (sec) ---------------- -TotEng = -3341.7735 KinEng = 644.8015 Temp = 297.1395 -PotEng = -3986.5750 E_bond = 0.3758 E_angle = 4.5230 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.7155 -E_coul = 14935.4853 E_long = -19650.6746 Press = -519.4890 -Volume = 10928.7043 -SHAKE stats (type/ave/delta) on step 76000 - 3 0.999933 4.77188e-06 - 4 109.47 0.000479001 ----------------- Step 76000 ----- CPU = 210.5895 (sec) ---------------- -TotEng = -3354.5284 KinEng = 631.2817 Temp = 290.9092 -PotEng = -3985.8101 E_bond = 3.5677 E_angle = 2.2053 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.2347 -E_coul = 14948.4421 E_long = -19647.2600 Press = -680.0358 -Volume = 10874.1492 -SHAKE stats (type/ave/delta) on step 77000 - 3 1.00004 4.14106e-06 - 4 109.47 0.00036022 ----------------- Step 77000 ----- CPU = 213.3196 (sec) ---------------- -TotEng = -3412.7564 KinEng = 640.9659 Temp = 295.3719 -PotEng = -4053.7223 E_bond = 3.7378 E_angle = 2.6335 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.3268 -E_coul = 14802.2239 E_long = -19650.6442 Press = 277.2008 -Volume = 10848.5689 -SHAKE stats (type/ave/delta) on step 78000 - 3 0.999879 8.79255e-06 - 4 109.47 0.000854441 ----------------- Step 78000 ----- CPU = 216.2703 (sec) ---------------- -TotEng = -3347.5528 KinEng = 653.3922 Temp = 301.0983 -PotEng = -4000.9450 E_bond = 2.9820 E_angle = 3.0379 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.0105 -E_coul = 14887.6877 E_long = -19650.6631 Press = 7.4381 -Volume = 10897.5476 -SHAKE stats (type/ave/delta) on step 79000 - 3 0.999962 1.13109e-05 - 4 109.47 0.000860452 ----------------- Step 79000 ----- CPU = 219.1716 (sec) ---------------- -TotEng = -3375.5592 KinEng = 662.2232 Temp = 305.1678 -PotEng = -4037.7824 E_bond = 3.4385 E_angle = 4.1121 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.9480 -E_coul = 14854.6416 E_long = -19651.9226 Press = -485.3622 -Volume = 10912.8079 -SHAKE stats (type/ave/delta) on step 80000 - 3 1.00004 6.00974e-06 - 4 109.47 0.000491283 ----------------- Step 80000 ----- CPU = 222.0568 (sec) ---------------- -TotEng = -3376.0841 KinEng = 635.4011 Temp = 292.8075 -PotEng = -4011.4852 E_bond = 1.3102 E_angle = 5.5890 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.4135 -E_coul = 14867.0604 E_long = -19648.8583 Press = -244.3461 -Volume = 10966.3639 -SHAKE stats (type/ave/delta) on step 81000 - 3 1.00003 1.04864e-05 - 4 109.47 0.00169411 ----------------- Step 81000 ----- CPU = 224.9339 (sec) ---------------- -TotEng = -3370.2976 KinEng = 635.6023 Temp = 292.9003 -PotEng = -4005.8999 E_bond = 2.2819 E_angle = 3.2535 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.2046 -E_coul = 14912.1910 E_long = -19648.8309 Press = -782.4998 -Volume = 10989.4040 -SHAKE stats (type/ave/delta) on step 82000 - 3 1.00007 5.59784e-06 - 4 109.47 0.00061806 ----------------- Step 82000 ----- CPU = 227.7844 (sec) ---------------- -TotEng = -3357.3846 KinEng = 643.1764 Temp = 296.3906 -PotEng = -4000.5610 E_bond = 2.6728 E_angle = 4.2017 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.4782 -E_coul = 14895.1308 E_long = -19650.0446 Press = 215.5723 -Volume = 10711.2604 -SHAKE stats (type/ave/delta) on step 83000 - 3 1.00008 5.36005e-06 - 4 109.47 0.000539734 ----------------- Step 83000 ----- CPU = 230.6684 (sec) ---------------- -TotEng = -3363.1649 KinEng = 654.9900 Temp = 301.8346 -PotEng = -4018.1549 E_bond = 1.5317 E_angle = 2.0934 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 802.1742 -E_coul = 14822.7172 E_long = -19646.6714 Press = 1193.3694 -Volume = 10737.6474 -SHAKE stats (type/ave/delta) on step 84000 - 3 0.999984 4.9772e-06 - 4 109.47 0.000355905 ----------------- Step 84000 ----- CPU = 233.5588 (sec) ---------------- -TotEng = -3336.6346 KinEng = 689.1313 Temp = 317.5677 -PotEng = -4025.7659 E_bond = 3.3958 E_angle = 2.5252 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.4602 -E_coul = 14907.4221 E_long = -19649.5692 Press = -682.5146 -Volume = 10850.9115 -SHAKE stats (type/ave/delta) on step 85000 - 3 0.999985 3.82342e-06 - 4 109.47 0.000342875 ----------------- Step 85000 ----- CPU = 236.4664 (sec) ---------------- -TotEng = -3411.3666 KinEng = 613.7830 Temp = 282.8454 -PotEng = -4025.1496 E_bond = 1.1502 E_angle = 3.6505 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.3579 -E_coul = 14903.4636 E_long = -19650.7719 Press = -815.6388 -Volume = 10762.5431 -SHAKE stats (type/ave/delta) on step 86000 - 3 0.999955 4.74437e-06 - 4 109.47 0.000382532 ----------------- Step 86000 ----- CPU = 239.4076 (sec) ---------------- -TotEng = -3282.5722 KinEng = 691.1919 Temp = 318.5172 -PotEng = -3973.7641 E_bond = 2.1555 E_angle = 3.7664 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.9124 -E_coul = 14922.8825 E_long = -19649.4810 Press = 54.9749 -Volume = 10985.3709 -SHAKE stats (type/ave/delta) on step 87000 - 3 0.999923 6.15209e-06 - 4 109.47 0.00055769 ----------------- Step 87000 ----- CPU = 242.3708 (sec) ---------------- -TotEng = -3416.3129 KinEng = 613.7221 Temp = 282.8174 -PotEng = -4030.0350 E_bond = 1.5398 E_angle = 1.1978 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.7162 -E_coul = 14865.7806 E_long = -19649.2695 Press = -521.9586 -Volume = 11000.4820 -SHAKE stats (type/ave/delta) on step 88000 - 3 0.99999 1.22992e-05 - 4 109.47 0.000671977 ----------------- Step 88000 ----- CPU = 245.3352 (sec) ---------------- -TotEng = -3331.2454 KinEng = 645.1320 Temp = 297.2918 -PotEng = -3976.3774 E_bond = 2.9724 E_angle = 2.4561 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.2275 -E_coul = 14918.2759 E_long = -19649.3092 Press = 164.9132 -Volume = 10807.6113 -SHAKE stats (type/ave/delta) on step 89000 - 3 1.00005 1.2006e-05 - 4 109.47 0.00101567 ----------------- Step 89000 ----- CPU = 248.3460 (sec) ---------------- -TotEng = -3387.5429 KinEng = 639.3059 Temp = 294.6070 -PotEng = -4026.8488 E_bond = 3.6060 E_angle = 2.4392 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.4628 -E_coul = 14878.7285 E_long = -19650.0853 Press = -421.6422 -Volume = 10938.8491 -SHAKE stats (type/ave/delta) on step 90000 - 3 0.999905 9.94658e-06 - 4 109.47 0.00104416 ----------------- Step 90000 ----- CPU = 251.4640 (sec) ---------------- -TotEng = -3364.1194 KinEng = 647.8038 Temp = 298.5230 -PotEng = -4011.9232 E_bond = 2.7988 E_angle = 3.6832 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.0797 -E_coul = 14874.0736 E_long = -19647.5585 Press = -397.4327 -Volume = 10944.2586 -SHAKE stats (type/ave/delta) on step 91000 - 3 1.00007 4.31492e-06 - 4 109.47 0.000374909 ----------------- Step 91000 ----- CPU = 254.5535 (sec) ---------------- -TotEng = -3330.5678 KinEng = 662.4875 Temp = 305.2896 -PotEng = -3993.0552 E_bond = 1.5080 E_angle = 4.8229 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.9075 -E_coul = 14875.9409 E_long = -19647.2346 Press = 684.4127 -Volume = 10858.6593 -SHAKE stats (type/ave/delta) on step 92000 - 3 1.00003 9.04154e-06 - 4 109.47 0.000707036 ----------------- Step 92000 ----- CPU = 257.4905 (sec) ---------------- -TotEng = -3380.4738 KinEng = 633.0359 Temp = 291.7176 -PotEng = -4013.5097 E_bond = 3.1039 E_angle = 2.3540 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.6402 -E_coul = 14905.4406 E_long = -19650.0484 Press = -542.0944 -Volume = 10749.8900 -SHAKE stats (type/ave/delta) on step 93000 - 3 1.00002 9.40362e-06 - 4 109.47 0.000686355 ----------------- Step 93000 ----- CPU = 260.5460 (sec) ---------------- -TotEng = -3360.2516 KinEng = 657.9073 Temp = 303.1789 -PotEng = -4018.1589 E_bond = 3.0310 E_angle = 2.6817 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.1445 -E_coul = 14870.6026 E_long = -19653.6188 Press = 162.0146 -Volume = 10894.0725 -SHAKE stats (type/ave/delta) on step 94000 - 3 1.00004 5.80928e-06 - 4 109.47 0.00048295 ----------------- Step 94000 ----- CPU = 263.4782 (sec) ---------------- -TotEng = -3352.6329 KinEng = 643.4160 Temp = 296.5010 -PotEng = -3996.0489 E_bond = 1.9616 E_angle = 2.5210 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 818.2916 -E_coul = 14830.2524 E_long = -19649.0756 Press = 1144.4590 -Volume = 10949.2710 -SHAKE stats (type/ave/delta) on step 95000 - 3 1 4.09883e-06 - 4 109.47 0.000384042 ----------------- Step 95000 ----- CPU = 266.3402 (sec) ---------------- -TotEng = -3314.8833 KinEng = 647.1200 Temp = 298.2079 -PotEng = -3962.0033 E_bond = 1.9567 E_angle = 4.5405 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.9078 -E_coul = 14982.3274 E_long = -19650.7357 Press = -667.8640 -Volume = 10975.1492 -SHAKE stats (type/ave/delta) on step 96000 - 3 0.999919 6.39585e-06 - 4 109.47 0.000572493 ----------------- Step 96000 ----- CPU = 269.3079 (sec) ---------------- -TotEng = -3357.9377 KinEng = 661.6580 Temp = 304.9074 -PotEng = -4019.5957 E_bond = 2.9241 E_angle = 2.8534 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.5802 -E_coul = 14846.0837 E_long = -19649.0371 Press = 603.2871 -Volume = 10718.9435 -SHAKE stats (type/ave/delta) on step 97000 - 3 0.99997 6.59077e-06 - 4 109.47 0.000506784 ----------------- Step 97000 ----- CPU = 272.2561 (sec) ---------------- -TotEng = -3412.0397 KinEng = 647.9118 Temp = 298.5728 -PotEng = -4059.9515 E_bond = 1.2696 E_angle = 3.0585 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.0651 -E_coul = 14875.7264 E_long = -19652.0711 Press = -1219.7350 -Volume = 10776.1918 -SHAKE stats (type/ave/delta) on step 98000 - 3 0.999974 5.19579e-06 - 4 109.47 0.000518367 ----------------- Step 98000 ----- CPU = 275.2128 (sec) ---------------- -TotEng = -3337.5021 KinEng = 687.0503 Temp = 316.6087 -PotEng = -4024.5524 E_bond = 1.0996 E_angle = 4.3927 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.7279 -E_coul = 14878.0550 E_long = -19645.8276 Press = 73.3589 -Volume = 10676.8273 -SHAKE stats (type/ave/delta) on step 99000 - 3 1.00003 6.32491e-06 - 4 109.47 0.00063563 ----------------- Step 99000 ----- CPU = 278.2059 (sec) ---------------- -TotEng = -3328.0146 KinEng = 649.9026 Temp = 299.4902 -PotEng = -3977.9172 E_bond = 2.0342 E_angle = 3.1477 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.0845 -E_coul = 14922.6968 E_long = -19647.8804 Press = -539.3975 -Volume = 11096.8854 -SHAKE stats (type/ave/delta) on step 100000 - 3 1 9.75298e-06 - 4 109.47 0.000815577 ----------------- Step 100000 ----- CPU = 281.0617 (sec) ---------------- -TotEng = -3372.9657 KinEng = 640.7649 Temp = 295.2793 -PotEng = -4013.7306 E_bond = 1.9901 E_angle = 1.4999 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.6520 -E_coul = 14854.1126 E_long = -19649.9852 Press = 652.5221 -Volume = 10762.5477 -SHAKE stats (type/ave/delta) on step 101000 - 3 0.999957 9.4617e-06 - 4 109.47 0.000826798 ----------------- Step 101000 ----- CPU = 283.8633 (sec) ---------------- -TotEng = -3428.8050 KinEng = 646.8846 Temp = 298.0994 -PotEng = -4075.6896 E_bond = 2.0604 E_angle = 1.0113 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.2442 -E_coul = 14780.8208 E_long = -19646.8263 Press = 231.2274 -Volume = 10791.2945 -SHAKE stats (type/ave/delta) on step 102000 - 3 0.999975 8.10774e-06 - 4 109.47 0.000620957 ----------------- Step 102000 ----- CPU = 286.7278 (sec) ---------------- -TotEng = -3376.2437 KinEng = 648.1526 Temp = 298.6837 -PotEng = -4024.3964 E_bond = 1.8760 E_angle = 3.3919 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.1823 -E_coul = 14890.4418 E_long = -19649.2884 Press = -657.4331 -Volume = 10968.6098 -SHAKE stats (type/ave/delta) on step 103000 - 3 1.00003 7.10198e-06 - 4 109.47 0.000681074 ----------------- Step 103000 ----- CPU = 289.5867 (sec) ---------------- -TotEng = -3325.1214 KinEng = 678.9594 Temp = 312.8802 -PotEng = -4004.0808 E_bond = 1.7797 E_angle = 3.0403 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.3388 -E_coul = 14895.3586 E_long = -19648.5982 Press = 156.7152 -Volume = 10748.7610 -SHAKE stats (type/ave/delta) on step 104000 - 3 1.00014 1.01374e-05 - 4 109.47 0.000846056 ----------------- Step 104000 ----- CPU = 292.4492 (sec) ---------------- -TotEng = -3347.6427 KinEng = 670.4071 Temp = 308.9392 -PotEng = -4018.0499 E_bond = 2.8129 E_angle = 2.7450 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.6453 -E_coul = 14848.0800 E_long = -19648.3331 Press = 603.9939 -Volume = 10637.3459 -SHAKE stats (type/ave/delta) on step 105000 - 3 0.999922 5.08099e-06 - 4 109.47 0.000765992 ----------------- Step 105000 ----- CPU = 295.2946 (sec) ---------------- -TotEng = -3406.5541 KinEng = 633.4420 Temp = 291.9047 -PotEng = -4039.9961 E_bond = 2.3626 E_angle = 2.3578 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 802.6806 -E_coul = 14803.4188 E_long = -19650.8159 Press = 731.7231 -Volume = 10916.1667 -SHAKE stats (type/ave/delta) on step 106000 - 3 1.00004 1.25529e-05 - 4 109.47 0.00113512 ----------------- Step 106000 ----- CPU = 298.1668 (sec) ---------------- -TotEng = -3348.6269 KinEng = 665.8581 Temp = 306.8429 -PotEng = -4014.4851 E_bond = 2.5254 E_angle = 2.7949 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.0030 -E_coul = 14851.0461 E_long = -19650.8544 Press = 1065.8139 -Volume = 10433.3981 -SHAKE stats (type/ave/delta) on step 107000 - 3 0.999986 5.12199e-06 - 4 109.47 0.000498485 ----------------- Step 107000 ----- CPU = 300.9961 (sec) ---------------- -TotEng = -3296.0658 KinEng = 655.5517 Temp = 302.0934 -PotEng = -3951.6175 E_bond = 1.9895 E_angle = 3.8799 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.4080 -E_coul = 14953.9251 E_long = -19646.8200 Press = 590.2177 -Volume = 10782.1473 -SHAKE stats (type/ave/delta) on step 108000 - 3 0.999919 3.81769e-06 - 4 109.47 0.000350375 ----------------- Step 108000 ----- CPU = 303.8893 (sec) ---------------- -TotEng = -3339.0905 KinEng = 636.8131 Temp = 293.4582 -PotEng = -3975.9036 E_bond = 2.6585 E_angle = 2.1743 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.8048 -E_coul = 14917.1857 E_long = -19648.7268 Press = 142.6356 -Volume = 10700.2265 -SHAKE stats (type/ave/delta) on step 109000 - 3 1.00006 7.36672e-06 - 4 109.47 0.000720406 ----------------- Step 109000 ----- CPU = 306.7383 (sec) ---------------- -TotEng = -3354.7671 KinEng = 645.3234 Temp = 297.3800 -PotEng = -4000.0904 E_bond = 1.7741 E_angle = 1.3439 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.0435 -E_coul = 14860.5906 E_long = -19649.8426 Press = 1033.0898 -Volume = 10658.0672 -SHAKE stats (type/ave/delta) on step 110000 - 3 1.00009 8.7851e-06 - 4 109.47 0.000403342 ----------------- Step 110000 ----- CPU = 309.5650 (sec) ---------------- -TotEng = -3354.3889 KinEng = 660.4018 Temp = 304.3285 -PotEng = -4014.7907 E_bond = 0.7675 E_angle = 2.5278 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.5768 -E_coul = 14917.2851 E_long = -19647.9480 Press = -1029.1293 -Volume = 10819.0167 -SHAKE stats (type/ave/delta) on step 111000 - 3 1.00007 6.02659e-06 - 4 109.47 0.000446882 ----------------- Step 111000 ----- CPU = 312.5543 (sec) ---------------- -TotEng = -3389.3768 KinEng = 614.2951 Temp = 283.0814 -PotEng = -4003.6719 E_bond = 0.9468 E_angle = 4.0070 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.7441 -E_coul = 14918.5610 E_long = -19650.9309 Press = -352.7793 -Volume = 10735.6075 -SHAKE stats (type/ave/delta) on step 112000 - 3 1.00002 7.13495e-06 - 4 109.47 0.000657047 ----------------- Step 112000 ----- CPU = 315.4121 (sec) ---------------- -TotEng = -3335.8125 KinEng = 650.3959 Temp = 299.7175 -PotEng = -3986.2083 E_bond = 1.2843 E_angle = 2.4963 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.1745 -E_coul = 14908.6166 E_long = -19645.7800 Press = 354.8442 -Volume = 10742.8070 -SHAKE stats (type/ave/delta) on step 113000 - 3 0.999895 3.58812e-06 - 4 109.47 0.000392844 ----------------- Step 113000 ----- CPU = 318.2444 (sec) ---------------- -TotEng = -3351.5024 KinEng = 667.7221 Temp = 307.7018 -PotEng = -4019.2245 E_bond = 2.3475 E_angle = 2.1195 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.7820 -E_coul = 14903.5519 E_long = -19651.0254 Press = -1002.1213 -Volume = 11011.3678 -SHAKE stats (type/ave/delta) on step 114000 - 3 0.999968 4.11216e-06 - 4 109.47 0.000358887 ----------------- Step 114000 ----- CPU = 321.0509 (sec) ---------------- -TotEng = -3287.5283 KinEng = 670.4867 Temp = 308.9758 -PotEng = -3958.0150 E_bond = 1.8651 E_angle = 2.8354 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.7148 -E_coul = 14927.3977 E_long = -19648.8280 Press = 797.5779 -Volume = 10680.0542 -SHAKE stats (type/ave/delta) on step 115000 - 3 1.00008 4.89044e-06 - 4 109.47 0.000416198 ----------------- Step 115000 ----- CPU = 323.9390 (sec) ---------------- -TotEng = -3379.3831 KinEng = 663.0737 Temp = 305.5597 -PotEng = -4042.4568 E_bond = 2.0928 E_angle = 2.0543 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.2600 -E_coul = 14843.0433 E_long = -19652.9073 Press = -109.5606 -Volume = 10813.7567 -SHAKE stats (type/ave/delta) on step 116000 - 3 0.999949 6.67338e-06 - 4 109.47 0.000442962 ----------------- Step 116000 ----- CPU = 326.7976 (sec) ---------------- -TotEng = -3408.5080 KinEng = 623.1313 Temp = 287.1533 -PotEng = -4031.6393 E_bond = 3.0068 E_angle = 2.1078 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.4326 -E_coul = 14845.7238 E_long = -19649.9104 Press = -51.3049 -Volume = 10937.1065 -SHAKE stats (type/ave/delta) on step 117000 - 3 0.999984 9.78676e-06 - 4 109.47 0.000761257 ----------------- Step 117000 ----- CPU = 329.7154 (sec) ---------------- -TotEng = -3283.5473 KinEng = 661.3339 Temp = 304.7580 -PotEng = -3944.8812 E_bond = 2.1367 E_angle = 3.0330 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 687.8745 -E_coul = 15010.0507 E_long = -19647.9762 Press = -933.9449 -Volume = 10854.3014 -SHAKE stats (type/ave/delta) on step 118000 - 3 1.00002 1.08563e-05 - 4 109.47 0.000821757 ----------------- Step 118000 ----- CPU = 332.5940 (sec) ---------------- -TotEng = -3296.2547 KinEng = 652.3693 Temp = 300.6269 -PotEng = -3948.6240 E_bond = 1.8071 E_angle = 2.1744 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.1554 -E_coul = 14946.1368 E_long = -19647.8977 Press = 488.5647 -Volume = 10917.2500 -SHAKE stats (type/ave/delta) on step 119000 - 3 1.00011 9.19604e-06 - 4 109.47 0.00104005 ----------------- Step 119000 ----- CPU = 335.4722 (sec) ---------------- -TotEng = -3315.2194 KinEng = 669.8728 Temp = 308.6929 -PotEng = -3985.0922 E_bond = 3.3797 E_angle = 3.1031 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.1216 -E_coul = 14889.9364 E_long = -19649.6330 Press = 135.2995 -Volume = 11099.6605 -SHAKE stats (type/ave/delta) on step 120000 - 3 0.999958 1.31838e-05 - 4 109.47 0.00075364 ----------------- Step 120000 ----- CPU = 338.4511 (sec) ---------------- -TotEng = -3402.1577 KinEng = 642.9026 Temp = 296.2644 -PotEng = -4045.0603 E_bond = 1.9016 E_angle = 4.4790 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.4532 -E_coul = 14827.6826 E_long = -19649.5768 Press = 253.0993 -Volume = 10684.7272 -SHAKE stats (type/ave/delta) on step 121000 - 3 1.00002 1.31206e-05 - 4 109.47 0.00156765 ----------------- Step 121000 ----- CPU = 341.3753 (sec) ---------------- -TotEng = -3358.2161 KinEng = 661.4761 Temp = 304.8235 -PotEng = -4019.6922 E_bond = 2.0425 E_angle = 4.0841 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.1553 -E_coul = 14863.1493 E_long = -19648.1234 Press = 133.5763 -Volume = 10752.8225 -SHAKE stats (type/ave/delta) on step 122000 - 3 0.999976 1.39821e-05 - 4 109.47 0.00146379 ----------------- Step 122000 ----- CPU = 344.3216 (sec) ---------------- -TotEng = -3412.2848 KinEng = 630.4846 Temp = 290.5419 -PotEng = -4042.7694 E_bond = 1.6751 E_angle = 3.0828 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 807.1837 -E_coul = 14796.2420 E_long = -19650.9529 Press = 1362.4039 -Volume = 10521.9255 -SHAKE stats (type/ave/delta) on step 123000 - 3 1.00003 5.01466e-06 - 4 109.47 0.000477134 ----------------- Step 123000 ----- CPU = 347.4180 (sec) ---------------- -TotEng = -3298.1104 KinEng = 659.8172 Temp = 304.0591 -PotEng = -3957.9276 E_bond = 1.1142 E_angle = 2.0119 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 798.7336 -E_coul = 14887.2972 E_long = -19647.0845 Press = 1568.8728 -Volume = 10710.7699 -SHAKE stats (type/ave/delta) on step 124000 - 3 0.999967 3.97737e-06 - 4 109.47 0.000389807 ----------------- Step 124000 ----- CPU = 350.3575 (sec) ---------------- -TotEng = -3380.9106 KinEng = 655.9856 Temp = 302.2934 -PotEng = -4036.8962 E_bond = 0.9641 E_angle = 3.1990 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.2674 -E_coul = 14834.6126 E_long = -19649.9393 Press = 91.6377 -Volume = 10838.4261 -SHAKE stats (type/ave/delta) on step 125000 - 3 1.00009 5.42587e-06 - 4 109.47 0.000636644 ----------------- Step 125000 ----- CPU = 353.2977 (sec) ---------------- -TotEng = -3310.5518 KinEng = 668.0750 Temp = 307.8644 -PotEng = -3978.6268 E_bond = 1.1085 E_angle = 2.0047 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.6991 -E_coul = 14903.3071 E_long = -19649.7462 Press = 921.0017 -Volume = 10610.5443 -SHAKE stats (type/ave/delta) on step 126000 - 3 0.99995 7.29462e-06 - 4 109.47 0.000745187 ----------------- Step 126000 ----- CPU = 356.1143 (sec) ---------------- -TotEng = -3336.2063 KinEng = 665.9103 Temp = 306.8669 -PotEng = -4002.1165 E_bond = 2.0266 E_angle = 2.9695 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.2295 -E_coul = 14907.1441 E_long = -19649.4863 Press = -163.9683 -Volume = 10951.0163 -SHAKE stats (type/ave/delta) on step 127000 - 3 1.00007 4.30718e-06 - 4 109.47 0.000404014 ----------------- Step 127000 ----- CPU = 358.8681 (sec) ---------------- -TotEng = -3311.0276 KinEng = 691.2990 Temp = 318.5666 -PotEng = -4002.3266 E_bond = 2.8244 E_angle = 2.9947 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.5884 -E_coul = 14866.7273 E_long = -19648.4614 Press = 662.3098 -Volume = 10807.4695 -SHAKE stats (type/ave/delta) on step 128000 - 3 0.999982 7.13464e-06 - 4 109.47 0.000597511 ----------------- Step 128000 ----- CPU = 361.7496 (sec) ---------------- -TotEng = -3352.7710 KinEng = 644.6757 Temp = 297.0815 -PotEng = -3997.4468 E_bond = 2.2142 E_angle = 2.2022 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.0954 -E_coul = 14882.7711 E_long = -19648.7296 Press = 363.9664 -Volume = 10888.0054 -SHAKE stats (type/ave/delta) on step 129000 - 3 0.99993 4.0985e-06 - 4 109.47 0.000372172 ----------------- Step 129000 ----- CPU = 364.7123 (sec) ---------------- -TotEng = -3351.8619 KinEng = 641.2956 Temp = 295.5239 -PotEng = -3993.1576 E_bond = 1.6266 E_angle = 2.8503 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 818.7966 -E_coul = 14834.6614 E_long = -19651.0925 Press = 1127.5247 -Volume = 10791.4772 -SHAKE stats (type/ave/delta) on step 130000 - 3 1.00001 4.08038e-06 - 4 109.47 0.000342904 ----------------- Step 130000 ----- CPU = 367.5316 (sec) ---------------- -TotEng = -3399.6920 KinEng = 646.4035 Temp = 297.8777 -PotEng = -4046.0955 E_bond = 2.3509 E_angle = 3.7676 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.5704 -E_coul = 14839.4612 E_long = -19648.2455 Press = -308.9786 -Volume = 10853.7158 -SHAKE stats (type/ave/delta) on step 131000 - 3 1.00008 4.33291e-06 - 4 109.47 0.000410654 ----------------- Step 131000 ----- CPU = 370.3582 (sec) ---------------- -TotEng = -3344.2868 KinEng = 634.1110 Temp = 292.2131 -PotEng = -3978.3978 E_bond = 1.8194 E_angle = 2.3636 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.8479 -E_coul = 14872.6584 E_long = -19646.0873 Press = 837.2342 -Volume = 10872.9023 -SHAKE stats (type/ave/delta) on step 132000 - 3 0.99995 6.33458e-06 - 4 109.47 0.000485982 ----------------- Step 132000 ----- CPU = 373.2135 (sec) ---------------- -TotEng = -3372.7870 KinEng = 640.2160 Temp = 295.0264 -PotEng = -4013.0029 E_bond = 1.3283 E_angle = 1.9444 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 816.2831 -E_coul = 14817.0276 E_long = -19649.5864 Press = 1729.0361 -Volume = 10653.4629 -SHAKE stats (type/ave/delta) on step 133000 - 3 0.999927 1.35528e-05 - 4 109.47 0.00156091 ----------------- Step 133000 ----- CPU = 376.0736 (sec) ---------------- -TotEng = -3333.4193 KinEng = 641.8132 Temp = 295.7624 -PotEng = -3975.2325 E_bond = 2.4822 E_angle = 0.8728 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.2895 -E_coul = 14936.5572 E_long = -19648.4342 Press = -506.6968 -Volume = 11052.3324 -SHAKE stats (type/ave/delta) on step 134000 - 3 0.999845 7.44533e-06 - 4 109.47 0.000984331 ----------------- Step 134000 ----- CPU = 378.8744 (sec) ---------------- -TotEng = -3428.9523 KinEng = 627.1701 Temp = 289.0145 -PotEng = -4056.1223 E_bond = 1.3941 E_angle = 2.1856 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.7932 -E_coul = 14832.3333 E_long = -19647.8285 Press = -105.2403 -Volume = 10744.5576 -SHAKE stats (type/ave/delta) on step 135000 - 3 1.00007 1.3242e-05 - 4 109.47 0.00126451 ----------------- Step 135000 ----- CPU = 381.8629 (sec) ---------------- -TotEng = -3365.7241 KinEng = 661.5519 Temp = 304.8585 -PotEng = -4027.2760 E_bond = 0.9509 E_angle = 2.1174 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.3858 -E_coul = 14869.8016 E_long = -19649.5317 Press = -182.0388 -Volume = 10836.7808 -SHAKE stats (type/ave/delta) on step 136000 - 3 1.00003 6.33576e-06 - 4 109.47 0.000487276 ----------------- Step 136000 ----- CPU = 384.6866 (sec) ---------------- -TotEng = -3316.3337 KinEng = 645.5406 Temp = 297.4801 -PotEng = -3961.8743 E_bond = 1.7902 E_angle = 1.6367 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.6286 -E_coul = 14928.9169 E_long = -19649.8467 Press = 333.1572 -Volume = 10888.0017 -SHAKE stats (type/ave/delta) on step 137000 - 3 0.999912 1.05831e-05 - 4 109.47 0.00118487 ----------------- Step 137000 ----- CPU = 387.5048 (sec) ---------------- -TotEng = -3415.6512 KinEng = 608.8554 Temp = 280.5747 -PotEng = -4024.5066 E_bond = 1.1703 E_angle = 3.0160 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.1438 -E_coul = 14880.5243 E_long = -19648.3611 Press = -477.4920 -Volume = 10809.3650 -SHAKE stats (type/ave/delta) on step 138000 - 3 1.00009 5.60874e-06 - 4 109.47 0.000541721 ----------------- Step 138000 ----- CPU = 390.2782 (sec) ---------------- -TotEng = -3374.5214 KinEng = 643.4511 Temp = 296.5172 -PotEng = -4017.9725 E_bond = 1.6446 E_angle = 3.6487 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.9833 -E_coul = 14869.3790 E_long = -19649.6281 Press = 75.3486 -Volume = 10746.7869 -SHAKE stats (type/ave/delta) on step 139000 - 3 0.99993 4.42581e-06 - 4 109.47 0.000360954 ----------------- Step 139000 ----- CPU = 393.0645 (sec) ---------------- -TotEng = -3438.6783 KinEng = 615.7623 Temp = 283.7575 -PotEng = -4054.4406 E_bond = 3.5905 E_angle = 2.2099 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.9253 -E_coul = 14831.3563 E_long = -19648.5226 Press = -610.8051 -Volume = 10800.6019 -SHAKE stats (type/ave/delta) on step 140000 - 3 1.00004 9.11876e-06 - 4 109.47 0.000732383 ----------------- Step 140000 ----- CPU = 395.8889 (sec) ---------------- -TotEng = -3317.1708 KinEng = 660.0530 Temp = 304.1677 -PotEng = -3977.2239 E_bond = 1.7952 E_angle = 3.1246 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.5720 -E_coul = 14875.9529 E_long = -19649.6686 Press = 780.6966 -Volume = 10879.1498 -SHAKE stats (type/ave/delta) on step 141000 - 3 1.00014 3.76106e-06 - 4 109.47 0.000401348 ----------------- Step 141000 ----- CPU = 398.6401 (sec) ---------------- -TotEng = -3395.2103 KinEng = 633.6753 Temp = 292.0123 -PotEng = -4028.8856 E_bond = 1.2727 E_angle = 2.0187 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.7413 -E_coul = 14882.9956 E_long = -19650.9139 Press = -698.7496 -Volume = 10972.6122 -SHAKE stats (type/ave/delta) on step 142000 - 3 1.00007 4.14381e-06 - 4 109.47 0.000365239 ----------------- Step 142000 ----- CPU = 401.4117 (sec) ---------------- -TotEng = -3366.8351 KinEng = 656.6461 Temp = 302.5977 -PotEng = -4023.4812 E_bond = 0.8123 E_angle = 2.5082 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 818.6978 -E_coul = 14803.8860 E_long = -19649.3855 Press = 1446.4985 -Volume = 10760.7112 -SHAKE stats (type/ave/delta) on step 143000 - 3 1.00001 5.39374e-06 - 4 109.47 0.000559923 ----------------- Step 143000 ----- CPU = 404.2265 (sec) ---------------- -TotEng = -3318.0999 KinEng = 661.2403 Temp = 304.7149 -PotEng = -3979.3402 E_bond = 1.7063 E_angle = 2.8734 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.3661 -E_coul = 14893.1256 E_long = -19649.4115 Press = 644.5618 -Volume = 10847.7284 -SHAKE stats (type/ave/delta) on step 144000 - 3 0.999926 8.96991e-06 - 4 109.47 0.000826247 ----------------- Step 144000 ----- CPU = 407.1079 (sec) ---------------- -TotEng = -3367.6065 KinEng = 663.7206 Temp = 305.8579 -PotEng = -4031.3271 E_bond = 2.5585 E_angle = 2.9059 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.4973 -E_coul = 14819.5269 E_long = -19652.8157 Press = 807.1259 -Volume = 10844.6772 -SHAKE stats (type/ave/delta) on step 145000 - 3 0.999966 4.72104e-06 - 4 109.47 0.000406895 ----------------- Step 145000 ----- CPU = 409.9807 (sec) ---------------- -TotEng = -3363.1310 KinEng = 647.4227 Temp = 298.3474 -PotEng = -4010.5537 E_bond = 4.2644 E_angle = 1.7813 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.8629 -E_coul = 14865.3827 E_long = -19649.8449 Press = -228.6055 -Volume = 10946.4158 -SHAKE stats (type/ave/delta) on step 146000 - 3 0.999922 5.68648e-06 - 4 109.47 0.000444461 ----------------- Step 146000 ----- CPU = 412.9306 (sec) ---------------- -TotEng = -3388.9402 KinEng = 634.7987 Temp = 292.5299 -PotEng = -4023.7389 E_bond = 1.3428 E_angle = 4.7655 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.5848 -E_coul = 14872.2345 E_long = -19650.6665 Press = -407.6983 -Volume = 10897.8798 -SHAKE stats (type/ave/delta) on step 147000 - 3 1.00006 9.06832e-06 - 4 109.47 0.000782622 ----------------- Step 147000 ----- CPU = 415.7935 (sec) ---------------- -TotEng = -3372.5911 KinEng = 648.2524 Temp = 298.7298 -PotEng = -4020.8436 E_bond = 2.3788 E_angle = 2.8823 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.3657 -E_coul = 14894.5418 E_long = -19650.0122 Press = -641.1690 -Volume = 10804.9997 -SHAKE stats (type/ave/delta) on step 148000 - 3 1.00005 6.36185e-06 - 4 109.47 0.000489756 ----------------- Step 148000 ----- CPU = 418.6001 (sec) ---------------- -TotEng = -3351.2945 KinEng = 663.4155 Temp = 305.7173 -PotEng = -4014.7101 E_bond = 1.5541 E_angle = 4.2408 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.7845 -E_coul = 14895.2332 E_long = -19648.5227 Press = -713.3418 -Volume = 10820.7555 -SHAKE stats (type/ave/delta) on step 149000 - 3 0.999979 3.95698e-06 - 4 109.47 0.000376081 ----------------- Step 149000 ----- CPU = 421.3873 (sec) ---------------- -TotEng = -3346.1959 KinEng = 664.8123 Temp = 306.3609 -PotEng = -4011.0081 E_bond = 3.2804 E_angle = 2.1136 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.5986 -E_coul = 14861.5777 E_long = -19651.5784 Press = -11.5196 -Volume = 10882.8894 -SHAKE stats (type/ave/delta) on step 150000 - 3 1.00007 4.16847e-06 - 4 109.47 0.000373606 ----------------- Step 150000 ----- CPU = 424.2702 (sec) ---------------- -TotEng = -3360.9602 KinEng = 626.0637 Temp = 288.5047 -PotEng = -3987.0239 E_bond = 3.3454 E_angle = 2.6133 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.6336 -E_coul = 14893.2132 E_long = -19646.8293 Press = 116.7254 -Volume = 10905.9003 -SHAKE stats (type/ave/delta) on step 151000 - 3 1.00004 1.30514e-05 - 4 109.47 0.00106338 ----------------- Step 151000 ----- CPU = 427.1219 (sec) ---------------- -TotEng = -3357.2064 KinEng = 648.1108 Temp = 298.6645 -PotEng = -4005.3173 E_bond = 2.6087 E_angle = 4.9465 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.9291 -E_coul = 14888.8226 E_long = -19647.6241 Press = -435.2689 -Volume = 10956.7062 -SHAKE stats (type/ave/delta) on step 152000 - 3 0.999988 3.63235e-06 - 4 109.47 0.000378773 ----------------- Step 152000 ----- CPU = 429.9736 (sec) ---------------- -TotEng = -3366.6833 KinEng = 640.7018 Temp = 295.2503 -PotEng = -4007.3852 E_bond = 2.5931 E_angle = 4.1481 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 813.0516 -E_coul = 14820.2543 E_long = -19647.4322 Press = 1252.3695 -Volume = 10761.0608 -SHAKE stats (type/ave/delta) on step 153000 - 3 0.99999 1.18265e-05 - 4 109.47 0.00122796 ----------------- Step 153000 ----- CPU = 432.7753 (sec) ---------------- -TotEng = -3308.9375 KinEng = 664.8192 Temp = 306.3641 -PotEng = -3973.7567 E_bond = 1.4978 E_angle = 2.8252 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.8637 -E_coul = 14950.9384 E_long = -19646.8818 Press = -158.1065 -Volume = 10718.3716 -SHAKE stats (type/ave/delta) on step 154000 - 3 0.999971 4.90208e-06 - 4 109.47 0.00046577 ----------------- Step 154000 ----- CPU = 435.6352 (sec) ---------------- -TotEng = -3381.6757 KinEng = 629.6654 Temp = 290.1644 -PotEng = -4011.3411 E_bond = 2.0120 E_angle = 2.1582 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.2914 -E_coul = 14886.6181 E_long = -19648.4208 Press = -207.8094 -Volume = 10813.6902 -SHAKE stats (type/ave/delta) on step 155000 - 3 1.00014 9.85129e-06 - 4 109.47 0.000686275 ----------------- Step 155000 ----- CPU = 438.5049 (sec) ---------------- -TotEng = -3308.4686 KinEng = 703.2829 Temp = 324.0891 -PotEng = -4011.7515 E_bond = 3.7407 E_angle = 5.1863 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 808.2712 -E_coul = 14818.9903 E_long = -19647.9401 Press = 606.6825 -Volume = 10975.1780 -SHAKE stats (type/ave/delta) on step 156000 - 3 1.00001 4.96894e-06 - 4 109.47 0.000504239 ----------------- Step 156000 ----- CPU = 441.5420 (sec) ---------------- -TotEng = -3355.6833 KinEng = 660.7024 Temp = 304.4670 -PotEng = -4016.3857 E_bond = 4.0138 E_angle = 3.9287 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.5701 -E_coul = 14885.6876 E_long = -19649.5860 Press = -443.0860 -Volume = 10935.8670 -SHAKE stats (type/ave/delta) on step 157000 - 3 0.999999 5.84259e-06 - 4 109.47 0.000672126 ----------------- Step 157000 ----- CPU = 444.3503 (sec) ---------------- -TotEng = -3391.9629 KinEng = 626.0699 Temp = 288.5075 -PotEng = -4018.0328 E_bond = 2.4217 E_angle = 4.1145 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.1254 -E_coul = 14834.0988 E_long = -19645.7933 Press = 85.9101 -Volume = 10938.8479 -SHAKE stats (type/ave/delta) on step 158000 - 3 1.00015 1.22356e-05 - 4 109.47 0.00111328 ----------------- Step 158000 ----- CPU = 447.2166 (sec) ---------------- -TotEng = -3270.1383 KinEng = 666.1550 Temp = 306.9797 -PotEng = -3936.2933 E_bond = 7.4240 E_angle = 4.3334 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.1171 -E_coul = 14956.0884 E_long = -19648.2562 Press = 719.6416 -Volume = 10778.0284 -SHAKE stats (type/ave/delta) on step 159000 - 3 0.999855 1.06391e-05 - 4 109.47 0.000944476 ----------------- Step 159000 ----- CPU = 449.9883 (sec) ---------------- -TotEng = -3360.7954 KinEng = 642.2085 Temp = 295.9446 -PotEng = -4003.0039 E_bond = 4.5873 E_angle = 4.2517 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.0479 -E_coul = 14877.1313 E_long = -19645.0221 Press = -500.8303 -Volume = 10946.5130 -SHAKE stats (type/ave/delta) on step 160000 - 3 1.00002 5.38479e-06 - 4 109.47 0.000465828 ----------------- Step 160000 ----- CPU = 452.8063 (sec) ---------------- -TotEng = -3366.5632 KinEng = 639.1064 Temp = 294.5150 -PotEng = -4005.6696 E_bond = 2.1337 E_angle = 5.7508 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.3357 -E_coul = 14854.6193 E_long = -19650.5090 Press = 567.0527 -Volume = 10813.2235 -SHAKE stats (type/ave/delta) on step 161000 - 3 1.00001 6.22225e-06 - 4 109.47 0.000673283 ----------------- Step 161000 ----- CPU = 455.6015 (sec) ---------------- -TotEng = -3405.1737 KinEng = 664.9182 Temp = 306.4097 -PotEng = -4070.0919 E_bond = 3.8302 E_angle = 3.8066 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.2219 -E_coul = 14791.8774 E_long = -19648.8280 Press = 120.9195 -Volume = 10787.8068 -SHAKE stats (type/ave/delta) on step 162000 - 3 0.999781 1.14142e-05 - 4 109.47 0.00137064 ----------------- Step 162000 ----- CPU = 458.4733 (sec) ---------------- -TotEng = -3319.0412 KinEng = 657.5405 Temp = 303.0099 -PotEng = -3976.5818 E_bond = 4.3882 E_angle = 3.1552 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.5127 -E_coul = 14920.4579 E_long = -19649.0958 Press = 235.6901 -Volume = 10879.2516 -SHAKE stats (type/ave/delta) on step 163000 - 3 0.999853 4.92631e-06 - 4 109.47 0.000467988 ----------------- Step 163000 ----- CPU = 461.3210 (sec) ---------------- -TotEng = -3322.5029 KinEng = 666.8716 Temp = 307.3099 -PotEng = -3989.3745 E_bond = 3.1016 E_angle = 4.0560 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.4231 -E_coul = 14892.4036 E_long = -19648.3588 Press = 352.6104 -Volume = 10767.7260 -SHAKE stats (type/ave/delta) on step 164000 - 3 0.999958 4.84595e-06 - 4 109.47 0.000346712 ----------------- Step 164000 ----- CPU = 464.1309 (sec) ---------------- -TotEng = -3356.7181 KinEng = 642.5990 Temp = 296.1245 -PotEng = -3999.3172 E_bond = 6.2999 E_angle = 3.2443 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 807.2856 -E_coul = 14831.0204 E_long = -19647.1674 Press = 684.8848 -Volume = 10870.4946 -SHAKE stats (type/ave/delta) on step 165000 - 3 1.00011 4.76015e-06 - 4 109.47 0.000471125 ----------------- Step 165000 ----- CPU = 467.0843 (sec) ---------------- -TotEng = -3400.3435 KinEng = 635.3870 Temp = 292.8011 -PotEng = -4035.7305 E_bond = 2.0425 E_angle = 4.5171 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.8586 -E_coul = 14854.8063 E_long = -19649.9549 Press = -14.4934 -Volume = 10781.1342 -SHAKE stats (type/ave/delta) on step 166000 - 3 1.00002 1.05397e-05 - 4 109.47 0.0013096 ----------------- Step 166000 ----- CPU = 469.9978 (sec) ---------------- -TotEng = -3381.5103 KinEng = 661.7364 Temp = 304.9435 -PotEng = -4043.2467 E_bond = 1.7213 E_angle = 3.6799 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.7510 -E_coul = 14833.0702 E_long = -19649.4692 Press = -132.8964 -Volume = 10943.7497 -SHAKE stats (type/ave/delta) on step 167000 - 3 1.00003 3.96149e-06 - 4 109.47 0.000354541 ----------------- Step 167000 ----- CPU = 472.9328 (sec) ---------------- -TotEng = -3382.5886 KinEng = 656.3248 Temp = 302.4497 -PotEng = -4038.9134 E_bond = 2.7113 E_angle = 2.7869 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.5403 -E_coul = 14851.9555 E_long = -19646.9075 Press = -535.6958 -Volume = 10988.5721 -SHAKE stats (type/ave/delta) on step 168000 - 3 1 3.86783e-06 - 4 109.47 0.000343873 ----------------- Step 168000 ----- CPU = 475.6888 (sec) ---------------- -TotEng = -3323.8134 KinEng = 674.6785 Temp = 310.9075 -PotEng = -3998.4919 E_bond = 4.2913 E_angle = 2.9879 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.4156 -E_coul = 14903.3512 E_long = -19651.5378 Press = 83.6382 -Volume = 10699.6339 -SHAKE stats (type/ave/delta) on step 169000 - 3 1.00006 7.00205e-06 - 4 109.47 0.000699791 ----------------- Step 169000 ----- CPU = 478.5111 (sec) ---------------- -TotEng = -3461.4633 KinEng = 619.4801 Temp = 285.4708 -PotEng = -4080.9434 E_bond = 1.7451 E_angle = 4.7411 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 843.9077 -E_coul = 14717.8319 E_long = -19649.1691 Press = 1229.8643 -Volume = 10781.4914 -SHAKE stats (type/ave/delta) on step 170000 - 3 1 5.39376e-06 - 4 109.47 0.000674067 ----------------- Step 170000 ----- CPU = 481.3298 (sec) ---------------- -TotEng = -3349.5712 KinEng = 665.1564 Temp = 306.5195 -PotEng = -4014.7276 E_bond = 2.3987 E_angle = 5.1528 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.4772 -E_coul = 14879.6861 E_long = -19650.4424 Press = -110.1543 -Volume = 10813.1106 -SHAKE stats (type/ave/delta) on step 171000 - 3 1.00008 4.69246e-06 - 4 109.47 0.000387361 ----------------- Step 171000 ----- CPU = 484.1609 (sec) ---------------- -TotEng = -3407.6162 KinEng = 639.7903 Temp = 294.8302 -PotEng = -4047.4065 E_bond = 1.7437 E_angle = 4.6063 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.2680 -E_coul = 14868.3609 E_long = -19650.3853 Press = -1086.9516 -Volume = 10944.2745 -SHAKE stats (type/ave/delta) on step 172000 - 3 1.00004 7.91088e-06 - 4 109.47 0.00073022 ----------------- Step 172000 ----- CPU = 486.9918 (sec) ---------------- -TotEng = -3323.5308 KinEng = 636.7179 Temp = 293.4144 -PotEng = -3960.2487 E_bond = 5.8167 E_angle = 2.9217 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.8304 -E_coul = 14891.8083 E_long = -19647.6257 Press = 639.0551 -Volume = 11169.6696 -SHAKE stats (type/ave/delta) on step 173000 - 3 1.00005 1.69305e-05 - 4 109.47 0.00113597 ----------------- Step 173000 ----- CPU = 489.8023 (sec) ---------------- -TotEng = -3359.5374 KinEng = 645.9471 Temp = 297.6674 -PotEng = -4005.4846 E_bond = 4.0073 E_angle = 3.9895 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.8045 -E_coul = 14882.2495 E_long = -19650.5353 Press = -148.0193 -Volume = 11054.7705 -SHAKE stats (type/ave/delta) on step 174000 - 3 0.999958 3.48992e-06 - 4 109.47 0.000369613 ----------------- Step 174000 ----- CPU = 492.6193 (sec) ---------------- -TotEng = -3353.2452 KinEng = 685.6374 Temp = 315.9576 -PotEng = -4038.8826 E_bond = 2.6406 E_angle = 4.0627 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.2627 -E_coul = 14873.2560 E_long = -19650.1045 Press = -591.1497 -Volume = 10873.9607 -SHAKE stats (type/ave/delta) on step 175000 - 3 0.999971 3.78085e-06 - 4 109.47 0.000375923 ----------------- Step 175000 ----- CPU = 495.4571 (sec) ---------------- -TotEng = -3361.6846 KinEng = 666.6370 Temp = 307.2018 -PotEng = -4028.3216 E_bond = 5.7084 E_angle = 4.5399 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 817.6078 -E_coul = 14792.7533 E_long = -19648.9311 Press = 1416.1106 -Volume = 10672.7540 -SHAKE stats (type/ave/delta) on step 176000 - 3 1.00002 5.84469e-06 - 4 109.47 0.000513454 ----------------- Step 176000 ----- CPU = 498.3004 (sec) ---------------- -TotEng = -3346.1688 KinEng = 647.1041 Temp = 298.2006 -PotEng = -3993.2729 E_bond = 7.5713 E_angle = 3.5178 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.8986 -E_coul = 14928.8066 E_long = -19652.0672 Press = -628.9236 -Volume = 10995.9604 -SHAKE stats (type/ave/delta) on step 177000 - 3 1.00007 4.44462e-06 - 4 109.47 0.000442066 ----------------- Step 177000 ----- CPU = 501.1011 (sec) ---------------- -TotEng = -3394.1907 KinEng = 660.1516 Temp = 304.2132 -PotEng = -4054.3423 E_bond = 2.5959 E_angle = 5.6859 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.9653 -E_coul = 14788.6648 E_long = -19646.2542 Press = -114.6074 -Volume = 11178.4924 -SHAKE stats (type/ave/delta) on step 178000 - 3 1.00009 1.11355e-05 - 4 109.47 0.000821984 ----------------- Step 178000 ----- CPU = 503.9511 (sec) ---------------- -TotEng = -3331.2139 KinEng = 662.7695 Temp = 305.4195 -PotEng = -3993.9834 E_bond = 3.6704 E_angle = 3.4503 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.4285 -E_coul = 14869.1797 E_long = -19648.7123 Press = 1130.2103 -Volume = 10572.9596 -SHAKE stats (type/ave/delta) on step 179000 - 3 0.999997 4.14248e-06 - 4 109.47 0.000390946 ----------------- Step 179000 ----- CPU = 506.9704 (sec) ---------------- -TotEng = -3341.6872 KinEng = 668.3532 Temp = 307.9926 -PotEng = -4010.0404 E_bond = 2.8992 E_angle = 2.3141 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.3851 -E_coul = 14892.8858 E_long = -19649.5246 Press = -270.9834 -Volume = 10724.1440 -SHAKE stats (type/ave/delta) on step 180000 - 3 1.00011 3.75722e-06 - 4 109.47 0.000379465 ----------------- Step 180000 ----- CPU = 509.8427 (sec) ---------------- -TotEng = -3366.5997 KinEng = 666.9737 Temp = 307.3570 -PotEng = -4033.5734 E_bond = 2.1157 E_angle = 2.5244 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.1644 -E_coul = 14813.8418 E_long = -19651.2197 Press = 623.8128 -Volume = 10762.4335 -SHAKE stats (type/ave/delta) on step 181000 - 3 0.999863 3.70455e-06 - 4 109.47 0.000391085 ----------------- Step 181000 ----- CPU = 512.6390 (sec) ---------------- -TotEng = -3330.8343 KinEng = 635.2548 Temp = 292.7401 -PotEng = -3966.0891 E_bond = 2.7289 E_angle = 4.3942 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.5692 -E_coul = 14966.9904 E_long = -19649.7718 Press = -747.3597 -Volume = 11090.5070 -SHAKE stats (type/ave/delta) on step 182000 - 3 0.999931 1.46646e-05 - 4 109.47 0.00145182 ----------------- Step 182000 ----- CPU = 515.4055 (sec) ---------------- -TotEng = -3344.0330 KinEng = 667.4476 Temp = 307.5753 -PotEng = -4011.4807 E_bond = 3.6664 E_angle = 5.3966 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.1396 -E_coul = 14898.0227 E_long = -19649.7061 Press = -567.1677 -Volume = 11044.8466 -SHAKE stats (type/ave/delta) on step 183000 - 3 1.00002 1.18153e-05 - 4 109.47 0.000628352 ----------------- Step 183000 ----- CPU = 518.2471 (sec) ---------------- -TotEng = -3340.1773 KinEng = 665.2160 Temp = 306.5470 -PotEng = -4005.3933 E_bond = 2.1244 E_angle = 6.1628 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.7607 -E_coul = 14925.8553 E_long = -19648.2965 Press = -589.3159 -Volume = 10703.3279 -SHAKE stats (type/ave/delta) on step 184000 - 3 1.00005 8.52875e-06 - 4 109.47 0.000878587 ----------------- Step 184000 ----- CPU = 521.0532 (sec) ---------------- -TotEng = -3271.3435 KinEng = 695.4975 Temp = 320.5014 -PotEng = -3966.8409 E_bond = 3.1405 E_angle = 6.4107 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.9345 -E_coul = 14948.4673 E_long = -19651.7939 Press = -303.0966 -Volume = 10971.5940 -SHAKE stats (type/ave/delta) on step 185000 - 3 0.999964 5.35612e-06 - 4 109.47 0.000509102 ----------------- Step 185000 ----- CPU = 523.8909 (sec) ---------------- -TotEng = -3378.9136 KinEng = 639.0441 Temp = 294.4863 -PotEng = -4017.9577 E_bond = 2.4923 E_angle = 5.7079 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.6160 -E_coul = 14827.1779 E_long = -19647.9517 Press = 314.4065 -Volume = 10918.2679 -SHAKE stats (type/ave/delta) on step 186000 - 3 1.00011 8.69381e-06 - 4 109.47 0.000720818 ----------------- Step 186000 ----- CPU = 526.6461 (sec) ---------------- -TotEng = -3384.6295 KinEng = 662.6576 Temp = 305.3680 -PotEng = -4047.2871 E_bond = 5.9882 E_angle = 5.2242 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 803.0524 -E_coul = 14787.1593 E_long = -19648.7112 Press = 660.9131 -Volume = 10801.6208 -SHAKE stats (type/ave/delta) on step 187000 - 3 0.999985 1.1111e-05 - 4 109.47 0.00128569 ----------------- Step 187000 ----- CPU = 529.3975 (sec) ---------------- -TotEng = -3325.9669 KinEng = 611.5803 Temp = 281.8304 -PotEng = -3937.5472 E_bond = 2.1214 E_angle = 4.5050 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.5919 -E_coul = 14952.5713 E_long = -19650.3367 Press = 636.0016 -Volume = 10829.6709 -SHAKE stats (type/ave/delta) on step 188000 - 3 0.999962 6.23831e-06 - 4 109.47 0.000522223 ----------------- Step 188000 ----- CPU = 532.1564 (sec) ---------------- -TotEng = -3355.3212 KinEng = 648.9006 Temp = 299.0285 -PotEng = -4004.2219 E_bond = 3.8785 E_angle = 5.5144 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.7923 -E_coul = 14921.6145 E_long = -19651.0215 Press = -492.9051 -Volume = 10638.0611 -SHAKE stats (type/ave/delta) on step 189000 - 3 1 6.53175e-06 - 4 109.47 0.000566967 ----------------- Step 189000 ----- CPU = 535.0676 (sec) ---------------- -TotEng = -3345.9834 KinEng = 646.4622 Temp = 297.9048 -PotEng = -3992.4457 E_bond = 2.6449 E_angle = 4.5441 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.7523 -E_coul = 14906.5084 E_long = -19648.8954 Press = 175.1026 -Volume = 10652.1734 -SHAKE stats (type/ave/delta) on step 190000 - 3 1.00007 1.25712e-05 - 4 109.47 0.000909027 ----------------- Step 190000 ----- CPU = 538.0574 (sec) ---------------- -TotEng = -3389.1440 KinEng = 651.4490 Temp = 300.2028 -PotEng = -4040.5930 E_bond = 1.8689 E_angle = 6.2687 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.9913 -E_coul = 14827.5538 E_long = -19650.2756 Press = 134.3224 -Volume = 10900.1081 -SHAKE stats (type/ave/delta) on step 191000 - 3 0.999947 8.41908e-06 - 4 109.47 0.00126922 ----------------- Step 191000 ----- CPU = 540.9224 (sec) ---------------- -TotEng = -3359.0558 KinEng = 634.0611 Temp = 292.1900 -PotEng = -3993.1168 E_bond = 2.4072 E_angle = 5.8683 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.5481 -E_coul = 14942.8832 E_long = -19647.8237 Press = -1374.8003 -Volume = 11109.3614 -SHAKE stats (type/ave/delta) on step 192000 - 3 1.00001 6.21202e-06 - 4 109.47 0.000460176 ----------------- Step 192000 ----- CPU = 543.7399 (sec) ---------------- -TotEng = -3319.9059 KinEng = 652.8817 Temp = 300.8630 -PotEng = -3972.7876 E_bond = 2.4704 E_angle = 3.5686 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.1764 -E_coul = 14928.7105 E_long = -19650.7135 Press = 109.0262 -Volume = 11022.8011 -SHAKE stats (type/ave/delta) on step 193000 - 3 1.00013 5.65861e-06 - 4 109.47 0.000563803 ----------------- Step 193000 ----- CPU = 546.5804 (sec) ---------------- -TotEng = -3295.7079 KinEng = 679.8221 Temp = 313.2778 -PotEng = -3975.5300 E_bond = 4.0844 E_angle = 2.3172 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.8100 -E_coul = 14904.1830 E_long = -19647.9246 Press = 455.4750 -Volume = 10782.8661 -SHAKE stats (type/ave/delta) on step 194000 - 3 1.00005 4.98113e-06 - 4 109.47 0.000401885 ----------------- Step 194000 ----- CPU = 549.4132 (sec) ---------------- -TotEng = -3376.7680 KinEng = 641.2472 Temp = 295.5016 -PotEng = -4018.0152 E_bond = 2.3424 E_angle = 5.7868 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.0695 -E_coul = 14877.0642 E_long = -19651.2782 Press = -131.2522 -Volume = 10782.6826 -SHAKE stats (type/ave/delta) on step 195000 - 3 1.00007 1.39987e-05 - 4 109.47 0.00069633 ----------------- Step 195000 ----- CPU = 552.1554 (sec) ---------------- -TotEng = -3362.8654 KinEng = 668.9970 Temp = 308.2893 -PotEng = -4031.8624 E_bond = 4.5424 E_angle = 6.9179 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.4177 -E_coul = 14832.9975 E_long = -19649.7379 Press = 112.0881 -Volume = 10878.7038 -SHAKE stats (type/ave/delta) on step 196000 - 3 1.00004 5.57408e-06 - 4 109.47 0.000583297 ----------------- Step 196000 ----- CPU = 555.0298 (sec) ---------------- -TotEng = -3447.1820 KinEng = 635.9647 Temp = 293.0673 -PotEng = -4083.1467 E_bond = 3.5789 E_angle = 6.0902 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.2675 -E_coul = 14808.8109 E_long = -19650.8941 Press = -1245.3164 -Volume = 11115.2211 -SHAKE stats (type/ave/delta) on step 197000 - 3 0.999949 4.13293e-06 - 4 109.47 0.000396586 ----------------- Step 197000 ----- CPU = 557.8536 (sec) ---------------- -TotEng = -3341.9297 KinEng = 651.8944 Temp = 300.4080 -PotEng = -3993.8240 E_bond = 2.6928 E_angle = 4.4119 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.3438 -E_coul = 14914.2370 E_long = -19647.5095 Press = -207.5553 -Volume = 10753.9797 -SHAKE stats (type/ave/delta) on step 198000 - 3 1.00004 4.33362e-06 - 4 109.47 0.000367114 ----------------- Step 198000 ----- CPU = 560.7260 (sec) ---------------- -TotEng = -3411.6672 KinEng = 641.6373 Temp = 295.6814 -PotEng = -4053.3046 E_bond = 3.6284 E_angle = 3.8985 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.0359 -E_coul = 14845.3768 E_long = -19651.2441 Press = -326.6456 -Volume = 10627.0571 -SHAKE stats (type/ave/delta) on step 199000 - 3 1.00009 1.49957e-05 - 4 109.47 0.00115652 ----------------- Step 199000 ----- CPU = 563.5925 (sec) ---------------- -TotEng = -3357.5974 KinEng = 690.3107 Temp = 318.1112 -PotEng = -4047.9081 E_bond = 3.1013 E_angle = 7.4148 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.6235 -E_coul = 14855.9536 E_long = -19649.0013 Press = -1028.9898 -Volume = 11071.0615 -SHAKE stats (type/ave/delta) on step 200000 - 3 1 1.12024e-05 - 4 109.47 0.000821831 ----------------- Step 200000 ----- CPU = 566.3962 (sec) ---------------- -TotEng = -3399.9543 KinEng = 641.9649 Temp = 295.8323 -PotEng = -4041.9192 E_bond = 2.8489 E_angle = 3.4732 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 798.2726 -E_coul = 14801.9373 E_long = -19648.4511 Press = 741.0418 -Volume = 10670.3190 -Loop time of 566.396 on 8 procs for 200000 steps with 1089 atoms + estimated absolute RMS force accuracy = 0.0020317379 + estimated relative force accuracy = 6.1185184e-06 + using double precision FFTW3 + 3d grid and FFT values/proc = 5415 1152 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 5 5 5 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair lj/cut/coul/long, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (2) pair lj/cut/coul/long/soft, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) neighbor class addition, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +SHAKE stats (type/ave/delta/count) on step 0 + 3 1.00000 1.80042e-05 1080 + 4 109.470 0.00132295 360 +Per MPI rank memory allocation (min/avg/max) = 16.58 | 16.58 | 16.58 Mbytes +Step CPU TotEng KinEng PotEng E_vdwl E_coul E_long Temp Press Volume Density + 0 0 793.97042 972.9364 -178.96598 -201.63171 22008.569 -21986.091 448.35165 1600.3409 19438.038 0.56189244 + 1000 3.0524152 -3300.1906 639.33427 -3939.5249 711.14216 17658.2 -22309.665 294.62005 -1111.8216 11977.3 0.91189889 + 2000 5.9596115 -3376.7512 662.67942 -4039.4306 787.29505 17487.846 -22315.714 305.37804 361.04539 10987.353 0.99405991 + 3000 9.5989069 -3367.0895 674.07915 -4041.1687 762.29004 17506.546 -22311.008 310.6313 4.5474012 10941.957 0.998184 + 4000 13.678301 -3327.558 663.55668 -3991.1146 714.80658 17605.705 -22312.352 305.7823 -631.05435 10894.956 1.0024903 + 5000 16.761393 -3345.8606 667.87826 -4013.7388 681.8075 17620.962 -22317.478 307.77378 -1676.6373 10973.43 0.99532116 + 6000 19.366334 -3318.2926 658.91807 -3977.2107 730.58607 17599.121 -22308.954 303.64472 -420.21678 10924.207 0.99980588 + 7000 23.198642 -3376.8716 663.27385 -4040.1454 799.25932 17473.804 -22315.508 305.65197 732.39641 10840.255 1.0075489 + 8000 26.798412 -3402.5782 641.21433 -4043.7925 771.5068 17496.547 -22313.738 295.48643 -196.25136 11007.469 0.99224329 + 9000 30.006182 -3367.5417 642.56086 -4010.1026 760.0535 17542.744 -22313.876 296.10694 221.69003 10750.028 1.0160054 +SHAKE stats (type/ave/delta/count) on step 10000 + 3 0.999860 5.22560e-06 1080 + 4 109.470 0.000349863 360 + 10000 33.332087 -3300.4958 657.86363 -3958.3594 740.48383 17610.265 -22310.541 303.15881 755.2296 10618.478 1.0285925 + 11000 37.761676 -3275.4841 677.96856 -3953.4527 726.50278 17626.165 -22308.382 312.42363 -164.89361 10927.678 0.99948831 + 12000 42.119563 -3340.7153 659.41546 -4000.1308 696.22775 17615.655 -22314.175 303.87393 -1207.4608 10921.8 1.0000262 + 13000 46.478634 -3427.6059 620.22914 -4047.8351 709.64878 17552.994 -22312.981 285.81596 -1035.0421 10629.745 1.0275022 + 14000 50.801176 -3337.1829 665.59868 -4002.7816 712.89436 17596.132 -22314.129 306.7233 -845.44525 10967.773 0.99583452 + 15000 55.090407 -3369.9917 654.10052 -4024.0922 742.11955 17546.566 -22314.264 301.42468 -523.56047 10979.235 0.99479489 + 16000 58.89767 -3322.5222 644.56492 -3967.0871 713.31317 17633.773 -22315.906 297.03046 -686.85569 11065.657 0.98702562 + 17000 62.428647 -3355.9317 676.74651 -4032.6782 807.81514 17471.687 -22315.092 311.86048 1058.4779 10831.473 1.0083658 + 18000 66.290523 -3409.2137 642.64581 -4051.8595 808.22839 17451.239 -22314.301 296.14609 384.70944 10978.523 0.99485943 + 19000 70.458013 -3355.0401 676.97131 -4032.0114 813.03521 17468.223 -22315.39 311.96407 1311.7319 10707.331 1.0200569 +SHAKE stats (type/ave/delta/count) on step 20000 + 3 1.00006 1.02101e-05 1080 + 4 109.470 0.00122325 360 + 20000 74.731048 -3370.6418 654.48242 -4025.1242 723.58493 17564.774 -22316.027 301.60067 -976.66463 11031.594 0.99007335 + 21000 78.625733 -3337.2315 670.94119 -4008.1727 737.13639 17562.853 -22309.985 309.18525 -405.66776 11056.013 0.98788659 + 22000 82.985701 -3352.952 635.88521 -3988.8372 817.782 17505.138 -22313.315 293.03065 1380.4337 10821.318 1.0093121 + 23000 87.283302 -3352.6259 646.23879 -3998.8647 735.64683 17574.463 -22312.227 297.80181 -213.3715 10822.232 1.0092268 + 24000 91.59322 -3347.1672 663.12266 -4010.2899 734.92247 17565.022 -22313.287 305.58229 -510.00988 10899.517 1.0020707 + 25000 95.938318 -3334.295 670.2648 -4004.5598 743.10932 17563.691 -22314.69 308.87356 -92.53516 10863.095 1.0054305 + 26000 100.24945 -3332.3033 623.22939 -3955.5327 733.29633 17617.866 -22309.656 287.19855 -218.30865 10821.139 1.0093288 + 27000 103.25291 -3397.5853 640.9491 -4038.5344 840.81977 17429.092 -22309.651 295.3642 1392.9162 10840.781 1.0075 + 28000 107.08249 -3350.2382 645.32304 -3995.5612 782.31247 17533.07 -22314.323 297.37981 513.53439 10833.697 1.0081588 + 29000 111.5622 -3358.342 673.30611 -4031.6482 790.19093 17489.274 -22312.888 310.27506 1169.8887 10536.689 1.0365767 +SHAKE stats (type/ave/delta/count) on step 30000 + 3 1.00013 7.55567e-06 1080 + 4 109.470 0.000842700 360 + 30000 115.97252 -3329.5232 672.47141 -4001.9946 743.30663 17566.093 -22313.105 309.89041 108.25011 10725.435 1.0183351 + 31000 120.15417 -3390.2649 631.44812 -4021.713 784.71951 17502.877 -22311.682 290.98593 246.26171 10968.58 0.99576127 + 32000 124.40512 -3394.2733 641.87685 -4036.1501 788.69399 17486.777 -22312.876 295.79173 427.51303 10754.362 1.015596 + 33000 128.62807 -3341.4213 650.61696 -3992.0382 763.19866 17557.678 -22315.426 299.81938 539.66958 10683.883 1.0222957 + 34000 132.84729 -3394.6827 638.92324 -4033.6059 833.43149 17442.125 -22311.505 294.43064 1703.8485 10609.894 1.0294247 + 35000 137.13932 -3353.2286 643.871 -3997.0996 728.37018 17583.253 -22310.988 296.71068 -691.02081 10908.542 1.0012417 + 36000 141.47578 -3389.1334 648.67956 -4037.813 765.94954 17506.347 -22313.808 298.92658 -92.399079 10758.126 1.0152406 + 37000 145.70863 -3331.1731 662.06342 -3993.2365 770.92855 17540.387 -22307.447 305.09417 293.0151 10972.054 0.99544593 + 38000 149.91894 -3307.7933 662.12554 -3969.9188 723.76332 17615.399 -22314.581 305.1228 -31.307872 10795.711 1.0117062 + 39000 154.22873 -3355.8465 647.19068 -4003.0372 724.59312 17580.227 -22312.351 298.24047 -595.8006 10899.92 1.0020336 +SHAKE stats (type/ave/delta/count) on step 40000 + 3 1.00008 8.84209e-06 1080 + 4 109.470 0.000671425 360 + 40000 158.20398 -3408.0703 631.19833 -4039.2686 717.38559 17552.189 -22311.958 290.87082 -1014.3858 10816.668 1.0097459 + 41000 162.48151 -3380.4405 634.22382 -4014.6643 747.26212 17549.838 -22313.845 292.26504 -220.74439 10885.403 1.00337 + 42000 166.70412 -3333.3329 664.09948 -3997.4324 764.85803 17543.625 -22310.303 306.03244 -50.741753 10949.97 0.9974536 + 43000 170.67086 -3404.9758 657.07514 -4062.051 760.35328 17489.681 -22316.333 302.79546 -183.09643 10890.29 1.0029197 + 44000 174.86851 -3379.7189 634.34344 -4014.0623 715.67512 17582.007 -22314.708 292.32016 -1331.3505 11072.278 0.98643538 + 45000 179.12098 -3384.4398 638.09516 -4022.535 766.72846 17523.366 -22315.313 294.04904 142.66983 10820.725 1.0093674 + 46000 183.36589 -3373.1925 628.94125 -4002.1338 793.21523 17514.385 -22313.379 289.83071 881.83342 10729.237 1.0179742 + 47000 187.65336 -3415.8594 635.16246 -4051.0218 733.09035 17526.131 -22314.396 292.69759 -839.11766 10882.566 1.0036316 + 48000 191.88956 -3416.1115 611.02148 -4027.133 767.59791 17516.905 -22314.579 281.57286 582.79354 10589.076 1.0314485 + 49000 196.14047 -3334.4781 658.09454 -3992.5726 750.17513 17566.764 -22312.348 303.26522 -273.45885 10958.227 0.99670201 +SHAKE stats (type/ave/delta/count) on step 50000 + 3 0.999989 1.04795e-05 1080 + 4 109.470 0.000915881 360 + 50000 200.35086 -3405.7118 605.64998 -4011.3618 773.42607 17528.13 -22316.478 279.09755 292.2708 10705.079 1.0202714 + 51000 204.6379 -3379.2351 634.30654 -4013.5416 801.84546 17494.397 -22314.668 292.30316 1084.201 10702.748 1.0204937 + 52000 208.89012 -3408.8912 646.60828 -4055.4995 821.11248 17434.409 -22314.039 297.97209 1429.1908 10561.348 1.0341565 + 53000 213.0369 -3371.8094 685.05263 -4056.8621 763.79993 17488.921 -22313.641 315.68813 335.45405 10617.033 1.0287325 + 54000 217.33314 -3385.184 640.66045 -4025.8444 704.35334 17580.14 -22315.037 295.23119 -1130.8201 10761.959 1.014879 + 55000 221.60432 -3337.8158 646.66707 -3984.4829 755.50614 17568.423 -22313.028 297.99918 672.32402 10585.372 1.0318094 + 56000 225.84831 -3400.08 647.41048 -4047.4905 789.14544 17475.881 -22315.973 298.34176 350.86357 10811.431 1.0102351 + 57000 230.0239 -3368.1171 656.88455 -4025.0016 805.86838 17476.233 -22312.57 302.70763 955.88072 10858.999 1.0058098 + 58000 234.16652 -3364.6475 639.00442 -4003.652 779.22126 17525.347 -22312.536 294.46805 577.55666 10811.315 1.0102459 + 59000 238.4466 -3429.272 607.81516 -4037.0872 765.32654 17506.917 -22312.715 280.09532 411.99987 10472.985 1.0428819 +SHAKE stats (type/ave/delta/count) on step 60000 + 3 0.999944 3.56212e-06 1080 + 4 109.470 0.000386798 360 + 60000 242.71928 -3360.9785 666.26026 -4027.2387 754.24201 17531.36 -22315.144 307.02818 542.28111 10603.56 1.0300396 + 61000 247.00168 -3358.1045 653.65928 -4011.7637 756.59369 17538.263 -22311.694 301.22135 373.93992 10644.443 1.0260835 + 62000 251.17091 -3359.909 649.1433 -4009.0523 787.53552 17512.023 -22312.266 299.14028 1049.3962 10725.251 1.0183526 + 63000 255.40097 -3357.392 685.89338 -4043.2854 796.93532 17467.119 -22310.815 316.07557 675.58249 10849.21 1.0067172 + 64000 259.75238 -3358.0087 657.77424 -4015.7829 776.96689 17517.589 -22314.348 303.11762 387.97125 10857.08 1.0059875 + 65000 263.8992 -3326.1703 668.29926 -3994.4696 738.59177 17578.043 -22313.995 307.96779 -213.70318 10815.854 1.0098219 + 66000 268.08178 -3400.8505 662.72066 -4063.5712 690.53634 17555.434 -22316.149 305.39704 -1920.4007 10943.02 0.99808708 + 67000 272.13763 -3403.3711 702.8911 -4106.2622 782.92854 17420.512 -22315.187 323.90851 154.05778 10673.694 1.0232715 + 68000 276.29155 -3398.2647 617.28123 -4015.5459 754.60523 17537.212 -22312.634 284.4575 -188.11182 10927.775 0.99947946 + 69000 280.59574 -3337.7745 639.32405 -3977.0985 759.29482 17574.764 -22315.205 294.61534 296.95985 10970.687 0.99557 +SHAKE stats (type/ave/delta/count) on step 70000 + 3 0.999916 4.33243e-06 1080 + 4 109.470 0.000368064 360 + 70000 284.84858 -3328.5722 663.16441 -3991.7366 838.7168 17478.234 -22312.371 305.60153 1858.4053 10730.689 1.0178365 + 71000 288.96982 -3336.8075 632.59462 -3969.4022 721.34557 17618.26 -22313.71 291.51426 -485.12472 10915.202 1.0006307 + 72000 292.86122 -3372.9836 633.94061 -4006.9242 789.81872 17513.962 -22315.329 292.13453 798.73089 10780.247 1.0131574 + 73000 296.0396 -3339.3818 654.51208 -3993.8939 752.75711 17558.613 -22310.988 301.61434 -100.71711 10936.077 0.99872075 + 74000 300.18364 -3379.1308 640.734 -4019.8648 735.38166 17553.706 -22313.875 295.26508 -389.56107 10809.212 1.0104425 + 75000 304.50676 -3381.0184 684.74961 -4065.768 830.524 17411.577 -22313.826 315.5485 1554.9939 10656.731 1.0249003 + 76000 308.77905 -3326.5634 670.98264 -3997.5461 694.27561 17617.307 -22314.657 309.20436 -946.42748 10871.092 1.0046909 + 77000 313.03863 -3384.0803 655.38741 -4039.4677 706.1512 17566.284 -22316.466 302.01771 -1338.0491 11006.129 0.99236405 + 78000 317.25955 -3383.662 629.88433 -4013.5464 768.72095 17523.544 -22313.939 290.2653 307.79497 10890.947 1.0028592 + 79000 321.47464 -3315.5754 652.37691 -3967.9523 737.01221 17599.861 -22313.462 300.6304 -577.60038 11049.18 0.98849752 +SHAKE stats (type/ave/delta/count) on step 80000 + 3 1.00003 8.86345e-06 1080 + 4 109.470 0.000872148 360 + 80000 325.75233 -3346.6562 641.33001 -3987.9862 758.65939 17561.993 -22314.188 295.53973 228.86301 10833.877 1.008142 + 81000 329.95741 -3352.7753 663.88721 -4016.6625 791.65766 17503.003 -22317.392 305.93462 369.53927 10909.866 1.0011201 + 82000 334.21301 -3375.0599 651.60291 -4026.6628 765.87638 17511.155 -22310.336 300.27373 254.52107 10840.431 1.0075325 + 83000 337.96697 -3352.3263 655.52411 -4007.8504 760.55586 17540.869 -22315.553 302.08071 870.50484 10579.945 1.0323387 + 84000 342.10684 -3340.1973 671.65652 -4011.8538 698.30558 17596.471 -22314.185 309.5149 -908.66182 10714.444 1.0193797 + 85000 346.39373 -3336.8023 639.00281 -3975.8051 733.77077 17596.591 -22314.314 294.46731 -330.76692 10916.41 1.0005201 + 86000 350.70137 -3419.7187 652.70466 -4072.4233 746.97823 17489.025 -22316.042 300.78144 -86.981201 10572.153 1.0330995 + 87000 355.05063 -3322.5133 664.41521 -3986.9285 749.03153 17570.293 -22314.196 306.17793 -27.619453 10981.829 0.99455989 + 88000 359.31676 -3345.2094 648.61432 -3993.8237 714.94782 17595.154 -22313.023 298.89651 -1348.3391 11015.613 0.99150963 + 89000 363.71933 -3377.7344 649.88753 -4027.6219 747.8202 17535.391 -22317.657 299.48324 209.96834 10821.465 1.0092983 +SHAKE stats (type/ave/delta/count) on step 90000 + 3 0.999955 1.16511e-05 1080 + 4 109.470 0.000982451 360 + 90000 368.0071 -3363.739 685.48371 -4049.2227 731.54305 17528.508 -22313.641 315.88678 -1241.212 11227.137 0.97282919 + 91000 371.842 -3321.1475 657.76125 -3978.9087 715.68964 17616.034 -22317.973 303.11163 -454.01622 10869.357 1.0048513 + 92000 375.9298 -3323.8803 646.55648 -3970.4368 764.39738 17574.695 -22314.881 297.94822 899.02976 10644.844 1.0260448 + 93000 379.99379 -3401.0218 633.06957 -4034.0914 729.87916 17548.092 -22315.948 291.73313 -353.41692 10676.061 1.0230447 + 94000 384.27653 -3374.2231 624.8233 -3999.0464 753.96264 17557.057 -22313.546 287.93306 -461.12729 11042.685 0.98907892 + 95000 388.60609 -3298.6684 667.59331 -3966.2617 738.81741 17606.028 -22315.582 307.64248 114.43443 11008.107 0.99218574 + 96000 392.99546 -3378.3706 629.59222 -4007.9629 787.41575 17512.317 -22312.414 290.13069 747.53444 10733.563 1.0175639 + 97000 396.65142 -3380.722 653.28601 -4034.008 822.07512 17454.463 -22316.475 301.04934 1198.774 10796.804 1.0116037 + 98000 400.75568 -3355.6986 642.73642 -3998.435 780.62516 17534.056 -22317.454 296.18784 738.61094 10863.69 1.0053754 + 99000 405.00264 -3320.635 669.73874 -3990.3737 808.22188 17513.709 -22317.139 308.63114 1342.8637 10804.108 1.0109198 +SHAKE stats (type/ave/delta/count) on step 100000 + 3 0.999907 5.53748e-06 1080 + 4 109.470 0.000492243 360 + 100000 409.1613 -3379.1288 637.07131 -4016.2001 809.21588 17483.868 -22315.827 293.57723 1123.6879 10731.487 1.0177608 + 101000 413.41952 -3326.3461 645.6819 -3972.028 716.45813 17621.375 -22316.344 297.54519 -770.02399 10894.216 1.0025583 + 102000 417.66489 -3356.1916 646.87936 -4003.071 784.47825 17518.631 -22314.921 298.09701 1098.5509 10574.686 1.0328522 + 103000 421.7786 -3381.419 647.40035 -4028.8194 766.61764 17513.229 -22313.354 298.33709 128.84441 10747.346 1.016259 + 104000 425.99381 -3387.7396 649.99684 -4037.7365 772.20763 17499.733 -22312.532 299.53361 218.37699 10665.363 1.0240708 + 105000 430.20474 -3412.4805 625.33306 -4037.8136 779.45315 17494.366 -22317.374 288.16797 -51.302187 10989.368 0.99387761 + 106000 434.50313 -3370.9314 633.14882 -4004.0802 705.76397 17602.705 -22316.918 291.76966 -1125.509 10788.972 1.0123381 + 107000 438.72955 -3375.706 644.89735 -4020.6033 774.12045 17515.57 -22314.252 297.18365 208.48181 10894.481 1.0025339 + 108000 442.4809 -3392.3969 625.01762 -4017.4146 725.2119 17564.769 -22314.484 288.02261 -656.03057 10777.962 1.0133722 + 109000 445.7543 -3336.9327 642.73182 -3979.6645 727.34604 17604.163 -22314.927 296.18572 -169.73379 10734.66 1.0174599 +SHAKE stats (type/ave/delta/count) on step 110000 + 3 0.999958 1.46068e-05 1080 + 4 109.470 0.00156608 360 + 110000 449.76456 -3418.9203 630.67977 -4049.6001 725.16294 17529.612 -22311.465 290.63186 -841.70585 10685.715 1.0221203 + 111000 454.0913 -3338.4518 681.72996 -4020.1818 751.77956 17536.175 -22314.67 314.15697 298.68303 10733.342 1.0175849 + 112000 458.22548 -3321.2259 647.05007 -3968.276 780.81855 17553.28 -22310.439 298.17567 768.50566 10871.395 1.0046628 + 113000 462.51406 -3324.0148 665.85949 -3989.8743 711.73891 17605.12 -22316.797 306.84349 -358.01643 10722.717 1.0185932 + 114000 466.68553 -3411.8415 647.10972 -4058.9512 723.99812 17526.441 -22315.297 298.20316 -832.10711 10723.232 1.0185443 + 115000 471.02203 -3389.5568 690.55297 -4080.1097 805.58046 17425.555 -22315.281 318.22282 761.17043 10648.749 1.0256685 + 116000 475.27169 -3330.3085 680.58102 -4010.8895 681.99802 17617.744 -22315.784 313.62751 -1537.4523 10979.175 0.99480032 + 117000 479.52084 -3388.8848 675.01295 -4063.8977 802.81085 17436.83 -22312.953 311.06162 656.53075 10728.845 1.0180114 + 118000 483.68493 -3380.7744 644.08813 -4024.8625 742.41248 17541.86 -22313.739 296.81074 124.31252 10681.443 1.0225292 + 119000 488.01352 -3305.1595 670.78451 -3975.944 742.15081 17588.281 -22314.243 309.11305 -92.347717 10995.422 0.99333037 +SHAKE stats (type/ave/delta/count) on step 120000 + 3 1.00000 4.74106e-06 1080 + 4 109.470 0.000497983 360 + 120000 492.17518 -3377.274 635.63503 -4012.909 745.55355 17549.943 -22315.962 292.91536 149.87249 10763.401 1.0147431 + 121000 496.42477 -3401.5208 622.49295 -4024.0138 727.0491 17554.872 -22314.298 286.85918 -891.63088 10808.157 1.0105411 + 122000 500.57298 -3372.4346 630.32765 -4002.7622 749.7983 17553.66 -22313.201 290.4696 181.07348 10618.033 1.0286356 + 123000 503.74827 -3340.5839 627.7153 -3968.2992 771.62853 17567.616 -22313.608 289.26576 622.10207 10868.665 1.0049153 + 124000 507.56519 -3342.7999 658.51076 -4001.3106 750.53325 17552.867 -22313.913 303.45702 79.26187 10700.54 1.0207043 + 125000 511.80209 -3373.7279 637.05181 -4010.7797 747.33446 17550.331 -22314.248 293.56824 -310.46759 11002.744 0.99266937 + 126000 515.96011 -3369.0202 663.09514 -4032.1154 749.49654 17529.437 -22317.421 305.56961 -167.7698 10729.731 1.0179274 + 127000 520.37414 -3338.8148 629.15621 -3967.971 757.92059 17574.534 -22310.425 289.92977 398.94657 10799.735 1.0113291 + 128000 524.72468 -3391.1894 647.92004 -4039.1094 776.29355 17493.662 -22317.201 298.57657 257.64635 10759.364 1.0151238 + 129000 529.08384 -3427.856 629.84651 -4057.7025 812.19617 17440.237 -22316.371 290.24787 547.30215 10956.976 0.99681584 +SHAKE stats (type/ave/delta/count) on step 130000 + 3 0.999991 5.26714e-06 1080 + 4 109.470 0.000420678 360 + 130000 533.45405 -3404.5935 639.62949 -4044.223 806.81825 17457.361 -22315.36 294.7561 710.92096 10846.002 1.007015 + 131000 537.88579 -3309.051 654.61335 -3963.6644 753.85956 17590.32 -22315.303 301.66101 737.95758 10648.344 1.0257076 + 132000 542.17777 -3304.5124 686.06059 -3990.573 716.05037 17599.685 -22312.743 316.15263 -479.34389 11016.27 0.99145057 + 133000 546.48513 -3350.4459 647.00954 -3997.4554 759.95988 17550.822 -22314.965 298.157 90.953212 10847.988 1.0068307 + 134000 550.75368 -3310.4268 654.84748 -3965.2743 678.00057 17663.388 -22312.621 301.7689 -1371.0638 11136.216 0.98077178 + 135000 555.02274 -3324.4348 633.35139 -3957.7862 704.56813 17644.762 -22314.734 291.863 -729.39171 10919.669 1.0002214 + 136000 559.33736 -3385.8694 636.62525 -4022.4946 731.46602 17555.04 -22315.172 293.37167 -412.08521 10851.285 1.0065247 + 137000 563.44175 -3306.6364 652.70971 -3959.3461 783.91194 17565.839 -22314.436 300.78376 799.07297 10813.32 1.0100586 + 138000 567.5057 -3352.8506 644.09762 -3996.9482 764.69817 17545.799 -22315.219 296.81512 -51.958642 11058.722 0.98764455 + 139000 571.46725 -3374.4739 673.9423 -4048.4162 802.03336 17455.899 -22313.903 310.56824 730.0661 10920.81 1.0001169 +SHAKE stats (type/ave/delta/count) on step 140000 + 3 0.999970 6.84818e-06 1080 + 4 109.470 0.000601798 360 + 140000 575.30027 -3331.9174 667.09072 -3999.0081 718.54881 17595.887 -22317.132 307.41087 -691.15946 10812.397 1.0101448 + 141000 578.92285 -3333.4055 636.43736 -3969.8428 743.28406 17594.341 -22317.085 293.28509 5.614416 10972.499 0.9954056 + 142000 583.16212 -3416.7409 641.93205 -4058.673 741.60133 17507.66 -22317.612 295.81717 -652.40848 10684.518 1.0222349 + 143000 587.48467 -3370.8275 640.95318 -4011.7807 786.00096 17502.94 -22312.728 295.36609 709.43779 10811.657 1.0102139 + 144000 591.77897 -3398.7505 621.60939 -4020.3599 796.80831 17483.538 -22313.058 286.45202 685.37056 10706.568 1.0201296 + 145000 596.00437 -3413.3399 642.87996 -4056.2198 791.97674 17459.768 -22314.709 296.25399 230.33609 11119.471 0.98224878 + 146000 599.61806 -3359.094 651.39236 -4010.4864 788.18897 17509.784 -22316.249 300.1767 505.63753 10787.755 1.0124522 + 147000 603.60212 -3361.8144 634.34941 -3996.1638 747.47891 17559.921 -22311.413 292.32291 223.89823 10803.722 1.010956 + 148000 607.9302 -3280.3082 678.5493 -3958.8575 705.21274 17641.826 -22313.582 312.69125 -660.22848 10882.947 1.0035964 + 149000 612.37016 -3435.307 610.78568 -4046.0927 752.69304 17509.35 -22315.76 281.4642 -1026.2697 11235.677 0.97208976 +SHAKE stats (type/ave/delta/count) on step 150000 + 3 1.00005 1.12924e-05 1080 + 4 109.470 0.00108199 360 + 150000 616.62362 -3390.2989 655.90452 -4046.2035 821.0517 17441.591 -22315.07 302.25601 981.69651 10971.048 0.99553728 + 151000 620.13804 -3398.7445 647.07568 -4045.8202 775.14582 17489.437 -22315.581 298.18747 -164.89353 10822.759 1.0091777 + 152000 623.36984 -3382.067 636.69158 -4018.7586 795.78608 17489.608 -22313.278 293.40224 1072.5766 10929.671 0.99930606 + 153000 627.03867 -3335.6538 635.21979 -3970.8736 728.72843 17612.192 -22316.915 292.724 -357.8773 10903.509 1.0017039 + 154000 630.25923 -3368.797 685.4878 -4054.2848 760.9996 17494.276 -22316.242 315.88867 -351.69682 10859.246 1.0057868 + 155000 634.08394 -3356.0846 662.68125 -4018.7658 795.11895 17492.068 -22313.584 305.37888 640.80087 10862.388 1.0054959 + 156000 638.02558 -3395.2825 649.73233 -4045.0148 788.10041 17475.008 -22315.17 299.41172 403.28473 10954.126 0.99707511 + 157000 642.12841 -3357.6385 627.76844 -3985.4069 737.01089 17585.153 -22316.664 289.29025 -69.270382 10739.367 1.017014 + 158000 645.77844 -3345.6959 673.0837 -4018.7796 799.08545 17487.915 -22315.17 310.17257 857.42829 10799.563 1.0113453 + 159000 648.46757 -3420.313 645.08056 -4065.3935 772.46793 17463.525 -22314.571 297.26808 158.41633 10620.073 1.028438 +SHAKE stats (type/ave/delta/count) on step 160000 + 3 0.999895 4.45080e-06 1080 + 4 109.470 0.000364200 360 + 160000 652.25053 -3332.3761 636.03364 -3968.4098 712.72567 17622.773 -22311.053 293.09905 -724.9172 10888.267 1.0031061 + 161000 656.32492 -3353.4814 637.1959 -3990.6773 774.257 17536.15 -22308.757 293.63464 647.48974 10818.479 1.009577 + 162000 659.75678 -3376.9258 657.69241 -4034.6182 831.51172 17435.91 -22311.663 303.07991 997.01751 10895.326 1.0024562 + 163000 663.0625 -3339.5607 646.5815 -3986.1422 779.26971 17539.746 -22312.381 297.95975 336.29077 10924.65 0.99976534 + 164000 666.26292 -3395.4429 646.54844 -4041.9913 799.08724 17464.555 -22314.82 297.94451 602.49554 10819.818 1.009452 + 165000 669.66464 -3350.0015 636.9097 -3986.9112 769.99729 17549.754 -22312.001 293.50275 446.39901 10925.409 0.99969593 + 166000 672.35574 -3289.547 653.3121 -3942.8591 757.0573 17601.149 -22309.639 301.06136 206.46443 11018.769 0.99122564 + 167000 675.46862 -3373.8905 658.49429 -4032.3848 787.27983 17485.983 -22313.392 303.44943 178.25566 11037.431 0.98954977 + 168000 679.51887 -3329.5745 679.04222 -4008.6167 766.3928 17536.593 -22315.526 312.9184 398.37614 10760.589 1.0150082 + 169000 682.66962 -3310.3008 650.48051 -3960.7813 744.25818 17599.931 -22313.033 299.7565 -267.68377 11132.261 0.98112028 +SHAKE stats (type/ave/delta/count) on step 170000 + 3 1.00001 3.51796e-06 1080 + 4 109.470 0.000358378 360 + 170000 685.33278 -3319.1333 671.06336 -3990.1967 725.92994 17592.209 -22314.101 309.24155 97.432748 10758.584 1.0151974 + 171000 688.5539 -3334.2914 693.18136 -4027.4728 802.70835 17476.168 -22310.315 319.43404 775.29388 10850.725 1.0065767 + 172000 692.58723 -3337.9623 639.43401 -3977.3963 737.32029 17587.725 -22309.115 294.66602 -14.139084 10895.615 1.0024296 + 173000 695.67623 -3351.6976 651.32706 -4003.0246 738.88287 17564.623 -22314.485 300.14661 -777.92789 11047.561 0.98864237 + 174000 698.54102 -3333.2098 630.74778 -3963.9576 691.97401 17648.55 -22312.449 290.6632 -483.30753 10663.136 1.0242847 + 175000 702.0729 -3417.4975 636.70792 -4054.2054 792.6944 17459.423 -22313.863 293.40977 230.88591 10812.507 1.0101346 + 176000 705.6927 -3345.3018 666.74221 -4012.044 742.55035 17546.624 -22310.181 307.25027 -772.68416 11106.878 0.98336246 + 177000 709.60498 -3358.5634 666.17613 -4024.7395 748.84114 17535.418 -22314.683 306.98941 -177.99133 10941.827 0.99819592 + 178000 713.7446 -3413.9574 639.39507 -4053.3525 798.894 17455.216 -22313 294.64807 701.67193 10839.692 1.0076012 + 179000 717.0291 -3418.8753 622.60751 -4041.4828 824.18877 17441.47 -22314.188 286.91197 965.06211 10884.398 1.0034626 +SHAKE stats (type/ave/delta/count) on step 180000 + 3 1.00005 8.31961e-06 1080 + 4 109.470 0.000688059 360 + 180000 720.83242 -3420.4569 623.03644 -4043.4933 789.16174 17474.869 -22313.987 287.10963 153.74206 10738.871 1.017061 + 181000 724.77967 -3365.0247 656.84842 -4021.8731 746.91947 17537.283 -22312.222 302.69098 -132.04244 10825.334 1.0089376 + 182000 728.55006 -3379.0996 658.5626 -4037.6622 753.17848 17520.689 -22315.651 303.48092 -308.96379 10780.078 1.0131732 + 183000 731.97468 -3388.2145 644.50941 -4032.7239 748.50783 17529.879 -22316.17 297.00488 -745.98994 10962.357 0.99632648 + 184000 736.11807 -3294.4619 680.16572 -3974.6276 725.98582 17602.879 -22309.925 313.43613 -341.2332 10939.62 0.99839726 + 185000 739.852 -3405.1591 611.71376 -4016.8729 801.21576 17489.423 -22315.657 281.89188 622.18862 10838.298 1.0077308 + 186000 744.05019 -3353.869 677.34077 -4031.2098 731.34532 17547.354 -22316.331 312.13433 -438.92439 10805.21 1.0108167 + 187000 747.66772 -3411.1779 634.8387 -4046.0166 755.70886 17506.464 -22316.054 292.54839 -601.96961 10814.784 1.0099218 + 188000 751.93383 -3327.0099 668.32855 -3995.3385 674.90121 17639.189 -22315.095 307.98129 -1741.4967 11126.6 0.98161939 + 189000 756.12057 -3303.6984 678.00881 -3981.7072 782.73866 17543.392 -22314.833 312.44218 605.86538 11071.416 0.98651217 +SHAKE stats (type/ave/delta/count) on step 190000 + 3 1.00011 8.40288e-06 1080 + 4 109.470 0.00110817 360 + 190000 760.25745 -3398.5909 656.78171 -4055.3726 707.98778 17544.713 -22313.374 302.66024 -1247.2821 10912.415 1.0008863 + 191000 764.18229 -3379.0588 674.06349 -4053.1223 774.49573 17480.215 -22315.865 310.62408 146.06212 10793.537 1.0119099 + 192000 767.59673 -3377.3368 668.02518 -4045.3619 762.18157 17502.175 -22316.691 307.84149 -236.87468 10831.405 1.0083721 + 193000 771.27328 -3405.2027 636.10259 -4041.3053 770.55208 17496.057 -22312.999 293.13082 173.05576 10629.831 1.0274939 + 194000 775.52283 -3350.1746 683.74561 -4033.9202 748.81766 17526.181 -22316.795 315.08583 -10.673985 10702.203 1.0205457 + 195000 779.19936 -3330.5834 659.48626 -3990.0696 703.96183 17607.325 -22310.565 303.90656 -854.26013 10953.245 0.99715534 + 196000 783.46097 -3381.1174 654.79277 -4035.9102 769.55144 17504.758 -22317.236 301.74369 301.03667 10764.79 1.0146122 + 197000 787.58985 -3356.732 644.7301 -4001.4621 761.7726 17544.608 -22316.068 297.10658 338.5254 10686.13 1.0220807 + 198000 791.91392 -3406.9313 668.54116 -4075.4725 779.38519 17458.959 -22318.015 308.07926 134.57429 10708.349 1.0199599 + 199000 796.11785 -3356.77 644.15677 -4000.9268 733.23271 17572.525 -22312.786 296.84237 -698.20696 10953.719 0.99711224 +SHAKE stats (type/ave/delta/count) on step 200000 + 3 1.00005 3.69605e-06 1080 + 4 109.470 0.000377611 360 + 200000 800.35927 -3423.5366 625.7323 -4049.2689 813.19759 17443.921 -22313.969 288.35195 556.33506 10934.774 0.99883975 +Loop time of 800.359 on 12 procs for 200000 steps with 1089 atoms -Pair time (%) = 269.98 (47.6663) -Bond time (%) = 0.218354 (0.0385515) -Kspce time (%) = 109.687 (19.3658) -Neigh time (%) = 38.9753 (6.88128) -Comm time (%) = 49.7446 (8.78265) -Outpt time (%) = 0.0102769 (0.00181444) -Other time (%) = 97.7802 (17.2636) +Performance: 43.181 ns/day, 0.556 hours/ns, 249.888 timesteps/s +91.3% CPU use with 12 MPI tasks x 1 OpenMP threads -FFT time (% of Kspce) = 21.2681 (19.3898) -FFT Gflps 3d (1d only) = 5.15683 33.005 +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 222.45 | 250.79 | 278.82 | 92.4 | 31.33 +Bond | 0.21893 | 0.32215 | 0.47516 | 15.7 | 0.04 +Kspace | 256.28 | 284.76 | 312.59 | 86.6 | 35.58 +Neigh | 40.814 | 40.918 | 41.004 | 0.9 | 5.11 +Comm | 64.501 | 69.824 | 74.523 | 48.3 | 8.72 +Output | 0.012321 | 0.012748 | 0.01687 | 1.1 | 0.00 +Modify | 136.74 | 142.94 | 149.79 | 45.2 | 17.86 +Other | | 10.79 | | | 1.35 -Nlocal: 136.125 ave 145 max 128 min -Histogram: 2 0 0 1 1 1 1 1 0 1 -Nghost: 4244.12 ave 4314 max 4165 min -Histogram: 1 0 1 0 2 1 0 1 1 1 -Neighs: 50184.2 ave 54159 max 46164 min -Histogram: 2 1 0 0 1 1 0 0 1 2 +Nlocal: 90.7500 ave 102 max 80 min +Histogram: 1 0 1 2 3 1 3 0 0 1 +Nghost: 3767.42 ave 3823 max 3690 min +Histogram: 2 0 1 0 1 1 3 0 2 2 +Neighs: 32176.0 ave 37519 max 29483 min +Histogram: 2 2 2 2 1 1 1 0 0 1 + +Total # of neighbors = 386112 +Ave neighs/atom = 354.55647 +Ave special neighs/atom = 2.0495868 +Neighbor list builds = 16471 +Dangerous builds = 2628 -Total # of neighbors = 401474 -Ave neighs/atom = 368.663 -Ave special neighs/atom = 2.04959 -Neighbor list builds = 16521 -Dangerous builds = 2629 reset_timestep 0 variable dlambda equal 1.0 @@ -1930,34 +419,24 @@ variable dqC equal 0.48*v_dlambda-0.24*(1.0-v_dlambda) variable dqH equal 0.06*(1.0-v_dlambda) variable dqF equal -0.12*v_dlambda -compute cFEP all fep ${temp} pair lj/cut/coul/long/soft lambda 2 4*5 v_minusdl pair lj/cut/coul/long/soft lambda 3 4*5 v_dlambda atom charge 1 v_dqC atom charge 2 v_dqH atom charge 3 v_dqF -compute cFEP all fep 300 pair lj/cut/coul/long/soft lambda 2 4*5 v_minusdl pair lj/cut/coul/long/soft lambda 3 4*5 v_dlambda atom charge 1 v_dqC atom charge 2 v_dqH atom charge 3 v_dqF +compute FEP all fep ${temp} pair lj/cut/coul/long/soft lambda 2 4*5 v_minusdl pair lj/cut/coul/long/soft lambda 3 4*5 v_dlambda atom charge 1 v_dqC atom charge 2 v_dqH atom charge 3 v_dqF +compute FEP all fep 300 pair lj/cut/coul/long/soft lambda 2 4*5 v_minusdl pair lj/cut/coul/long/soft lambda 3 4*5 v_dlambda atom charge 1 v_dqC atom charge 2 v_dqH atom charge 3 v_dqF -fix fFEP all ave/time 1 1 100 c_cFEP[1] c_cFEP[2] file bar01.lmp +fix FEP all ave/time 1 1 100 c_FEP[1] c_FEP[2] file bar01.fep +dump TRAJ all custom 5000 dump.lammpstrj id mol type element xu yu zu +dump_modify TRAJ element C H F H O -# compute cRDF all rdf 100 1 1 -# fix fRDF all ave/time 20 100 ${nsteps} c_cRDF file rdf.lammps mode vector - -# compute cMSD all msd -# fix fMSD all ave/time 1 1 ${ndump} c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps - -dump dCONF all custom ${ndump} dump.lammpstrj id mol type element x y z ix iy iz -dump dCONF all custom 5000 dump.lammpstrj id mol type element x y z ix iy iz -dump_modify dCONF element C H F H O - -# restart ${nrestart} restart.*.lmp - -run ${nsteps} run 500000 PPPM initialization ... - G vector (1/distance) = 0.268273 - grid = 12 12 12 + using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339) + G vector (1/distance) = 0.30755632 + grid = 20 20 20 stencil order = 5 - estimated absolute RMS force accuracy = 0.025339 - estimated relative force accuracy = 7.63077e-05 - using double precision FFTs - 3d grid and FFT values/proc = 2197 288 + estimated absolute RMS force accuracy = 0.0025998309 + estimated relative force accuracy = 7.8293134e-06 + using double precision FFTW3 + 3d grid and FFT values/proc = 4046 800 FEP settings ... temperature = 300.000000 tail no @@ -1966,4549 +445,746 @@ FEP settings ... 1-1 charge 2-2 charge 3-3 charge -SHAKE stats (type/ave/delta) on step 0 - 3 1 1.12024e-05 - 4 109.47 0.000821831 -Memory usage per processor = 10.8916 Mbytes ----------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- -TotEng = -3399.8796 KinEng = 641.9649 Temp = 295.8323 -PotEng = -4041.8445 E_bond = 2.8489 E_angle = 3.4732 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 798.2726 -E_coul = 14661.1872 E_long = -19507.6264 Press = 740.0438 -Volume = 10670.3190 -SHAKE stats (type/ave/delta) on step 1000 - 3 0.999951 4.05898e-06 - 4 109.47 0.000346173 ----------------- Step 1000 ----- CPU = 2.6073 (sec) ---------------- -TotEng = -3363.6772 KinEng = 635.4377 Temp = 292.8244 -PotEng = -3999.1149 E_bond = 2.3030 E_angle = 2.1626 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.3415 -E_coul = 14738.9677 E_long = -19509.8897 Press = 399.5102 -Volume = 10867.0299 -SHAKE stats (type/ave/delta) on step 2000 - 3 1.00001 5.1873e-06 - 4 109.47 0.000380243 ----------------- Step 2000 ----- CPU = 5.1769 (sec) ---------------- -TotEng = -3367.4010 KinEng = 622.7362 Temp = 286.9713 -PotEng = -3990.1372 E_bond = 2.9239 E_angle = 3.0609 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.2594 -E_coul = 14757.2685 E_long = -19509.6498 Press = -85.3364 -Volume = 10891.0865 -SHAKE stats (type/ave/delta) on step 3000 - 3 1.00005 1.15308e-05 - 4 109.47 0.000922454 ----------------- Step 3000 ----- CPU = 7.8092 (sec) ---------------- -TotEng = -3359.3409 KinEng = 632.7500 Temp = 291.5859 -PotEng = -3992.0909 E_bond = 1.9273 E_angle = 3.9839 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.8659 -E_coul = 14818.8113 E_long = -19507.6793 Press = -1416.7178 -Volume = 10962.9582 -SHAKE stats (type/ave/delta) on step 4000 - 3 1.00002 1.72191e-05 - 4 109.47 0.00138676 ----------------- Step 4000 ----- CPU = 10.3829 (sec) ---------------- -TotEng = -3446.3148 KinEng = 635.1933 Temp = 292.7118 -PotEng = -4081.5081 E_bond = 4.6443 E_angle = 4.1402 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.7427 -E_coul = 14670.3124 E_long = -19510.3478 Press = -898.6680 -Volume = 10947.1127 -SHAKE stats (type/ave/delta) on step 5000 - 3 1.00005 5.19818e-06 - 4 109.47 0.000411586 ----------------- Step 5000 ----- CPU = 12.9794 (sec) ---------------- -TotEng = -3427.5709 KinEng = 623.0671 Temp = 287.1237 -PotEng = -4050.6379 E_bond = 2.1274 E_angle = 5.2217 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.9560 -E_coul = 14698.1134 E_long = -19509.0564 Press = -189.1241 -Volume = 10796.5136 -SHAKE stats (type/ave/delta) on step 6000 - 3 0.999933 4.06488e-06 - 4 109.47 0.000421337 ----------------- Step 6000 ----- CPU = 15.5996 (sec) ---------------- -TotEng = -3356.5421 KinEng = 636.6339 Temp = 293.3757 -PotEng = -3993.1760 E_bond = 3.8314 E_angle = 6.2266 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.3068 -E_coul = 14788.6262 E_long = -19511.1671 Press = -441.5708 -Volume = 10723.2351 -SHAKE stats (type/ave/delta) on step 7000 - 3 0.999971 5.75071e-06 - 4 109.47 0.000515862 ----------------- Step 7000 ----- CPU = 18.1851 (sec) ---------------- -TotEng = -3368.9973 KinEng = 664.7500 Temp = 306.3322 -PotEng = -4033.7473 E_bond = 3.5978 E_angle = 5.1687 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.3701 -E_coul = 14754.8134 E_long = -19509.6973 Press = -752.9520 -Volume = 10726.3512 -SHAKE stats (type/ave/delta) on step 8000 - 3 1.00004 1.1238e-05 - 4 109.47 0.000965507 ----------------- Step 8000 ----- CPU = 20.7585 (sec) ---------------- -TotEng = -3366.8314 KinEng = 627.2048 Temp = 289.0305 -PotEng = -3994.0362 E_bond = 4.1194 E_angle = 3.1871 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.0225 -E_coul = 14783.3060 E_long = -19506.6712 Press = -709.3225 -Volume = 10977.9208 -SHAKE stats (type/ave/delta) on step 9000 - 3 0.99999 4.08999e-06 - 4 109.47 0.000363307 ----------------- Step 9000 ----- CPU = 23.3980 (sec) ---------------- -TotEng = -3337.1202 KinEng = 656.6385 Temp = 302.5943 -PotEng = -3993.7587 E_bond = 5.9913 E_angle = 4.5025 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 835.6188 -E_coul = 14668.2731 E_long = -19508.1445 Press = 1214.9842 -Volume = 11026.6473 -SHAKE stats (type/ave/delta) on step 10000 - 3 0.999986 9.38482e-06 - 4 109.47 0.00111843 ----------------- Step 10000 ----- CPU = 25.9861 (sec) ---------------- -TotEng = -3299.3941 KinEng = 662.2519 Temp = 305.1810 -PotEng = -3961.6460 E_bond = 3.1760 E_angle = 9.0155 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.8136 -E_coul = 14790.2883 E_long = -19507.9393 Press = 357.3874 -Volume = 10792.2526 -SHAKE stats (type/ave/delta) on step 11000 - 3 0.99991 4.56616e-06 - 4 109.47 0.000411464 ----------------- Step 11000 ----- CPU = 28.7632 (sec) ---------------- -TotEng = -3359.9193 KinEng = 660.7998 Temp = 304.5119 -PotEng = -4020.7190 E_bond = 6.7083 E_angle = 2.7579 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.9838 -E_coul = 14691.7333 E_long = -19506.9024 Press = 555.2480 -Volume = 10694.3196 -SHAKE stats (type/ave/delta) on step 12000 - 3 0.999974 7.1225e-06 - 4 109.47 0.000651457 ----------------- Step 12000 ----- CPU = 31.4934 (sec) ---------------- -TotEng = -3369.1261 KinEng = 657.5218 Temp = 303.0013 -PotEng = -4026.6479 E_bond = 5.1215 E_angle = 4.6455 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.6974 -E_coul = 14683.6592 E_long = -19505.7714 Press = 1488.0800 -Volume = 10481.9377 -SHAKE stats (type/ave/delta) on step 13000 - 3 1.00005 4.27715e-06 - 4 109.47 0.000346074 ----------------- Step 13000 ----- CPU = 34.2063 (sec) ---------------- -TotEng = -3380.5640 KinEng = 633.2727 Temp = 291.8267 -PotEng = -4013.8367 E_bond = 9.8106 E_angle = 3.0541 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.6753 -E_coul = 14696.8029 E_long = -19509.1795 Press = 961.9746 -Volume = 10765.9763 -SHAKE stats (type/ave/delta) on step 14000 - 3 0.999868 5.22033e-06 - 4 109.47 0.00045504 ----------------- Step 14000 ----- CPU = 36.9053 (sec) ---------------- -TotEng = -3371.6447 KinEng = 654.6392 Temp = 301.6729 -PotEng = -4026.2840 E_bond = 6.6136 E_angle = 3.7300 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 798.2698 -E_coul = 14674.1335 E_long = -19509.0310 Press = 654.5133 -Volume = 10807.9392 -SHAKE stats (type/ave/delta) on step 15000 - 3 1.00002 7.48819e-06 - 4 109.47 0.000821245 ----------------- Step 15000 ----- CPU = 39.5361 (sec) ---------------- -TotEng = -3313.2819 KinEng = 676.6967 Temp = 311.8375 -PotEng = -3989.9787 E_bond = 3.5980 E_angle = 4.8363 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.8436 -E_coul = 14778.5503 E_long = -19509.8070 Press = -505.1340 -Volume = 10921.5609 -SHAKE stats (type/ave/delta) on step 16000 - 3 1.00021 5.72948e-06 - 4 109.47 0.00052899 ----------------- Step 16000 ----- CPU = 42.2056 (sec) ---------------- -TotEng = -3337.3157 KinEng = 665.4742 Temp = 306.6659 -PotEng = -4002.7899 E_bond = 2.7797 E_angle = 2.8047 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.3160 -E_coul = 14761.4644 E_long = -19509.1547 Press = -306.3012 -Volume = 10920.0900 -SHAKE stats (type/ave/delta) on step 17000 - 3 0.9999 6.98725e-06 - 4 109.47 0.000644731 ----------------- Step 17000 ----- CPU = 44.8569 (sec) ---------------- -TotEng = -3383.0840 KinEng = 643.1640 Temp = 296.3849 -PotEng = -4026.2480 E_bond = 4.6580 E_angle = 1.5206 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 801.8984 -E_coul = 14672.9716 E_long = -19507.2966 Press = 1197.9072 -Volume = 10727.5506 -SHAKE stats (type/ave/delta) on step 18000 - 3 1.00004 6.56083e-06 - 4 109.47 0.000412923 ----------------- Step 18000 ----- CPU = 47.5376 (sec) ---------------- -TotEng = -3361.3674 KinEng = 648.3401 Temp = 298.7702 -PotEng = -4009.7076 E_bond = 5.9945 E_angle = 4.3526 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.8552 -E_coul = 14714.9492 E_long = -19508.8591 Press = 280.3968 -Volume = 10774.0319 -SHAKE stats (type/ave/delta) on step 19000 - 3 0.999871 5.04352e-06 - 4 109.47 0.000546504 ----------------- Step 19000 ----- CPU = 50.1905 (sec) ---------------- -TotEng = -3400.9722 KinEng = 664.7656 Temp = 306.3394 -PotEng = -4065.7379 E_bond = 5.6146 E_angle = 4.0687 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 845.1420 -E_coul = 14588.0941 E_long = -19508.6574 Press = 1099.3044 -Volume = 10893.2969 -SHAKE stats (type/ave/delta) on step 20000 - 3 0.99996 7.44263e-06 - 4 109.47 0.000575756 ----------------- Step 20000 ----- CPU = 52.8588 (sec) ---------------- -TotEng = -3342.7932 KinEng = 633.1859 Temp = 291.7867 -PotEng = -3975.9791 E_bond = 4.6322 E_angle = 4.1257 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.0158 -E_coul = 14754.7944 E_long = -19509.5472 Press = 442.0063 -Volume = 10870.1919 -SHAKE stats (type/ave/delta) on step 21000 - 3 1 4.33906e-06 - 4 109.47 0.000465669 ----------------- Step 21000 ----- CPU = 55.4987 (sec) ---------------- -TotEng = -3353.6597 KinEng = 635.2145 Temp = 292.7216 -PotEng = -3988.8742 E_bond = 2.0383 E_angle = 5.0747 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.0583 -E_coul = 14747.5439 E_long = -19507.5893 Press = 603.4435 -Volume = 10779.0889 -SHAKE stats (type/ave/delta) on step 22000 - 3 1.00001 7.2255e-06 - 4 109.47 0.00067815 ----------------- Step 22000 ----- CPU = 58.1644 (sec) ---------------- -TotEng = -3312.2642 KinEng = 640.8655 Temp = 295.3257 -PotEng = -3953.1297 E_bond = 7.3631 E_angle = 2.1331 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.8642 -E_coul = 14799.7071 E_long = -19509.1972 Press = 468.3412 -Volume = 10966.0424 -SHAKE stats (type/ave/delta) on step 23000 - 3 0.999989 6.21236e-06 - 4 109.47 0.000542363 ----------------- Step 23000 ----- CPU = 60.8391 (sec) ---------------- -TotEng = -3317.4705 KinEng = 646.9816 Temp = 298.1441 -PotEng = -3964.4521 E_bond = 1.7669 E_angle = 5.2106 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 692.4940 -E_coul = 14845.3393 E_long = -19509.2629 Press = -740.0037 -Volume = 10774.3588 -SHAKE stats (type/ave/delta) on step 24000 - 3 0.999973 8.72206e-06 - 4 109.47 0.000934827 ----------------- Step 24000 ----- CPU = 63.5664 (sec) ---------------- -TotEng = -3424.7992 KinEng = 618.4369 Temp = 284.9901 -PotEng = -4043.2361 E_bond = 4.8205 E_angle = 2.8361 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.8187 -E_coul = 14749.5794 E_long = -19510.2907 Press = -1140.5984 -Volume = 10634.8716 -SHAKE stats (type/ave/delta) on step 25000 - 3 1.00004 7.2775e-06 - 4 109.47 0.000534332 ----------------- Step 25000 ----- CPU = 66.1741 (sec) ---------------- -TotEng = -3411.2435 KinEng = 644.8368 Temp = 297.1558 -PotEng = -4056.0804 E_bond = 2.8356 E_angle = 4.6457 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 801.7784 -E_coul = 14642.2819 E_long = -19507.6219 Press = 791.2355 -Volume = 10803.0473 -SHAKE stats (type/ave/delta) on step 26000 - 3 0.999829 1.0609e-05 - 4 109.47 0.00111324 ----------------- Step 26000 ----- CPU = 68.7854 (sec) ---------------- -TotEng = -3311.6689 KinEng = 694.0003 Temp = 319.8114 -PotEng = -4005.6691 E_bond = 4.4956 E_angle = 7.9671 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.9514 -E_coul = 14762.8371 E_long = -19506.9204 Press = -902.1757 -Volume = 10907.5502 -SHAKE stats (type/ave/delta) on step 27000 - 3 1 4.30881e-06 - 4 109.47 0.000487017 ----------------- Step 27000 ----- CPU = 71.3853 (sec) ---------------- -TotEng = -3338.9453 KinEng = 656.4450 Temp = 302.5051 -PotEng = -3995.3903 E_bond = 3.4654 E_angle = 3.0814 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 804.7132 -E_coul = 14700.7746 E_long = -19507.4249 Press = 1188.0880 -Volume = 10826.0266 -SHAKE stats (type/ave/delta) on step 28000 - 3 0.999887 8.31497e-06 - 4 109.47 0.000617067 ----------------- Step 28000 ----- CPU = 73.9710 (sec) ---------------- -TotEng = -3347.1431 KinEng = 673.5979 Temp = 310.4095 -PotEng = -4020.7410 E_bond = 5.9891 E_angle = 2.3241 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.9719 -E_coul = 14731.8244 E_long = -19509.8504 Press = -296.1050 -Volume = 11061.3421 -SHAKE stats (type/ave/delta) on step 29000 - 3 1.00005 6.62665e-06 - 4 109.47 0.000483596 ----------------- Step 29000 ----- CPU = 76.5271 (sec) ---------------- -TotEng = -3373.0264 KinEng = 650.3958 Temp = 299.7175 -PotEng = -4023.4222 E_bond = 3.6322 E_angle = 7.5685 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.8540 -E_coul = 14694.4152 E_long = -19505.8921 Press = -474.2660 -Volume = 11064.5101 -SHAKE stats (type/ave/delta) on step 30000 - 3 0.999916 5.01344e-06 - 4 109.47 0.000575105 ----------------- Step 30000 ----- CPU = 79.0981 (sec) ---------------- -TotEng = -3396.0022 KinEng = 669.0989 Temp = 308.3363 -PotEng = -4065.1011 E_bond = 3.1423 E_angle = 4.8828 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 809.0933 -E_coul = 14623.2163 E_long = -19505.4358 Press = 641.1466 -Volume = 10811.8559 -SHAKE stats (type/ave/delta) on step 31000 - 3 0.999953 6.32075e-06 - 4 109.47 0.000548504 ----------------- Step 31000 ----- CPU = 81.6580 (sec) ---------------- -TotEng = -3287.6072 KinEng = 671.2190 Temp = 309.3133 -PotEng = -3958.8262 E_bond = 3.4099 E_angle = 4.1498 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.8408 -E_coul = 14815.4455 E_long = -19510.6723 Press = -423.1408 -Volume = 11042.7187 -SHAKE stats (type/ave/delta) on step 32000 - 3 1.00014 4.88323e-06 - 4 109.47 0.000380437 ----------------- Step 32000 ----- CPU = 84.2985 (sec) ---------------- -TotEng = -3306.3382 KinEng = 690.8915 Temp = 318.3788 -PotEng = -3997.2296 E_bond = 1.6900 E_angle = 2.4343 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.9288 -E_coul = 14740.6817 E_long = -19509.9644 Press = 549.5888 -Volume = 10851.3462 -SHAKE stats (type/ave/delta) on step 33000 - 3 1.00005 6.75663e-06 - 4 109.47 0.000511262 ----------------- Step 33000 ----- CPU = 86.9159 (sec) ---------------- -TotEng = -3315.5978 KinEng = 659.3826 Temp = 303.8588 -PotEng = -3974.9804 E_bond = 1.3723 E_angle = 4.8466 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.0010 -E_coul = 14808.2233 E_long = -19506.4236 Press = -613.3194 -Volume = 10882.1046 -SHAKE stats (type/ave/delta) on step 34000 - 3 0.99997 5.89932e-06 - 4 109.47 0.000461069 ----------------- Step 34000 ----- CPU = 89.4787 (sec) ---------------- -TotEng = -3390.2301 KinEng = 643.0803 Temp = 296.3463 -PotEng = -4033.3104 E_bond = 0.9047 E_angle = 4.6757 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.4428 -E_coul = 14708.0039 E_long = -19506.3374 Press = -213.8166 -Volume = 10968.4989 -SHAKE stats (type/ave/delta) on step 35000 - 3 1.00012 7.00646e-06 - 4 109.47 0.000458092 ----------------- Step 35000 ----- CPU = 92.0327 (sec) ---------------- -TotEng = -3352.4439 KinEng = 649.2427 Temp = 299.1861 -PotEng = -4001.6866 E_bond = 5.1680 E_angle = 2.7366 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.0337 -E_coul = 14753.8405 E_long = -19507.4654 Press = 13.7718 -Volume = 10859.8472 -SHAKE stats (type/ave/delta) on step 36000 - 3 0.999916 1.23243e-05 - 4 109.47 0.00115816 ----------------- Step 36000 ----- CPU = 94.8138 (sec) ---------------- -TotEng = -3367.3179 KinEng = 647.7588 Temp = 298.5023 -PotEng = -4015.0767 E_bond = 3.9704 E_angle = 1.7084 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.3937 -E_coul = 14704.4541 E_long = -19505.6032 Press = 405.1821 -Volume = 10853.0293 -SHAKE stats (type/ave/delta) on step 37000 - 3 1.00005 1.07376e-05 - 4 109.47 0.000978327 ----------------- Step 37000 ----- CPU = 97.5129 (sec) ---------------- -TotEng = -3278.5807 KinEng = 699.0995 Temp = 322.1612 -PotEng = -3977.6802 E_bond = 1.6318 E_angle = 3.5867 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.5604 -E_coul = 14803.5315 E_long = -19507.9907 Press = 152.3001 -Volume = 10696.2324 -SHAKE stats (type/ave/delta) on step 38000 - 3 0.999947 8.90631e-06 - 4 109.47 0.00118067 ----------------- Step 38000 ----- CPU = 100.1983 (sec) ---------------- -TotEng = -3339.9286 KinEng = 674.1763 Temp = 310.6761 -PotEng = -4014.1050 E_bond = 3.4867 E_angle = 4.0872 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.6017 -E_coul = 14770.4200 E_long = -19508.7005 Press = -804.8636 -Volume = 10821.5121 -SHAKE stats (type/ave/delta) on step 39000 - 3 1 7.26781e-06 - 4 109.47 0.000548548 ----------------- Step 39000 ----- CPU = 102.8898 (sec) ---------------- -TotEng = -3346.5293 KinEng = 666.1913 Temp = 306.9964 -PotEng = -4012.7206 E_bond = 5.8056 E_angle = 2.8939 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.7231 -E_coul = 14725.0929 E_long = -19509.2361 Press = 807.0924 -Volume = 10660.6522 -SHAKE stats (type/ave/delta) on step 40000 - 3 0.999976 3.54082e-06 - 4 109.47 0.000399189 ----------------- Step 40000 ----- CPU = 105.5738 (sec) ---------------- -TotEng = -3397.1575 KinEng = 656.6322 Temp = 302.5913 -PotEng = -4053.7897 E_bond = 4.3123 E_angle = 2.9391 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 821.0321 -E_coul = 14626.1497 E_long = -19508.2229 Press = 1215.8552 -Volume = 10685.7282 -SHAKE stats (type/ave/delta) on step 41000 - 3 1.00008 8.29225e-06 - 4 109.47 0.000707408 ----------------- Step 41000 ----- CPU = 108.2497 (sec) ---------------- -TotEng = -3345.1056 KinEng = 655.4888 Temp = 302.0644 -PotEng = -4000.5944 E_bond = 4.5340 E_angle = 3.3576 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.4447 -E_coul = 14764.4388 E_long = -19509.3695 Press = -352.3329 -Volume = 10837.5199 -SHAKE stats (type/ave/delta) on step 42000 - 3 0.999943 4.10233e-06 - 4 109.47 0.000346525 ----------------- Step 42000 ----- CPU = 110.9509 (sec) ---------------- -TotEng = -3380.0785 KinEng = 634.4909 Temp = 292.3881 -PotEng = -4014.5694 E_bond = 2.4657 E_angle = 4.9161 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.5692 -E_coul = 14715.1940 E_long = -19508.7143 Press = 186.8086 -Volume = 10786.9927 -SHAKE stats (type/ave/delta) on step 43000 - 3 0.999977 3.92721e-06 - 4 109.47 0.000374236 ----------------- Step 43000 ----- CPU = 113.7132 (sec) ---------------- -TotEng = -3390.6442 KinEng = 661.0857 Temp = 304.6436 -PotEng = -4051.7299 E_bond = 2.6258 E_angle = 3.3147 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.1092 -E_coul = 14671.5528 E_long = -19509.3325 Press = -229.4850 -Volume = 11024.5951 -SHAKE stats (type/ave/delta) on step 44000 - 3 1.00002 6.63982e-06 - 4 109.47 0.000641679 ----------------- Step 44000 ----- CPU = 116.4389 (sec) ---------------- -TotEng = -3461.0205 KinEng = 629.9073 Temp = 290.2759 -PotEng = -4090.9278 E_bond = 2.2398 E_angle = 1.5063 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.2218 -E_coul = 14629.5645 E_long = -19511.4603 Press = 8.7014 -Volume = 10890.5555 -SHAKE stats (type/ave/delta) on step 45000 - 3 0.99992 4.06705e-06 - 4 109.47 0.000380451 ----------------- Step 45000 ----- CPU = 119.0916 (sec) ---------------- -TotEng = -3414.7322 KinEng = 664.2037 Temp = 306.0805 -PotEng = -4078.9359 E_bond = 3.0963 E_angle = 3.2408 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 798.0248 -E_coul = 14626.1573 E_long = -19509.4550 Press = 262.9261 -Volume = 10880.4663 -SHAKE stats (type/ave/delta) on step 46000 - 3 1.00001 3.63023e-06 - 4 109.47 0.000363457 ----------------- Step 46000 ----- CPU = 121.7806 (sec) ---------------- -TotEng = -3312.9515 KinEng = 694.9095 Temp = 320.2304 -PotEng = -4007.8610 E_bond = 3.8262 E_angle = 5.4270 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.5556 -E_coul = 14766.3183 E_long = -19509.9880 Press = -281.8670 -Volume = 10782.8193 -SHAKE stats (type/ave/delta) on step 47000 - 3 1.00005 6.92065e-06 - 4 109.47 0.000536779 ----------------- Step 47000 ----- CPU = 124.6094 (sec) ---------------- -TotEng = -3337.6614 KinEng = 653.4341 Temp = 301.1176 -PotEng = -3991.0956 E_bond = 2.8048 E_angle = 5.6029 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.7583 -E_coul = 14765.5221 E_long = -19507.7836 Press = 133.4187 -Volume = 10607.9451 -SHAKE stats (type/ave/delta) on step 48000 - 3 1.00008 4.16395e-06 - 4 109.47 0.000378244 ----------------- Step 48000 ----- CPU = 127.3720 (sec) ---------------- -TotEng = -3357.4329 KinEng = 624.2184 Temp = 287.6543 -PotEng = -3981.6513 E_bond = 3.4690 E_angle = 2.4602 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.5910 -E_coul = 14778.0131 E_long = -19505.1846 Press = 126.9771 -Volume = 10626.5976 -SHAKE stats (type/ave/delta) on step 49000 - 3 1.00004 8.38162e-06 - 4 109.47 0.000491818 ----------------- Step 49000 ----- CPU = 130.1601 (sec) ---------------- -TotEng = -3363.5717 KinEng = 655.8734 Temp = 302.2417 -PotEng = -4019.4451 E_bond = 1.7059 E_angle = 2.8552 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.9754 -E_coul = 14767.5243 E_long = -19510.5060 Press = -577.2362 -Volume = 10765.0389 -SHAKE stats (type/ave/delta) on step 50000 - 3 0.999941 1.1546e-05 - 4 109.47 0.000717142 ----------------- Step 50000 ----- CPU = 132.8800 (sec) ---------------- -TotEng = -3356.9935 KinEng = 680.2982 Temp = 313.4972 -PotEng = -4037.2917 E_bond = 1.9787 E_angle = 3.1436 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.4956 -E_coul = 14717.3986 E_long = -19507.3082 Press = -288.5396 -Volume = 10928.7039 -SHAKE stats (type/ave/delta) on step 51000 - 3 0.999891 5.99529e-06 - 4 109.47 0.000609239 ----------------- Step 51000 ----- CPU = 135.5494 (sec) ---------------- -TotEng = -3344.2731 KinEng = 666.1781 Temp = 306.9903 -PotEng = -4010.4513 E_bond = 1.7824 E_angle = 6.9517 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.5468 -E_coul = 14733.2857 E_long = -19508.0179 Press = -457.4773 -Volume = 11082.8924 -SHAKE stats (type/ave/delta) on step 52000 - 3 0.999987 5.37912e-06 - 4 109.47 0.000443765 ----------------- Step 52000 ----- CPU = 138.2299 (sec) ---------------- -TotEng = -3348.4418 KinEng = 667.0113 Temp = 307.3743 -PotEng = -4015.4531 E_bond = 1.4031 E_angle = 4.8468 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.6624 -E_coul = 14751.8164 E_long = -19507.1817 Press = -447.4059 -Volume = 10808.2403 -SHAKE stats (type/ave/delta) on step 53000 - 3 1.00009 1.05921e-05 - 4 109.47 0.000599242 ----------------- Step 53000 ----- CPU = 140.9935 (sec) ---------------- -TotEng = -3410.2765 KinEng = 643.9483 Temp = 296.7463 -PotEng = -4054.2249 E_bond = 1.7452 E_angle = 4.4182 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.1059 -E_coul = 14685.8814 E_long = -19507.3756 Press = 25.9342 -Volume = 10692.2281 -SHAKE stats (type/ave/delta) on step 54000 - 3 1.00003 6.94748e-06 - 4 109.47 0.000599487 ----------------- Step 54000 ----- CPU = 143.6626 (sec) ---------------- -TotEng = -3323.0620 KinEng = 665.4455 Temp = 306.6527 -PotEng = -3988.5075 E_bond = 1.1628 E_angle = 3.6079 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.0532 -E_coul = 14739.3211 E_long = -19507.6526 Press = 700.6777 -Volume = 10773.2170 -SHAKE stats (type/ave/delta) on step 55000 - 3 0.999937 5.77912e-06 - 4 109.47 0.000545554 ----------------- Step 55000 ----- CPU = 146.3397 (sec) ---------------- -TotEng = -3345.9768 KinEng = 641.6563 Temp = 295.6901 -PotEng = -3987.6332 E_bond = 3.0918 E_angle = 2.8181 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.6732 -E_coul = 14803.1984 E_long = -19509.4147 Press = -659.6372 -Volume = 10794.9059 -SHAKE stats (type/ave/delta) on step 56000 - 3 1.00001 5.93998e-06 - 4 109.47 0.000514544 ----------------- Step 56000 ----- CPU = 149.0365 (sec) ---------------- -TotEng = -3369.3103 KinEng = 662.6621 Temp = 305.3700 -PotEng = -4031.9724 E_bond = 1.1321 E_angle = 5.9389 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.1885 -E_coul = 14725.1527 E_long = -19507.3845 Press = -1163.5867 -Volume = 11248.1472 -SHAKE stats (type/ave/delta) on step 57000 - 3 0.999943 4.99479e-06 - 4 109.47 0.000418127 ----------------- Step 57000 ----- CPU = 151.7114 (sec) ---------------- -TotEng = -3355.0584 KinEng = 651.3603 Temp = 300.1619 -PotEng = -4006.4187 E_bond = 2.5936 E_angle = 2.5451 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.7925 -E_coul = 14724.7256 E_long = -19510.0754 Press = 734.7120 -Volume = 10589.7190 -SHAKE stats (type/ave/delta) on step 58000 - 3 1.00006 7.60652e-06 - 4 109.47 0.000670406 ----------------- Step 58000 ----- CPU = 154.3847 (sec) ---------------- -TotEng = -3335.0842 KinEng = 671.5461 Temp = 309.4640 -PotEng = -4006.6303 E_bond = 0.9563 E_angle = 3.4776 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 679.6387 -E_coul = 14815.0965 E_long = -19505.7994 Press = -1358.1906 -Volume = 10866.1358 -SHAKE stats (type/ave/delta) on step 59000 - 3 0.999986 5.83565e-06 - 4 109.47 0.000509254 ----------------- Step 59000 ----- CPU = 157.0444 (sec) ---------------- -TotEng = -3336.1386 KinEng = 651.0545 Temp = 300.0210 -PotEng = -3987.1931 E_bond = 1.6871 E_angle = 1.2997 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.6026 -E_coul = 14740.9425 E_long = -19506.7249 Press = 273.4947 -Volume = 10866.4508 -SHAKE stats (type/ave/delta) on step 60000 - 3 0.999995 5.70197e-06 - 4 109.47 0.000562763 ----------------- Step 60000 ----- CPU = 159.7606 (sec) ---------------- -TotEng = -3419.3336 KinEng = 626.2853 Temp = 288.6068 -PotEng = -4045.6189 E_bond = 0.8411 E_angle = 2.9147 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.2137 -E_coul = 14699.4420 E_long = -19510.0304 Press = -360.8897 -Volume = 10900.4274 -SHAKE stats (type/ave/delta) on step 61000 - 3 1.00003 5.97779e-06 - 4 109.47 0.000494594 ----------------- Step 61000 ----- CPU = 162.3077 (sec) ---------------- -TotEng = -3377.8068 KinEng = 656.0726 Temp = 302.3335 -PotEng = -4033.8794 E_bond = 1.4962 E_angle = 3.4617 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.9210 -E_coul = 14734.9392 E_long = -19508.6974 Press = -593.2555 -Volume = 10905.8826 -SHAKE stats (type/ave/delta) on step 62000 - 3 1.00005 7.83457e-06 - 4 109.47 0.000996642 ----------------- Step 62000 ----- CPU = 164.7968 (sec) ---------------- -TotEng = -3369.1008 KinEng = 648.6775 Temp = 298.9256 -PotEng = -4017.7783 E_bond = 0.9522 E_angle = 2.6851 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.3205 -E_coul = 14722.9556 E_long = -19509.6917 Press = 16.9858 -Volume = 10886.4434 -SHAKE stats (type/ave/delta) on step 63000 - 3 1.00008 7.87789e-06 - 4 109.47 0.000545526 ----------------- Step 63000 ----- CPU = 167.3002 (sec) ---------------- -TotEng = -3285.2907 KinEng = 663.3137 Temp = 305.6703 -PotEng = -3948.6044 E_bond = 1.6862 E_angle = 2.3154 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.4613 -E_coul = 14854.9895 E_long = -19505.0568 Press = -797.0758 -Volume = 11032.9552 -SHAKE stats (type/ave/delta) on step 64000 - 3 0.999841 4.7219e-06 - 4 109.47 0.000371275 ----------------- Step 64000 ----- CPU = 169.8406 (sec) ---------------- -TotEng = -3310.3743 KinEng = 644.1374 Temp = 296.8334 -PotEng = -3954.5116 E_bond = 2.2772 E_angle = 2.8896 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.3607 -E_coul = 14810.4564 E_long = -19506.4955 Press = 496.0738 -Volume = 10556.2470 -SHAKE stats (type/ave/delta) on step 65000 - 3 0.999947 7.61737e-06 - 4 109.47 0.000646957 ----------------- Step 65000 ----- CPU = 172.3939 (sec) ---------------- -TotEng = -3395.6245 KinEng = 643.6469 Temp = 296.6074 -PotEng = -4039.2714 E_bond = 2.4139 E_angle = 3.0150 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.9417 -E_coul = 14713.4311 E_long = -19506.0730 Press = -295.3762 -Volume = 10939.2436 -SHAKE stats (type/ave/delta) on step 66000 - 3 0.999953 4.6585e-06 - 4 109.47 0.000422332 ----------------- Step 66000 ----- CPU = 174.9074 (sec) ---------------- -TotEng = -3301.5773 KinEng = 662.1156 Temp = 305.1182 -PotEng = -3963.6929 E_bond = 1.3633 E_angle = 2.3575 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.6339 -E_coul = 14811.9321 E_long = -19508.9797 Press = -142.6044 -Volume = 10915.9096 -SHAKE stats (type/ave/delta) on step 67000 - 3 1.00011 9.24189e-06 - 4 109.47 0.000672137 ----------------- Step 67000 ----- CPU = 177.3992 (sec) ---------------- -TotEng = -3330.0155 KinEng = 658.0608 Temp = 303.2497 -PotEng = -3988.0762 E_bond = 0.9209 E_angle = 4.1211 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.5333 -E_coul = 14768.5687 E_long = -19506.2203 Press = 94.6771 -Volume = 10705.4393 -SHAKE stats (type/ave/delta) on step 68000 - 3 1.0001 1.8605e-05 - 4 109.47 0.00117373 ----------------- Step 68000 ----- CPU = 179.8761 (sec) ---------------- -TotEng = -3350.0406 KinEng = 632.2337 Temp = 291.3479 -PotEng = -3982.2743 E_bond = 0.9986 E_angle = 4.0889 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.6089 -E_coul = 14784.9182 E_long = -19507.8889 Press = 263.6062 -Volume = 10728.5025 -SHAKE stats (type/ave/delta) on step 69000 - 3 1.00006 1.12521e-05 - 4 109.47 0.000612775 ----------------- Step 69000 ----- CPU = 182.3876 (sec) ---------------- -TotEng = -3413.6465 KinEng = 624.8159 Temp = 287.9297 -PotEng = -4038.4625 E_bond = 0.6801 E_angle = 3.4549 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.6368 -E_coul = 14682.6932 E_long = -19509.9275 Press = 606.1702 -Volume = 10648.9823 -SHAKE stats (type/ave/delta) on step 70000 - 3 1.00001 3.71218e-06 - 4 109.47 0.000371251 ----------------- Step 70000 ----- CPU = 184.8906 (sec) ---------------- -TotEng = -3442.0392 KinEng = 606.0215 Temp = 279.2688 -PotEng = -4048.0607 E_bond = 0.4866 E_angle = 2.2540 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.4613 -E_coul = 14661.1174 E_long = -19508.3800 Press = 330.2604 -Volume = 10837.8745 -SHAKE stats (type/ave/delta) on step 71000 - 3 1.00009 4.30501e-06 - 4 109.47 0.000393267 ----------------- Step 71000 ----- CPU = 187.3456 (sec) ---------------- -TotEng = -3305.3225 KinEng = 680.5776 Temp = 313.6259 -PotEng = -3985.9001 E_bond = 1.2468 E_angle = 1.8132 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.7499 -E_coul = 14825.5750 E_long = -19510.2850 Press = -954.5711 -Volume = 10825.1066 -SHAKE stats (type/ave/delta) on step 72000 - 3 0.99986 2.07389e-05 - 4 109.47 0.00120392 ----------------- Step 72000 ----- CPU = 190.0663 (sec) ---------------- -TotEng = -3357.5212 KinEng = 664.4255 Temp = 306.1827 -PotEng = -4021.9467 E_bond = 1.6192 E_angle = 2.1607 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.1715 -E_coul = 14736.7084 E_long = -19510.6066 Press = -296.4732 -Volume = 10917.2683 -SHAKE stats (type/ave/delta) on step 73000 - 3 1.00006 7.10562e-06 - 4 109.47 0.000679642 ----------------- Step 73000 ----- CPU = 192.6574 (sec) ---------------- -TotEng = -3362.2069 KinEng = 659.0536 Temp = 303.7072 -PotEng = -4021.2606 E_bond = 0.8747 E_angle = 2.9192 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 802.5440 -E_coul = 14682.3468 E_long = -19509.9453 Press = 1269.1318 -Volume = 10690.8987 -SHAKE stats (type/ave/delta) on step 74000 - 3 0.999977 3.78488e-06 - 4 109.47 0.000345569 ----------------- Step 74000 ----- CPU = 195.1973 (sec) ---------------- -TotEng = -3326.9749 KinEng = 691.5354 Temp = 318.6755 -PotEng = -4018.5103 E_bond = 1.2749 E_angle = 1.5178 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 820.3455 -E_coul = 14667.1611 E_long = -19508.8096 Press = 755.5626 -Volume = 11084.9695 -SHAKE stats (type/ave/delta) on step 75000 - 3 1.0001 3.87976e-06 - 4 109.47 0.000340175 ----------------- Step 75000 ----- CPU = 197.8124 (sec) ---------------- -TotEng = -3378.7787 KinEng = 668.9519 Temp = 308.2686 -PotEng = -4047.7307 E_bond = 1.7223 E_angle = 1.6364 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.4049 -E_coul = 14674.9262 E_long = -19507.4204 Press = 61.2848 -Volume = 10980.2098 -SHAKE stats (type/ave/delta) on step 76000 - 3 0.999925 7.02714e-06 - 4 109.47 0.000410518 ----------------- Step 76000 ----- CPU = 200.4237 (sec) ---------------- -TotEng = -3390.4132 KinEng = 623.0007 Temp = 287.0932 -PotEng = -4013.4139 E_bond = 2.1864 E_angle = 3.1332 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.7848 -E_coul = 14765.7711 E_long = -19506.2894 Press = -934.8202 -Volume = 11088.5353 -SHAKE stats (type/ave/delta) on step 77000 - 3 0.999991 6.12433e-06 - 4 109.47 0.000529967 ----------------- Step 77000 ----- CPU = 203.0580 (sec) ---------------- -TotEng = -3338.5240 KinEng = 639.7705 Temp = 294.8211 -PotEng = -3978.2945 E_bond = 2.9143 E_angle = 4.0496 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.0366 -E_coul = 14763.8511 E_long = -19507.1461 Press = 428.6170 -Volume = 10785.4242 -SHAKE stats (type/ave/delta) on step 78000 - 3 1.00003 1.203e-05 - 4 109.47 0.00109932 ----------------- Step 78000 ----- CPU = 205.6644 (sec) ---------------- -TotEng = -3351.5219 KinEng = 627.5366 Temp = 289.1834 -PotEng = -3979.0585 E_bond = 3.2309 E_angle = 1.8534 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 687.2126 -E_coul = 14836.6117 E_long = -19507.9670 Press = -1694.3923 -Volume = 11106.4835 -SHAKE stats (type/ave/delta) on step 79000 - 3 1 7.4921e-06 - 4 109.47 0.000679477 ----------------- Step 79000 ----- CPU = 208.2493 (sec) ---------------- -TotEng = -3371.7734 KinEng = 661.8952 Temp = 305.0167 -PotEng = -4033.6686 E_bond = 1.2524 E_angle = 2.3085 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.9943 -E_coul = 14729.8439 E_long = -19512.0677 Press = -633.6639 -Volume = 10983.5085 -SHAKE stats (type/ave/delta) on step 80000 - 3 1.00007 6.85081e-06 - 4 109.47 0.000568892 ----------------- Step 80000 ----- CPU = 210.8207 (sec) ---------------- -TotEng = -3362.7630 KinEng = 662.7381 Temp = 305.4051 -PotEng = -4025.5011 E_bond = 1.7024 E_angle = 3.5244 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.6838 -E_coul = 14747.6396 E_long = -19508.0513 Press = -622.1251 -Volume = 10966.9458 -SHAKE stats (type/ave/delta) on step 81000 - 3 1.00005 3.9327e-06 - 4 109.47 0.00039462 ----------------- Step 81000 ----- CPU = 213.4528 (sec) ---------------- -TotEng = -3362.8467 KinEng = 665.2930 Temp = 306.5824 -PotEng = -4028.1397 E_bond = 1.3705 E_angle = 3.1350 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 847.7842 -E_coul = 14628.5003 E_long = -19508.9297 Press = 1698.4454 -Volume = 10914.8634 -SHAKE stats (type/ave/delta) on step 82000 - 3 0.999922 4.09028e-06 - 4 109.47 0.000370429 ----------------- Step 82000 ----- CPU = 216.0546 (sec) ---------------- -TotEng = -3391.7680 KinEng = 663.7542 Temp = 305.8733 -PotEng = -4055.5222 E_bond = 2.3680 E_angle = 2.3041 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 809.6396 -E_coul = 14637.8285 E_long = -19507.6625 Press = 861.1580 -Volume = 10834.9117 -SHAKE stats (type/ave/delta) on step 83000 - 3 1.00003 7.0015e-06 - 4 109.47 0.000561784 ----------------- Step 83000 ----- CPU = 218.7855 (sec) ---------------- -TotEng = -3352.4707 KinEng = 682.3652 Temp = 314.4497 -PotEng = -4034.8360 E_bond = 3.9567 E_angle = 1.8106 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.4765 -E_coul = 14718.7181 E_long = -19506.7979 Press = -174.2672 -Volume = 10905.1441 -SHAKE stats (type/ave/delta) on step 84000 - 3 0.999957 8.70919e-06 - 4 109.47 0.000551575 ----------------- Step 84000 ----- CPU = 221.4156 (sec) ---------------- -TotEng = -3370.9200 KinEng = 644.7378 Temp = 297.1101 -PotEng = -4015.6578 E_bond = 1.9333 E_angle = 3.2140 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 815.6388 -E_coul = 14671.9581 E_long = -19508.4020 Press = 1095.4722 -Volume = 10967.2121 -SHAKE stats (type/ave/delta) on step 85000 - 3 1.00001 4.91375e-06 - 4 109.47 0.000441284 ----------------- Step 85000 ----- CPU = 223.9533 (sec) ---------------- -TotEng = -3333.0973 KinEng = 664.5709 Temp = 306.2497 -PotEng = -3997.6681 E_bond = 1.2637 E_angle = 2.8946 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.1930 -E_coul = 14759.8352 E_long = -19508.8546 Press = -188.4652 -Volume = 10839.2698 -SHAKE stats (type/ave/delta) on step 86000 - 3 1.00007 1.51063e-05 - 4 109.47 0.00108157 ----------------- Step 86000 ----- CPU = 226.5264 (sec) ---------------- -TotEng = -3331.7588 KinEng = 657.3841 Temp = 302.9378 -PotEng = -3989.1429 E_bond = 0.6204 E_angle = 2.6604 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.3094 -E_coul = 14830.7155 E_long = -19506.4487 Press = -1185.2665 -Volume = 10900.5955 -SHAKE stats (type/ave/delta) on step 87000 - 3 0.999943 5.68927e-06 - 4 109.47 0.00045451 ----------------- Step 87000 ----- CPU = 229.0988 (sec) ---------------- -TotEng = -3338.3469 KinEng = 650.8672 Temp = 299.9347 -PotEng = -3989.2140 E_bond = 1.2453 E_angle = 3.9514 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.1701 -E_coul = 14729.1081 E_long = -19508.6888 Press = 836.9961 -Volume = 10677.7035 -SHAKE stats (type/ave/delta) on step 88000 - 3 1.00006 8.4521e-06 - 4 109.47 0.000920376 ----------------- Step 88000 ----- CPU = 231.6931 (sec) ---------------- -TotEng = -3354.1755 KinEng = 687.8228 Temp = 316.9647 -PotEng = -4041.9983 E_bond = 2.5577 E_angle = 4.6369 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.9506 -E_coul = 14698.3368 E_long = -19511.4804 Press = 90.5823 -Volume = 10736.9031 -SHAKE stats (type/ave/delta) on step 89000 - 3 1.00015 6.70922e-06 - 4 109.47 0.000512052 ----------------- Step 89000 ----- CPU = 234.3218 (sec) ---------------- -TotEng = -3472.4330 KinEng = 609.9708 Temp = 281.0887 -PotEng = -4082.4038 E_bond = 1.7764 E_angle = 5.4873 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.2759 -E_coul = 14622.9523 E_long = -19508.8957 Press = 293.1971 -Volume = 10645.1422 -SHAKE stats (type/ave/delta) on step 90000 - 3 0.999969 3.4986e-06 - 4 109.47 0.000351218 ----------------- Step 90000 ----- CPU = 236.9417 (sec) ---------------- -TotEng = -3386.8967 KinEng = 653.8445 Temp = 301.3067 -PotEng = -4040.7412 E_bond = 1.0510 E_angle = 3.0663 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.0853 -E_coul = 14674.7708 E_long = -19507.7145 Press = 242.8113 -Volume = 10877.3529 -SHAKE stats (type/ave/delta) on step 91000 - 3 1.00001 5.8932e-06 - 4 109.47 0.000557389 ----------------- Step 91000 ----- CPU = 239.4618 (sec) ---------------- -TotEng = -3375.4363 KinEng = 653.0793 Temp = 300.9541 -PotEng = -4028.5156 E_bond = 0.5126 E_angle = 2.1700 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.9461 -E_coul = 14695.4837 E_long = -19510.6281 Press = 757.0494 -Volume = 10697.5784 -SHAKE stats (type/ave/delta) on step 92000 - 3 0.999922 9.09257e-06 - 4 109.47 0.000836974 ----------------- Step 92000 ----- CPU = 242.0295 (sec) ---------------- -TotEng = -3347.6896 KinEng = 673.6774 Temp = 310.4461 -PotEng = -4021.3670 E_bond = 2.7372 E_angle = 2.3113 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 801.4488 -E_coul = 14681.1662 E_long = -19509.0304 Press = 398.0776 -Volume = 11025.5700 -SHAKE stats (type/ave/delta) on step 93000 - 3 0.999971 1.10657e-05 - 4 109.47 0.00117119 ----------------- Step 93000 ----- CPU = 244.5440 (sec) ---------------- -TotEng = -3381.6258 KinEng = 645.2368 Temp = 297.3401 -PotEng = -4026.8626 E_bond = 2.6228 E_angle = 2.2100 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.8745 -E_coul = 14715.4375 E_long = -19507.0074 Press = -206.7420 -Volume = 11036.3284 -SHAKE stats (type/ave/delta) on step 94000 - 3 1.00001 1.04438e-05 - 4 109.47 0.00105348 ----------------- Step 94000 ----- CPU = 247.0807 (sec) ---------------- -TotEng = -3344.9862 KinEng = 650.7278 Temp = 299.8705 -PotEng = -3995.7140 E_bond = 2.8546 E_angle = 2.0121 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 802.8723 -E_coul = 14706.3940 E_long = -19509.8470 Press = 554.7508 -Volume = 11155.2857 -SHAKE stats (type/ave/delta) on step 95000 - 3 1.00016 1.69373e-05 - 4 109.47 0.00119697 ----------------- Step 95000 ----- CPU = 249.5708 (sec) ---------------- -TotEng = -3344.8760 KinEng = 659.9015 Temp = 304.0979 -PotEng = -4004.7775 E_bond = 3.1925 E_angle = 3.5433 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.2746 -E_coul = 14717.3870 E_long = -19505.1749 Press = -124.3741 -Volume = 11241.2937 -SHAKE stats (type/ave/delta) on step 96000 - 3 0.999866 3.89426e-06 - 4 109.47 0.000362911 ----------------- Step 96000 ----- CPU = 252.1041 (sec) ---------------- -TotEng = -3381.9871 KinEng = 655.5254 Temp = 302.0813 -PotEng = -4037.5124 E_bond = 3.1998 E_angle = 2.5847 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.1462 -E_coul = 14735.0937 E_long = -19506.5367 Press = -417.1190 -Volume = 10767.5121 -SHAKE stats (type/ave/delta) on step 97000 - 3 0.999908 6.55099e-06 - 4 109.47 0.000477112 ----------------- Step 97000 ----- CPU = 254.8412 (sec) ---------------- -TotEng = -3342.4093 KinEng = 666.1860 Temp = 306.9940 -PotEng = -4008.5953 E_bond = 3.8926 E_angle = 3.2225 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.8188 -E_coul = 14738.6568 E_long = -19509.1859 Press = -233.9654 -Volume = 10911.7254 -SHAKE stats (type/ave/delta) on step 98000 - 3 0.999872 3.92329e-06 - 4 109.47 0.000491962 ----------------- Step 98000 ----- CPU = 257.3995 (sec) ---------------- -TotEng = -3395.9465 KinEng = 645.0579 Temp = 297.2577 -PotEng = -4041.0045 E_bond = 1.5226 E_angle = 1.9688 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.5641 -E_coul = 14746.9755 E_long = -19509.0354 Press = -960.4178 -Volume = 10887.1877 -SHAKE stats (type/ave/delta) on step 99000 - 3 0.999986 6.78206e-06 - 4 109.47 0.000631311 ----------------- Step 99000 ----- CPU = 259.9927 (sec) ---------------- -TotEng = -3405.3579 KinEng = 662.4514 Temp = 305.2730 -PotEng = -4067.8094 E_bond = 2.8031 E_angle = 1.3426 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 802.9387 -E_coul = 14633.6321 E_long = -19508.5258 Press = 691.3339 -Volume = 10682.2139 -SHAKE stats (type/ave/delta) on step 100000 - 3 0.999966 4.07997e-06 - 4 109.47 0.000398846 ----------------- Step 100000 ----- CPU = 262.5668 (sec) ---------------- -TotEng = -3322.7040 KinEng = 664.7507 Temp = 306.3325 -PotEng = -3987.4547 E_bond = 3.2328 E_angle = 2.9591 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.5107 -E_coul = 14803.1014 E_long = -19509.2587 Press = -335.8828 -Volume = 10913.4022 -SHAKE stats (type/ave/delta) on step 101000 - 3 0.999973 7.56886e-06 - 4 109.47 0.000991994 ----------------- Step 101000 ----- CPU = 265.1339 (sec) ---------------- -TotEng = -3352.1024 KinEng = 654.6769 Temp = 301.6903 -PotEng = -4006.7793 E_bond = 1.2778 E_angle = 2.7799 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.9895 -E_coul = 14704.8106 E_long = -19509.6372 Press = 999.4650 -Volume = 10790.9390 -SHAKE stats (type/ave/delta) on step 102000 - 3 0.999879 5.22384e-06 - 4 109.47 0.000388435 ----------------- Step 102000 ----- CPU = 267.7305 (sec) ---------------- -TotEng = -3383.2798 KinEng = 617.9214 Temp = 284.7525 -PotEng = -4001.2011 E_bond = 2.5797 E_angle = 4.1474 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.6957 -E_coul = 14761.4376 E_long = -19508.0615 Press = -253.6443 -Volume = 10799.4781 -SHAKE stats (type/ave/delta) on step 103000 - 3 1.00001 4.58393e-06 - 4 109.47 0.000422812 ----------------- Step 103000 ----- CPU = 270.3038 (sec) ---------------- -TotEng = -3363.1906 KinEng = 644.0215 Temp = 296.7800 -PotEng = -4007.2121 E_bond = 2.9067 E_angle = 3.4328 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.7515 -E_coul = 14787.4429 E_long = -19507.7461 Press = -1115.9352 -Volume = 10940.0326 -SHAKE stats (type/ave/delta) on step 104000 - 3 1.00002 8.42634e-06 - 4 109.47 0.000616045 ----------------- Step 104000 ----- CPU = 272.9016 (sec) ---------------- -TotEng = -3400.9153 KinEng = 667.3646 Temp = 307.5371 -PotEng = -4068.2800 E_bond = 2.6622 E_angle = 2.1175 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 802.6731 -E_coul = 14636.1283 E_long = -19511.8611 Press = 891.7742 -Volume = 10625.2899 -SHAKE stats (type/ave/delta) on step 105000 - 3 1.00003 3.6649e-06 - 4 109.47 0.000400373 ----------------- Step 105000 ----- CPU = 275.4748 (sec) ---------------- -TotEng = -3358.7226 KinEng = 651.6266 Temp = 300.2846 -PotEng = -4010.3492 E_bond = 1.4068 E_angle = 2.7525 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.0483 -E_coul = 14788.2513 E_long = -19509.8082 Press = -928.7997 -Volume = 10982.6466 -SHAKE stats (type/ave/delta) on step 106000 - 3 0.99998 4.19398e-06 - 4 109.47 0.00041429 ----------------- Step 106000 ----- CPU = 278.0575 (sec) ---------------- -TotEng = -3359.7985 KinEng = 647.7469 Temp = 298.4968 -PotEng = -4007.5454 E_bond = 2.2071 E_angle = 3.8528 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.6263 -E_coul = 14736.0203 E_long = -19508.2518 Press = 127.1656 -Volume = 10796.5320 -SHAKE stats (type/ave/delta) on step 107000 - 3 1.00009 5.77386e-06 - 4 109.47 0.000449493 ----------------- Step 107000 ----- CPU = 280.6715 (sec) ---------------- -TotEng = -3410.7803 KinEng = 658.0669 Temp = 303.2525 -PotEng = -4068.8472 E_bond = 3.0438 E_angle = 1.6513 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 835.7892 -E_coul = 14600.8773 E_long = -19510.2088 Press = 1889.9585 -Volume = 10567.0840 -SHAKE stats (type/ave/delta) on step 108000 - 3 0.999953 5.59478e-06 - 4 109.47 0.00046323 ----------------- Step 108000 ----- CPU = 283.3857 (sec) ---------------- -TotEng = -3332.7882 KinEng = 643.9148 Temp = 296.7309 -PotEng = -3976.7030 E_bond = 1.2939 E_angle = 1.9075 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 677.2796 -E_coul = 14849.7634 E_long = -19506.9474 Press = -1635.1534 -Volume = 10924.3076 -SHAKE stats (type/ave/delta) on step 109000 - 3 1.00003 7.46914e-06 - 4 109.47 0.000602461 ----------------- Step 109000 ----- CPU = 286.0345 (sec) ---------------- -TotEng = -3327.2253 KinEng = 632.3944 Temp = 291.4220 -PotEng = -3959.6197 E_bond = 1.1515 E_angle = 3.2362 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.2674 -E_coul = 14813.4989 E_long = -19508.7738 Press = 13.1743 -Volume = 10891.8572 -SHAKE stats (type/ave/delta) on step 110000 - 3 0.999998 4.7642e-06 - 4 109.47 0.000394075 ----------------- Step 110000 ----- CPU = 288.5822 (sec) ---------------- -TotEng = -3356.4561 KinEng = 644.8129 Temp = 297.1447 -PotEng = -4001.2690 E_bond = 2.7432 E_angle = 1.9789 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.5032 -E_coul = 14748.1794 E_long = -19508.6736 Press = -94.3609 -Volume = 10771.2451 -SHAKE stats (type/ave/delta) on step 111000 - 3 1 4.29539e-06 - 4 109.47 0.000394212 ----------------- Step 111000 ----- CPU = 291.1244 (sec) ---------------- -TotEng = -3364.7036 KinEng = 631.4599 Temp = 290.9914 -PotEng = -3996.1634 E_bond = 1.0598 E_angle = 1.4086 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.2092 -E_coul = 14770.9081 E_long = -19506.7491 Press = 45.7150 -Volume = 10656.9627 -SHAKE stats (type/ave/delta) on step 112000 - 3 0.999993 5.97349e-06 - 4 109.47 0.000530948 ----------------- Step 112000 ----- CPU = 293.7292 (sec) ---------------- -TotEng = -3367.1494 KinEng = 657.5294 Temp = 303.0048 -PotEng = -4024.6787 E_bond = 1.1431 E_angle = 2.7189 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.1585 -E_coul = 14692.8394 E_long = -19508.5386 Press = 1360.5807 -Volume = 10458.5995 -SHAKE stats (type/ave/delta) on step 113000 - 3 0.999941 6.42162e-06 - 4 109.47 0.000768703 ----------------- Step 113000 ----- CPU = 296.3126 (sec) ---------------- -TotEng = -3420.5670 KinEng = 656.2383 Temp = 302.4098 -PotEng = -4076.8052 E_bond = 2.1259 E_angle = 0.9715 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.0794 -E_coul = 14625.7276 E_long = -19510.7096 Press = 558.7891 -Volume = 10631.8024 -SHAKE stats (type/ave/delta) on step 114000 - 3 1.00007 7.13822e-06 - 4 109.47 0.000556798 ----------------- Step 114000 ----- CPU = 298.9356 (sec) ---------------- -TotEng = -3316.1311 KinEng = 658.9383 Temp = 303.6541 -PotEng = -3975.0694 E_bond = 0.9589 E_angle = 0.8165 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.0111 -E_coul = 14778.5119 E_long = -19509.3678 Press = 510.3562 -Volume = 10917.0900 -SHAKE stats (type/ave/delta) on step 115000 - 3 1.00008 3.68787e-06 - 4 109.47 0.00037612 ----------------- Step 115000 ----- CPU = 301.5526 (sec) ---------------- -TotEng = -3331.1548 KinEng = 649.4768 Temp = 299.2940 -PotEng = -3980.6316 E_bond = 2.8578 E_angle = 3.0256 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.8803 -E_coul = 14832.2763 E_long = -19508.6716 Press = -1006.1903 -Volume = 10737.9592 -SHAKE stats (type/ave/delta) on step 116000 - 3 0.999933 4.7877e-06 - 4 109.47 0.00051974 ----------------- Step 116000 ----- CPU = 304.1801 (sec) ---------------- -TotEng = -3395.5939 KinEng = 636.4618 Temp = 293.2964 -PotEng = -4032.0557 E_bond = 1.5032 E_angle = 2.3295 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.7682 -E_coul = 14685.7825 E_long = -19506.4392 Press = 584.0460 -Volume = 10710.4563 -SHAKE stats (type/ave/delta) on step 117000 - 3 0.999984 9.3518e-06 - 4 109.47 0.000678252 ----------------- Step 117000 ----- CPU = 306.7505 (sec) ---------------- -TotEng = -3327.8393 KinEng = 639.7426 Temp = 294.8082 -PotEng = -3967.5819 E_bond = 2.3728 E_angle = 2.8036 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.4821 -E_coul = 14775.5299 E_long = -19507.7704 Press = 385.4708 -Volume = 10730.5846 -SHAKE stats (type/ave/delta) on step 118000 - 3 1.00007 4.17951e-06 - 4 109.47 0.000393709 ----------------- Step 118000 ----- CPU = 309.3614 (sec) ---------------- -TotEng = -3369.7343 KinEng = 662.0922 Temp = 305.1075 -PotEng = -4031.8265 E_bond = 1.3588 E_angle = 1.9618 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.2324 -E_coul = 14676.2682 E_long = -19508.6477 Press = 893.1467 -Volume = 10776.8624 -SHAKE stats (type/ave/delta) on step 119000 - 3 1.00004 1.67072e-05 - 4 109.47 0.000899991 ----------------- Step 119000 ----- CPU = 311.9382 (sec) ---------------- -TotEng = -3348.8582 KinEng = 672.3043 Temp = 309.8134 -PotEng = -4021.1625 E_bond = 1.6070 E_angle = 2.1588 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 816.0733 -E_coul = 14666.0770 E_long = -19507.0787 Press = 971.4831 -Volume = 10834.3536 -SHAKE stats (type/ave/delta) on step 120000 - 3 0.99993 4.16998e-06 - 4 109.47 0.000396193 ----------------- Step 120000 ----- CPU = 314.6622 (sec) ---------------- -TotEng = -3461.5138 KinEng = 612.9746 Temp = 282.4729 -PotEng = -4074.4885 E_bond = 1.2159 E_angle = 4.5779 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.3842 -E_coul = 14665.5640 E_long = -19509.2305 Press = -273.6322 -Volume = 10695.9203 -SHAKE stats (type/ave/delta) on step 121000 - 3 1.00008 1.00661e-05 - 4 109.47 0.000725403 ----------------- Step 121000 ----- CPU = 317.2919 (sec) ---------------- -TotEng = -3358.8672 KinEng = 667.2844 Temp = 307.5001 -PotEng = -4026.1516 E_bond = 2.9420 E_angle = 2.2136 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.2873 -E_coul = 14710.8576 E_long = -19509.4521 Press = 112.3798 -Volume = 10854.9279 -SHAKE stats (type/ave/delta) on step 122000 - 3 1.00005 4.28484e-06 - 4 109.47 0.000353814 ----------------- Step 122000 ----- CPU = 319.9598 (sec) ---------------- -TotEng = -3389.0023 KinEng = 637.0513 Temp = 293.5680 -PotEng = -4026.0536 E_bond = 2.0390 E_angle = 1.3731 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 875.7538 -E_coul = 14602.2924 E_long = -19507.5120 Press = 1991.4585 -Volume = 10937.7804 -SHAKE stats (type/ave/delta) on step 123000 - 3 1.00004 5.90739e-06 - 4 109.47 0.000638255 ----------------- Step 123000 ----- CPU = 322.5978 (sec) ---------------- -TotEng = -3352.2239 KinEng = 671.0719 Temp = 309.2455 -PotEng = -4023.2958 E_bond = 1.9686 E_angle = 3.1269 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.7579 -E_coul = 14786.8916 E_long = -19510.0408 Press = -1234.2697 -Volume = 10936.9540 -SHAKE stats (type/ave/delta) on step 124000 - 3 0.999994 6.17428e-06 - 4 109.47 0.000631089 ----------------- Step 124000 ----- CPU = 325.2513 (sec) ---------------- -TotEng = -3359.7100 KinEng = 659.4836 Temp = 303.9053 -PotEng = -4019.1936 E_bond = 2.0520 E_angle = 2.1931 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.3133 -E_coul = 14721.3658 E_long = -19509.1178 Press = 318.3882 -Volume = 10625.3471 -SHAKE stats (type/ave/delta) on step 125000 - 3 1.00006 1.78086e-05 - 4 109.47 0.00118137 ----------------- Step 125000 ----- CPU = 327.8930 (sec) ---------------- -TotEng = -3387.3799 KinEng = 640.3779 Temp = 295.1010 -PotEng = -4027.7578 E_bond = 1.0712 E_angle = 3.0602 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.1804 -E_coul = 14732.7942 E_long = -19506.8637 Press = -497.7773 -Volume = 10801.9436 -SHAKE stats (type/ave/delta) on step 126000 - 3 0.999897 1.29644e-05 - 4 109.47 0.00139213 ----------------- Step 126000 ----- CPU = 330.5917 (sec) ---------------- -TotEng = -3316.2914 KinEng = 644.6924 Temp = 297.0892 -PotEng = -3960.9838 E_bond = 0.8270 E_angle = 2.2713 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.4770 -E_coul = 14825.2231 E_long = -19506.7823 Press = -520.1221 -Volume = 10997.0086 -SHAKE stats (type/ave/delta) on step 127000 - 3 0.99998 7.14873e-06 - 4 109.47 0.000582573 ----------------- Step 127000 ----- CPU = 333.3613 (sec) ---------------- -TotEng = -3362.6722 KinEng = 662.0308 Temp = 305.0791 -PotEng = -4024.7030 E_bond = 1.3894 E_angle = 2.3564 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 806.6866 -E_coul = 14671.6779 E_long = -19506.8133 Press = 735.5046 -Volume = 10746.7477 -SHAKE stats (type/ave/delta) on step 128000 - 3 1.00007 9.47096e-06 - 4 109.47 0.00065317 ----------------- Step 128000 ----- CPU = 336.0695 (sec) ---------------- -TotEng = -3363.3411 KinEng = 640.5278 Temp = 295.1700 -PotEng = -4003.8689 E_bond = 2.7879 E_angle = 3.4693 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.0545 -E_coul = 14720.2999 E_long = -19508.4804 Press = 804.4823 -Volume = 10777.6025 -SHAKE stats (type/ave/delta) on step 129000 - 3 1.00009 7.03837e-06 - 4 109.47 0.000620448 ----------------- Step 129000 ----- CPU = 338.7688 (sec) ---------------- -TotEng = -3376.5376 KinEng = 664.3832 Temp = 306.1632 -PotEng = -4040.9208 E_bond = 2.5435 E_angle = 3.0495 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.7240 -E_coul = 14685.7386 E_long = -19507.9765 Press = 246.4119 -Volume = 10716.6370 -SHAKE stats (type/ave/delta) on step 130000 - 3 1.00011 5.89797e-06 - 4 109.47 0.000612352 ----------------- Step 130000 ----- CPU = 341.5069 (sec) ---------------- -TotEng = -3326.4286 KinEng = 635.5339 Temp = 292.8688 -PotEng = -3961.9625 E_bond = 1.4747 E_angle = 5.9125 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.0765 -E_coul = 14826.4703 E_long = -19508.8966 Press = -205.6695 -Volume = 10949.4939 -SHAKE stats (type/ave/delta) on step 131000 - 3 1.00001 6.43737e-06 - 4 109.47 0.000596843 ----------------- Step 131000 ----- CPU = 344.3175 (sec) ---------------- -TotEng = -3354.8357 KinEng = 673.0103 Temp = 310.1388 -PotEng = -4027.8460 E_bond = 2.7688 E_angle = 2.9257 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.1613 -E_coul = 14709.2966 E_long = -19509.9984 Press = -135.2071 -Volume = 10983.1632 -SHAKE stats (type/ave/delta) on step 132000 - 3 1.0001 3.4564e-06 - 4 109.47 0.000355054 ----------------- Step 132000 ----- CPU = 346.9260 (sec) ---------------- -TotEng = -3372.2868 KinEng = 661.1714 Temp = 304.6831 -PotEng = -4033.4582 E_bond = 2.2835 E_angle = 4.1552 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.9030 -E_coul = 14728.3480 E_long = -19511.1478 Press = -461.2548 -Volume = 10916.3895 -SHAKE stats (type/ave/delta) on step 133000 - 3 0.999888 1.01818e-05 - 4 109.47 0.000964251 ----------------- Step 133000 ----- CPU = 349.4453 (sec) ---------------- -TotEng = -3355.5560 KinEng = 640.7610 Temp = 295.2775 -PotEng = -3996.3170 E_bond = 1.4184 E_angle = 5.4982 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.6415 -E_coul = 14765.1697 E_long = -19509.0449 Press = -599.1217 -Volume = 11038.0437 -SHAKE stats (type/ave/delta) on step 134000 - 3 0.99995 7.66857e-06 - 4 109.47 0.000650711 ----------------- Step 134000 ----- CPU = 351.9919 (sec) ---------------- -TotEng = -3397.1796 KinEng = 660.9618 Temp = 304.5865 -PotEng = -4058.1414 E_bond = 1.5804 E_angle = 3.1141 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.5163 -E_coul = 14693.3468 E_long = -19507.6990 Press = -645.2380 -Volume = 10904.3990 -SHAKE stats (type/ave/delta) on step 135000 - 3 1.0001 5.0033e-06 - 4 109.47 0.000371745 ----------------- Step 135000 ----- CPU = 354.5416 (sec) ---------------- -TotEng = -3380.2373 KinEng = 653.0014 Temp = 300.9182 -PotEng = -4033.2387 E_bond = 2.7001 E_angle = 2.4783 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.0479 -E_coul = 14700.3438 E_long = -19510.8088 Press = -133.5732 -Volume = 10808.6215 -SHAKE stats (type/ave/delta) on step 136000 - 3 0.999982 7.07728e-06 - 4 109.47 0.000512779 ----------------- Step 136000 ----- CPU = 357.0976 (sec) ---------------- -TotEng = -3364.5827 KinEng = 627.7341 Temp = 289.2744 -PotEng = -3992.3168 E_bond = 3.2985 E_angle = 3.4949 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.7564 -E_coul = 14787.3698 E_long = -19509.2364 Press = -590.6319 -Volume = 10932.6217 -SHAKE stats (type/ave/delta) on step 137000 - 3 1.00004 1.08466e-05 - 4 109.47 0.00115285 ----------------- Step 137000 ----- CPU = 359.7006 (sec) ---------------- -TotEng = -3372.7399 KinEng = 659.9511 Temp = 304.1208 -PotEng = -4032.6909 E_bond = 1.2958 E_angle = 4.2999 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.6537 -E_coul = 14692.0187 E_long = -19507.9590 Press = 105.8697 -Volume = 10898.9383 -SHAKE stats (type/ave/delta) on step 138000 - 3 0.999977 1.0667e-05 - 4 109.47 0.00071954 ----------------- Step 138000 ----- CPU = 362.3204 (sec) ---------------- -TotEng = -3391.8903 KinEng = 636.7641 Temp = 293.4357 -PotEng = -4028.6545 E_bond = 1.3448 E_angle = 1.1863 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.3431 -E_coul = 14734.4339 E_long = -19507.9626 Press = -244.1717 -Volume = 10687.1849 -SHAKE stats (type/ave/delta) on step 139000 - 3 1.00005 4.13922e-06 - 4 109.47 0.000479518 ----------------- Step 139000 ----- CPU = 364.9132 (sec) ---------------- -TotEng = -3339.2859 KinEng = 648.6823 Temp = 298.9278 -PotEng = -3987.9681 E_bond = 1.2435 E_angle = 6.2435 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.2257 -E_coul = 14769.1047 E_long = -19508.7854 Press = 91.5910 -Volume = 10740.3597 -SHAKE stats (type/ave/delta) on step 140000 - 3 1.00005 4.43748e-06 - 4 109.47 0.000427052 ----------------- Step 140000 ----- CPU = 367.5219 (sec) ---------------- -TotEng = -3287.3255 KinEng = 659.0603 Temp = 303.7103 -PotEng = -3946.3858 E_bond = 3.4844 E_angle = 3.8679 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.9195 -E_coul = 14807.2459 E_long = -19508.9034 Press = -211.3720 -Volume = 11084.6088 -SHAKE stats (type/ave/delta) on step 141000 - 3 0.999998 8.63678e-06 - 4 109.47 0.000716234 ----------------- Step 141000 ----- CPU = 370.1242 (sec) ---------------- -TotEng = -3312.4983 KinEng = 704.8151 Temp = 324.7951 -PotEng = -4017.3134 E_bond = 1.2256 E_angle = 4.9707 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.8521 -E_coul = 14703.2822 E_long = -19508.6440 Press = 853.4740 -Volume = 10733.0480 -SHAKE stats (type/ave/delta) on step 142000 - 3 0.999968 7.38215e-06 - 4 109.47 0.000765884 ----------------- Step 142000 ----- CPU = 372.7171 (sec) ---------------- -TotEng = -3299.9106 KinEng = 669.8400 Temp = 308.6778 -PotEng = -3969.7507 E_bond = 3.5903 E_angle = 4.5972 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.8842 -E_coul = 14747.8773 E_long = -19508.6996 Press = 526.0473 -Volume = 10869.1740 -SHAKE stats (type/ave/delta) on step 143000 - 3 0.999927 3.84781e-06 - 4 109.47 0.000379004 ----------------- Step 143000 ----- CPU = 375.5013 (sec) ---------------- -TotEng = -3353.8386 KinEng = 662.8617 Temp = 305.4620 -PotEng = -4016.7003 E_bond = 1.2698 E_angle = 6.5867 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.5029 -E_coul = 14753.6187 E_long = -19508.6784 Press = -212.7571 -Volume = 10740.5651 -SHAKE stats (type/ave/delta) on step 144000 - 3 0.999884 2.61332e-05 - 4 109.47 0.0022663 ----------------- Step 144000 ----- CPU = 378.1438 (sec) ---------------- -TotEng = -3389.5269 KinEng = 643.6026 Temp = 296.5870 -PotEng = -4033.1295 E_bond = 1.6671 E_angle = 2.5866 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.3450 -E_coul = 14720.4665 E_long = -19508.1946 Press = 68.7726 -Volume = 10561.3252 -SHAKE stats (type/ave/delta) on step 145000 - 3 1.00001 1.31767e-05 - 4 109.47 0.00155876 ----------------- Step 145000 ----- CPU = 380.7506 (sec) ---------------- -TotEng = -3399.4763 KinEng = 654.8093 Temp = 301.7513 -PotEng = -4054.2857 E_bond = 3.8447 E_angle = 3.9602 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.9339 -E_coul = 14691.9043 E_long = -19509.9288 Press = -551.1289 -Volume = 10841.4527 -SHAKE stats (type/ave/delta) on step 146000 - 3 1.00002 5.92298e-06 - 4 109.47 0.000410846 ----------------- Step 146000 ----- CPU = 383.3178 (sec) ---------------- -TotEng = -3388.3240 KinEng = 645.2954 Temp = 297.3671 -PotEng = -4033.6194 E_bond = 3.1035 E_angle = 4.5231 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 828.3146 -E_coul = 14637.1852 E_long = -19506.7458 Press = 1007.1760 -Volume = 10885.0768 -SHAKE stats (type/ave/delta) on step 147000 - 3 1.00002 1.11985e-05 - 4 109.47 0.00100588 ----------------- Step 147000 ----- CPU = 385.9519 (sec) ---------------- -TotEng = -3366.2511 KinEng = 664.0179 Temp = 305.9949 -PotEng = -4030.2690 E_bond = 1.6176 E_angle = 4.3887 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.8967 -E_coul = 14728.5691 E_long = -19508.7411 Press = -239.9148 -Volume = 10838.7921 -SHAKE stats (type/ave/delta) on step 148000 - 3 1.00012 4.39206e-06 - 4 109.47 0.000399531 ----------------- Step 148000 ----- CPU = 388.6067 (sec) ---------------- -TotEng = -3363.2236 KinEng = 638.8842 Temp = 294.4127 -PotEng = -4002.1078 E_bond = 1.4805 E_angle = 3.6735 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.3747 -E_coul = 14732.9840 E_long = -19506.6205 Press = -59.9105 -Volume = 10974.4503 -SHAKE stats (type/ave/delta) on step 149000 - 3 1.00007 9.6878e-06 - 4 109.47 0.000799329 ----------------- Step 149000 ----- CPU = 391.2973 (sec) ---------------- -TotEng = -3435.8692 KinEng = 637.8206 Temp = 293.9225 -PotEng = -4073.6898 E_bond = 1.0339 E_angle = 5.0979 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.4943 -E_coul = 14657.1135 E_long = -19509.4293 Press = -89.9684 -Volume = 10773.3134 -SHAKE stats (type/ave/delta) on step 150000 - 3 1.00005 4.75466e-06 - 4 109.47 0.000408107 ----------------- Step 150000 ----- CPU = 393.9823 (sec) ---------------- -TotEng = -3354.2439 KinEng = 669.0713 Temp = 308.3235 -PotEng = -4023.3152 E_bond = 0.8235 E_angle = 5.5036 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.4884 -E_coul = 14720.9744 E_long = -19507.1050 Press = -63.7602 -Volume = 10855.1460 -SHAKE stats (type/ave/delta) on step 151000 - 3 0.999963 4.85028e-06 - 4 109.47 0.000526088 ----------------- Step 151000 ----- CPU = 396.5803 (sec) ---------------- -TotEng = -3354.1902 KinEng = 647.6738 Temp = 298.4631 -PotEng = -4001.8640 E_bond = 2.4840 E_angle = 4.3732 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.6378 -E_coul = 14758.5313 E_long = -19508.8902 Press = -422.6589 -Volume = 10938.3287 -SHAKE stats (type/ave/delta) on step 152000 - 3 1.00002 4.49188e-06 - 4 109.47 0.000436944 ----------------- Step 152000 ----- CPU = 399.1970 (sec) ---------------- -TotEng = -3409.3164 KinEng = 622.8848 Temp = 287.0398 -PotEng = -4032.2012 E_bond = 1.7217 E_angle = 4.7981 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.0808 -E_coul = 14714.9248 E_long = -19511.7266 Press = 155.0357 -Volume = 10724.6462 -SHAKE stats (type/ave/delta) on step 153000 - 3 0.999992 4.939e-06 - 4 109.47 0.000387878 ----------------- Step 153000 ----- CPU = 401.8966 (sec) ---------------- -TotEng = -3402.8989 KinEng = 610.8191 Temp = 281.4796 -PotEng = -4013.7180 E_bond = 0.8210 E_angle = 1.4441 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.3074 -E_coul = 14722.6198 E_long = -19508.9103 Press = -3.2224 -Volume = 10830.7173 -SHAKE stats (type/ave/delta) on step 154000 - 3 0.999928 8.20347e-06 - 4 109.47 0.000609906 ----------------- Step 154000 ----- CPU = 404.8694 (sec) ---------------- -TotEng = -3364.7130 KinEng = 671.9619 Temp = 309.6556 -PotEng = -4036.6749 E_bond = 0.8721 E_angle = 2.0194 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.8121 -E_coul = 14705.2239 E_long = -19509.6024 Press = 96.8631 -Volume = 10970.0387 -SHAKE stats (type/ave/delta) on step 155000 - 3 0.999962 5.74452e-06 - 4 109.47 0.000487316 ----------------- Step 155000 ----- CPU = 407.6182 (sec) ---------------- -TotEng = -3366.7865 KinEng = 671.6415 Temp = 309.5080 -PotEng = -4038.4280 E_bond = 1.7761 E_angle = 2.6470 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.7086 -E_coul = 14687.8550 E_long = -19509.4147 Press = 160.2448 -Volume = 10874.9572 -SHAKE stats (type/ave/delta) on step 156000 - 3 1.00001 3.91445e-06 - 4 109.47 0.00035021 ----------------- Step 156000 ----- CPU = 410.3278 (sec) ---------------- -TotEng = -3324.1055 KinEng = 685.1494 Temp = 315.7327 -PotEng = -4009.2549 E_bond = 2.5452 E_angle = 2.3440 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.1024 -E_coul = 14719.1329 E_long = -19508.3793 Press = 54.6071 -Volume = 11085.1217 -SHAKE stats (type/ave/delta) on step 157000 - 3 1.00002 8.10387e-06 - 4 109.47 0.00069357 ----------------- Step 157000 ----- CPU = 413.0869 (sec) ---------------- -TotEng = -3386.7276 KinEng = 619.7559 Temp = 285.5979 -PotEng = -4006.4834 E_bond = 3.8232 E_angle = 1.4773 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.2243 -E_coul = 14708.4088 E_long = -19507.4170 Press = 693.7914 -Volume = 10808.0175 -SHAKE stats (type/ave/delta) on step 158000 - 3 0.999945 4.77889e-06 - 4 109.47 0.000402245 ----------------- Step 158000 ----- CPU = 415.8037 (sec) ---------------- -TotEng = -3386.5456 KinEng = 635.4881 Temp = 292.8476 -PotEng = -4022.0336 E_bond = 1.8105 E_angle = 4.2727 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.0237 -E_coul = 14734.7767 E_long = -19510.9172 Press = -313.8610 -Volume = 10841.8205 -SHAKE stats (type/ave/delta) on step 159000 - 3 0.999938 7.41314e-06 - 4 109.47 0.000713689 ----------------- Step 159000 ----- CPU = 418.5807 (sec) ---------------- -TotEng = -3321.5083 KinEng = 638.4248 Temp = 294.2009 -PotEng = -3959.9331 E_bond = 1.5122 E_angle = 3.0326 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.0212 -E_coul = 14778.8781 E_long = -19506.3772 Press = 464.7350 -Volume = 10844.1096 -SHAKE stats (type/ave/delta) on step 160000 - 3 1.00002 4.65761e-06 - 4 109.47 0.000442643 ----------------- Step 160000 ----- CPU = 421.3532 (sec) ---------------- -TotEng = -3343.0480 KinEng = 650.1817 Temp = 299.6188 -PotEng = -3993.2298 E_bond = 2.0245 E_angle = 2.7912 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.0528 -E_coul = 14741.1147 E_long = -19507.2130 Press = 116.1192 -Volume = 10908.0543 -SHAKE stats (type/ave/delta) on step 161000 - 3 0.999949 3.65329e-06 - 4 109.47 0.000367867 ----------------- Step 161000 ----- CPU = 424.1211 (sec) ---------------- -TotEng = -3332.3700 KinEng = 660.9032 Temp = 304.5595 -PotEng = -3993.2732 E_bond = 0.9861 E_angle = 2.4905 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.3871 -E_coul = 14786.2541 E_long = -19506.3909 Press = -46.1557 -Volume = 10736.9915 -SHAKE stats (type/ave/delta) on step 162000 - 3 0.99999 6.59499e-06 - 4 109.47 0.000451343 ----------------- Step 162000 ----- CPU = 426.9157 (sec) ---------------- -TotEng = -3424.8504 KinEng = 637.1386 Temp = 293.6082 -PotEng = -4061.9889 E_bond = 0.2769 E_angle = 2.1036 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.0783 -E_coul = 14663.1398 E_long = -19507.5875 Press = 228.2986 -Volume = 10681.7100 -SHAKE stats (type/ave/delta) on step 163000 - 3 1.00003 4.16514e-06 - 4 109.47 0.000446696 ----------------- Step 163000 ----- CPU = 429.7231 (sec) ---------------- -TotEng = -3318.1329 KinEng = 686.7186 Temp = 316.4559 -PotEng = -4004.8515 E_bond = 1.1094 E_angle = 2.2153 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.9519 -E_coul = 14712.7468 E_long = -19506.8750 Press = 342.5020 -Volume = 11008.2834 -SHAKE stats (type/ave/delta) on step 164000 - 3 0.99998 6.82477e-06 - 4 109.47 0.000593233 ----------------- Step 164000 ----- CPU = 432.6436 (sec) ---------------- -TotEng = -3331.1609 KinEng = 664.6115 Temp = 306.2684 -PotEng = -3995.7724 E_bond = 0.6499 E_angle = 1.7268 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.9599 -E_coul = 14795.9292 E_long = -19510.0382 Press = -593.7650 -Volume = 11021.3632 -SHAKE stats (type/ave/delta) on step 165000 - 3 1.00005 6.08684e-06 - 4 109.47 0.000488658 ----------------- Step 165000 ----- CPU = 435.4895 (sec) ---------------- -TotEng = -3292.3147 KinEng = 676.7737 Temp = 311.8730 -PotEng = -3969.0883 E_bond = 0.8806 E_angle = 1.5997 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.2072 -E_coul = 14801.3229 E_long = -19509.0987 Press = -246.6705 -Volume = 10892.3019 -SHAKE stats (type/ave/delta) on step 166000 - 3 1.00013 1.42393e-05 - 4 109.47 0.00173478 ----------------- Step 166000 ----- CPU = 438.0853 (sec) ---------------- -TotEng = -3369.0596 KinEng = 629.1847 Temp = 289.9429 -PotEng = -3998.2443 E_bond = 1.2756 E_angle = 2.2643 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.2253 -E_coul = 14739.8110 E_long = -19510.8205 Press = 544.1686 -Volume = 10746.0963 -SHAKE stats (type/ave/delta) on step 167000 - 3 0.999945 3.75475e-06 - 4 109.47 0.000395926 ----------------- Step 167000 ----- CPU = 440.7225 (sec) ---------------- -TotEng = -3364.5324 KinEng = 658.6418 Temp = 303.5174 -PotEng = -4023.1742 E_bond = 1.0024 E_angle = 2.2276 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.1796 -E_coul = 14744.0255 E_long = -19509.6092 Press = -422.2427 -Volume = 10815.1516 -SHAKE stats (type/ave/delta) on step 168000 - 3 0.999981 1.28421e-05 - 4 109.47 0.000977429 ----------------- Step 168000 ----- CPU = 443.3754 (sec) ---------------- -TotEng = -3341.9158 KinEng = 665.4477 Temp = 306.6537 -PotEng = -4007.3635 E_bond = 0.6613 E_angle = 1.3623 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.2888 -E_coul = 14706.4426 E_long = -19511.1183 Press = 1069.4389 -Volume = 10801.2090 -SHAKE stats (type/ave/delta) on step 169000 - 3 0.999966 4.50696e-06 - 4 109.47 0.000373035 ----------------- Step 169000 ----- CPU = 446.0105 (sec) ---------------- -TotEng = -3310.7735 KinEng = 647.5893 Temp = 298.4241 -PotEng = -3958.3628 E_bond = 0.8727 E_angle = 1.5022 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.5139 -E_coul = 14853.0002 E_long = -19507.2516 Press = -647.5280 -Volume = 10832.3504 -SHAKE stats (type/ave/delta) on step 170000 - 3 1.00004 5.20452e-06 - 4 109.47 0.00041458 ----------------- Step 170000 ----- CPU = 448.6655 (sec) ---------------- -TotEng = -3348.6487 KinEng = 676.4616 Temp = 311.7292 -PotEng = -4025.1103 E_bond = 0.9771 E_angle = 2.7679 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.7510 -E_coul = 14721.1316 E_long = -19506.7379 Press = 146.8001 -Volume = 10715.0430 -SHAKE stats (type/ave/delta) on step 171000 - 3 0.999839 5.37716e-06 - 4 109.47 0.000478421 ----------------- Step 171000 ----- CPU = 451.3530 (sec) ---------------- -TotEng = -3440.8126 KinEng = 649.5915 Temp = 299.3468 -PotEng = -4090.4041 E_bond = 1.0930 E_angle = 0.9397 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.6972 -E_coul = 14622.1763 E_long = -19509.3103 Press = 468.3559 -Volume = 10661.8366 -SHAKE stats (type/ave/delta) on step 172000 - 3 1.00009 3.74683e-06 - 4 109.47 0.00038413 ----------------- Step 172000 ----- CPU = 454.0701 (sec) ---------------- -TotEng = -3409.8247 KinEng = 631.6809 Temp = 291.0932 -PotEng = -4041.5056 E_bond = 1.2314 E_angle = 2.1463 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.4703 -E_coul = 14684.3111 E_long = -19509.6646 Press = 329.4311 -Volume = 10710.3179 -SHAKE stats (type/ave/delta) on step 173000 - 3 1.00009 1.24929e-05 - 4 109.47 0.000913852 ----------------- Step 173000 ----- CPU = 456.7256 (sec) ---------------- -TotEng = -3400.2083 KinEng = 629.9895 Temp = 290.3138 -PotEng = -4030.1978 E_bond = 0.5467 E_angle = 1.9306 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.3463 -E_coul = 14759.8248 E_long = -19507.8462 Press = -1158.4434 -Volume = 11023.3551 -SHAKE stats (type/ave/delta) on step 174000 - 3 1.00001 8.71695e-06 - 4 109.47 0.000748383 ----------------- Step 174000 ----- CPU = 459.3457 (sec) ---------------- -TotEng = -3338.9842 KinEng = 610.9947 Temp = 281.5605 -PotEng = -3949.9789 E_bond = 0.4511 E_angle = 2.8014 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.3472 -E_coul = 14818.4803 E_long = -19508.0588 Press = -161.3716 -Volume = 11148.4757 -SHAKE stats (type/ave/delta) on step 175000 - 3 1.00002 5.20327e-06 - 4 109.47 0.000440837 ----------------- Step 175000 ----- CPU = 462.0287 (sec) ---------------- -TotEng = -3400.3782 KinEng = 648.8807 Temp = 299.0193 -PotEng = -4049.2589 E_bond = 0.7469 E_angle = 0.6930 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.1233 -E_coul = 14692.5517 E_long = -19507.3737 Press = -491.1776 -Volume = 11075.3294 -SHAKE stats (type/ave/delta) on step 176000 - 3 0.999921 9.36038e-06 - 4 109.47 0.000705559 ----------------- Step 176000 ----- CPU = 464.8377 (sec) ---------------- -TotEng = -3298.9515 KinEng = 675.9468 Temp = 311.4920 -PotEng = -3974.8984 E_bond = 0.7002 E_angle = 0.9025 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.8468 -E_coul = 14784.0776 E_long = -19509.4255 Press = 739.6516 -Volume = 10657.2800 -SHAKE stats (type/ave/delta) on step 177000 - 3 0.999972 5.90378e-06 - 4 109.47 0.000540973 ----------------- Step 177000 ----- CPU = 467.4658 (sec) ---------------- -TotEng = -3392.5622 KinEng = 667.3626 Temp = 307.5361 -PotEng = -4059.9248 E_bond = 1.1059 E_angle = 1.3323 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 804.6626 -E_coul = 14642.5433 E_long = -19509.5688 Press = 782.1770 -Volume = 10869.4776 -SHAKE stats (type/ave/delta) on step 178000 - 3 0.99991 5.38918e-06 - 4 109.47 0.00039391 ----------------- Step 178000 ----- CPU = 470.1001 (sec) ---------------- -TotEng = -3358.8211 KinEng = 645.5416 Temp = 297.4806 -PotEng = -4004.3628 E_bond = 0.6007 E_angle = 1.7192 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.5018 -E_coul = 14775.1493 E_long = -19507.3338 Press = -616.9288 -Volume = 10910.2381 -SHAKE stats (type/ave/delta) on step 179000 - 3 0.999874 4.06495e-06 - 4 109.47 0.000361761 ----------------- Step 179000 ----- CPU = 472.8268 (sec) ---------------- -TotEng = -3363.6597 KinEng = 624.7177 Temp = 287.8844 -PotEng = -3988.3774 E_bond = 0.9292 E_angle = 1.2969 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.9878 -E_coul = 14739.6175 E_long = -19505.2088 Press = 416.6856 -Volume = 10878.1553 -SHAKE stats (type/ave/delta) on step 180000 - 3 1.00004 6.03063e-06 - 4 109.47 0.00045173 ----------------- Step 180000 ----- CPU = 475.5060 (sec) ---------------- -TotEng = -3335.2248 KinEng = 691.9497 Temp = 318.8665 -PotEng = -4027.1745 E_bond = 1.8404 E_angle = 1.9871 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.3340 -E_coul = 14722.3800 E_long = -19508.7161 Press = -4.4549 -Volume = 10768.9407 -SHAKE stats (type/ave/delta) on step 181000 - 3 1.00021 1.22199e-05 - 4 109.47 0.00085779 ----------------- Step 181000 ----- CPU = 478.2000 (sec) ---------------- -TotEng = -3362.3319 KinEng = 619.6948 Temp = 285.5697 -PotEng = -3982.0267 E_bond = 2.1391 E_angle = 0.7962 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.9821 -E_coul = 14807.9616 E_long = -19510.9057 Press = -755.1184 -Volume = 11019.8137 -SHAKE stats (type/ave/delta) on step 182000 - 3 0.999926 5.82693e-06 - 4 109.47 0.000451109 ----------------- Step 182000 ----- CPU = 480.8661 (sec) ---------------- -TotEng = -3290.3650 KinEng = 683.1065 Temp = 314.7913 -PotEng = -3973.4716 E_bond = 2.0364 E_angle = 1.2324 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.8427 -E_coul = 14781.2540 E_long = -19510.8371 Press = 429.2874 -Volume = 10739.8949 -SHAKE stats (type/ave/delta) on step 183000 - 3 1 8.29891e-06 - 4 109.47 0.000931824 ----------------- Step 183000 ----- CPU = 483.4101 (sec) ---------------- -TotEng = -3438.0992 KinEng = 642.9729 Temp = 296.2968 -PotEng = -4081.0721 E_bond = 0.6641 E_angle = 2.1587 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.0335 -E_coul = 14668.4843 E_long = -19510.4126 Press = -184.9629 -Volume = 10818.2794 -SHAKE stats (type/ave/delta) on step 184000 - 3 0.999928 6.70843e-06 - 4 109.47 0.000596968 ----------------- Step 184000 ----- CPU = 486.0172 (sec) ---------------- -TotEng = -3413.8622 KinEng = 614.4898 Temp = 283.1711 -PotEng = -4028.3519 E_bond = 2.3186 E_angle = 1.4739 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.2919 -E_coul = 14746.9023 E_long = -19508.3387 Press = -971.4764 -Volume = 10920.9727 -SHAKE stats (type/ave/delta) on step 185000 - 3 1.00003 7.2774e-06 - 4 109.47 0.000517962 ----------------- Step 185000 ----- CPU = 488.5839 (sec) ---------------- -TotEng = -3345.5321 KinEng = 657.7622 Temp = 303.1120 -PotEng = -4003.2943 E_bond = 1.1402 E_angle = 1.6430 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.7369 -E_coul = 14765.8692 E_long = -19507.6835 Press = -711.2716 -Volume = 11038.1646 -SHAKE stats (type/ave/delta) on step 186000 - 3 0.999848 6.33181e-06 - 4 109.47 0.000561665 ----------------- Step 186000 ----- CPU = 491.1338 (sec) ---------------- -TotEng = -3392.4148 KinEng = 646.4621 Temp = 297.9047 -PotEng = -4038.8769 E_bond = 0.4043 E_angle = 1.5008 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 825.9422 -E_coul = 14640.0415 E_long = -19506.7657 Press = 865.7082 -Volume = 10973.0525 -SHAKE stats (type/ave/delta) on step 187000 - 3 0.999959 3.46207e-06 - 4 109.47 0.000348925 ----------------- Step 187000 ----- CPU = 493.7823 (sec) ---------------- -TotEng = -3340.6414 KinEng = 647.9572 Temp = 298.5937 -PotEng = -3988.5986 E_bond = 1.2486 E_angle = 2.1673 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.5225 -E_coul = 14754.1752 E_long = -19505.7123 Press = 170.0146 -Volume = 10830.5178 -SHAKE stats (type/ave/delta) on step 188000 - 3 1.00005 1.55713e-05 - 4 109.47 0.00178177 ----------------- Step 188000 ----- CPU = 496.3953 (sec) ---------------- -TotEng = -3376.5867 KinEng = 700.4615 Temp = 322.7889 -PotEng = -4077.0481 E_bond = 2.0582 E_angle = 2.1575 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.5410 -E_coul = 14650.1342 E_long = -19505.9391 Press = 274.4821 -Volume = 10786.7765 -SHAKE stats (type/ave/delta) on step 189000 - 3 1.00005 1.07572e-05 - 4 109.47 0.000810528 ----------------- Step 189000 ----- CPU = 498.9640 (sec) ---------------- -TotEng = -3369.1642 KinEng = 654.3495 Temp = 301.5394 -PotEng = -4023.5137 E_bond = 1.7493 E_angle = 1.1643 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.4559 -E_coul = 14750.4292 E_long = -19506.3125 Press = -586.2230 -Volume = 10827.8202 -SHAKE stats (type/ave/delta) on step 190000 - 3 0.999925 7.32306e-06 - 4 109.47 0.000547553 ----------------- Step 190000 ----- CPU = 501.5501 (sec) ---------------- -TotEng = -3374.9966 KinEng = 636.4747 Temp = 293.3023 -PotEng = -4011.4713 E_bond = 1.4385 E_angle = 2.3286 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.6223 -E_coul = 14758.8646 E_long = -19510.7254 Press = 159.2704 -Volume = 10681.7652 -SHAKE stats (type/ave/delta) on step 191000 - 3 0.999898 5.86724e-06 - 4 109.47 0.000626958 ----------------- Step 191000 ----- CPU = 504.2115 (sec) ---------------- -TotEng = -3364.0440 KinEng = 653.3804 Temp = 301.0928 -PotEng = -4017.4244 E_bond = 3.5722 E_angle = 2.4766 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.8093 -E_coul = 14712.9645 E_long = -19511.2470 Press = 253.6160 -Volume = 10815.0328 -SHAKE stats (type/ave/delta) on step 192000 - 3 0.999993 3.42865e-06 - 4 109.47 0.000367685 ----------------- Step 192000 ----- CPU = 506.8209 (sec) ---------------- -TotEng = -3384.0516 KinEng = 638.2864 Temp = 294.1372 -PotEng = -4022.3380 E_bond = 1.9124 E_angle = 2.5996 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.7065 -E_coul = 14702.6865 E_long = -19509.2430 Press = 561.7041 -Volume = 10652.8432 -SHAKE stats (type/ave/delta) on step 193000 - 3 0.999982 7.77414e-06 - 4 109.47 0.000669034 ----------------- Step 193000 ----- CPU = 509.4243 (sec) ---------------- -TotEng = -3405.7931 KinEng = 656.1605 Temp = 302.3740 -PotEng = -4061.9536 E_bond = 0.9632 E_angle = 1.1713 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.5386 -E_coul = 14654.5825 E_long = -19509.2091 Press = 766.1399 -Volume = 10747.7104 -SHAKE stats (type/ave/delta) on step 194000 - 3 1.00009 4.56086e-06 - 4 109.47 0.000463047 ----------------- Step 194000 ----- CPU = 511.9510 (sec) ---------------- -TotEng = -3420.6158 KinEng = 650.0466 Temp = 299.5565 -PotEng = -4070.6624 E_bond = 3.3414 E_angle = 1.9627 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.3515 -E_coul = 14669.8368 E_long = -19507.1548 Press = -441.5087 -Volume = 10847.1439 -SHAKE stats (type/ave/delta) on step 195000 - 3 0.999964 1.37712e-05 - 4 109.47 0.00139411 ----------------- Step 195000 ----- CPU = 514.5306 (sec) ---------------- -TotEng = -3398.4201 KinEng = 661.1649 Temp = 304.6801 -PotEng = -4059.5851 E_bond = 2.2332 E_angle = 2.7889 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.3396 -E_coul = 14697.7623 E_long = -19508.7091 Press = -724.4315 -Volume = 10831.7724 -SHAKE stats (type/ave/delta) on step 196000 - 3 0.999964 5.27517e-06 - 4 109.47 0.000542581 ----------------- Step 196000 ----- CPU = 517.1203 (sec) ---------------- -TotEng = -3379.2237 KinEng = 677.5810 Temp = 312.2450 -PotEng = -4056.8047 E_bond = 1.9071 E_angle = 3.2050 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.7788 -E_coul = 14680.4932 E_long = -19509.1888 Press = -37.3362 -Volume = 10738.8142 -SHAKE stats (type/ave/delta) on step 197000 - 3 0.99999 6.11966e-06 - 4 109.47 0.000791904 ----------------- Step 197000 ----- CPU = 519.7208 (sec) ---------------- -TotEng = -3436.2442 KinEng = 614.7555 Temp = 283.2936 -PotEng = -4050.9997 E_bond = 3.3750 E_angle = 5.8315 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.3511 -E_coul = 14677.1045 E_long = -19509.6617 Press = -51.3922 -Volume = 10716.8906 -SHAKE stats (type/ave/delta) on step 198000 - 3 1.00006 6.82392e-06 - 4 109.47 0.000546134 ----------------- Step 198000 ----- CPU = 522.2978 (sec) ---------------- -TotEng = -3348.3751 KinEng = 648.6963 Temp = 298.9343 -PotEng = -3997.0714 E_bond = 1.5250 E_angle = 3.7736 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.3082 -E_coul = 14736.2077 E_long = -19506.8860 Press = 224.4597 -Volume = 10786.0725 -SHAKE stats (type/ave/delta) on step 199000 - 3 1.00007 1.02984e-05 - 4 109.47 0.000665951 ----------------- Step 199000 ----- CPU = 525.1690 (sec) ---------------- -TotEng = -3319.0515 KinEng = 688.3577 Temp = 317.2112 -PotEng = -4007.4093 E_bond = 2.0272 E_angle = 3.6202 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.0924 -E_coul = 14702.2142 E_long = -19507.3632 Press = 939.2263 -Volume = 10772.3606 -SHAKE stats (type/ave/delta) on step 200000 - 3 0.999986 4.40427e-06 - 4 109.47 0.000364196 ----------------- Step 200000 ----- CPU = 527.8297 (sec) ---------------- -TotEng = -3383.0875 KinEng = 646.3243 Temp = 297.8412 -PotEng = -4029.4119 E_bond = 1.1406 E_angle = 4.4128 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.1584 -E_coul = 14677.7412 E_long = -19506.8648 Press = 502.3111 -Volume = 10776.5426 -SHAKE stats (type/ave/delta) on step 201000 - 3 0.99992 4.81683e-06 - 4 109.47 0.000371553 ----------------- Step 201000 ----- CPU = 530.5184 (sec) ---------------- -TotEng = -3319.0117 KinEng = 641.2332 Temp = 295.4951 -PotEng = -3960.2449 E_bond = 1.1549 E_angle = 2.5698 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.7270 -E_coul = 14766.4370 E_long = -19507.1336 Press = 953.3395 -Volume = 10896.0869 -SHAKE stats (type/ave/delta) on step 202000 - 3 1.00002 6.75244e-06 - 4 109.47 0.000865068 ----------------- Step 202000 ----- CPU = 533.1788 (sec) ---------------- -TotEng = -3341.7297 KinEng = 634.7061 Temp = 292.4873 -PotEng = -3976.4358 E_bond = 1.8241 E_angle = 5.1158 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.4437 -E_coul = 14775.6550 E_long = -19508.4744 Press = -603.0720 -Volume = 11181.1253 -SHAKE stats (type/ave/delta) on step 203000 - 3 0.999954 3.75585e-06 - 4 109.47 0.000406823 ----------------- Step 203000 ----- CPU = 535.8564 (sec) ---------------- -TotEng = -3346.6710 KinEng = 652.8633 Temp = 300.8546 -PotEng = -3999.5343 E_bond = 2.8793 E_angle = 2.1042 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.0370 -E_coul = 14728.1832 E_long = -19509.7380 Press = -47.7097 -Volume = 11087.7833 -SHAKE stats (type/ave/delta) on step 204000 - 3 0.999943 1.42858e-05 - 4 109.47 0.000971971 ----------------- Step 204000 ----- CPU = 538.6333 (sec) ---------------- -TotEng = -3322.3866 KinEng = 658.4559 Temp = 303.4317 -PotEng = -3980.8425 E_bond = 2.0385 E_angle = 1.8845 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.0760 -E_coul = 14730.4115 E_long = -19509.2530 Press = 912.3980 -Volume = 11048.5636 -SHAKE stats (type/ave/delta) on step 205000 - 3 1.00015 3.5057e-06 - 4 109.47 0.000423507 ----------------- Step 205000 ----- CPU = 541.3643 (sec) ---------------- -TotEng = -3387.9200 KinEng = 655.4886 Temp = 302.0644 -PotEng = -4043.4086 E_bond = 3.3066 E_angle = 2.6246 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.0794 -E_coul = 14713.7488 E_long = -19508.1681 Press = -851.3530 -Volume = 10905.5000 -SHAKE stats (type/ave/delta) on step 206000 - 3 1.00009 4.04109e-06 - 4 109.47 0.000402729 ----------------- Step 206000 ----- CPU = 544.0527 (sec) ---------------- -TotEng = -3326.4953 KinEng = 667.9071 Temp = 307.7871 -PotEng = -3994.4024 E_bond = 1.8604 E_angle = 4.6294 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 836.4515 -E_coul = 14671.0253 E_long = -19508.3689 Press = 1758.3615 -Volume = 10883.9281 -SHAKE stats (type/ave/delta) on step 207000 - 3 0.999914 6.15603e-06 - 4 109.47 0.000505961 ----------------- Step 207000 ----- CPU = 546.7481 (sec) ---------------- -TotEng = -3334.8531 KinEng = 687.9783 Temp = 317.0364 -PotEng = -4022.8314 E_bond = 1.6823 E_angle = 4.0321 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.0130 -E_coul = 14701.4931 E_long = -19507.0519 Press = -56.2350 -Volume = 11001.6840 -SHAKE stats (type/ave/delta) on step 208000 - 3 0.999942 3.90153e-06 - 4 109.47 0.000490554 ----------------- Step 208000 ----- CPU = 549.4823 (sec) ---------------- -TotEng = -3377.9025 KinEng = 660.6660 Temp = 304.4502 -PotEng = -4038.5685 E_bond = 1.3923 E_angle = 2.7664 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.1297 -E_coul = 14709.0489 E_long = -19509.9058 Press = 86.7454 -Volume = 10748.1308 -SHAKE stats (type/ave/delta) on step 209000 - 3 0.999978 5.37748e-06 - 4 109.47 0.000430822 ----------------- Step 209000 ----- CPU = 552.1664 (sec) ---------------- -TotEng = -3320.4807 KinEng = 656.6103 Temp = 302.5813 -PotEng = -3977.0911 E_bond = 1.8441 E_angle = 3.0193 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.2353 -E_coul = 14746.5713 E_long = -19508.7610 Press = 627.6050 -Volume = 11020.6841 -SHAKE stats (type/ave/delta) on step 210000 - 3 1.00001 6.79306e-06 - 4 109.47 0.000522623 ----------------- Step 210000 ----- CPU = 554.8642 (sec) ---------------- -TotEng = -3327.8274 KinEng = 652.1216 Temp = 300.5128 -PotEng = -3979.9490 E_bond = 4.5376 E_angle = 1.0236 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.7365 -E_coul = 14808.6774 E_long = -19508.9242 Press = -980.6087 -Volume = 11118.7216 -SHAKE stats (type/ave/delta) on step 211000 - 3 1.00004 5.20822e-06 - 4 109.47 0.000519716 ----------------- Step 211000 ----- CPU = 557.5464 (sec) ---------------- -TotEng = -3409.2489 KinEng = 626.7759 Temp = 288.8329 -PotEng = -4036.0248 E_bond = 1.4701 E_angle = 3.2636 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 820.5844 -E_coul = 14647.5299 E_long = -19508.8728 Press = 903.2383 -Volume = 11004.5485 -SHAKE stats (type/ave/delta) on step 212000 - 3 1.00006 4.77993e-06 - 4 109.47 0.00037646 ----------------- Step 212000 ----- CPU = 560.3918 (sec) ---------------- -TotEng = -3325.2856 KinEng = 652.1206 Temp = 300.5123 -PotEng = -3977.4062 E_bond = 2.4412 E_angle = 4.1166 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 800.8922 -E_coul = 14720.2235 E_long = -19505.0797 Press = 657.1715 -Volume = 11100.7781 -SHAKE stats (type/ave/delta) on step 213000 - 3 0.999964 8.37987e-06 - 4 109.47 0.000785429 ----------------- Step 213000 ----- CPU = 563.1438 (sec) ---------------- -TotEng = -3323.6716 KinEng = 623.5233 Temp = 287.3340 -PotEng = -3947.1949 E_bond = 3.2636 E_angle = 3.3117 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.9937 -E_coul = 14794.3235 E_long = -19508.0874 Press = -40.0655 -Volume = 11222.2520 -SHAKE stats (type/ave/delta) on step 214000 - 3 0.999951 4.85198e-06 - 4 109.47 0.000525392 ----------------- Step 214000 ----- CPU = 565.8011 (sec) ---------------- -TotEng = -3319.6843 KinEng = 663.5601 Temp = 305.7839 -PotEng = -3983.2445 E_bond = 1.8048 E_angle = 2.2334 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.6531 -E_coul = 14748.1119 E_long = -19508.0476 Press = 559.7996 -Volume = 10748.1013 -SHAKE stats (type/ave/delta) on step 215000 - 3 1.00001 4.52311e-06 - 4 109.47 0.000389212 ----------------- Step 215000 ----- CPU = 568.4566 (sec) ---------------- -TotEng = -3366.0693 KinEng = 633.0664 Temp = 291.7317 -PotEng = -3999.1356 E_bond = 3.0745 E_angle = 2.1538 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.5659 -E_coul = 14733.0275 E_long = -19505.9573 Press = 505.7491 -Volume = 10795.6235 -SHAKE stats (type/ave/delta) on step 216000 - 3 0.999984 1.26713e-05 - 4 109.47 0.000920726 ----------------- Step 216000 ----- CPU = 571.1503 (sec) ---------------- -TotEng = -3318.3357 KinEng = 651.9806 Temp = 300.4478 -PotEng = -3970.3163 E_bond = 1.6267 E_angle = 2.8077 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.6293 -E_coul = 14781.2674 E_long = -19506.6473 Press = -281.7819 -Volume = 11050.8771 -SHAKE stats (type/ave/delta) on step 217000 - 3 1.00002 6.46973e-06 - 4 109.47 0.00048963 ----------------- Step 217000 ----- CPU = 573.8623 (sec) ---------------- -TotEng = -3361.2138 KinEng = 693.3979 Temp = 319.5338 -PotEng = -4054.6117 E_bond = 3.5806 E_angle = 1.7960 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.2296 -E_coul = 14688.7228 E_long = -19507.9407 Press = -471.1680 -Volume = 10865.0845 -SHAKE stats (type/ave/delta) on step 218000 - 3 0.999996 5.35235e-06 - 4 109.47 0.000407379 ----------------- Step 218000 ----- CPU = 576.5799 (sec) ---------------- -TotEng = -3410.8852 KinEng = 660.4560 Temp = 304.3535 -PotEng = -4071.3413 E_bond = 3.8919 E_angle = 2.2623 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.0488 -E_coul = 14684.7679 E_long = -19508.3122 Press = -36.7260 -Volume = 10708.1709 -SHAKE stats (type/ave/delta) on step 219000 - 3 1.00002 1.01815e-05 - 4 109.47 0.000822874 ----------------- Step 219000 ----- CPU = 579.3129 (sec) ---------------- -TotEng = -3354.9526 KinEng = 652.2168 Temp = 300.5566 -PotEng = -4007.1695 E_bond = 4.8867 E_angle = 2.6540 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.1528 -E_coul = 14742.3089 E_long = -19509.1718 Press = 27.1808 -Volume = 10744.6392 -SHAKE stats (type/ave/delta) on step 220000 - 3 1.00007 3.8938e-06 - 4 109.47 0.000423479 ----------------- Step 220000 ----- CPU = 582.0167 (sec) ---------------- -TotEng = -3362.6232 KinEng = 671.9223 Temp = 309.6374 -PotEng = -4034.5455 E_bond = 2.1515 E_angle = 1.2500 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.3541 -E_coul = 14754.2318 E_long = -19506.5329 Press = -1020.2637 -Volume = 10829.9816 -SHAKE stats (type/ave/delta) on step 221000 - 3 0.999943 4.12599e-06 - 4 109.47 0.000404087 ----------------- Step 221000 ----- CPU = 584.7528 (sec) ---------------- -TotEng = -3308.1113 KinEng = 650.9335 Temp = 299.9652 -PotEng = -3959.0447 E_bond = 6.2382 E_angle = 2.0974 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.7821 -E_coul = 14749.2459 E_long = -19507.4083 Press = 1277.7695 -Volume = 10592.0758 -SHAKE stats (type/ave/delta) on step 222000 - 3 1.00002 4.9001e-06 - 4 109.47 0.000406586 ----------------- Step 222000 ----- CPU = 587.4384 (sec) ---------------- -TotEng = -3344.7455 KinEng = 660.4756 Temp = 304.3625 -PotEng = -4005.2211 E_bond = 2.0290 E_angle = 2.1617 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.1330 -E_coul = 14723.4485 E_long = -19508.9933 Press = 407.4687 -Volume = 10900.4919 -SHAKE stats (type/ave/delta) on step 223000 - 3 1.00008 4.15846e-06 - 4 109.47 0.000366582 ----------------- Step 223000 ----- CPU = 590.1754 (sec) ---------------- -TotEng = -3416.1228 KinEng = 626.4408 Temp = 288.6784 -PotEng = -4042.5636 E_bond = 1.1354 E_angle = 1.1935 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.7399 -E_coul = 14738.8987 E_long = -19509.5313 Press = -650.9195 -Volume = 10718.9767 -SHAKE stats (type/ave/delta) on step 224000 - 3 0.999939 7.1757e-06 - 4 109.47 0.00071871 ----------------- Step 224000 ----- CPU = 592.8964 (sec) ---------------- -TotEng = -3341.7772 KinEng = 633.9274 Temp = 292.1285 -PotEng = -3975.7046 E_bond = 4.7728 E_angle = 3.5687 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.8833 -E_coul = 14738.1993 E_long = -19510.1287 Press = 1097.1502 -Volume = 10590.9160 -SHAKE stats (type/ave/delta) on step 225000 - 3 1 4.00347e-06 - 4 109.47 0.000385026 ----------------- Step 225000 ----- CPU = 595.7578 (sec) ---------------- -TotEng = -3307.8517 KinEng = 655.8700 Temp = 302.2401 -PotEng = -3963.7216 E_bond = 3.0624 E_angle = 2.0924 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.1298 -E_coul = 14819.9344 E_long = -19503.9406 Press = -957.1939 -Volume = 11208.5400 -SHAKE stats (type/ave/delta) on step 226000 - 3 1.00003 8.30432e-06 - 4 109.47 0.000583728 ----------------- Step 226000 ----- CPU = 598.5133 (sec) ---------------- -TotEng = -3352.6651 KinEng = 633.0906 Temp = 291.7428 -PotEng = -3985.7557 E_bond = 1.8664 E_angle = 2.5822 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.0441 -E_coul = 14726.7877 E_long = -19510.0361 Press = 678.2700 -Volume = 10804.4253 -SHAKE stats (type/ave/delta) on step 227000 - 3 1.00004 3.77672e-06 - 4 109.47 0.000420891 ----------------- Step 227000 ----- CPU = 601.2241 (sec) ---------------- -TotEng = -3366.9274 KinEng = 649.0794 Temp = 299.1108 -PotEng = -4016.0067 E_bond = 4.2614 E_angle = 4.0502 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.9291 -E_coul = 14726.8062 E_long = -19509.0537 Press = -279.4750 -Volume = 10979.0795 -SHAKE stats (type/ave/delta) on step 228000 - 3 0.999971 1.51922e-05 - 4 109.47 0.00117693 ----------------- Step 228000 ----- CPU = 603.9193 (sec) ---------------- -TotEng = -3356.9212 KinEng = 638.6971 Temp = 294.3264 -PotEng = -3995.6183 E_bond = 2.6344 E_angle = 3.6724 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.1280 -E_coul = 14793.5526 E_long = -19509.6056 Press = -680.4134 -Volume = 10761.0371 -SHAKE stats (type/ave/delta) on step 229000 - 3 0.99995 4.1892e-06 - 4 109.47 0.000372367 ----------------- Step 229000 ----- CPU = 606.6373 (sec) ---------------- -TotEng = -3411.8106 KinEng = 617.2245 Temp = 284.4314 -PotEng = -4029.0351 E_bond = 2.0825 E_angle = 3.7513 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.7033 -E_coul = 14707.6127 E_long = -19507.1849 Press = 261.7820 -Volume = 10823.2278 -SHAKE stats (type/ave/delta) on step 230000 - 3 1.00002 4.40358e-06 - 4 109.47 0.000348972 ----------------- Step 230000 ----- CPU = 609.3728 (sec) ---------------- -TotEng = -3338.1772 KinEng = 641.9155 Temp = 295.8095 -PotEng = -3980.0927 E_bond = 2.2198 E_angle = 4.5734 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.1994 -E_coul = 14772.1995 E_long = -19508.2848 Press = 180.5171 -Volume = 10877.3581 -SHAKE stats (type/ave/delta) on step 231000 - 3 0.999983 6.40651e-06 - 4 109.47 0.000562988 ----------------- Step 231000 ----- CPU = 612.1132 (sec) ---------------- -TotEng = -3390.2814 KinEng = 638.1408 Temp = 294.0701 -PotEng = -4028.4221 E_bond = 1.5652 E_angle = 4.2189 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.2706 -E_coul = 14699.9813 E_long = -19507.4581 Press = 273.5716 -Volume = 10872.7679 -SHAKE stats (type/ave/delta) on step 232000 - 3 1.00006 5.98333e-06 - 4 109.47 0.000462242 ----------------- Step 232000 ----- CPU = 614.8860 (sec) ---------------- -TotEng = -3391.0792 KinEng = 611.1516 Temp = 281.6328 -PotEng = -4002.2308 E_bond = 3.5972 E_angle = 4.9885 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.6395 -E_coul = 14733.4975 E_long = -19505.9536 Press = -117.6841 -Volume = 10859.9685 -SHAKE stats (type/ave/delta) on step 233000 - 3 0.999859 8.06506e-06 - 4 109.47 0.000755202 ----------------- Step 233000 ----- CPU = 617.6386 (sec) ---------------- -TotEng = -3415.1432 KinEng = 650.8023 Temp = 299.9048 -PotEng = -4065.9454 E_bond = 4.2011 E_angle = 4.2283 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 843.3670 -E_coul = 14588.4094 E_long = -19506.1512 Press = 1107.3814 -Volume = 10801.9626 -SHAKE stats (type/ave/delta) on step 234000 - 3 0.999991 4.97835e-06 - 4 109.47 0.000445088 ----------------- Step 234000 ----- CPU = 620.4184 (sec) ---------------- -TotEng = -3458.7848 KinEng = 634.7295 Temp = 292.4981 -PotEng = -4093.5143 E_bond = 4.4797 E_angle = 1.4285 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.1037 -E_coul = 14629.1593 E_long = -19510.6854 Press = 420.8809 -Volume = 10516.3654 -SHAKE stats (type/ave/delta) on step 235000 - 3 1.00002 4.67694e-06 - 4 109.47 0.000506355 ----------------- Step 235000 ----- CPU = 623.1949 (sec) ---------------- -TotEng = -3337.5204 KinEng = 661.9352 Temp = 305.0351 -PotEng = -3999.4556 E_bond = 2.3384 E_angle = 3.3209 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 834.9818 -E_coul = 14667.9893 E_long = -19508.0860 Press = 1481.3860 -Volume = 10777.1452 -SHAKE stats (type/ave/delta) on step 236000 - 3 1.00002 5.24899e-06 - 4 109.47 0.000555245 ----------------- Step 236000 ----- CPU = 626.0309 (sec) ---------------- -TotEng = -3363.0231 KinEng = 671.1470 Temp = 309.2801 -PotEng = -4034.1701 E_bond = 1.7584 E_angle = 4.8757 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.2315 -E_coul = 14714.6023 E_long = -19508.6381 Press = -104.4092 -Volume = 10908.6001 -SHAKE stats (type/ave/delta) on step 237000 - 3 1.00002 5.20611e-06 - 4 109.47 0.000447554 ----------------- Step 237000 ----- CPU = 628.9143 (sec) ---------------- -TotEng = -3298.0537 KinEng = 674.5678 Temp = 310.8565 -PotEng = -3972.6215 E_bond = 2.0490 E_angle = 5.6347 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.7262 -E_coul = 14783.6233 E_long = -19506.6547 Press = 291.2923 -Volume = 10774.7643 -SHAKE stats (type/ave/delta) on step 238000 - 3 1.00001 6.33963e-06 - 4 109.47 0.000429427 ----------------- Step 238000 ----- CPU = 631.7017 (sec) ---------------- -TotEng = -3357.0472 KinEng = 676.9193 Temp = 311.9401 -PotEng = -4033.9664 E_bond = 3.6082 E_angle = 4.7982 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.5220 -E_coul = 14672.1402 E_long = -19510.0350 Press = 391.5656 -Volume = 10957.0851 -SHAKE stats (type/ave/delta) on step 239000 - 3 1 5.15338e-06 - 4 109.47 0.000479425 ----------------- Step 239000 ----- CPU = 634.3933 (sec) ---------------- -TotEng = -3341.9412 KinEng = 649.5445 Temp = 299.3252 -PotEng = -3991.4857 E_bond = 0.5223 E_angle = 2.7455 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.4906 -E_coul = 14796.0909 E_long = -19507.3350 Press = -981.9957 -Volume = 10930.5628 -SHAKE stats (type/ave/delta) on step 240000 - 3 1.0001 9.79145e-06 - 4 109.47 0.00118386 ----------------- Step 240000 ----- CPU = 637.1578 (sec) ---------------- -TotEng = -3316.1207 KinEng = 674.0210 Temp = 310.6045 -PotEng = -3990.1417 E_bond = 6.0574 E_angle = 1.3153 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.7646 -E_coul = 14811.2043 E_long = -19508.4833 Press = -922.8788 -Volume = 10868.8056 -SHAKE stats (type/ave/delta) on step 241000 - 3 0.999974 1.09644e-05 - 4 109.47 0.000936233 ----------------- Step 241000 ----- CPU = 639.8760 (sec) ---------------- -TotEng = -3362.9009 KinEng = 641.7732 Temp = 295.7440 -PotEng = -4004.6741 E_bond = 1.0507 E_angle = 3.7429 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.9434 -E_coul = 14725.6021 E_long = -19506.0132 Press = 45.7426 -Volume = 10984.4518 -SHAKE stats (type/ave/delta) on step 242000 - 3 0.999893 2.21755e-05 - 4 109.47 0.00263484 ----------------- Step 242000 ----- CPU = 642.5430 (sec) ---------------- -TotEng = -3431.9407 KinEng = 614.7173 Temp = 283.2760 -PotEng = -4046.6579 E_bond = 2.6141 E_angle = 5.2041 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.6921 -E_coul = 14686.5709 E_long = -19505.7391 Press = 331.9565 -Volume = 10543.3696 -SHAKE stats (type/ave/delta) on step 243000 - 3 0.999966 1.0637e-05 - 4 109.47 0.000700892 ----------------- Step 243000 ----- CPU = 645.1825 (sec) ---------------- -TotEng = -3332.9011 KinEng = 653.8690 Temp = 301.3180 -PotEng = -3986.7701 E_bond = 3.6988 E_angle = 3.4257 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.1261 -E_coul = 14745.6175 E_long = -19507.6382 Press = 356.9191 -Volume = 10796.6803 -SHAKE stats (type/ave/delta) on step 244000 - 3 0.999878 5.3791e-06 - 4 109.47 0.000578286 ----------------- Step 244000 ----- CPU = 647.8597 (sec) ---------------- -TotEng = -3355.8165 KinEng = 686.6134 Temp = 316.4073 -PotEng = -4042.4298 E_bond = 1.3428 E_angle = 3.7925 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.9877 -E_coul = 14688.9567 E_long = -19508.5095 Press = 116.3965 -Volume = 10753.7835 -SHAKE stats (type/ave/delta) on step 245000 - 3 0.999979 8.7168e-06 - 4 109.47 0.000565145 ----------------- Step 245000 ----- CPU = 650.5272 (sec) ---------------- -TotEng = -3367.7659 KinEng = 663.8942 Temp = 305.9379 -PotEng = -4031.6601 E_bond = 3.5477 E_angle = 5.2576 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.3915 -E_coul = 14671.1860 E_long = -19506.0429 Press = 394.7382 -Volume = 11084.7267 -SHAKE stats (type/ave/delta) on step 246000 - 3 0.999938 4.42912e-06 - 4 109.47 0.000464432 ----------------- Step 246000 ----- CPU = 653.2700 (sec) ---------------- -TotEng = -3366.7280 KinEng = 650.6557 Temp = 299.8372 -PotEng = -4017.3837 E_bond = 2.3058 E_angle = 2.9474 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.3263 -E_coul = 14740.4153 E_long = -19508.3785 Press = 116.0609 -Volume = 10660.5821 -SHAKE stats (type/ave/delta) on step 247000 - 3 1.00005 1.40308e-05 - 4 109.47 0.0011391 ----------------- Step 247000 ----- CPU = 655.9222 (sec) ---------------- -TotEng = -3330.6381 KinEng = 653.7750 Temp = 301.2747 -PotEng = -3984.4132 E_bond = 4.9543 E_angle = 1.7252 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.1960 -E_coul = 14729.3684 E_long = -19508.6571 Press = 1559.9076 -Volume = 10485.6521 -SHAKE stats (type/ave/delta) on step 248000 - 3 1.00006 1.33022e-05 - 4 109.47 0.00116575 ----------------- Step 248000 ----- CPU = 658.5700 (sec) ---------------- -TotEng = -3412.1396 KinEng = 632.7104 Temp = 291.5676 -PotEng = -4044.8500 E_bond = 3.3681 E_angle = 2.7736 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 798.1556 -E_coul = 14660.8659 E_long = -19510.0132 Press = 1062.8095 -Volume = 10641.6953 -SHAKE stats (type/ave/delta) on step 249000 - 3 0.999991 3.88796e-06 - 4 109.47 0.000360878 ----------------- Step 249000 ----- CPU = 661.2853 (sec) ---------------- -TotEng = -3312.2241 KinEng = 698.9105 Temp = 322.0742 -PotEng = -4011.1347 E_bond = 2.5143 E_angle = 2.7957 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.0753 -E_coul = 14777.4930 E_long = -19507.0131 Press = -1138.4051 -Volume = 10850.0530 -SHAKE stats (type/ave/delta) on step 250000 - 3 1.00014 5.70925e-06 - 4 109.47 0.000631701 ----------------- Step 250000 ----- CPU = 664.1219 (sec) ---------------- -TotEng = -3314.8804 KinEng = 680.0844 Temp = 313.3987 -PotEng = -3994.9647 E_bond = 2.4468 E_angle = 3.7463 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.8758 -E_coul = 14715.7140 E_long = -19507.7476 Press = 890.5841 -Volume = 10955.8836 -SHAKE stats (type/ave/delta) on step 251000 - 3 1.00011 8.24738e-06 - 4 109.47 0.000663276 ----------------- Step 251000 ----- CPU = 666.6705 (sec) ---------------- -TotEng = -3370.6369 KinEng = 634.4153 Temp = 292.3533 -PotEng = -4005.0522 E_bond = 2.3797 E_angle = 3.2046 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.3170 -E_coul = 14710.8379 E_long = -19508.7915 Press = 746.1515 -Volume = 10697.8314 -SHAKE stats (type/ave/delta) on step 252000 - 3 0.999928 1.07235e-05 - 4 109.47 0.00101282 ----------------- Step 252000 ----- CPU = 669.1996 (sec) ---------------- -TotEng = -3303.3116 KinEng = 632.2699 Temp = 291.3646 -PotEng = -3935.5816 E_bond = 2.4406 E_angle = 3.2471 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.6766 -E_coul = 14814.5465 E_long = -19508.4923 Press = 849.1306 -Volume = 10682.3820 -SHAKE stats (type/ave/delta) on step 253000 - 3 1.00008 5.8913e-06 - 4 109.47 0.000523726 ----------------- Step 253000 ----- CPU = 671.7402 (sec) ---------------- -TotEng = -3379.1915 KinEng = 665.6973 Temp = 306.7688 -PotEng = -4044.8888 E_bond = 2.3014 E_angle = 2.5378 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.5127 -E_coul = 14683.7699 E_long = -19508.0106 Press = 269.3804 -Volume = 10700.7218 -SHAKE stats (type/ave/delta) on step 254000 - 3 0.999968 4.98065e-06 - 4 109.47 0.000388762 ----------------- Step 254000 ----- CPU = 674.2730 (sec) ---------------- -TotEng = -3383.0152 KinEng = 631.9253 Temp = 291.2058 -PotEng = -4014.9404 E_bond = 1.6845 E_angle = 5.1054 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.9678 -E_coul = 14732.9888 E_long = -19506.6869 Press = -223.6314 -Volume = 10913.7331 -SHAKE stats (type/ave/delta) on step 255000 - 3 0.999756 7.13854e-06 - 4 109.47 0.000615668 ----------------- Step 255000 ----- CPU = 676.8117 (sec) ---------------- -TotEng = -3331.5803 KinEng = 639.7072 Temp = 294.7919 -PotEng = -3971.2875 E_bond = 2.7144 E_angle = 1.2775 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.4981 -E_coul = 14836.7464 E_long = -19507.5238 Press = -932.7241 -Volume = 11013.3977 -SHAKE stats (type/ave/delta) on step 256000 - 3 1.00011 3.79725e-06 - 4 109.47 0.000382476 ----------------- Step 256000 ----- CPU = 679.4450 (sec) ---------------- -TotEng = -3366.0246 KinEng = 662.7801 Temp = 305.4244 -PotEng = -4028.8047 E_bond = 4.3834 E_angle = 1.8917 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.4519 -E_coul = 14689.4164 E_long = -19508.9482 Press = 234.6015 -Volume = 10712.2513 -SHAKE stats (type/ave/delta) on step 257000 - 3 0.999951 4.51625e-06 - 4 109.47 0.000405572 ----------------- Step 257000 ----- CPU = 682.0258 (sec) ---------------- -TotEng = -3377.0016 KinEng = 653.0044 Temp = 300.9196 -PotEng = -4030.0059 E_bond = 3.1608 E_angle = 3.1511 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.1757 -E_coul = 14761.8825 E_long = -19508.3761 Press = -814.2944 -Volume = 10823.7352 -SHAKE stats (type/ave/delta) on step 258000 - 3 1.00003 5.56937e-06 - 4 109.47 0.000440752 ----------------- Step 258000 ----- CPU = 684.5895 (sec) ---------------- -TotEng = -3332.2332 KinEng = 653.4411 Temp = 301.1208 -PotEng = -3985.6742 E_bond = 3.9164 E_angle = 2.7417 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.3964 -E_coul = 14746.1445 E_long = -19508.8732 Press = -30.2091 -Volume = 10926.8881 -SHAKE stats (type/ave/delta) on step 259000 - 3 0.999943 5.4683e-06 - 4 109.47 0.000673523 ----------------- Step 259000 ----- CPU = 687.1277 (sec) ---------------- -TotEng = -3345.1160 KinEng = 656.5915 Temp = 302.5726 -PotEng = -4001.7075 E_bond = 1.5249 E_angle = 3.2898 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.8612 -E_coul = 14717.8496 E_long = -19507.2330 Press = 995.3971 -Volume = 10783.1101 -SHAKE stats (type/ave/delta) on step 260000 - 3 0.999852 7.86778e-06 - 4 109.47 0.00084413 ----------------- Step 260000 ----- CPU = 689.7043 (sec) ---------------- -TotEng = -3360.9928 KinEng = 636.5442 Temp = 293.3343 -PotEng = -3997.5369 E_bond = 1.9517 E_angle = 4.7027 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.5211 -E_coul = 14742.5017 E_long = -19506.2142 Press = -268.4431 -Volume = 11073.6970 -SHAKE stats (type/ave/delta) on step 261000 - 3 1 7.47381e-06 - 4 109.47 0.000504617 ----------------- Step 261000 ----- CPU = 692.3270 (sec) ---------------- -TotEng = -3327.0676 KinEng = 636.4663 Temp = 293.2984 -PotEng = -3963.5339 E_bond = 2.1415 E_angle = 5.5143 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.0161 -E_coul = 14773.3269 E_long = -19508.5328 Press = 424.8867 -Volume = 10949.6807 -SHAKE stats (type/ave/delta) on step 262000 - 3 0.999948 4.93263e-06 - 4 109.47 0.000411542 ----------------- Step 262000 ----- CPU = 695.3486 (sec) ---------------- -TotEng = -3387.1567 KinEng = 615.8783 Temp = 283.8110 -PotEng = -4003.0350 E_bond = 1.3098 E_angle = 3.5157 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.1429 -E_coul = 14735.6404 E_long = -19511.6439 Press = 38.6546 -Volume = 10892.5264 -SHAKE stats (type/ave/delta) on step 263000 - 3 1.00002 1.39682e-05 - 4 109.47 0.00122601 ----------------- Step 263000 ----- CPU = 698.1320 (sec) ---------------- -TotEng = -3321.3401 KinEng = 661.5096 Temp = 304.8390 -PotEng = -3982.8497 E_bond = 2.2341 E_angle = 1.1202 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.1948 -E_coul = 14838.2318 E_long = -19507.6306 Press = -1096.8356 -Volume = 10836.0163 -SHAKE stats (type/ave/delta) on step 264000 - 3 0.999952 5.50343e-06 - 4 109.47 0.000462336 ----------------- Step 264000 ----- CPU = 700.9555 (sec) ---------------- -TotEng = -3296.3256 KinEng = 680.6983 Temp = 313.6816 -PotEng = -3977.0239 E_bond = 1.6567 E_angle = 2.2201 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.3757 -E_coul = 14798.7225 E_long = -19508.9989 Press = 336.5816 -Volume = 10707.2844 -SHAKE stats (type/ave/delta) on step 265000 - 3 1.00008 6.42209e-06 - 4 109.47 0.000509945 ----------------- Step 265000 ----- CPU = 703.6416 (sec) ---------------- -TotEng = -3337.3148 KinEng = 674.6510 Temp = 310.8948 -PotEng = -4011.9658 E_bond = 2.1831 E_angle = 3.1535 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.7534 -E_coul = 14716.9603 E_long = -19510.0161 Press = -5.9029 -Volume = 11108.9911 -SHAKE stats (type/ave/delta) on step 266000 - 3 0.999958 9.701e-06 - 4 109.47 0.000730689 ----------------- Step 266000 ----- CPU = 706.2885 (sec) ---------------- -TotEng = -3448.3603 KinEng = 608.5010 Temp = 280.4114 -PotEng = -4056.8613 E_bond = 3.0898 E_angle = 1.4313 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.3036 -E_coul = 14655.2363 E_long = -19508.9224 Press = 288.1626 -Volume = 10859.2483 -SHAKE stats (type/ave/delta) on step 267000 - 3 0.999944 7.73824e-06 - 4 109.47 0.00071583 ----------------- Step 267000 ----- CPU = 709.1419 (sec) ---------------- -TotEng = -3390.5881 KinEng = 613.9565 Temp = 282.9254 -PotEng = -4004.5446 E_bond = 3.9143 E_angle = 2.6882 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.6096 -E_coul = 14700.0559 E_long = -19507.8125 Press = 997.1637 -Volume = 10822.2126 -SHAKE stats (type/ave/delta) on step 268000 - 3 1.00003 4.82346e-06 - 4 109.47 0.000396347 ----------------- Step 268000 ----- CPU = 712.0162 (sec) ---------------- -TotEng = -3379.5614 KinEng = 643.7911 Temp = 296.6739 -PotEng = -4023.3525 E_bond = 1.4899 E_angle = 2.9983 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.9653 -E_coul = 14731.7864 E_long = -19508.5924 Press = -80.3338 -Volume = 10807.3221 -SHAKE stats (type/ave/delta) on step 269000 - 3 0.999889 7.92357e-06 - 4 109.47 0.000782198 ----------------- Step 269000 ----- CPU = 714.8824 (sec) ---------------- -TotEng = -3384.7257 KinEng = 618.5088 Temp = 285.0232 -PotEng = -4003.2346 E_bond = 1.3783 E_angle = 3.2413 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.4174 -E_coul = 14791.7973 E_long = -19505.0689 Press = -876.4555 -Volume = 10955.6508 -SHAKE stats (type/ave/delta) on step 270000 - 3 1.00005 9.72826e-06 - 4 109.47 0.000871131 ----------------- Step 270000 ----- CPU = 717.7079 (sec) ---------------- -TotEng = -3366.3910 KinEng = 673.2452 Temp = 310.2470 -PotEng = -4039.6363 E_bond = 2.9393 E_angle = 2.6734 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.1590 -E_coul = 14675.9695 E_long = -19510.3774 Press = 695.4383 -Volume = 10710.7064 -SHAKE stats (type/ave/delta) on step 271000 - 3 1.00003 1.85955e-05 - 4 109.47 0.00160731 ----------------- Step 271000 ----- CPU = 720.6671 (sec) ---------------- -TotEng = -3391.4627 KinEng = 650.3275 Temp = 299.6860 -PotEng = -4041.7901 E_bond = 2.9053 E_angle = 3.2498 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 823.0646 -E_coul = 14637.4392 E_long = -19508.4492 Press = 1519.8770 -Volume = 10609.6643 -SHAKE stats (type/ave/delta) on step 272000 - 3 0.999892 3.63275e-06 - 4 109.47 0.000412996 ----------------- Step 272000 ----- CPU = 723.6122 (sec) ---------------- -TotEng = -3420.3297 KinEng = 660.8210 Temp = 304.5217 -PotEng = -4081.1507 E_bond = 3.2565 E_angle = 1.4010 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 825.8169 -E_coul = 14598.6697 E_long = -19510.2949 Press = 663.5398 -Volume = 10842.9250 -SHAKE stats (type/ave/delta) on step 273000 - 3 1.00004 6.11917e-06 - 4 109.47 0.000445472 ----------------- Step 273000 ----- CPU = 726.6708 (sec) ---------------- -TotEng = -3355.7213 KinEng = 662.2876 Temp = 305.1975 -PotEng = -4018.0088 E_bond = 1.3260 E_angle = 5.0829 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.2933 -E_coul = 14745.6502 E_long = -19505.3612 Press = -55.9980 -Volume = 10715.5039 -SHAKE stats (type/ave/delta) on step 274000 - 3 1.00002 4.10096e-06 - 4 109.47 0.00049711 ----------------- Step 274000 ----- CPU = 729.6622 (sec) ---------------- -TotEng = -3365.6570 KinEng = 684.3731 Temp = 315.3750 -PotEng = -4050.0302 E_bond = 4.5440 E_angle = 2.1502 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.9911 -E_coul = 14690.1635 E_long = -19508.8790 Press = -152.9178 -Volume = 10810.5104 -SHAKE stats (type/ave/delta) on step 275000 - 3 0.999999 7.30219e-06 - 4 109.47 0.000485898 ----------------- Step 275000 ----- CPU = 732.6478 (sec) ---------------- -TotEng = -3395.8769 KinEng = 670.7111 Temp = 309.0792 -PotEng = -4066.5880 E_bond = 2.3272 E_angle = 1.8000 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.9599 -E_coul = 14661.1264 E_long = -19507.8013 Press = -536.3699 -Volume = 11074.3602 -SHAKE stats (type/ave/delta) on step 276000 - 3 0.999916 5.0126e-06 - 4 109.47 0.000346498 ----------------- Step 276000 ----- CPU = 735.5325 (sec) ---------------- -TotEng = -3365.9902 KinEng = 654.9032 Temp = 301.7946 -PotEng = -4020.8935 E_bond = 7.1777 E_angle = 2.2784 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 812.1386 -E_coul = 14665.7128 E_long = -19508.2009 Press = 1503.2623 -Volume = 10717.3043 -SHAKE stats (type/ave/delta) on step 277000 - 3 1.00009 3.78479e-06 - 4 109.47 0.000369846 ----------------- Step 277000 ----- CPU = 738.3963 (sec) ---------------- -TotEng = -3329.3209 KinEng = 656.9959 Temp = 302.7589 -PotEng = -3986.3167 E_bond = 3.5717 E_angle = 4.6543 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.0162 -E_coul = 14779.0042 E_long = -19505.5632 Press = -528.7838 -Volume = 10893.4200 -SHAKE stats (type/ave/delta) on step 278000 - 3 0.999981 7.31783e-06 - 4 109.47 0.000908294 ----------------- Step 278000 ----- CPU = 741.2947 (sec) ---------------- -TotEng = -3348.2331 KinEng = 662.0864 Temp = 305.1047 -PotEng = -4010.3195 E_bond = 3.2607 E_angle = 2.0359 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.1103 -E_coul = 14705.1914 E_long = -19508.9178 Press = 614.6231 -Volume = 10857.8741 -SHAKE stats (type/ave/delta) on step 279000 - 3 0.999972 3.93067e-06 - 4 109.47 0.000450168 ----------------- Step 279000 ----- CPU = 744.0680 (sec) ---------------- -TotEng = -3315.8619 KinEng = 655.2587 Temp = 301.9584 -PotEng = -3971.1206 E_bond = 7.0966 E_angle = 1.9920 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.3705 -E_coul = 14775.1068 E_long = -19509.6866 Press = -148.1315 -Volume = 10823.7242 -SHAKE stats (type/ave/delta) on step 280000 - 3 0.999994 6.05705e-06 - 4 109.47 0.000579378 ----------------- Step 280000 ----- CPU = 746.9604 (sec) ---------------- -TotEng = -3363.7137 KinEng = 652.6843 Temp = 300.7720 -PotEng = -4016.3980 E_bond = 3.6387 E_angle = 2.2660 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.9804 -E_coul = 14759.5058 E_long = -19508.7888 Press = -528.1440 -Volume = 10895.8322 -SHAKE stats (type/ave/delta) on step 281000 - 3 1.0001 4.50416e-06 - 4 109.47 0.000403766 ----------------- Step 281000 ----- CPU = 749.8444 (sec) ---------------- -TotEng = -3387.1098 KinEng = 649.2908 Temp = 299.2083 -PotEng = -4036.4006 E_bond = 2.2014 E_angle = 2.4725 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.6831 -E_coul = 14706.6612 E_long = -19509.4188 Press = 167.4214 -Volume = 10716.1146 -SHAKE stats (type/ave/delta) on step 282000 - 3 1 1.06035e-05 - 4 109.47 0.00103102 ----------------- Step 282000 ----- CPU = 752.6097 (sec) ---------------- -TotEng = -3330.7257 KinEng = 655.5490 Temp = 302.0922 -PotEng = -3986.2747 E_bond = 2.8903 E_angle = 1.9871 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.3351 -E_coul = 14799.4156 E_long = -19507.9027 Press = -795.0923 -Volume = 11093.4799 -SHAKE stats (type/ave/delta) on step 283000 - 3 0.999951 5.10604e-06 - 4 109.47 0.000490541 ----------------- Step 283000 ----- CPU = 755.3517 (sec) ---------------- -TotEng = -3350.5857 KinEng = 674.7917 Temp = 310.9597 -PotEng = -4025.3774 E_bond = 0.9423 E_angle = 1.9991 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.6290 -E_coul = 14751.3280 E_long = -19510.2758 Press = -384.3090 -Volume = 10844.0728 -SHAKE stats (type/ave/delta) on step 284000 - 3 0.999988 6.62991e-06 - 4 109.47 0.000637196 ----------------- Step 284000 ----- CPU = 757.9666 (sec) ---------------- -TotEng = -3397.9771 KinEng = 649.3524 Temp = 299.2367 -PotEng = -4047.3295 E_bond = 3.0964 E_angle = 1.5179 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 814.9316 -E_coul = 14640.3386 E_long = -19507.2141 Press = 625.0843 -Volume = 10859.0223 -SHAKE stats (type/ave/delta) on step 285000 - 3 0.999971 9.31529e-06 - 4 109.47 0.000689145 ----------------- Step 285000 ----- CPU = 760.6386 (sec) ---------------- -TotEng = -3339.9998 KinEng = 651.2557 Temp = 300.1137 -PotEng = -3991.2555 E_bond = 4.8023 E_angle = 2.6500 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.3437 -E_coul = 14777.9760 E_long = -19509.0274 Press = -36.8387 -Volume = 10894.6550 -SHAKE stats (type/ave/delta) on step 286000 - 3 0.999821 1.59156e-05 - 4 109.47 0.00150087 ----------------- Step 286000 ----- CPU = 763.3459 (sec) ---------------- -TotEng = -3382.5754 KinEng = 628.0219 Temp = 289.4070 -PotEng = -4010.5973 E_bond = 4.9833 E_angle = 2.4368 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.9402 -E_coul = 14767.5507 E_long = -19507.5083 Press = -1333.0728 -Volume = 11031.0163 -SHAKE stats (type/ave/delta) on step 287000 - 3 1.00011 1.04815e-05 - 4 109.47 0.000888599 ----------------- Step 287000 ----- CPU = 766.0322 (sec) ---------------- -TotEng = -3288.6525 KinEng = 673.4902 Temp = 310.3599 -PotEng = -3962.1427 E_bond = 2.4847 E_angle = 2.6747 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.2046 -E_coul = 14843.6645 E_long = -19507.1712 Press = -587.0590 -Volume = 10841.1481 -SHAKE stats (type/ave/delta) on step 288000 - 3 1.00006 1.70385e-05 - 4 109.47 0.00106697 ----------------- Step 288000 ----- CPU = 768.7048 (sec) ---------------- -TotEng = -3378.8343 KinEng = 643.4250 Temp = 296.5052 -PotEng = -4022.2593 E_bond = 3.8432 E_angle = 1.7228 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.8945 -E_coul = 14749.4556 E_long = -19509.1755 Press = -553.3594 -Volume = 10731.5925 -SHAKE stats (type/ave/delta) on step 289000 - 3 0.999975 1.52907e-05 - 4 109.47 0.00100483 ----------------- Step 289000 ----- CPU = 771.3025 (sec) ---------------- -TotEng = -3308.4894 KinEng = 660.6689 Temp = 304.4516 -PotEng = -3969.1583 E_bond = 2.0465 E_angle = 1.9569 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.5161 -E_coul = 14772.0206 E_long = -19508.6985 Press = 925.4356 -Volume = 10583.6281 -SHAKE stats (type/ave/delta) on step 290000 - 3 0.999925 5.17938e-06 - 4 109.47 0.000392381 ----------------- Step 290000 ----- CPU = 773.9225 (sec) ---------------- -TotEng = -3306.7980 KinEng = 673.6413 Temp = 310.4295 -PotEng = -3980.4394 E_bond = 4.5988 E_angle = 1.4530 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.7184 -E_coul = 14758.7083 E_long = -19506.9179 Press = 679.3399 -Volume = 10902.1277 -SHAKE stats (type/ave/delta) on step 291000 - 3 1.00002 4.67475e-06 - 4 109.47 0.000470438 ----------------- Step 291000 ----- CPU = 776.5459 (sec) ---------------- -TotEng = -3271.2999 KinEng = 674.1168 Temp = 310.6487 -PotEng = -3945.4167 E_bond = 3.7112 E_angle = 2.8835 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.6675 -E_coul = 14838.3433 E_long = -19509.0221 Press = -671.2501 -Volume = 10964.6106 -SHAKE stats (type/ave/delta) on step 292000 - 3 1.00008 8.01259e-06 - 4 109.47 0.000749112 ----------------- Step 292000 ----- CPU = 779.2509 (sec) ---------------- -TotEng = -3369.3611 KinEng = 662.2368 Temp = 305.1741 -PotEng = -4031.5979 E_bond = 5.0645 E_angle = 3.1036 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.1001 -E_coul = 14706.5563 E_long = -19510.4224 Press = 72.6231 -Volume = 10916.9426 -SHAKE stats (type/ave/delta) on step 293000 - 3 0.999975 4.9216e-06 - 4 109.47 0.000419173 ----------------- Step 293000 ----- CPU = 781.8286 (sec) ---------------- -TotEng = -3360.0945 KinEng = 667.2473 Temp = 307.4830 -PotEng = -4027.3418 E_bond = 3.4164 E_angle = 2.1001 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.0377 -E_coul = 14731.8773 E_long = -19503.7733 Press = -513.2330 -Volume = 10839.2580 -SHAKE stats (type/ave/delta) on step 294000 - 3 1.00004 4.66398e-06 - 4 109.47 0.000423717 ----------------- Step 294000 ----- CPU = 784.5486 (sec) ---------------- -TotEng = -3383.2945 KinEng = 641.5931 Temp = 295.6610 -PotEng = -4024.8876 E_bond = 1.1528 E_angle = 3.7681 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.6827 -E_coul = 14708.5932 E_long = -19510.0844 Press = 23.3183 -Volume = 10958.0458 -SHAKE stats (type/ave/delta) on step 295000 - 3 0.999881 9.32684e-06 - 4 109.47 0.00105664 ----------------- Step 295000 ----- CPU = 787.2409 (sec) ---------------- -TotEng = -3351.8838 KinEng = 659.7172 Temp = 304.0130 -PotEng = -4011.6010 E_bond = 3.4904 E_angle = 3.2189 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.1326 -E_coul = 14737.9280 E_long = -19510.3709 Press = -231.6671 -Volume = 11117.3657 -SHAKE stats (type/ave/delta) on step 296000 - 3 1.00004 1.17521e-05 - 4 109.47 0.0011906 ----------------- Step 296000 ----- CPU = 790.0200 (sec) ---------------- -TotEng = -3360.3083 KinEng = 633.6629 Temp = 292.0065 -PotEng = -3993.9711 E_bond = 2.8425 E_angle = 4.1435 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.7697 -E_coul = 14766.3425 E_long = -19509.0694 Press = -562.3762 -Volume = 10912.0914 -SHAKE stats (type/ave/delta) on step 297000 - 3 1.00007 4.83353e-06 - 4 109.47 0.000500911 ----------------- Step 297000 ----- CPU = 792.8681 (sec) ---------------- -TotEng = -3301.7831 KinEng = 708.6391 Temp = 326.5573 -PotEng = -4010.4222 E_bond = 3.1946 E_angle = 3.3603 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 800.6948 -E_coul = 14691.1730 E_long = -19508.8449 Press = 952.8346 -Volume = 10960.6424 -SHAKE stats (type/ave/delta) on step 298000 - 3 0.999968 9.39657e-06 - 4 109.47 0.000995113 ----------------- Step 298000 ----- CPU = 795.6019 (sec) ---------------- -TotEng = -3378.9811 KinEng = 641.3944 Temp = 295.5694 -PotEng = -4020.3755 E_bond = 4.3804 E_angle = 2.4551 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.8850 -E_coul = 14717.2726 E_long = -19506.3686 Press = -274.9173 -Volume = 10800.9942 -SHAKE stats (type/ave/delta) on step 299000 - 3 1.00001 4.75141e-06 - 4 109.47 0.000402106 ----------------- Step 299000 ----- CPU = 798.3616 (sec) ---------------- -TotEng = -3361.1587 KinEng = 662.5946 Temp = 305.3390 -PotEng = -4023.7534 E_bond = 6.0316 E_angle = 1.7961 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.8782 -E_coul = 14718.5753 E_long = -19511.0345 Press = 121.0293 -Volume = 10927.2448 -SHAKE stats (type/ave/delta) on step 300000 - 3 0.999955 1.50232e-05 - 4 109.47 0.00102545 ----------------- Step 300000 ----- CPU = 801.0650 (sec) ---------------- -TotEng = -3424.6434 KinEng = 642.0277 Temp = 295.8612 -PotEng = -4066.6710 E_bond = 3.8584 E_angle = 1.9341 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 804.2634 -E_coul = 14630.4586 E_long = -19507.1855 Press = 656.4840 -Volume = 10649.5867 -SHAKE stats (type/ave/delta) on step 301000 - 3 0.999937 1.05749e-05 - 4 109.47 0.000878942 ----------------- Step 301000 ----- CPU = 803.7579 (sec) ---------------- -TotEng = -3399.1921 KinEng = 609.9358 Temp = 281.0726 -PotEng = -4009.1280 E_bond = 2.7669 E_angle = 2.5254 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.0125 -E_coul = 14753.8183 E_long = -19507.2511 Press = -407.8221 -Volume = 10855.4019 -SHAKE stats (type/ave/delta) on step 302000 - 3 0.999988 4.09247e-06 - 4 109.47 0.000366517 ----------------- Step 302000 ----- CPU = 806.5381 (sec) ---------------- -TotEng = -3380.2391 KinEng = 673.9773 Temp = 310.5844 -PotEng = -4054.2165 E_bond = 2.6272 E_angle = 1.8623 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.4433 -E_coul = 14662.3279 E_long = -19504.4772 Press = 643.7998 -Volume = 10759.1150 -SHAKE stats (type/ave/delta) on step 303000 - 3 1 5.1542e-06 - 4 109.47 0.000419764 ----------------- Step 303000 ----- CPU = 809.2580 (sec) ---------------- -TotEng = -3364.4325 KinEng = 655.7114 Temp = 302.1670 -PotEng = -4020.1439 E_bond = 3.7668 E_angle = 3.0448 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.3185 -E_coul = 14727.7625 E_long = -19507.0365 Press = -543.8597 -Volume = 10961.7935 -SHAKE stats (type/ave/delta) on step 304000 - 3 0.999957 5.63281e-06 - 4 109.47 0.000741921 ----------------- Step 304000 ----- CPU = 812.0463 (sec) ---------------- -TotEng = -3433.5279 KinEng = 639.5312 Temp = 294.7108 -PotEng = -4073.0591 E_bond = 4.2793 E_angle = 2.0434 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 817.4963 -E_coul = 14611.0989 E_long = -19507.9770 Press = 868.1539 -Volume = 10796.9605 -SHAKE stats (type/ave/delta) on step 305000 - 3 1.00005 6.78607e-06 - 4 109.47 0.000542458 ----------------- Step 305000 ----- CPU = 814.9730 (sec) ---------------- -TotEng = -3364.5225 KinEng = 661.6502 Temp = 304.9038 -PotEng = -4026.1727 E_bond = 3.6519 E_angle = 4.2401 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.0745 -E_coul = 14699.7945 E_long = -19505.9337 Press = -476.7686 -Volume = 10920.0322 -SHAKE stats (type/ave/delta) on step 306000 - 3 0.999982 7.14759e-06 - 4 109.47 0.000710982 ----------------- Step 306000 ----- CPU = 817.6691 (sec) ---------------- -TotEng = -3357.8288 KinEng = 644.0321 Temp = 296.7849 -PotEng = -4001.8610 E_bond = 3.5545 E_angle = 2.2516 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.4320 -E_coul = 14729.5607 E_long = -19508.6597 Press = 618.4666 -Volume = 10930.7419 -SHAKE stats (type/ave/delta) on step 307000 - 3 1.00012 4.3015e-06 - 4 109.47 0.000520937 ----------------- Step 307000 ----- CPU = 820.3282 (sec) ---------------- -TotEng = -3346.2687 KinEng = 626.7213 Temp = 288.8077 -PotEng = -3972.9900 E_bond = 2.9220 E_angle = 4.0619 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.1677 -E_coul = 14766.8778 E_long = -19508.0194 Press = 6.3279 -Volume = 10905.6438 -SHAKE stats (type/ave/delta) on step 308000 - 3 1.00005 1.01855e-05 - 4 109.47 0.000971948 ----------------- Step 308000 ----- CPU = 823.0907 (sec) ---------------- -TotEng = -3372.9036 KinEng = 661.6032 Temp = 304.8821 -PotEng = -4034.5069 E_bond = 3.2807 E_angle = 2.8193 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.8466 -E_coul = 14695.7256 E_long = -19509.1792 Press = 33.2263 -Volume = 10785.6713 -SHAKE stats (type/ave/delta) on step 309000 - 3 0.999947 5.80292e-06 - 4 109.47 0.000472877 ----------------- Step 309000 ----- CPU = 825.7907 (sec) ---------------- -TotEng = -3385.1123 KinEng = 647.8491 Temp = 298.5439 -PotEng = -4032.9614 E_bond = 3.6263 E_angle = 2.3730 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.4463 -E_coul = 14686.8259 E_long = -19508.2330 Press = 733.8022 -Volume = 10777.5895 -SHAKE stats (type/ave/delta) on step 310000 - 3 1.00006 7.0853e-06 - 4 109.47 0.000697672 ----------------- Step 310000 ----- CPU = 828.4938 (sec) ---------------- -TotEng = -3361.6565 KinEng = 635.5008 Temp = 292.8535 -PotEng = -3997.1573 E_bond = 2.9564 E_angle = 2.8705 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.0965 -E_coul = 14778.2097 E_long = -19510.2904 Press = -834.3397 -Volume = 10810.2828 -SHAKE stats (type/ave/delta) on step 311000 - 3 0.999987 5.32095e-06 - 4 109.47 0.000412924 ----------------- Step 311000 ----- CPU = 831.1555 (sec) ---------------- -TotEng = -3339.4301 KinEng = 658.0488 Temp = 303.2441 -PotEng = -3997.4789 E_bond = 4.2214 E_angle = 2.5212 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.7640 -E_coul = 14725.4099 E_long = -19508.3955 Press = 284.5216 -Volume = 11143.5953 -SHAKE stats (type/ave/delta) on step 312000 - 3 0.999926 7.77844e-06 - 4 109.47 0.00084984 ----------------- Step 312000 ----- CPU = 833.9454 (sec) ---------------- -TotEng = -3343.0964 KinEng = 667.2937 Temp = 307.5044 -PotEng = -4010.3901 E_bond = 4.1509 E_angle = 2.1301 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.6251 -E_coul = 14762.6808 E_long = -19507.9770 Press = -213.2264 -Volume = 10689.5674 -SHAKE stats (type/ave/delta) on step 313000 - 3 1.00001 5.40276e-06 - 4 109.47 0.000368344 ----------------- Step 313000 ----- CPU = 836.7443 (sec) ---------------- -TotEng = -3318.7468 KinEng = 698.4567 Temp = 321.8650 -PotEng = -4017.2035 E_bond = 2.4921 E_angle = 3.7537 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.0660 -E_coul = 14759.6736 E_long = -19510.1889 Press = -526.6918 -Volume = 10789.2112 -SHAKE stats (type/ave/delta) on step 314000 - 3 1.00002 6.64679e-06 - 4 109.47 0.000539172 ----------------- Step 314000 ----- CPU = 839.4203 (sec) ---------------- -TotEng = -3382.1341 KinEng = 669.7937 Temp = 308.6565 -PotEng = -4051.9278 E_bond = 1.5385 E_angle = 2.6117 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 815.6502 -E_coul = 14634.0283 E_long = -19505.7566 Press = 863.3384 -Volume = 10750.1571 -SHAKE stats (type/ave/delta) on step 315000 - 3 1.00008 1.09383e-05 - 4 109.47 0.000966635 ----------------- Step 315000 ----- CPU = 842.0496 (sec) ---------------- -TotEng = -3350.9245 KinEng = 678.9877 Temp = 312.8933 -PotEng = -4029.9122 E_bond = 2.6097 E_angle = 2.9670 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.4589 -E_coul = 14700.6430 E_long = -19506.5908 Press = -106.3854 -Volume = 10844.4854 -SHAKE stats (type/ave/delta) on step 316000 - 3 1.00003 4.05809e-06 - 4 109.47 0.000403055 ----------------- Step 316000 ----- CPU = 844.8219 (sec) ---------------- -TotEng = -3359.7539 KinEng = 626.5081 Temp = 288.7094 -PotEng = -3986.2620 E_bond = 3.6643 E_angle = 2.9024 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.5213 -E_coul = 14805.8867 E_long = -19508.2367 Press = -782.6030 -Volume = 11066.1043 -SHAKE stats (type/ave/delta) on step 317000 - 3 1.00001 5.67877e-06 - 4 109.47 0.000615465 ----------------- Step 317000 ----- CPU = 847.6921 (sec) ---------------- -TotEng = -3359.1588 KinEng = 658.8543 Temp = 303.6153 -PotEng = -4018.0131 E_bond = 3.2019 E_angle = 3.0991 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.7814 -E_coul = 14741.4469 E_long = -19510.5424 Press = -934.5704 -Volume = 10990.6989 -SHAKE stats (type/ave/delta) on step 318000 - 3 1.00002 1.30514e-05 - 4 109.47 0.0011099 ----------------- Step 318000 ----- CPU = 850.4368 (sec) ---------------- -TotEng = -3361.7350 KinEng = 680.7738 Temp = 313.7163 -PotEng = -4042.5087 E_bond = 2.3460 E_angle = 4.0169 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.0519 -E_coul = 14739.2170 E_long = -19509.1405 Press = -565.0819 -Volume = 10775.9965 -SHAKE stats (type/ave/delta) on step 319000 - 3 1.00008 3.71255e-06 - 4 109.47 0.000402693 ----------------- Step 319000 ----- CPU = 853.1773 (sec) ---------------- -TotEng = -3389.3255 KinEng = 638.5259 Temp = 294.2476 -PotEng = -4027.8514 E_bond = 2.7998 E_angle = 2.4210 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.7398 -E_coul = 14690.2018 E_long = -19507.0138 Press = 512.8030 -Volume = 10651.6086 -SHAKE stats (type/ave/delta) on step 320000 - 3 0.999904 1.06579e-05 - 4 109.47 0.000644251 ----------------- Step 320000 ----- CPU = 855.9587 (sec) ---------------- -TotEng = -3403.9778 KinEng = 641.8529 Temp = 295.7807 -PotEng = -4045.8307 E_bond = 2.0625 E_angle = 2.6632 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.4549 -E_coul = 14694.9223 E_long = -19509.9335 Press = -240.6794 -Volume = 10876.4970 -SHAKE stats (type/ave/delta) on step 321000 - 3 0.99991 4.09055e-06 - 4 109.47 0.000374189 ----------------- Step 321000 ----- CPU = 858.7246 (sec) ---------------- -TotEng = -3405.2939 KinEng = 650.8816 Temp = 299.9413 -PotEng = -4056.1755 E_bond = 2.4385 E_angle = 4.8866 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 834.6906 -E_coul = 14609.8283 E_long = -19508.0195 Press = 1481.2119 -Volume = 10730.0470 -SHAKE stats (type/ave/delta) on step 322000 - 3 1.00016 1.15237e-05 - 4 109.47 0.000930952 ----------------- Step 322000 ----- CPU = 861.4575 (sec) ---------------- -TotEng = -3337.9397 KinEng = 667.5385 Temp = 307.6172 -PotEng = -4005.4782 E_bond = 2.7019 E_angle = 2.9546 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.8542 -E_coul = 14771.9962 E_long = -19504.9851 Press = -554.7617 -Volume = 10720.1313 -SHAKE stats (type/ave/delta) on step 323000 - 3 1.0001 6.23419e-06 - 4 109.47 0.000490197 ----------------- Step 323000 ----- CPU = 864.1931 (sec) ---------------- -TotEng = -3269.7557 KinEng = 679.8570 Temp = 313.2938 -PotEng = -3949.6126 E_bond = 7.9349 E_angle = 3.1645 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 673.7039 -E_coul = 14871.1457 E_long = -19505.5616 Press = -1348.1720 -Volume = 11112.6027 -SHAKE stats (type/ave/delta) on step 324000 - 3 1.00001 3.19398e-06 - 4 109.47 0.000395745 ----------------- Step 324000 ----- CPU = 866.9467 (sec) ---------------- -TotEng = -3388.8312 KinEng = 647.7590 Temp = 298.5024 -PotEng = -4036.5903 E_bond = 3.6520 E_angle = 3.6790 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.1611 -E_coul = 14754.6034 E_long = -19509.6857 Press = -1803.3598 -Volume = 11008.4171 -SHAKE stats (type/ave/delta) on step 325000 - 3 0.999941 1.02007e-05 - 4 109.47 0.000745462 ----------------- Step 325000 ----- CPU = 869.6912 (sec) ---------------- -TotEng = -3299.6665 KinEng = 679.1827 Temp = 312.9831 -PotEng = -3978.8492 E_bond = 6.5456 E_angle = 5.2399 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.5340 -E_coul = 14758.9857 E_long = -19509.1545 Press = 387.5461 -Volume = 10924.5823 -SHAKE stats (type/ave/delta) on step 326000 - 3 0.9999 3.94129e-06 - 4 109.47 0.00044118 ----------------- Step 326000 ----- CPU = 872.4432 (sec) ---------------- -TotEng = -3357.6483 KinEng = 629.7324 Temp = 290.1953 -PotEng = -3987.3807 E_bond = 6.9681 E_angle = 5.8917 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.0946 -E_coul = 14749.6154 E_long = -19507.9506 Press = -241.9153 -Volume = 10927.0663 -SHAKE stats (type/ave/delta) on step 327000 - 3 0.999935 8.28482e-06 - 4 109.47 0.00105768 ----------------- Step 327000 ----- CPU = 875.1189 (sec) ---------------- -TotEng = -3348.1790 KinEng = 639.9805 Temp = 294.9179 -PotEng = -3988.1595 E_bond = 4.4568 E_angle = 6.8462 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.2111 -E_coul = 14774.1714 E_long = -19507.8450 Press = 125.9761 -Volume = 10840.5728 -SHAKE stats (type/ave/delta) on step 328000 - 3 1.00008 3.98408e-06 - 4 109.47 0.000337498 ----------------- Step 328000 ----- CPU = 877.7587 (sec) ---------------- -TotEng = -3364.0594 KinEng = 640.2360 Temp = 295.0356 -PotEng = -4004.2954 E_bond = 3.3099 E_angle = 5.8967 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 849.4635 -E_coul = 14643.0622 E_long = -19506.0277 Press = 1405.1414 -Volume = 10982.0003 -SHAKE stats (type/ave/delta) on step 329000 - 3 1.00011 4.28001e-06 - 4 109.47 0.000448652 ----------------- Step 329000 ----- CPU = 880.4801 (sec) ---------------- -TotEng = -3320.9235 KinEng = 666.5850 Temp = 307.1778 -PotEng = -3987.5085 E_bond = 2.8428 E_angle = 5.8774 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.7349 -E_coul = 14715.2333 E_long = -19508.1969 Press = 1071.7641 -Volume = 10932.6299 -SHAKE stats (type/ave/delta) on step 330000 - 3 0.999993 4.04644e-06 - 4 109.47 0.000359595 ----------------- Step 330000 ----- CPU = 883.0857 (sec) ---------------- -TotEng = -3325.6822 KinEng = 663.7300 Temp = 305.8622 -PotEng = -3989.4122 E_bond = 3.8165 E_angle = 3.2834 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.5994 -E_coul = 14761.6453 E_long = -19508.7567 Press = -44.7238 -Volume = 10827.2086 -SHAKE stats (type/ave/delta) on step 331000 - 3 0.999961 6.01981e-06 - 4 109.47 0.000488411 ----------------- Step 331000 ----- CPU = 885.6733 (sec) ---------------- -TotEng = -3416.1516 KinEng = 632.9718 Temp = 291.6881 -PotEng = -4049.1234 E_bond = 4.0868 E_angle = 2.7687 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.0274 -E_coul = 14660.3222 E_long = -19508.3286 Press = 649.5359 -Volume = 10790.5286 -SHAKE stats (type/ave/delta) on step 332000 - 3 1.00007 4.79218e-06 - 4 109.47 0.000396175 ----------------- Step 332000 ----- CPU = 888.2943 (sec) ---------------- -TotEng = -3320.8997 KinEng = 679.8464 Temp = 313.2890 -PotEng = -4000.7461 E_bond = 3.2981 E_angle = 3.6115 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.8840 -E_coul = 14721.2130 E_long = -19507.7526 Press = 637.1645 -Volume = 10847.9906 -SHAKE stats (type/ave/delta) on step 333000 - 3 1.00006 9.51854e-06 - 4 109.47 0.00099203 ----------------- Step 333000 ----- CPU = 890.9578 (sec) ---------------- -TotEng = -3411.3421 KinEng = 621.4027 Temp = 286.3568 -PotEng = -4032.7448 E_bond = 2.3479 E_angle = 2.3294 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.1752 -E_coul = 14675.7968 E_long = -19510.3941 Press = 730.3172 -Volume = 10621.5525 -SHAKE stats (type/ave/delta) on step 334000 - 3 1.00011 3.66429e-06 - 4 109.47 0.000396939 ----------------- Step 334000 ----- CPU = 893.5992 (sec) ---------------- -TotEng = -3385.7368 KinEng = 649.4788 Temp = 299.2949 -PotEng = -4035.2155 E_bond = 4.2433 E_angle = 3.0467 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.7401 -E_coul = 14696.4088 E_long = -19509.6544 Press = 452.0238 -Volume = 10638.1203 -SHAKE stats (type/ave/delta) on step 335000 - 3 0.999936 1.14881e-05 - 4 109.47 0.000909236 ----------------- Step 335000 ----- CPU = 896.3041 (sec) ---------------- -TotEng = -3372.9509 KinEng = 662.0283 Temp = 305.0780 -PotEng = -4034.9792 E_bond = 5.6057 E_angle = 0.5060 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.4344 -E_coul = 14713.5742 E_long = -19508.0996 Press = -293.1398 -Volume = 10704.1634 -SHAKE stats (type/ave/delta) on step 336000 - 3 1.00008 8.83993e-06 - 4 109.47 0.000761891 ----------------- Step 336000 ----- CPU = 898.9979 (sec) ---------------- -TotEng = -3407.2463 KinEng = 628.3234 Temp = 289.5460 -PotEng = -4035.5697 E_bond = 3.3114 E_angle = 3.3953 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 821.0754 -E_coul = 14645.9093 E_long = -19509.2611 Press = 1638.8070 -Volume = 10688.8182 -SHAKE stats (type/ave/delta) on step 337000 - 3 0.999857 5.61763e-06 - 4 109.47 0.000516199 ----------------- Step 337000 ----- CPU = 901.7073 (sec) ---------------- -TotEng = -3381.7612 KinEng = 636.5634 Temp = 293.3432 -PotEng = -4018.3246 E_bond = 5.5645 E_angle = 0.5470 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.7164 -E_coul = 14727.3619 E_long = -19507.5144 Press = -981.6600 -Volume = 11064.4485 -SHAKE stats (type/ave/delta) on step 338000 - 3 1.00002 5.68756e-06 - 4 109.47 0.000574565 ----------------- Step 338000 ----- CPU = 904.3134 (sec) ---------------- -TotEng = -3271.3133 KinEng = 702.6601 Temp = 323.8021 -PotEng = -3973.9734 E_bond = 2.4440 E_angle = 2.2883 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.1339 -E_coul = 14790.4980 E_long = -19509.3376 Press = -31.2642 -Volume = 11115.0836 -SHAKE stats (type/ave/delta) on step 339000 - 3 1.00005 9.92456e-06 - 4 109.47 0.000959468 ----------------- Step 339000 ----- CPU = 906.8839 (sec) ---------------- -TotEng = -3353.4266 KinEng = 648.7493 Temp = 298.9587 -PotEng = -4002.1760 E_bond = 3.7775 E_angle = 1.2833 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.5532 -E_coul = 14768.4708 E_long = -19509.2607 Press = -260.4422 -Volume = 10791.4917 -SHAKE stats (type/ave/delta) on step 340000 - 3 1.00001 5.52226e-06 - 4 109.47 0.000439426 ----------------- Step 340000 ----- CPU = 909.7388 (sec) ---------------- -TotEng = -3372.1525 KinEng = 645.9250 Temp = 297.6572 -PotEng = -4018.0775 E_bond = 3.8962 E_angle = 1.6099 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.5714 -E_coul = 14715.9596 E_long = -19508.1146 Press = -141.9874 -Volume = 10728.5412 -SHAKE stats (type/ave/delta) on step 341000 - 3 1.00008 8.84752e-06 - 4 109.47 0.000545911 ----------------- Step 341000 ----- CPU = 912.4831 (sec) ---------------- -TotEng = -3375.6846 KinEng = 677.2031 Temp = 312.0709 -PotEng = -4052.8876 E_bond = 4.1689 E_angle = 4.8228 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.4980 -E_coul = 14729.2677 E_long = -19509.6451 Press = -350.9313 -Volume = 10658.1380 -SHAKE stats (type/ave/delta) on step 342000 - 3 1.00007 4.64632e-06 - 4 109.47 0.000390808 ----------------- Step 342000 ----- CPU = 915.2046 (sec) ---------------- -TotEng = -3356.8591 KinEng = 641.1798 Temp = 295.4705 -PotEng = -3998.0389 E_bond = 7.1861 E_angle = 2.2567 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.9919 -E_coul = 14743.8018 E_long = -19508.2754 Press = -525.5620 -Volume = 10857.3307 -SHAKE stats (type/ave/delta) on step 343000 - 3 0.99995 7.27198e-06 - 4 109.47 0.000410441 ----------------- Step 343000 ----- CPU = 917.9506 (sec) ---------------- -TotEng = -3400.0195 KinEng = 659.5889 Temp = 303.9538 -PotEng = -4059.6084 E_bond = 4.7356 E_angle = 1.5227 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 807.2442 -E_coul = 14637.3662 E_long = -19510.4771 Press = 1194.4250 -Volume = 10741.5848 -SHAKE stats (type/ave/delta) on step 344000 - 3 0.999922 6.64199e-06 - 4 109.47 0.000582964 ----------------- Step 344000 ----- CPU = 920.6479 (sec) ---------------- -TotEng = -3393.8057 KinEng = 631.9592 Temp = 291.2214 -PotEng = -4025.7649 E_bond = 3.5722 E_angle = 2.6215 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.5155 -E_coul = 14727.7143 E_long = -19510.1884 Press = -326.6098 -Volume = 10804.0755 -SHAKE stats (type/ave/delta) on step 345000 - 3 1.0001 8.92063e-06 - 4 109.47 0.000918829 ----------------- Step 345000 ----- CPU = 923.3431 (sec) ---------------- -TotEng = -3363.1792 KinEng = 637.0787 Temp = 293.5806 -PotEng = -4000.2579 E_bond = 2.4739 E_angle = 2.6869 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.3924 -E_coul = 14788.0260 E_long = -19509.8371 Press = -332.4904 -Volume = 10784.7635 -SHAKE stats (type/ave/delta) on step 346000 - 3 0.99992 1.03515e-05 - 4 109.47 0.00117315 ----------------- Step 346000 ----- CPU = 925.9742 (sec) ---------------- -TotEng = -3332.9060 KinEng = 636.8146 Temp = 293.4589 -PotEng = -3969.7205 E_bond = 2.1365 E_angle = 4.2461 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.2026 -E_coul = 14780.5143 E_long = -19504.8200 Press = 354.9273 -Volume = 10724.2128 -SHAKE stats (type/ave/delta) on step 347000 - 3 0.999963 8.86286e-06 - 4 109.47 0.000887348 ----------------- Step 347000 ----- CPU = 928.6854 (sec) ---------------- -TotEng = -3353.6095 KinEng = 670.9164 Temp = 309.1738 -PotEng = -4024.5259 E_bond = 1.4097 E_angle = 1.6504 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.7826 -E_coul = 14784.9586 E_long = -19509.3272 Press = -1536.3705 -Volume = 10872.0939 -SHAKE stats (type/ave/delta) on step 348000 - 3 0.999914 3.13909e-06 - 4 109.47 0.000366339 ----------------- Step 348000 ----- CPU = 931.4127 (sec) ---------------- -TotEng = -3325.5673 KinEng = 656.1243 Temp = 302.3573 -PotEng = -3981.6917 E_bond = 3.5807 E_angle = 3.4609 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 827.0759 -E_coul = 14691.7757 E_long = -19507.5848 Press = 1788.1853 -Volume = 10829.0728 -SHAKE stats (type/ave/delta) on step 349000 - 3 0.999873 4.33986e-06 - 4 109.47 0.000371509 ----------------- Step 349000 ----- CPU = 934.0848 (sec) ---------------- -TotEng = -3371.7371 KinEng = 645.2367 Temp = 297.3400 -PotEng = -4016.9738 E_bond = 4.6269 E_angle = 1.2628 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.3503 -E_coul = 14765.4798 E_long = -19508.6936 Press = -1373.6351 -Volume = 10955.3291 -SHAKE stats (type/ave/delta) on step 350000 - 3 1.00005 3.9218e-06 - 4 109.47 0.000355459 ----------------- Step 350000 ----- CPU = 936.8459 (sec) ---------------- -TotEng = -3411.7163 KinEng = 638.6442 Temp = 294.3020 -PotEng = -4050.3605 E_bond = 3.0194 E_angle = 3.0616 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 817.6439 -E_coul = 14636.3564 E_long = -19510.4418 Press = 1686.5301 -Volume = 10583.7703 -SHAKE stats (type/ave/delta) on step 351000 - 3 0.999966 1.48682e-05 - 4 109.47 0.00131262 ----------------- Step 351000 ----- CPU = 939.7301 (sec) ---------------- -TotEng = -3398.7679 KinEng = 624.6878 Temp = 287.8706 -PotEng = -4023.4557 E_bond = 3.7008 E_angle = 3.3694 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.6633 -E_coul = 14777.9735 E_long = -19507.1627 Press = -1427.4680 -Volume = 10600.5266 -SHAKE stats (type/ave/delta) on step 352000 - 3 0.999991 4.28487e-06 - 4 109.47 0.000418917 ----------------- Step 352000 ----- CPU = 942.5646 (sec) ---------------- -TotEng = -3296.5518 KinEng = 656.4957 Temp = 302.5284 -PotEng = -3953.0474 E_bond = 1.8302 E_angle = 3.2853 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.2887 -E_coul = 14836.6730 E_long = -19509.1247 Press = -237.4108 -Volume = 10810.2356 -SHAKE stats (type/ave/delta) on step 353000 - 3 1.00002 1.17209e-05 - 4 109.47 0.000803242 ----------------- Step 353000 ----- CPU = 945.3427 (sec) ---------------- -TotEng = -3321.0918 KinEng = 680.0644 Temp = 313.3894 -PotEng = -4001.1562 E_bond = 1.9526 E_angle = 5.3604 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.0106 -E_coul = 14768.4702 E_long = -19508.9500 Press = -510.8980 -Volume = 10988.6832 -SHAKE stats (type/ave/delta) on step 354000 - 3 0.999884 5.67135e-06 - 4 109.47 0.000425632 ----------------- Step 354000 ----- CPU = 948.0381 (sec) ---------------- -TotEng = -3355.0175 KinEng = 630.8449 Temp = 290.7080 -PotEng = -3985.8625 E_bond = 1.6470 E_angle = 3.3988 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.5701 -E_coul = 14748.5595 E_long = -19509.0379 Press = 377.7616 -Volume = 10734.1859 -SHAKE stats (type/ave/delta) on step 355000 - 3 0.999999 5.34282e-06 - 4 109.47 0.000562751 ----------------- Step 355000 ----- CPU = 950.7234 (sec) ---------------- -TotEng = -3317.4374 KinEng = 652.5300 Temp = 300.7010 -PotEng = -3969.9674 E_bond = 2.8258 E_angle = 1.7596 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.2948 -E_coul = 14811.5106 E_long = -19510.3582 Press = 51.2831 -Volume = 10798.8908 -SHAKE stats (type/ave/delta) on step 356000 - 3 0.999938 4.98907e-06 - 4 109.47 0.000558918 ----------------- Step 356000 ----- CPU = 953.5015 (sec) ---------------- -TotEng = -3342.1660 KinEng = 667.8263 Temp = 307.7498 -PotEng = -4009.9922 E_bond = 3.2237 E_angle = 3.1460 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.3409 -E_coul = 14735.0544 E_long = -19508.7572 Press = -156.6761 -Volume = 10759.0995 -SHAKE stats (type/ave/delta) on step 357000 - 3 0.999947 5.80794e-06 - 4 109.47 0.000492614 ----------------- Step 357000 ----- CPU = 956.1185 (sec) ---------------- -TotEng = -3336.1253 KinEng = 679.2464 Temp = 313.0125 -PotEng = -4015.3717 E_bond = 2.7304 E_angle = 2.8726 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 798.9245 -E_coul = 14686.1659 E_long = -19506.0652 Press = 1248.7743 -Volume = 10748.0152 -SHAKE stats (type/ave/delta) on step 358000 - 3 1.0001 5.39221e-06 - 4 109.47 0.000510147 ----------------- Step 358000 ----- CPU = 958.7075 (sec) ---------------- -TotEng = -3342.4674 KinEng = 653.1990 Temp = 301.0092 -PotEng = -3995.6664 E_bond = 2.5409 E_angle = 2.4217 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.2422 -E_coul = 14721.2346 E_long = -19508.1058 Press = 186.7842 -Volume = 10983.3793 -SHAKE stats (type/ave/delta) on step 359000 - 3 1.00008 1.27181e-05 - 4 109.47 0.000987322 ----------------- Step 359000 ----- CPU = 961.2903 (sec) ---------------- -TotEng = -3426.1238 KinEng = 656.0702 Temp = 302.3324 -PotEng = -4082.1940 E_bond = 2.2794 E_angle = 2.3920 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.0620 -E_coul = 14649.3266 E_long = -19508.2541 Press = -530.9133 -Volume = 10998.8793 -SHAKE stats (type/ave/delta) on step 360000 - 3 0.999988 3.81356e-06 - 4 109.47 0.000376475 ----------------- Step 360000 ----- CPU = 963.8880 (sec) ---------------- -TotEng = -3398.1162 KinEng = 647.1717 Temp = 298.2317 -PotEng = -4045.2879 E_bond = 2.5735 E_angle = 1.4093 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.1483 -E_coul = 14706.1676 E_long = -19509.5866 Press = -409.1065 -Volume = 10793.2176 -SHAKE stats (type/ave/delta) on step 361000 - 3 1.00008 4.58055e-06 - 4 109.47 0.000386018 ----------------- Step 361000 ----- CPU = 966.4828 (sec) ---------------- -TotEng = -3402.8848 KinEng = 643.9667 Temp = 296.7548 -PotEng = -4046.8515 E_bond = 2.2338 E_angle = 1.9704 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.6837 -E_coul = 14690.9967 E_long = -19506.7360 Press = -427.4034 -Volume = 10860.6606 -SHAKE stats (type/ave/delta) on step 362000 - 3 1.00001 1.43659e-05 - 4 109.47 0.00092371 ----------------- Step 362000 ----- CPU = 969.1555 (sec) ---------------- -TotEng = -3381.5781 KinEng = 652.4599 Temp = 300.6687 -PotEng = -4034.0380 E_bond = 3.2163 E_angle = 1.7776 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.8149 -E_coul = 14700.4352 E_long = -19508.2820 Press = 214.2195 -Volume = 10940.4065 -SHAKE stats (type/ave/delta) on step 363000 - 3 0.99993 4.78853e-06 - 4 109.47 0.00041515 ----------------- Step 363000 ----- CPU = 971.7272 (sec) ---------------- -TotEng = -3372.9289 KinEng = 641.0154 Temp = 295.3948 -PotEng = -4013.9443 E_bond = 3.1713 E_angle = 2.5021 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.1635 -E_coul = 14732.8334 E_long = -19509.6146 Press = -695.8320 -Volume = 11064.7050 -SHAKE stats (type/ave/delta) on step 364000 - 3 1.00003 3.91033e-06 - 4 109.47 0.000347733 ----------------- Step 364000 ----- CPU = 974.2755 (sec) ---------------- -TotEng = -3400.6908 KinEng = 634.3943 Temp = 292.3436 -PotEng = -4035.0850 E_bond = 3.9063 E_angle = 2.0896 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.9656 -E_coul = 14659.3521 E_long = -19506.3987 Press = 1058.8425 -Volume = 10675.4278 -SHAKE stats (type/ave/delta) on step 365000 - 3 0.99993 4.33267e-06 - 4 109.47 0.000441881 ----------------- Step 365000 ----- CPU = 976.8731 (sec) ---------------- -TotEng = -3363.8297 KinEng = 658.5145 Temp = 303.4588 -PotEng = -4022.3442 E_bond = 3.1649 E_angle = 3.0241 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.9506 -E_coul = 14785.2940 E_long = -19509.7779 Press = -1264.9930 -Volume = 10751.7030 -SHAKE stats (type/ave/delta) on step 366000 - 3 1.00004 5.15012e-06 - 4 109.47 0.000447063 ----------------- Step 366000 ----- CPU = 979.4508 (sec) ---------------- -TotEng = -3369.9205 KinEng = 663.6007 Temp = 305.8026 -PotEng = -4033.5211 E_bond = 3.0022 E_angle = 2.1887 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.7353 -E_coul = 14686.4931 E_long = -19508.9404 Press = 602.1793 -Volume = 10722.9564 -SHAKE stats (type/ave/delta) on step 367000 - 3 1.00002 3.56168e-06 - 4 109.47 0.000376289 ----------------- Step 367000 ----- CPU = 981.9955 (sec) ---------------- -TotEng = -3336.6938 KinEng = 638.3453 Temp = 294.1643 -PotEng = -3975.0391 E_bond = 2.2782 E_angle = 1.9724 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.3689 -E_coul = 14812.0105 E_long = -19507.6691 Press = -541.5133 -Volume = 10908.6669 -SHAKE stats (type/ave/delta) on step 368000 - 3 1 6.72905e-06 - 4 109.47 0.000529374 ----------------- Step 368000 ----- CPU = 984.5601 (sec) ---------------- -TotEng = -3425.1315 KinEng = 624.3774 Temp = 287.7276 -PotEng = -4049.5089 E_bond = 2.9321 E_angle = 4.1465 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 802.1391 -E_coul = 14650.0106 E_long = -19508.7371 Press = 377.4831 -Volume = 10724.7273 -SHAKE stats (type/ave/delta) on step 369000 - 3 0.999903 1.63622e-05 - 4 109.47 0.00099175 ----------------- Step 369000 ----- CPU = 987.1152 (sec) ---------------- -TotEng = -3339.6852 KinEng = 670.9288 Temp = 309.1796 -PotEng = -4010.6141 E_bond = 3.3482 E_angle = 7.1464 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.7919 -E_coul = 14709.4466 E_long = -19508.3473 Press = 1074.5029 -Volume = 10564.8194 -SHAKE stats (type/ave/delta) on step 370000 - 3 0.999966 1.17792e-05 - 4 109.47 0.000898681 ----------------- Step 370000 ----- CPU = 989.6845 (sec) ---------------- -TotEng = -3414.9837 KinEng = 628.1994 Temp = 289.4889 -PotEng = -4043.1831 E_bond = 4.4487 E_angle = 3.6395 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.6887 -E_coul = 14713.7129 E_long = -19508.6728 Press = -480.1242 -Volume = 10537.2407 -SHAKE stats (type/ave/delta) on step 371000 - 3 0.999993 1.00289e-05 - 4 109.47 0.000685718 ----------------- Step 371000 ----- CPU = 992.2258 (sec) ---------------- -TotEng = -3357.9813 KinEng = 654.6812 Temp = 301.6923 -PotEng = -4012.6625 E_bond = 3.3392 E_angle = 1.2269 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.1871 -E_coul = 14783.0784 E_long = -19510.4940 Press = -1240.2182 -Volume = 11330.7359 -SHAKE stats (type/ave/delta) on step 372000 - 3 1.00008 1.17853e-05 - 4 109.47 0.00103931 ----------------- Step 372000 ----- CPU = 994.8018 (sec) ---------------- -TotEng = -3360.9326 KinEng = 634.2238 Temp = 292.2650 -PotEng = -3995.1564 E_bond = 3.5787 E_angle = 4.7088 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.5912 -E_coul = 14744.2353 E_long = -19509.2705 Press = -529.1350 -Volume = 11099.7512 -SHAKE stats (type/ave/delta) on step 373000 - 3 1.00014 6.36829e-06 - 4 109.47 0.000502619 ----------------- Step 373000 ----- CPU = 997.2988 (sec) ---------------- -TotEng = -3345.2637 KinEng = 647.1036 Temp = 298.2003 -PotEng = -3992.3673 E_bond = 3.5091 E_angle = 5.5843 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.8434 -E_coul = 14771.7476 E_long = -19509.0517 Press = -425.4809 -Volume = 11174.3774 -SHAKE stats (type/ave/delta) on step 374000 - 3 1.00004 3.97349e-06 - 4 109.47 0.000377166 ----------------- Step 374000 ----- CPU = 999.8054 (sec) ---------------- -TotEng = -3364.4575 KinEng = 660.0652 Temp = 304.1734 -PotEng = -4024.5227 E_bond = 4.1576 E_angle = 7.4878 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.9310 -E_coul = 14671.0020 E_long = -19507.1010 Press = 163.9894 -Volume = 11038.0775 -SHAKE stats (type/ave/delta) on step 375000 - 3 1.00006 1.01315e-05 - 4 109.47 0.000974761 ----------------- Step 375000 ----- CPU = 1002.3190 (sec) ---------------- -TotEng = -3455.4955 KinEng = 640.2772 Temp = 295.0546 -PotEng = -4095.7727 E_bond = 5.2670 E_angle = 3.8243 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 810.0565 -E_coul = 14591.2195 E_long = -19506.1400 Press = 248.9245 -Volume = 10967.8385 -SHAKE stats (type/ave/delta) on step 376000 - 3 1.00009 1.17528e-05 - 4 109.47 0.00093228 ----------------- Step 376000 ----- CPU = 1005.1520 (sec) ---------------- -TotEng = -3358.7714 KinEng = 645.0706 Temp = 297.2635 -PotEng = -4003.8420 E_bond = 2.6458 E_angle = 3.0180 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 821.9289 -E_coul = 14677.2511 E_long = -19508.6857 Press = 1122.4904 -Volume = 10847.2536 -SHAKE stats (type/ave/delta) on step 377000 - 3 1.00005 4.63164e-06 - 4 109.47 0.000401045 ----------------- Step 377000 ----- CPU = 1007.7199 (sec) ---------------- -TotEng = -3439.2264 KinEng = 609.8747 Temp = 281.0444 -PotEng = -4049.1011 E_bond = 2.6083 E_angle = 3.7870 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 800.0481 -E_coul = 14652.5336 E_long = -19508.0782 Press = 689.9890 -Volume = 10809.9974 -SHAKE stats (type/ave/delta) on step 378000 - 3 1.00002 1.31771e-05 - 4 109.47 0.0011699 ----------------- Step 378000 ----- CPU = 1010.4010 (sec) ---------------- -TotEng = -3380.0145 KinEng = 636.0353 Temp = 293.0998 -PotEng = -4016.0498 E_bond = 1.2582 E_angle = 2.8706 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.5608 -E_coul = 14752.4082 E_long = -19507.1476 Press = -60.7689 -Volume = 10708.0222 -SHAKE stats (type/ave/delta) on step 379000 - 3 1.00017 6.31047e-06 - 4 109.47 0.000472393 ----------------- Step 379000 ----- CPU = 1013.0116 (sec) ---------------- -TotEng = -3333.2630 KinEng = 657.8296 Temp = 303.1431 -PotEng = -3991.0926 E_bond = 3.1542 E_angle = 1.9467 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.0057 -E_coul = 14738.9579 E_long = -19503.1571 Press = 201.7408 -Volume = 10905.6406 -SHAKE stats (type/ave/delta) on step 380000 - 3 0.999903 7.30182e-06 - 4 109.47 0.000702541 ----------------- Step 380000 ----- CPU = 1015.6922 (sec) ---------------- -TotEng = -3361.6999 KinEng = 647.5361 Temp = 298.3996 -PotEng = -4009.2360 E_bond = 4.7387 E_angle = 1.3069 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.1686 -E_coul = 14796.0698 E_long = -19508.5200 Press = -1337.3107 -Volume = 11139.6134 -SHAKE stats (type/ave/delta) on step 381000 - 3 0.999967 1.25125e-05 - 4 109.47 0.00135691 ----------------- Step 381000 ----- CPU = 1018.3164 (sec) ---------------- -TotEng = -3362.3125 KinEng = 667.0924 Temp = 307.4116 -PotEng = -4029.4049 E_bond = 5.2891 E_angle = 1.4520 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.8856 -E_coul = 14718.1251 E_long = -19507.1567 Press = -772.0708 -Volume = 10932.8537 -SHAKE stats (type/ave/delta) on step 382000 - 3 1.0001 4.81942e-06 - 4 109.47 0.000434641 ----------------- Step 382000 ----- CPU = 1020.9307 (sec) ---------------- -TotEng = -3343.9463 KinEng = 653.2256 Temp = 301.0215 -PotEng = -3997.1720 E_bond = 3.5735 E_angle = 1.9766 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.4433 -E_coul = 14803.9295 E_long = -19507.0948 Press = -977.4704 -Volume = 11076.6339 -SHAKE stats (type/ave/delta) on step 383000 - 3 0.999973 1.26343e-05 - 4 109.47 0.00100049 ----------------- Step 383000 ----- CPU = 1023.4857 (sec) ---------------- -TotEng = -3401.0555 KinEng = 649.0942 Temp = 299.1176 -PotEng = -4050.1496 E_bond = 2.4781 E_angle = 2.0438 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.9791 -E_coul = 14700.5937 E_long = -19508.2443 Press = -787.3724 -Volume = 10897.6111 -SHAKE stats (type/ave/delta) on step 384000 - 3 0.999884 9.33708e-06 - 4 109.47 0.000905019 ----------------- Step 384000 ----- CPU = 1026.0819 (sec) ---------------- -TotEng = -3367.5337 KinEng = 623.9762 Temp = 287.5427 -PotEng = -3991.5099 E_bond = 3.0930 E_angle = 1.8104 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.3514 -E_coul = 14784.3886 E_long = -19508.1532 Press = -309.9238 -Volume = 10841.5665 -SHAKE stats (type/ave/delta) on step 385000 - 3 0.999985 5.34481e-06 - 4 109.47 0.000385764 ----------------- Step 385000 ----- CPU = 1028.7090 (sec) ---------------- -TotEng = -3382.7569 KinEng = 632.5447 Temp = 291.4913 -PotEng = -4015.3016 E_bond = 3.3666 E_angle = 2.2313 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.6150 -E_coul = 14756.8446 E_long = -19508.3591 Press = -617.9845 -Volume = 10929.9237 -SHAKE stats (type/ave/delta) on step 386000 - 3 1 4.31006e-06 - 4 109.47 0.000450918 ----------------- Step 386000 ----- CPU = 1031.3475 (sec) ---------------- -TotEng = -3375.2104 KinEng = 659.1604 Temp = 303.7564 -PotEng = -4034.3708 E_bond = 4.4082 E_angle = 1.2412 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 812.2614 -E_coul = 14656.7092 E_long = -19508.9909 Press = 614.9655 -Volume = 10813.0809 -SHAKE stats (type/ave/delta) on step 387000 - 3 1.00007 6.14458e-06 - 4 109.47 0.000464096 ----------------- Step 387000 ----- CPU = 1033.9289 (sec) ---------------- -TotEng = -3326.5643 KinEng = 633.3392 Temp = 291.8574 -PotEng = -3959.9035 E_bond = 6.9553 E_angle = 0.9768 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.6823 -E_coul = 14824.3252 E_long = -19504.8430 Press = -314.1265 -Volume = 11015.5509 -SHAKE stats (type/ave/delta) on step 388000 - 3 0.999891 3.94502e-06 - 4 109.47 0.000382851 ----------------- Step 388000 ----- CPU = 1036.5430 (sec) ---------------- -TotEng = -3396.9629 KinEng = 652.3130 Temp = 300.6009 -PotEng = -4049.2759 E_bond = 6.0578 E_angle = 1.1247 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.3138 -E_coul = 14680.7096 E_long = -19508.4818 Press = -313.2431 -Volume = 10765.3978 -SHAKE stats (type/ave/delta) on step 389000 - 3 0.999926 6.66045e-06 - 4 109.47 0.00070632 ----------------- Step 389000 ----- CPU = 1039.2137 (sec) ---------------- -TotEng = -3425.8449 KinEng = 625.1065 Temp = 288.0635 -PotEng = -4050.9513 E_bond = 2.8047 E_angle = 2.7248 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.7394 -E_coul = 14700.0467 E_long = -19509.2670 Press = -398.0311 -Volume = 10969.2412 -SHAKE stats (type/ave/delta) on step 390000 - 3 1 6.57124e-06 - 4 109.47 0.000604862 ----------------- Step 390000 ----- CPU = 1041.8695 (sec) ---------------- -TotEng = -3351.5306 KinEng = 638.3264 Temp = 294.1556 -PotEng = -3989.8570 E_bond = 2.8779 E_angle = 1.0679 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.4076 -E_coul = 14793.2575 E_long = -19509.4679 Press = -499.4264 -Volume = 10799.7298 -SHAKE stats (type/ave/delta) on step 391000 - 3 1.00007 7.52044e-06 - 4 109.47 0.000632495 ----------------- Step 391000 ----- CPU = 1044.5508 (sec) ---------------- -TotEng = -3376.6203 KinEng = 643.9184 Temp = 296.7325 -PotEng = -4020.5387 E_bond = 2.4830 E_angle = 3.4217 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.6150 -E_coul = 14749.9137 E_long = -19507.9720 Press = -241.6558 -Volume = 10607.3683 -SHAKE stats (type/ave/delta) on step 392000 - 3 0.999915 7.34516e-06 - 4 109.47 0.000670823 ----------------- Step 392000 ----- CPU = 1047.1078 (sec) ---------------- -TotEng = -3380.2955 KinEng = 641.7634 Temp = 295.7395 -PotEng = -4022.0589 E_bond = 2.3746 E_angle = 4.2499 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.2563 -E_coul = 14737.2064 E_long = -19506.1461 Press = -344.2895 -Volume = 10850.7305 -SHAKE stats (type/ave/delta) on step 393000 - 3 0.999995 7.3805e-06 - 4 109.47 0.000546537 ----------------- Step 393000 ----- CPU = 1049.7068 (sec) ---------------- -TotEng = -3352.1645 KinEng = 662.9922 Temp = 305.5222 -PotEng = -4015.1566 E_bond = 4.3748 E_angle = 4.2316 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.3791 -E_coul = 14757.1007 E_long = -19509.2429 Press = -1130.3265 -Volume = 10961.2253 -SHAKE stats (type/ave/delta) on step 394000 - 3 1.00003 6.04508e-06 - 4 109.47 0.000743296 ----------------- Step 394000 ----- CPU = 1052.2435 (sec) ---------------- -TotEng = -3362.7405 KinEng = 657.0347 Temp = 302.7768 -PotEng = -4019.7753 E_bond = 4.5507 E_angle = 2.4826 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 826.2504 -E_coul = 14655.0570 E_long = -19508.1159 Press = 1953.6362 -Volume = 10784.2703 -SHAKE stats (type/ave/delta) on step 395000 - 3 1.0001 1.29545e-05 - 4 109.47 0.000920769 ----------------- Step 395000 ----- CPU = 1054.8426 (sec) ---------------- -TotEng = -3379.9440 KinEng = 629.3073 Temp = 289.9994 -PotEng = -4009.2513 E_bond = 5.6514 E_angle = 2.7459 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.3767 -E_coul = 14698.8740 E_long = -19509.8993 Press = 387.3561 -Volume = 10778.9379 -SHAKE stats (type/ave/delta) on step 396000 - 3 1.00014 1.31186e-05 - 4 109.47 0.00112652 ----------------- Step 396000 ----- CPU = 1057.3951 (sec) ---------------- -TotEng = -3370.5216 KinEng = 648.8490 Temp = 299.0047 -PotEng = -4019.3706 E_bond = 5.1076 E_angle = 1.2824 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.2790 -E_coul = 14706.4839 E_long = -19507.5235 Press = 557.7900 -Volume = 10907.3251 -SHAKE stats (type/ave/delta) on step 397000 - 3 0.999979 3.67711e-06 - 4 109.47 0.000372629 ----------------- Step 397000 ----- CPU = 1059.9597 (sec) ---------------- -TotEng = -3368.0187 KinEng = 642.4440 Temp = 296.0531 -PotEng = -4010.4627 E_bond = 3.9338 E_angle = 2.9538 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.8549 -E_coul = 14742.9600 E_long = -19509.1653 Press = -919.9880 -Volume = 11152.4226 -SHAKE stats (type/ave/delta) on step 398000 - 3 1.00005 8.94976e-06 - 4 109.47 0.000813966 ----------------- Step 398000 ----- CPU = 1062.5070 (sec) ---------------- -TotEng = -3395.1645 KinEng = 656.8097 Temp = 302.6731 -PotEng = -4051.9742 E_bond = 3.9114 E_angle = 2.6179 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.7432 -E_coul = 14695.8041 E_long = -19512.0509 Press = -420.7161 -Volume = 10998.1658 -SHAKE stats (type/ave/delta) on step 399000 - 3 0.999907 4.23691e-06 - 4 109.47 0.000384345 ----------------- Step 399000 ----- CPU = 1065.1058 (sec) ---------------- -TotEng = -3369.4821 KinEng = 650.9081 Temp = 299.9535 -PotEng = -4020.3901 E_bond = 0.8877 E_angle = 3.0997 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.6137 -E_coul = 14706.5607 E_long = -19509.5519 Press = 274.7643 -Volume = 10866.8627 -SHAKE stats (type/ave/delta) on step 400000 - 3 0.999916 6.39943e-06 - 4 109.47 0.000661806 ----------------- Step 400000 ----- CPU = 1067.6995 (sec) ---------------- -TotEng = -3403.7843 KinEng = 646.1081 Temp = 297.7416 -PotEng = -4049.8924 E_bond = 2.0387 E_angle = 2.6060 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 835.7884 -E_coul = 14617.2510 E_long = -19507.5767 Press = 1035.4016 -Volume = 10826.4961 -SHAKE stats (type/ave/delta) on step 401000 - 3 0.999996 4.00417e-06 - 4 109.47 0.000387707 ----------------- Step 401000 ----- CPU = 1070.5609 (sec) ---------------- -TotEng = -3323.4917 KinEng = 656.8506 Temp = 302.6920 -PotEng = -3980.3424 E_bond = 3.7437 E_angle = 2.2803 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.3544 -E_coul = 14781.9371 E_long = -19507.6579 Press = 482.6033 -Volume = 10730.8481 -SHAKE stats (type/ave/delta) on step 402000 - 3 1.00014 1.03935e-05 - 4 109.47 0.00081088 ----------------- Step 402000 ----- CPU = 1073.3578 (sec) ---------------- -TotEng = -3418.7614 KinEng = 615.8915 Temp = 283.8171 -PotEng = -4034.6529 E_bond = 5.6155 E_angle = 1.2860 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.0741 -E_coul = 14724.5393 E_long = -19511.1678 Press = -732.6821 -Volume = 10705.3368 -SHAKE stats (type/ave/delta) on step 403000 - 3 0.999986 4.28106e-06 - 4 109.47 0.000383002 ----------------- Step 403000 ----- CPU = 1076.0713 (sec) ---------------- -TotEng = -3345.6000 KinEng = 673.3722 Temp = 310.3055 -PotEng = -4018.9722 E_bond = 5.2804 E_angle = 2.4108 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.7218 -E_coul = 14785.6657 E_long = -19509.0509 Press = -838.2862 -Volume = 10868.6407 -SHAKE stats (type/ave/delta) on step 404000 - 3 0.999815 8.05549e-06 - 4 109.47 0.000608589 ----------------- Step 404000 ----- CPU = 1078.7750 (sec) ---------------- -TotEng = -3339.8238 KinEng = 633.4131 Temp = 291.8914 -PotEng = -3973.2368 E_bond = 3.6209 E_angle = 2.3842 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.6844 -E_coul = 14778.9903 E_long = -19505.9167 Press = 76.1066 -Volume = 10850.7571 -SHAKE stats (type/ave/delta) on step 405000 - 3 0.999959 1.41893e-05 - 4 109.47 0.000768116 ----------------- Step 405000 ----- CPU = 1081.4676 (sec) ---------------- -TotEng = -3406.9430 KinEng = 634.2492 Temp = 292.2767 -PotEng = -4041.1921 E_bond = 0.6944 E_angle = 2.8051 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.1982 -E_coul = 14715.7598 E_long = -19510.6498 Press = 164.2513 -Volume = 10741.8933 -SHAKE stats (type/ave/delta) on step 406000 - 3 0.999897 5.5785e-06 - 4 109.47 0.000519241 ----------------- Step 406000 ----- CPU = 1084.1737 (sec) ---------------- -TotEng = -3373.0377 KinEng = 625.6883 Temp = 288.3317 -PotEng = -3998.7260 E_bond = 1.8429 E_angle = 2.2547 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.5103 -E_coul = 14768.2323 E_long = -19505.5661 Press = -31.8832 -Volume = 10809.9889 -SHAKE stats (type/ave/delta) on step 407000 - 3 1.00002 7.39445e-06 - 4 109.47 0.000503582 ----------------- Step 407000 ----- CPU = 1086.8821 (sec) ---------------- -TotEng = -3336.8446 KinEng = 636.6240 Temp = 293.3711 -PotEng = -3973.4686 E_bond = 3.6282 E_angle = 4.7649 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.6134 -E_coul = 14799.6537 E_long = -19508.1288 Press = -273.0151 -Volume = 10692.9729 -SHAKE stats (type/ave/delta) on step 408000 - 3 1 7.27384e-06 - 4 109.47 0.000688476 ----------------- Step 408000 ----- CPU = 1089.5819 (sec) ---------------- -TotEng = -3365.0627 KinEng = 670.6307 Temp = 309.0422 -PotEng = -4035.6935 E_bond = 4.0841 E_angle = 1.9285 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.0976 -E_coul = 14691.3702 E_long = -19509.1739 Press = 618.5008 -Volume = 10810.9055 -SHAKE stats (type/ave/delta) on step 409000 - 3 1 6.8876e-06 - 4 109.47 0.000542028 ----------------- Step 409000 ----- CPU = 1092.2631 (sec) ---------------- -TotEng = -3343.7052 KinEng = 658.6229 Temp = 303.5087 -PotEng = -4002.3281 E_bond = 6.0626 E_angle = 1.5664 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.6062 -E_coul = 14728.9698 E_long = -19503.5330 Press = -288.9445 -Volume = 10922.3598 -SHAKE stats (type/ave/delta) on step 410000 - 3 0.999966 1.23047e-05 - 4 109.47 0.0007886 ----------------- Step 410000 ----- CPU = 1094.9528 (sec) ---------------- -TotEng = -3336.6004 KinEng = 653.8788 Temp = 301.3225 -PotEng = -3990.4792 E_bond = 5.9459 E_angle = 3.3808 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.3828 -E_coul = 14778.6122 E_long = -19508.8010 Press = 150.5387 -Volume = 10964.3636 -SHAKE stats (type/ave/delta) on step 411000 - 3 1.00006 6.01595e-06 - 4 109.47 0.000590077 ----------------- Step 411000 ----- CPU = 1097.5851 (sec) ---------------- -TotEng = -3371.1007 KinEng = 627.7105 Temp = 289.2635 -PotEng = -3998.8112 E_bond = 4.8880 E_angle = 1.7014 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.4590 -E_coul = 14774.2421 E_long = -19506.1017 Press = -683.1218 -Volume = 11010.6491 -SHAKE stats (type/ave/delta) on step 412000 - 3 0.999979 6.07867e-06 - 4 109.47 0.000622495 ----------------- Step 412000 ----- CPU = 1100.2369 (sec) ---------------- -TotEng = -3381.1622 KinEng = 653.1042 Temp = 300.9656 -PotEng = -4034.2664 E_bond = 1.6373 E_angle = 2.8325 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 831.8333 -E_coul = 14635.8730 E_long = -19506.4426 Press = 1737.6069 -Volume = 10601.5614 -SHAKE stats (type/ave/delta) on step 413000 - 3 1.00004 8.45959e-06 - 4 109.47 0.000644317 ----------------- Step 413000 ----- CPU = 1102.9043 (sec) ---------------- -TotEng = -3360.5808 KinEng = 649.8808 Temp = 299.4801 -PotEng = -4010.4616 E_bond = 2.7699 E_angle = 2.6136 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.4187 -E_coul = 14704.3750 E_long = -19508.6388 Press = 691.8739 -Volume = 10892.8597 -SHAKE stats (type/ave/delta) on step 414000 - 3 0.999925 3.63449e-06 - 4 109.47 0.000365408 ----------------- Step 414000 ----- CPU = 1105.6294 (sec) ---------------- -TotEng = -3405.0232 KinEng = 660.3709 Temp = 304.3142 -PotEng = -4065.3940 E_bond = 3.9291 E_angle = 1.9667 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.2458 -E_coul = 14647.7864 E_long = -19510.3220 Press = 389.0091 -Volume = 10609.2427 -SHAKE stats (type/ave/delta) on step 415000 - 3 0.999941 7.63417e-06 - 4 109.47 0.000554232 ----------------- Step 415000 ----- CPU = 1108.2808 (sec) ---------------- -TotEng = -3396.7069 KinEng = 668.1112 Temp = 307.8811 -PotEng = -4064.8181 E_bond = 7.2183 E_angle = 2.0072 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 841.9553 -E_coul = 14593.8319 E_long = -19509.8309 Press = 1824.0080 -Volume = 10835.8399 -SHAKE stats (type/ave/delta) on step 416000 - 3 0.999976 4.50876e-06 - 4 109.47 0.000469739 ----------------- Step 416000 ----- CPU = 1110.8928 (sec) ---------------- -TotEng = -3448.8706 KinEng = 642.1725 Temp = 295.9280 -PotEng = -4091.0430 E_bond = 5.0939 E_angle = 2.8546 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.0407 -E_coul = 14618.6046 E_long = -19510.6368 Press = -264.9218 -Volume = 10744.8983 -SHAKE stats (type/ave/delta) on step 417000 - 3 0.999975 1.24412e-05 - 4 109.47 0.00138588 ----------------- Step 417000 ----- CPU = 1113.5775 (sec) ---------------- -TotEng = -3314.7450 KinEng = 668.2606 Temp = 307.9500 -PotEng = -3983.0056 E_bond = 6.9100 E_angle = 3.1823 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.8534 -E_coul = 14781.1434 E_long = -19510.0945 Press = 200.1881 -Volume = 10656.5984 -SHAKE stats (type/ave/delta) on step 418000 - 3 1.00004 6.27036e-06 - 4 109.47 0.000546045 ----------------- Step 418000 ----- CPU = 1116.2571 (sec) ---------------- -TotEng = -3377.2734 KinEng = 641.8714 Temp = 295.7892 -PotEng = -4019.1448 E_bond = 3.3227 E_angle = 2.9103 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.4650 -E_coul = 14717.4999 E_long = -19508.3426 Press = -157.0478 -Volume = 10765.5728 -SHAKE stats (type/ave/delta) on step 419000 - 3 0.999895 7.09675e-06 - 4 109.47 0.000565591 ----------------- Step 419000 ----- CPU = 1118.9649 (sec) ---------------- -TotEng = -3339.4686 KinEng = 639.3233 Temp = 294.6150 -PotEng = -3978.7919 E_bond = 0.6614 E_angle = 2.8328 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.0712 -E_coul = 14795.7064 E_long = -19509.0637 Press = -588.7726 -Volume = 11117.6912 -SHAKE stats (type/ave/delta) on step 420000 - 3 1.00013 6.71606e-06 - 4 109.47 0.000548913 ----------------- Step 420000 ----- CPU = 1121.5850 (sec) ---------------- -TotEng = -3422.0448 KinEng = 625.8521 Temp = 288.4071 -PotEng = -4047.8968 E_bond = 2.3273 E_angle = 3.8454 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 812.9892 -E_coul = 14641.7614 E_long = -19508.8202 Press = 931.4746 -Volume = 10694.9781 -SHAKE stats (type/ave/delta) on step 421000 - 3 0.999881 1.09938e-05 - 4 109.47 0.000972478 ----------------- Step 421000 ----- CPU = 1124.2552 (sec) ---------------- -TotEng = -3380.8967 KinEng = 623.0787 Temp = 287.1291 -PotEng = -4003.9754 E_bond = 4.7239 E_angle = 1.2051 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.8153 -E_coul = 14754.7562 E_long = -19510.4759 Press = -5.8255 -Volume = 10625.9884 -SHAKE stats (type/ave/delta) on step 422000 - 3 0.999992 9.45715e-06 - 4 109.47 0.000615868 ----------------- Step 422000 ----- CPU = 1126.9010 (sec) ---------------- -TotEng = -3386.9283 KinEng = 665.8355 Temp = 306.8324 -PotEng = -4052.7638 E_bond = 4.2914 E_angle = 2.1244 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.3724 -E_coul = 14667.8033 E_long = -19510.3553 Press = 353.4592 -Volume = 11005.7396 -SHAKE stats (type/ave/delta) on step 423000 - 3 0.999934 1.35505e-05 - 4 109.47 0.00144761 ----------------- Step 423000 ----- CPU = 1129.5232 (sec) ---------------- -TotEng = -3353.0504 KinEng = 674.7544 Temp = 310.9425 -PotEng = -4027.8049 E_bond = 4.3811 E_angle = 1.8145 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.5339 -E_coul = 14750.1656 E_long = -19508.6999 Press = -1135.9414 -Volume = 10852.8783 -SHAKE stats (type/ave/delta) on step 424000 - 3 1.00006 8.24722e-06 - 4 109.47 0.000909023 ----------------- Step 424000 ----- CPU = 1132.1827 (sec) ---------------- -TotEng = -3276.7281 KinEng = 666.2254 Temp = 307.0121 -PotEng = -3942.9535 E_bond = 3.5978 E_angle = 2.7744 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 826.4777 -E_coul = 14731.4133 E_long = -19507.2167 Press = 2294.8147 -Volume = 10808.3368 -SHAKE stats (type/ave/delta) on step 425000 - 3 0.999871 7.47834e-06 - 4 109.47 0.000634826 ----------------- Step 425000 ----- CPU = 1135.0247 (sec) ---------------- -TotEng = -3403.0387 KinEng = 655.2751 Temp = 301.9659 -PotEng = -4058.3138 E_bond = 5.0274 E_angle = 6.4340 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.9622 -E_coul = 14668.1198 E_long = -19509.8572 Press = -648.6759 -Volume = 10999.0266 -SHAKE stats (type/ave/delta) on step 426000 - 3 1.00005 6.50418e-06 - 4 109.47 0.000694269 ----------------- Step 426000 ----- CPU = 1137.5948 (sec) ---------------- -TotEng = -3376.8880 KinEng = 621.1692 Temp = 286.2492 -PotEng = -3998.0572 E_bond = 2.2200 E_angle = 9.3266 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.4963 -E_coul = 14717.7776 E_long = -19509.8777 Press = 297.2749 -Volume = 11050.1021 -SHAKE stats (type/ave/delta) on step 427000 - 3 0.999975 4.65072e-06 - 4 109.47 0.000482406 ----------------- Step 427000 ----- CPU = 1140.1567 (sec) ---------------- -TotEng = -3345.2241 KinEng = 645.5076 Temp = 297.4649 -PotEng = -3990.7317 E_bond = 3.4049 E_angle = 7.0551 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 692.2481 -E_coul = 14814.5402 E_long = -19507.9800 Press = -1560.3431 -Volume = 10884.7233 -SHAKE stats (type/ave/delta) on step 428000 - 3 0.999905 9.37712e-06 - 4 109.47 0.000779401 ----------------- Step 428000 ----- CPU = 1142.7467 (sec) ---------------- -TotEng = -3411.2455 KinEng = 617.7244 Temp = 284.6617 -PotEng = -4028.9699 E_bond = 2.4731 E_angle = 5.6243 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 808.3966 -E_coul = 14660.0621 E_long = -19505.5260 Press = 1037.9296 -Volume = 10769.6168 -SHAKE stats (type/ave/delta) on step 429000 - 3 1.00002 4.35493e-06 - 4 109.47 0.000492998 ----------------- Step 429000 ----- CPU = 1145.3514 (sec) ---------------- -TotEng = -3410.5573 KinEng = 625.7488 Temp = 288.3595 -PotEng = -4036.3060 E_bond = 1.9100 E_angle = 3.3097 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.5838 -E_coul = 14681.4103 E_long = -19509.5198 Press = 233.1315 -Volume = 10787.0948 -SHAKE stats (type/ave/delta) on step 430000 - 3 1.00002 5.03175e-06 - 4 109.47 0.000735329 ----------------- Step 430000 ----- CPU = 1147.9505 (sec) ---------------- -TotEng = -3326.9481 KinEng = 633.2706 Temp = 291.8258 -PotEng = -3960.2187 E_bond = 3.8705 E_angle = 2.2422 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.3334 -E_coul = 14784.0250 E_long = -19507.6898 Press = 453.2099 -Volume = 10973.3286 -SHAKE stats (type/ave/delta) on step 431000 - 3 0.999912 7.73011e-06 - 4 109.47 0.00105067 ----------------- Step 431000 ----- CPU = 1150.5396 (sec) ---------------- -TotEng = -3393.9911 KinEng = 632.9199 Temp = 291.6642 -PotEng = -4026.9110 E_bond = 2.3906 E_angle = 3.9520 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.7485 -E_coul = 14748.7865 E_long = -19509.7885 Press = -720.0966 -Volume = 10832.5341 -SHAKE stats (type/ave/delta) on step 432000 - 3 1.00002 4.75915e-06 - 4 109.47 0.000383625 ----------------- Step 432000 ----- CPU = 1153.1347 (sec) ---------------- -TotEng = -3357.2768 KinEng = 671.2754 Temp = 309.3393 -PotEng = -4028.5522 E_bond = 2.7818 E_angle = 2.7326 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.5011 -E_coul = 14723.4929 E_long = -19510.0605 Press = -664.7615 -Volume = 10913.8428 -SHAKE stats (type/ave/delta) on step 433000 - 3 0.99998 3.96332e-06 - 4 109.47 0.000388129 ----------------- Step 433000 ----- CPU = 1155.7510 (sec) ---------------- -TotEng = -3391.0599 KinEng = 656.6844 Temp = 302.6154 -PotEng = -4047.7442 E_bond = 3.9311 E_angle = 0.8466 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.0696 -E_coul = 14722.7374 E_long = -19509.3289 Press = -316.7703 -Volume = 10788.2239 -SHAKE stats (type/ave/delta) on step 434000 - 3 0.999884 7.52891e-06 - 4 109.47 0.00078857 ----------------- Step 434000 ----- CPU = 1158.4304 (sec) ---------------- -TotEng = -3420.4993 KinEng = 628.6819 Temp = 289.7112 -PotEng = -4049.1812 E_bond = 4.0088 E_angle = 1.8901 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 806.6287 -E_coul = 14644.6767 E_long = -19506.3854 Press = 513.7593 -Volume = 10717.0801 -SHAKE stats (type/ave/delta) on step 435000 - 3 0.999991 4.37531e-06 - 4 109.47 0.000407868 ----------------- Step 435000 ----- CPU = 1161.0720 (sec) ---------------- -TotEng = -3343.4409 KinEng = 659.2367 Temp = 303.7915 -PotEng = -4002.6775 E_bond = 3.8343 E_angle = 3.9217 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.2942 -E_coul = 14755.8351 E_long = -19507.5628 Press = 135.6822 -Volume = 10800.4641 -SHAKE stats (type/ave/delta) on step 436000 - 3 0.99998 7.41677e-06 - 4 109.47 0.000648575 ----------------- Step 436000 ----- CPU = 1163.7885 (sec) ---------------- -TotEng = -3393.3334 KinEng = 649.5534 Temp = 299.3293 -PotEng = -4042.8868 E_bond = 1.5864 E_angle = 2.8451 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.3725 -E_coul = 14706.0554 E_long = -19506.7462 Press = -595.2038 -Volume = 10909.6782 -SHAKE stats (type/ave/delta) on step 437000 - 3 1.0001 6.21804e-06 - 4 109.47 0.000628335 ----------------- Step 437000 ----- CPU = 1166.4920 (sec) ---------------- -TotEng = -3368.4407 KinEng = 662.9503 Temp = 305.5029 -PotEng = -4031.3910 E_bond = 1.7753 E_angle = 2.7252 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.1198 -E_coul = 14675.0353 E_long = -19510.0466 Press = 671.0490 -Volume = 10902.9476 -SHAKE stats (type/ave/delta) on step 438000 - 3 0.999954 6.23169e-06 - 4 109.47 0.000521608 ----------------- Step 438000 ----- CPU = 1169.1024 (sec) ---------------- -TotEng = -3422.3093 KinEng = 644.5662 Temp = 297.0310 -PotEng = -4066.8755 E_bond = 2.5869 E_angle = 4.2255 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.4869 -E_coul = 14653.4665 E_long = -19508.6413 Press = 48.4313 -Volume = 10833.8235 -SHAKE stats (type/ave/delta) on step 439000 - 3 0.999974 7.71028e-06 - 4 109.47 0.000661128 ----------------- Step 439000 ----- CPU = 1171.6675 (sec) ---------------- -TotEng = -3363.5028 KinEng = 682.7579 Temp = 314.6306 -PotEng = -4046.2606 E_bond = 2.9017 E_angle = 3.4205 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.0175 -E_coul = 14673.3065 E_long = -19507.9068 Press = 574.8279 -Volume = 10609.1844 -SHAKE stats (type/ave/delta) on step 440000 - 3 1.00013 9.14324e-06 - 4 109.47 0.000833595 ----------------- Step 440000 ----- CPU = 1174.2447 (sec) ---------------- -TotEng = -3359.4125 KinEng = 639.6679 Temp = 294.7738 -PotEng = -3999.0804 E_bond = 5.1533 E_angle = 2.8249 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.4968 -E_coul = 14762.1431 E_long = -19508.6985 Press = 167.1605 -Volume = 10795.4944 -SHAKE stats (type/ave/delta) on step 441000 - 3 0.999997 8.82879e-06 - 4 109.47 0.000851426 ----------------- Step 441000 ----- CPU = 1176.8221 (sec) ---------------- -TotEng = -3360.9946 KinEng = 659.8642 Temp = 304.0807 -PotEng = -4020.8588 E_bond = 6.0992 E_angle = 3.3879 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.1537 -E_coul = 14731.3368 E_long = -19508.8365 Press = -394.0623 -Volume = 10670.9398 -SHAKE stats (type/ave/delta) on step 442000 - 3 0.999989 5.52057e-06 - 4 109.47 0.000655603 ----------------- Step 442000 ----- CPU = 1179.4388 (sec) ---------------- -TotEng = -3434.1852 KinEng = 574.3932 Temp = 264.6937 -PotEng = -4008.5783 E_bond = 2.6734 E_angle = 1.7864 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.5327 -E_coul = 14727.2447 E_long = -19506.8156 Press = 99.6604 -Volume = 10929.7644 -SHAKE stats (type/ave/delta) on step 443000 - 3 0.999973 1.07161e-05 - 4 109.47 0.00108951 ----------------- Step 443000 ----- CPU = 1182.0084 (sec) ---------------- -TotEng = -3368.1072 KinEng = 668.3591 Temp = 307.9954 -PotEng = -4036.4663 E_bond = 6.0838 E_angle = 2.5715 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.5207 -E_coul = 14692.1222 E_long = -19508.7645 Press = -175.2031 -Volume = 10687.0499 -SHAKE stats (type/ave/delta) on step 444000 - 3 1.00008 4.09538e-06 - 4 109.47 0.000366983 ----------------- Step 444000 ----- CPU = 1184.6179 (sec) ---------------- -TotEng = -3338.0767 KinEng = 678.4376 Temp = 312.6398 -PotEng = -4016.5143 E_bond = 1.1873 E_angle = 7.3208 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.7713 -E_coul = 14741.9635 E_long = -19508.7572 Press = 236.6935 -Volume = 10669.3919 -SHAKE stats (type/ave/delta) on step 445000 - 3 1.00007 6.04921e-06 - 4 109.47 0.000520803 ----------------- Step 445000 ----- CPU = 1187.1998 (sec) ---------------- -TotEng = -3394.8578 KinEng = 662.7321 Temp = 305.4023 -PotEng = -4057.5899 E_bond = 3.3680 E_angle = 3.5416 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 848.3641 -E_coul = 14595.2394 E_long = -19508.1030 Press = 2394.4325 -Volume = 10483.2852 -SHAKE stats (type/ave/delta) on step 446000 - 3 0.999964 6.17516e-06 - 4 109.47 0.000544415 ----------------- Step 446000 ----- CPU = 1189.7801 (sec) ---------------- -TotEng = -3312.3317 KinEng = 660.8393 Temp = 304.5301 -PotEng = -3973.1710 E_bond = 4.8378 E_angle = 2.9546 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.4027 -E_coul = 14761.8853 E_long = -19509.2514 Press = 597.8576 -Volume = 10713.6115 -SHAKE stats (type/ave/delta) on step 447000 - 3 0.999965 1.22112e-05 - 4 109.47 0.00104691 ----------------- Step 447000 ----- CPU = 1192.3935 (sec) ---------------- -TotEng = -3388.5035 KinEng = 640.6576 Temp = 295.2299 -PotEng = -4029.1611 E_bond = 3.1321 E_angle = 3.2907 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.4924 -E_coul = 14719.2733 E_long = -19507.3496 Press = 171.2672 -Volume = 10733.9369 -SHAKE stats (type/ave/delta) on step 448000 - 3 0.999953 3.80922e-06 - 4 109.47 0.0003722 ----------------- Step 448000 ----- CPU = 1195.1411 (sec) ---------------- -TotEng = -3304.5898 KinEng = 677.7807 Temp = 312.3371 -PotEng = -3982.3705 E_bond = 3.5768 E_angle = 4.1741 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 808.4712 -E_coul = 14711.0846 E_long = -19509.6772 Press = 1202.5032 -Volume = 10769.6499 -SHAKE stats (type/ave/delta) on step 449000 - 3 1.00002 5.68394e-06 - 4 109.47 0.000666657 ----------------- Step 449000 ----- CPU = 1197.7149 (sec) ---------------- -TotEng = -3351.6552 KinEng = 682.8836 Temp = 314.6886 -PotEng = -4034.5388 E_bond = 2.6298 E_angle = 4.0702 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.1448 -E_coul = 14707.0164 E_long = -19506.4000 Press = 42.1253 -Volume = 10790.5750 -SHAKE stats (type/ave/delta) on step 450000 - 3 0.999935 5.85216e-06 - 4 109.47 0.00051581 ----------------- Step 450000 ----- CPU = 1200.2714 (sec) ---------------- -TotEng = -3346.5761 KinEng = 635.1815 Temp = 292.7064 -PotEng = -3981.7576 E_bond = 1.5659 E_angle = 2.6394 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.8920 -E_coul = 14797.3445 E_long = -19509.1993 Press = -358.4368 -Volume = 10600.6248 -SHAKE stats (type/ave/delta) on step 451000 - 3 1.00008 8.06285e-06 - 4 109.47 0.000574584 ----------------- Step 451000 ----- CPU = 1202.9237 (sec) ---------------- -TotEng = -3371.7193 KinEng = 607.2258 Temp = 279.8237 -PotEng = -3978.9451 E_bond = 3.4787 E_angle = 1.6069 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.4071 -E_coul = 14842.7263 E_long = -19510.1641 Press = -1566.2612 -Volume = 11063.7919 -SHAKE stats (type/ave/delta) on step 452000 - 3 1.00001 7.45958e-06 - 4 109.47 0.000774978 ----------------- Step 452000 ----- CPU = 1205.4717 (sec) ---------------- -TotEng = -3373.3618 KinEng = 653.2521 Temp = 301.0337 -PotEng = -4026.6138 E_bond = 2.6001 E_angle = 1.9094 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.2191 -E_coul = 14699.1835 E_long = -19508.5259 Press = 721.4512 -Volume = 10738.3271 -SHAKE stats (type/ave/delta) on step 453000 - 3 0.999973 6.99775e-06 - 4 109.47 0.000629462 ----------------- Step 453000 ----- CPU = 1208.1160 (sec) ---------------- -TotEng = -3301.4791 KinEng = 654.2718 Temp = 301.5036 -PotEng = -3955.7509 E_bond = 3.1401 E_angle = 3.2467 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.0930 -E_coul = 14825.5877 E_long = -19506.8184 Press = -594.2126 -Volume = 10778.8821 -SHAKE stats (type/ave/delta) on step 454000 - 3 1.00014 1.67084e-05 - 4 109.47 0.00107924 ----------------- Step 454000 ----- CPU = 1210.7762 (sec) ---------------- -TotEng = -3408.5753 KinEng = 654.5625 Temp = 301.6376 -PotEng = -4063.1378 E_bond = 2.7562 E_angle = 5.3409 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 819.7150 -E_coul = 14617.7776 E_long = -19508.7275 Press = 1137.0277 -Volume = 10667.0502 -SHAKE stats (type/ave/delta) on step 455000 - 3 0.999936 4.26782e-06 - 4 109.47 0.000457221 ----------------- Step 455000 ----- CPU = 1213.3801 (sec) ---------------- -TotEng = -3293.0385 KinEng = 665.4206 Temp = 306.6412 -PotEng = -3958.4591 E_bond = 3.6129 E_angle = 3.6523 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 804.5341 -E_coul = 14739.1922 E_long = -19509.4507 Press = 1100.1776 -Volume = 10788.7151 -SHAKE stats (type/ave/delta) on step 456000 - 3 1.00001 4.98852e-06 - 4 109.47 0.00042391 ----------------- Step 456000 ----- CPU = 1215.9952 (sec) ---------------- -TotEng = -3316.1566 KinEng = 637.2344 Temp = 293.6524 -PotEng = -3953.3911 E_bond = 6.3166 E_angle = 4.3273 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.3160 -E_coul = 14816.7815 E_long = -19508.1324 Press = -70.4402 -Volume = 10889.4414 -SHAKE stats (type/ave/delta) on step 457000 - 3 0.999923 3.86599e-06 - 4 109.47 0.00049948 ----------------- Step 457000 ----- CPU = 1218.6229 (sec) ---------------- -TotEng = -3405.5259 KinEng = 645.3856 Temp = 297.4086 -PotEng = -4050.9114 E_bond = 1.7684 E_angle = 3.2976 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.5936 -E_coul = 14667.8083 E_long = -19508.3794 Press = -130.1648 -Volume = 10961.9958 -SHAKE stats (type/ave/delta) on step 458000 - 3 0.999902 6.61602e-06 - 4 109.47 0.000549134 ----------------- Step 458000 ----- CPU = 1221.2070 (sec) ---------------- -TotEng = -3375.8525 KinEng = 665.2325 Temp = 306.5545 -PotEng = -4041.0849 E_bond = 2.4819 E_angle = 3.1688 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.5439 -E_coul = 14662.5460 E_long = -19508.8255 Press = 866.9168 -Volume = 10810.3128 -SHAKE stats (type/ave/delta) on step 459000 - 3 0.999898 3.47344e-06 - 4 109.47 0.000380802 ----------------- Step 459000 ----- CPU = 1223.9114 (sec) ---------------- -TotEng = -3323.0937 KinEng = 653.7227 Temp = 301.2506 -PotEng = -3976.8164 E_bond = 1.4090 E_angle = 3.1784 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.0594 -E_coul = 14792.4809 E_long = -19509.9440 Press = -232.2291 -Volume = 10956.6762 -SHAKE stats (type/ave/delta) on step 460000 - 3 1.00007 5.15635e-06 - 4 109.47 0.000526014 ----------------- Step 460000 ----- CPU = 1226.6403 (sec) ---------------- -TotEng = -3441.1445 KinEng = 637.2440 Temp = 293.6568 -PotEng = -4078.3885 E_bond = 1.9041 E_angle = 2.5151 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.9642 -E_coul = 14727.6463 E_long = -19511.4183 Press = -1602.7216 -Volume = 10828.4637 -SHAKE stats (type/ave/delta) on step 461000 - 3 1.00005 4.30551e-06 - 4 109.47 0.000413101 ----------------- Step 461000 ----- CPU = 1229.2712 (sec) ---------------- -TotEng = -3377.6080 KinEng = 670.7022 Temp = 309.0751 -PotEng = -4048.3102 E_bond = 1.5519 E_angle = 1.9076 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.4763 -E_coul = 14708.1500 E_long = -19510.3960 Press = -231.2043 -Volume = 10796.0863 -SHAKE stats (type/ave/delta) on step 462000 - 3 0.999977 4.07785e-06 - 4 109.47 0.000356003 ----------------- Step 462000 ----- CPU = 1231.9225 (sec) ---------------- -TotEng = -3405.6619 KinEng = 636.0295 Temp = 293.0971 -PotEng = -4041.6914 E_bond = 3.4520 E_angle = 1.6076 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.8680 -E_coul = 14698.3965 E_long = -19510.0155 Press = -169.2663 -Volume = 10838.2577 -SHAKE stats (type/ave/delta) on step 463000 - 3 1.00001 5.05062e-06 - 4 109.47 0.000457461 ----------------- Step 463000 ----- CPU = 1234.6110 (sec) ---------------- -TotEng = -3345.1223 KinEng = 642.3461 Temp = 296.0080 -PotEng = -3987.4683 E_bond = 3.3908 E_angle = 1.6600 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.6612 -E_coul = 14761.7772 E_long = -19509.9575 Press = 399.8080 -Volume = 10885.3309 -SHAKE stats (type/ave/delta) on step 464000 - 3 1.00007 7.07098e-06 - 4 109.47 0.000527199 ----------------- Step 464000 ----- CPU = 1237.3605 (sec) ---------------- -TotEng = -3395.2427 KinEng = 655.3319 Temp = 301.9921 -PotEng = -4050.5745 E_bond = 3.1777 E_angle = 2.4573 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.0566 -E_coul = 14755.3218 E_long = -19509.5880 Press = -1439.6288 -Volume = 10750.3896 -SHAKE stats (type/ave/delta) on step 465000 - 3 0.99989 7.7299e-06 - 4 109.47 0.000551913 ----------------- Step 465000 ----- CPU = 1240.0942 (sec) ---------------- -TotEng = -3361.7230 KinEng = 637.4354 Temp = 293.7450 -PotEng = -3999.1584 E_bond = 2.1525 E_angle = 3.0461 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.4091 -E_coul = 14738.3947 E_long = -19509.1609 Press = 625.9782 -Volume = 10869.4590 -SHAKE stats (type/ave/delta) on step 466000 - 3 0.999859 8.85421e-06 - 4 109.47 0.000770175 ----------------- Step 466000 ----- CPU = 1242.8535 (sec) ---------------- -TotEng = -3343.1618 KinEng = 639.2639 Temp = 294.5876 -PotEng = -3982.4257 E_bond = 1.5617 E_angle = 3.2148 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.0329 -E_coul = 14797.9986 E_long = -19507.2337 Press = -349.7352 -Volume = 10828.7585 -SHAKE stats (type/ave/delta) on step 467000 - 3 1.00008 6.46263e-06 - 4 109.47 0.00043607 ----------------- Step 467000 ----- CPU = 1245.6493 (sec) ---------------- -TotEng = -3375.8638 KinEng = 652.6650 Temp = 300.7632 -PotEng = -4028.5288 E_bond = 0.3766 E_angle = 1.8910 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.9260 -E_coul = 14725.2516 E_long = -19506.9740 Press = -253.0559 -Volume = 10764.7019 -SHAKE stats (type/ave/delta) on step 468000 - 3 1 9.17525e-06 - 4 109.47 0.000845667 ----------------- Step 468000 ----- CPU = 1248.4256 (sec) ---------------- -TotEng = -3413.8814 KinEng = 629.6704 Temp = 290.1667 -PotEng = -4043.5518 E_bond = 1.4342 E_angle = 2.0823 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.1127 -E_coul = 14675.4006 E_long = -19508.5816 Press = 1026.1219 -Volume = 10450.3821 -SHAKE stats (type/ave/delta) on step 469000 - 3 1.00006 3.73449e-06 - 4 109.47 0.000378441 ----------------- Step 469000 ----- CPU = 1251.1095 (sec) ---------------- -TotEng = -3346.4561 KinEng = 640.2900 Temp = 295.0605 -PotEng = -3986.7461 E_bond = 4.3528 E_angle = 1.8256 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.7005 -E_coul = 14781.1597 E_long = -19506.7846 Press = -612.8162 -Volume = 11040.0613 -SHAKE stats (type/ave/delta) on step 470000 - 3 0.999989 4.26893e-06 - 4 109.47 0.000414748 ----------------- Step 470000 ----- CPU = 1253.8316 (sec) ---------------- -TotEng = -3378.4802 KinEng = 653.2857 Temp = 301.0492 -PotEng = -4031.7659 E_bond = 3.8725 E_angle = 1.5066 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 823.5041 -E_coul = 14650.3097 E_long = -19510.9588 Press = 897.3254 -Volume = 10957.0386 -SHAKE stats (type/ave/delta) on step 471000 - 3 0.999911 6.9755e-06 - 4 109.47 0.000591737 ----------------- Step 471000 ----- CPU = 1256.4898 (sec) ---------------- -TotEng = -3402.7807 KinEng = 653.3571 Temp = 301.0821 -PotEng = -4056.1379 E_bond = 1.4107 E_angle = 0.8075 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 808.4075 -E_coul = 14642.0341 E_long = -19508.7977 Press = 658.1447 -Volume = 10855.1806 -SHAKE stats (type/ave/delta) on step 472000 - 3 1.00001 5.81707e-06 - 4 109.47 0.000669359 ----------------- Step 472000 ----- CPU = 1259.1207 (sec) ---------------- -TotEng = -3319.7128 KinEng = 677.2642 Temp = 312.0990 -PotEng = -3996.9770 E_bond = 1.0323 E_angle = 2.0982 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.7345 -E_coul = 14740.8888 E_long = -19505.7308 Press = 698.8644 -Volume = 10618.8627 -SHAKE stats (type/ave/delta) on step 473000 - 3 1.00005 5.18578e-06 - 4 109.47 0.000453936 ----------------- Step 473000 ----- CPU = 1261.7641 (sec) ---------------- -TotEng = -3358.7790 KinEng = 642.0126 Temp = 295.8543 -PotEng = -4000.7916 E_bond = 1.4373 E_angle = 3.4966 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.2975 -E_coul = 14735.2823 E_long = -19508.3053 Press = 534.1771 -Volume = 10799.8891 -SHAKE stats (type/ave/delta) on step 474000 - 3 1.00003 9.56361e-06 - 4 109.47 0.00125346 ----------------- Step 474000 ----- CPU = 1264.4318 (sec) ---------------- -TotEng = -3363.8778 KinEng = 671.8790 Temp = 309.6174 -PotEng = -4035.7567 E_bond = 1.5562 E_angle = 2.5741 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.3196 -E_coul = 14705.5824 E_long = -19508.7890 Press = -144.3206 -Volume = 10836.9786 -SHAKE stats (type/ave/delta) on step 475000 - 3 0.999985 4.23518e-06 - 4 109.47 0.000368506 ----------------- Step 475000 ----- CPU = 1267.0352 (sec) ---------------- -TotEng = -3345.0395 KinEng = 651.2919 Temp = 300.1304 -PotEng = -3996.3314 E_bond = 2.4562 E_angle = 4.0054 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.9947 -E_coul = 14735.4128 E_long = -19508.2005 Press = 950.5637 -Volume = 10623.8600 -SHAKE stats (type/ave/delta) on step 476000 - 3 1.00002 4.04419e-06 - 4 109.47 0.000335699 ----------------- Step 476000 ----- CPU = 1269.6706 (sec) ---------------- -TotEng = -3373.4541 KinEng = 645.9834 Temp = 297.6841 -PotEng = -4019.4376 E_bond = 3.1156 E_angle = 2.5901 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.8696 -E_coul = 14789.0299 E_long = -19509.0428 Press = -1741.7621 -Volume = 10898.3640 -SHAKE stats (type/ave/delta) on step 477000 - 3 1.00001 8.66836e-06 - 4 109.47 0.000693413 ----------------- Step 477000 ----- CPU = 1272.2988 (sec) ---------------- -TotEng = -3343.3770 KinEng = 648.2510 Temp = 298.7291 -PotEng = -3991.6280 E_bond = 1.8311 E_angle = 1.8599 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.7114 -E_coul = 14726.2757 E_long = -19509.3062 Press = 937.7238 -Volume = 10900.2369 -SHAKE stats (type/ave/delta) on step 478000 - 3 1.00001 4.67618e-06 - 4 109.47 0.000402284 ----------------- Step 478000 ----- CPU = 1274.8823 (sec) ---------------- -TotEng = -3334.7658 KinEng = 671.7268 Temp = 309.5473 -PotEng = -4006.4926 E_bond = 2.5605 E_angle = 1.7679 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.8371 -E_coul = 14736.6015 E_long = -19506.2595 Press = -44.3750 -Volume = 10966.9545 -SHAKE stats (type/ave/delta) on step 479000 - 3 1.00013 3.75561e-06 - 4 109.47 0.000441039 ----------------- Step 479000 ----- CPU = 1277.4761 (sec) ---------------- -TotEng = -3392.2118 KinEng = 623.8695 Temp = 287.4935 -PotEng = -4016.0814 E_bond = 0.9297 E_angle = 1.7741 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.9941 -E_coul = 14692.4034 E_long = -19509.1827 Press = 540.4259 -Volume = 10946.0355 -SHAKE stats (type/ave/delta) on step 480000 - 3 1.00007 5.52814e-06 - 4 109.47 0.000755403 ----------------- Step 480000 ----- CPU = 1280.1032 (sec) ---------------- -TotEng = -3414.9482 KinEng = 647.7608 Temp = 298.5032 -PotEng = -4062.7090 E_bond = 2.3673 E_angle = 1.5515 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 833.2564 -E_coul = 14607.4948 E_long = -19507.3791 Press = 1255.8861 -Volume = 10820.9128 -SHAKE stats (type/ave/delta) on step 481000 - 3 0.999867 5.46806e-06 - 4 109.47 0.000422976 ----------------- Step 481000 ----- CPU = 1282.7563 (sec) ---------------- -TotEng = -3375.6133 KinEng = 687.3551 Temp = 316.7492 -PotEng = -4062.9684 E_bond = 2.1354 E_angle = 1.1559 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 814.7229 -E_coul = 14629.4075 E_long = -19510.3901 Press = 889.4200 -Volume = 10664.4427 -SHAKE stats (type/ave/delta) on step 482000 - 3 0.999982 5.21906e-06 - 4 109.47 0.000508526 ----------------- Step 482000 ----- CPU = 1285.6318 (sec) ---------------- -TotEng = -3374.8312 KinEng = 637.8635 Temp = 293.9423 -PotEng = -4012.6947 E_bond = 3.4564 E_angle = 1.6432 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.7373 -E_coul = 14759.1519 E_long = -19508.6835 Press = -179.2096 -Volume = 10823.3301 -SHAKE stats (type/ave/delta) on step 483000 - 3 0.999923 5.98223e-06 - 4 109.47 0.000502979 ----------------- Step 483000 ----- CPU = 1288.3279 (sec) ---------------- -TotEng = -3380.3941 KinEng = 621.7193 Temp = 286.5027 -PotEng = -4002.1134 E_bond = 1.9057 E_angle = 3.2504 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.1763 -E_coul = 14728.7493 E_long = -19507.1952 Press = 372.0558 -Volume = 10759.0054 -SHAKE stats (type/ave/delta) on step 484000 - 3 1.00007 3.58513e-06 - 4 109.47 0.000345505 ----------------- Step 484000 ----- CPU = 1291.0003 (sec) ---------------- -TotEng = -3295.2411 KinEng = 662.0469 Temp = 305.0865 -PotEng = -3957.2880 E_bond = 1.2205 E_angle = 4.9766 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.3684 -E_coul = 14791.9767 E_long = -19506.8302 Press = 826.9538 -Volume = 10740.3922 -SHAKE stats (type/ave/delta) on step 485000 - 3 0.999962 3.93799e-06 - 4 109.47 0.000487322 ----------------- Step 485000 ----- CPU = 1293.6302 (sec) ---------------- -TotEng = -3311.1239 KinEng = 644.6355 Temp = 297.0630 -PotEng = -3955.7595 E_bond = 2.1816 E_angle = 1.8650 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.1050 -E_coul = 14798.0323 E_long = -19506.9433 Press = 583.2343 -Volume = 10762.3942 -SHAKE stats (type/ave/delta) on step 486000 - 3 1.00014 7.45253e-06 - 4 109.47 0.00072937 ----------------- Step 486000 ----- CPU = 1296.2150 (sec) ---------------- -TotEng = -3367.0381 KinEng = 647.7141 Temp = 298.4817 -PotEng = -4014.7522 E_bond = 1.6801 E_angle = 1.2327 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.4425 -E_coul = 14739.6642 E_long = -19510.7717 Press = 69.4931 -Volume = 10727.2254 -SHAKE stats (type/ave/delta) on step 487000 - 3 1.00006 6.46858e-06 - 4 109.47 0.000494385 ----------------- Step 487000 ----- CPU = 1298.8490 (sec) ---------------- -TotEng = -3388.2873 KinEng = 654.7893 Temp = 301.7421 -PotEng = -4043.0766 E_bond = 2.3919 E_angle = 4.2372 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.1671 -E_coul = 14704.7256 E_long = -19507.5984 Press = 196.6235 -Volume = 10697.8102 -SHAKE stats (type/ave/delta) on step 488000 - 3 1.00006 5.43162e-06 - 4 109.47 0.00038311 ----------------- Step 488000 ----- CPU = 1301.4873 (sec) ---------------- -TotEng = -3359.8061 KinEng = 659.6721 Temp = 303.9922 -PotEng = -4019.4782 E_bond = 3.1919 E_angle = 2.4161 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.0547 -E_coul = 14752.7890 E_long = -19506.9298 Press = -1324.3408 -Volume = 11219.4587 -SHAKE stats (type/ave/delta) on step 489000 - 3 1.00008 9.20158e-06 - 4 109.47 0.000879242 ----------------- Step 489000 ----- CPU = 1304.1340 (sec) ---------------- -TotEng = -3381.0865 KinEng = 632.4413 Temp = 291.4436 -PotEng = -4013.5278 E_bond = 2.2370 E_angle = 4.1291 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 813.7543 -E_coul = 14675.3019 E_long = -19508.9503 Press = 1509.8333 -Volume = 10725.6752 -SHAKE stats (type/ave/delta) on step 490000 - 3 1.00005 5.10425e-06 - 4 109.47 0.000437634 ----------------- Step 490000 ----- CPU = 1306.8573 (sec) ---------------- -TotEng = -3370.3938 KinEng = 643.4971 Temp = 296.5384 -PotEng = -4013.8909 E_bond = 2.3699 E_angle = 2.9338 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.6265 -E_coul = 14710.2682 E_long = -19508.0892 Press = 482.5451 -Volume = 10702.8257 -SHAKE stats (type/ave/delta) on step 491000 - 3 0.99997 4.30135e-06 - 4 109.47 0.00037697 ----------------- Step 491000 ----- CPU = 1309.5016 (sec) ---------------- -TotEng = -3372.0519 KinEng = 677.0602 Temp = 312.0050 -PotEng = -4049.1121 E_bond = 1.5503 E_angle = 3.4376 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 806.9129 -E_coul = 14647.9931 E_long = -19509.0061 Press = 1069.5367 -Volume = 10793.8765 -SHAKE stats (type/ave/delta) on step 492000 - 3 1.00011 5.57952e-06 - 4 109.47 0.000608385 ----------------- Step 492000 ----- CPU = 1312.2672 (sec) ---------------- -TotEng = -3365.8665 KinEng = 661.9837 Temp = 305.0574 -PotEng = -4027.8502 E_bond = 1.7709 E_angle = 2.1074 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.0700 -E_coul = 14716.2718 E_long = -19510.0702 Press = 181.7627 -Volume = 10887.7964 -SHAKE stats (type/ave/delta) on step 493000 - 3 1.00007 4.61082e-06 - 4 109.47 0.000415076 ----------------- Step 493000 ----- CPU = 1315.1978 (sec) ---------------- -TotEng = -3356.6379 KinEng = 655.3085 Temp = 301.9813 -PotEng = -4011.9464 E_bond = 1.7004 E_angle = 3.5120 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.5807 -E_coul = 14742.0308 E_long = -19508.7703 Press = 24.8731 -Volume = 10554.9920 -SHAKE stats (type/ave/delta) on step 494000 - 3 0.999963 4.90845e-06 - 4 109.47 0.000538861 ----------------- Step 494000 ----- CPU = 1317.9261 (sec) ---------------- -TotEng = -3296.2267 KinEng = 676.5411 Temp = 311.7658 -PotEng = -3972.7678 E_bond = 3.9098 E_angle = 4.2806 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.2417 -E_coul = 14755.9160 E_long = -19507.1159 Press = 389.6731 -Volume = 11061.0903 -SHAKE stats (type/ave/delta) on step 495000 - 3 0.999997 7.30312e-06 - 4 109.47 0.000779665 ----------------- Step 495000 ----- CPU = 1320.5873 (sec) ---------------- -TotEng = -3315.5962 KinEng = 681.4130 Temp = 314.0109 -PotEng = -3997.0092 E_bond = 2.6008 E_angle = 3.5767 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.0021 -E_coul = 14736.0284 E_long = -19508.2172 Press = 227.8413 -Volume = 10745.4395 -SHAKE stats (type/ave/delta) on step 496000 - 3 0.999985 8.30712e-06 - 4 109.47 0.00103333 ----------------- Step 496000 ----- CPU = 1323.2803 (sec) ---------------- -TotEng = -3364.4190 KinEng = 613.7506 Temp = 282.8305 -PotEng = -3978.1695 E_bond = 2.2102 E_angle = 3.9427 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.1605 -E_coul = 14756.2192 E_long = -19508.7022 Press = 708.3676 -Volume = 10914.2568 -SHAKE stats (type/ave/delta) on step 497000 - 3 0.999968 9.24329e-06 - 4 109.47 0.000642667 ----------------- Step 497000 ----- CPU = 1325.9359 (sec) ---------------- -TotEng = -3386.9680 KinEng = 665.2350 Temp = 306.5557 -PotEng = -4052.2030 E_bond = 4.6416 E_angle = 2.8739 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.8871 -E_coul = 14704.7967 E_long = -19507.4023 Press = -586.9761 -Volume = 10739.9465 -SHAKE stats (type/ave/delta) on step 498000 - 3 0.999904 4.29072e-06 - 4 109.47 0.00040301 ----------------- Step 498000 ----- CPU = 1328.6273 (sec) ---------------- -TotEng = -3423.3438 KinEng = 642.8458 Temp = 296.2382 -PotEng = -4066.1896 E_bond = 2.4942 E_angle = 3.3720 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.7712 -E_coul = 14640.0844 E_long = -19509.9114 Press = 673.5165 -Volume = 10739.5149 -SHAKE stats (type/ave/delta) on step 499000 - 3 0.999967 4.22152e-06 - 4 109.47 0.00037146 ----------------- Step 499000 ----- CPU = 1331.3241 (sec) ---------------- -TotEng = -3354.0124 KinEng = 686.7781 Temp = 316.4833 -PotEng = -4040.7905 E_bond = 2.5613 E_angle = 1.6782 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.7890 -E_coul = 14684.7244 E_long = -19507.5434 Press = 282.6207 -Volume = 10950.2103 -SHAKE stats (type/ave/delta) on step 500000 - 3 1.00001 5.86271e-06 - 4 109.47 0.000449757 ----------------- Step 500000 ----- CPU = 1333.9975 (sec) ---------------- -TotEng = -3352.3431 KinEng = 641.7304 Temp = 295.7243 -PotEng = -3994.0736 E_bond = 3.3371 E_angle = 3.3992 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.9602 -E_coul = 14759.8313 E_long = -19506.6014 Press = -330.4834 -Volume = 10796.7099 -Loop time of 1334 on 8 procs for 500000 steps with 1089 atoms +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 4 4 4 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair lj/cut/coul/long, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (2) pair lj/cut/coul/long/soft, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) neighbor class addition, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +SHAKE stats (type/ave/delta/count) on step 0 + 3 1.00005 3.69605e-06 1080 + 4 109.470 0.000377611 360 +Per MPI rank memory allocation (min/avg/max) = 17.77 | 17.78 | 17.78 Mbytes +Step CPU TotEng KinEng PotEng E_vdwl E_coul E_long Temp Press Volume Density + 0 0 -3423.5377 625.7323 -4049.27 813.19759 17489.337 -22359.387 288.35195 636.94131 10934.774 0.99883975 + 1000 3.513911 -3380.4754 643.31924 -4023.7947 771.94176 17558.304 -22359.441 296.45642 116.12487 10795.602 1.0117163 + 2000 7.1830449 -3391.0156 633.79814 -4024.8137 790.08928 17531.489 -22354.003 292.06888 379.70895 10747.523 1.0162423 + 3000 10.859024 -3360.4043 654.00792 -4014.4122 790.85986 17548.977 -22362.369 301.38201 1157.8404 10733.857 1.0175361 + 4000 14.494476 -3400.3099 622.22551 -4022.5355 735.17593 17594.379 -22360.472 286.73594 -776.94982 10908.105 1.0012818 + 5000 18.096031 -3290.679 682.52962 -3973.2086 809.7947 17567.425 -22357.776 314.52547 1318.7063 11058.32 0.98768047 + 6000 21.937115 -3371.4598 623.80919 -3995.269 768.25638 17594.496 -22361.787 287.46574 103.36628 10971.656 0.99548207 + 7000 25.636374 -3359.9788 633.6922 -3993.671 772.04452 17583.724 -22356.302 292.02006 355.97842 10781.895 1.0130025 + 8000 29.01047 -3350.9355 631.25037 -3982.1859 683.21758 17687.404 -22358.949 290.8948 -1618.1877 11204.809 0.97476779 + 9000 32.605721 -3331.2884 672.76521 -4004.0536 765.80635 17580.613 -22359.623 310.02581 -46.284718 10895.431 1.0024465 +SHAKE stats (type/ave/delta/count) on step 10000 + 3 1.00004 6.39550e-06 1080 + 4 109.470 0.000460642 360 + 10000 36.227188 -3344.3585 639.56673 -3983.9252 752.35437 17615.501 -22355.951 294.72718 363.40365 10805.244 1.0108136 + 11000 39.833277 -3324.378 632.82665 -3957.2046 723.81479 17670.002 -22355.526 291.62119 -56.669391 10734.154 1.0175079 + 12000 43.563104 -3280.6502 653.92815 -3934.5784 685.5019 17732.891 -22358.636 301.34525 -1081.0791 11006.766 0.99230661 + 13000 47.327767 -3397.6344 652.42056 -4050.055 751.26838 17558.782 -22362.376 300.65052 -779.10042 11027.814 0.99041269 + 14000 51.01789 -3376.9473 674.64057 -4051.5879 759.59137 17543.484 -22358.415 310.89001 -346.61244 10863.764 1.0053685 + 15000 54.163031 -3369.2134 665.75741 -4034.9708 715.43943 17603.897 -22361.833 306.79645 -822.85459 10755.972 1.015444 + 16000 57.785802 -3336.9153 644.77198 -3981.6873 739.73825 17631.459 -22358.195 297.12588 -362.30083 10822.849 1.0091693 + 17000 61.463274 -3378.8408 655.67431 -4034.5151 752.38237 17567.302 -22357.991 302.14992 271.20881 10718.988 1.0189475 + 18000 65.234741 -3354.704 641.72419 -3996.4282 740.87965 17616.163 -22357.763 295.72138 -137.98312 10627.262 1.0277424 + 19000 69.000553 -3363.2439 633.7172 -3996.9611 746.50828 17609.103 -22359.988 292.03158 223.5212 10663.068 1.0242912 +SHAKE stats (type/ave/delta/count) on step 20000 + 3 1.00004 4.70591e-06 1080 + 4 109.470 0.000441922 360 + 20000 72.735197 -3332.9381 644.0566 -3976.9947 813.72664 17562.179 -22357.818 296.79621 1308.9212 10789.602 1.012279 + 21000 75.211063 -3395.1739 634.44855 -4029.6224 740.48992 17585.539 -22359.474 292.3686 -277.68037 10706.013 1.0201825 + 22000 78.82624 -3359.9835 664.04937 -4024.0328 713.77738 17618.933 -22360.917 306.00934 -1005.9887 11101.649 0.9838256 + 23000 82.378628 -3396.8416 637.07877 -4033.9203 838.95867 17484.621 -22362.218 293.58066 1593.6096 10684.715 1.022216 + 24000 85.483053 -3390.9258 648.59928 -4039.5251 740.54948 17575.771 -22360.293 298.88959 -211.65881 10715.306 1.0192977 + 25000 88.926354 -3357.9154 647.17004 -4005.0855 704.73289 17647.198 -22359.829 298.23096 -1169.2497 10960.343 0.99650961 + 26000 91.904876 -3312.6334 644.45987 -3957.0932 773.75889 17621.073 -22358.003 296.98205 1166.2944 10838.08 1.0077511 + 27000 95.383756 -3388.3535 644.92743 -4033.2809 728.45088 17592.051 -22359.314 297.19751 -589.67538 10845.014 1.0071068 + 28000 98.352068 -3358.3554 654.89997 -4013.2554 685.08003 17656.416 -22360.29 301.79309 -2176.3611 11289.884 0.9674224 + 29000 101.43154 -3348.0265 658.46903 -4006.4955 746.53256 17599.266 -22355.911 303.43779 -224.97284 10957.914 0.9967305 +SHAKE stats (type/ave/delta/count) on step 30000 + 3 0.999971 4.28691e-06 1080 + 4 109.470 0.000371223 360 + 30000 104.97145 -3401.315 642.28559 -4043.6006 786.6414 17522.835 -22356.677 295.98009 562.78359 10698.462 1.0209025 + 31000 107.22622 -3343.1835 661.06529 -4004.2488 734.98324 17614.89 -22358.962 304.63421 -350.60632 10901.502 1.0018882 + 32000 110.48585 -3440.4303 600.15158 -4040.5819 796.73107 17518.01 -22359.944 276.56376 511.42724 10716.5 1.0191842 + 33000 114.30937 -3308.4292 684.67886 -3993.1081 750.11673 17612.452 -22359.702 315.51589 -99.288365 10828.357 1.0086559 + 34000 117.75535 -3371.2719 655.12926 -4026.4012 783.63624 17547.176 -22360.932 301.89875 462.39948 10868.759 1.0049065 + 35000 121.16275 -3365.9978 649.19482 -4015.1927 743.62098 17597.168 -22361.048 299.16402 -352.2691 10831.046 1.0084055 + 36000 124.93388 -3380.6624 658.22415 -4038.8865 744.71058 17566.311 -22356.411 303.32495 119.583 10576.71 1.0326545 + 37000 128.64397 -3440.0712 638.08256 -4078.1538 743.37899 17535.513 -22361.364 294.04324 -403.09089 10651.884 1.0253667 + 38000 132.32467 -3379.2592 636.36912 -4015.6283 725.2995 17610.729 -22354.745 293.25364 -528.43868 10781.452 1.0130442 + 39000 135.96877 -3402.1641 676.7599 -4078.924 738.58163 17537.824 -22360.932 311.86665 -954.84362 10856.211 1.0060681 +SHAKE stats (type/ave/delta/count) on step 40000 + 3 1.00006 7.84947e-06 1080 + 4 109.470 0.000837043 360 + 40000 139.67124 -3351.8933 707.86414 -4059.7574 780.19019 17517.079 -22360.488 326.20021 214.03398 10841.122 1.0074683 + 41000 143.28594 -3402.6805 620.59684 -4023.2773 767.79814 17567.274 -22361.998 285.98541 221.76138 10823.761 1.0090842 + 42000 146.98436 -3413.7836 657.13077 -4070.9144 784.76318 17498.377 -22359.692 302.82109 -453.17582 11134.311 0.98093963 + 43000 150.6273 -3372.537 637.70404 -4010.2411 765.26891 17581.152 -22362.724 293.8688 586.74747 10685.187 1.0221709 + 44000 154.28171 -3331.6745 635.10987 -3966.7844 806.76575 17575.712 -22355.871 292.67335 902.61614 10956.19 0.99688728 + 45000 158.01377 -3331.8359 669.60467 -4001.4406 763.58056 17589.333 -22358.147 308.56936 607.89246 10672.207 1.0234141 + 46000 161.72476 -3317.8544 713.11383 -4030.9683 812.44454 17509.598 -22356.898 328.61938 1414.7568 10702.83 1.0204859 + 47000 165.41204 -3414.1603 623.37246 -4037.5328 813.00565 17498.813 -22355.858 287.26448 974.76606 10717.91 1.0190501 + 48000 169.0858 -3407.2416 682.3658 -4089.6074 807.18325 17460.041 -22361.442 314.44998 596.87058 10670.677 1.0235608 + 49000 172.77544 -3362.3982 642.86936 -4005.2676 764.34346 17584.787 -22358.174 296.24911 347.10615 10727.624 1.0181273 +SHAKE stats (type/ave/delta/count) on step 50000 + 3 1.00014 6.84789e-06 1080 + 4 109.470 0.000483123 360 + 50000 176.41083 -3367.4298 656.0874 -4023.5172 737.38691 17594.366 -22361.295 302.34028 -374.61728 10884.878 1.0034184 + 51000 180.00507 -3344.4923 637.9931 -3982.4854 808.13149 17566.717 -22360.848 294.00201 1896.2055 10505.695 1.0396349 + 52000 183.16692 -3326.2978 680.22788 -4006.5257 748.74465 17604.143 -22362.644 313.46478 145.28759 10870.521 1.0047436 + 53000 186.35401 -3331.9884 643.5325 -3975.5209 730.52303 17645.799 -22355.892 296.55469 -220.30489 10891.431 1.0028147 + 54000 190.04555 -3385.3778 635.26714 -4020.645 734.94744 17601.076 -22359.376 292.74583 -453.44188 10777.924 1.0133757 + 55000 193.80602 -3339.5721 664.77537 -4004.3474 771.19812 17578.183 -22360.229 306.3439 105.99179 11084.441 0.98535298 + 56000 197.47558 -3413.3784 627.15278 -4040.5311 780.36049 17535.636 -22361.931 289.00654 697.91297 10482.124 1.0419727 + 57000 201.21843 -3381.4594 643.65142 -4025.1108 728.12934 17600.368 -22358.753 296.6095 -995.71306 11004.622 0.99249993 + 58000 204.96595 -3345.076 638.68946 -3983.7655 709.29298 17654.711 -22354.514 294.32291 -936.65639 10784.1 1.0127954 + 59000 208.68756 -3364.4649 689.3924 -4053.8573 819.78552 17478.408 -22359.451 317.688 681.03399 10913.208 1.0008136 +SHAKE stats (type/ave/delta/count) on step 60000 + 3 0.999866 6.46805e-06 1080 + 4 109.470 0.000585646 360 + 60000 212.49318 -3336.5516 664.44852 -4001.0001 743.09095 17607.274 -22358.026 306.19328 -201.61993 10938.474 0.99850186 + 61000 215.88064 -3321.8519 682.85617 -4004.708 802.51815 17547.426 -22360.165 314.67595 598.17543 10973.358 0.9953277 + 62000 218.15403 -3422.3749 642.62083 -4064.9958 833.76503 17456.953 -22361.532 296.13458 1099.8961 10967.448 0.99586403 + 63000 221.24318 -3426.4034 636.49469 -4062.898 806.40542 17487.614 -22361.227 293.31151 505.8818 10755.778 1.0154623 + 64000 224.09302 -3374.9128 637.76276 -4012.6756 770.00016 17571.239 -22358.349 293.89587 260.21945 10867.622 1.0050117 + 65000 227.45794 -3441.3973 618.77782 -4060.1751 818.84543 17474.606 -22359.095 285.14716 783.57999 10846.997 1.0069226 + 66000 230.94888 -3394.4598 649.48925 -4043.9491 778.42557 17532.39 -22361.434 299.2997 217.14927 10793.497 1.0119137 + 67000 234.24732 -3430.2712 608.76475 -4039.0359 740.7032 17575.919 -22359.822 280.53291 -112.28897 10738.311 1.0171141 + 68000 237.41724 -3394.4074 667.26871 -4061.6762 791.61161 17502.957 -22361.055 307.49289 521.74472 10773.464 1.0137952 + 69000 240.99264 -3325.6757 688.5136 -4014.1893 787.58524 17555.236 -22361.281 317.28303 992.64328 10775.275 1.0136249 +SHAKE stats (type/ave/delta/count) on step 70000 + 3 0.999982 3.84824e-06 1080 + 4 109.470 0.000471015 360 + 70000 243.30309 -3396.0524 640.69247 -4036.7448 693.79324 17619.733 -22357.399 295.24594 -1599.5577 10827.347 1.00875 + 71000 246.86564 -3364.3037 651.18172 -4015.4854 751.86019 17588.863 -22362.142 300.07963 -114.14495 10808.902 1.0104714 + 72000 250.34877 -3401.3888 622.34495 -4023.7338 801.82435 17526.929 -22356.514 286.79098 1092.9852 10647.126 1.0258249 + 73000 253.99474 -3430.9218 609.61643 -4040.5383 731.62804 17585.583 -22361.991 280.92538 -870.97816 10775.238 1.0136284 + 74000 257.68311 -3398.5339 654.52194 -4053.0559 740.32513 17556.364 -22357.782 301.61889 -455.5273 10705.69 1.0202133 + 75000 261.38652 -3407.1078 650.37437 -4057.4822 780.3484 17516.411 -22361.148 299.70759 221.41886 10647.956 1.0257449 + 76000 265.05474 -3381.2844 643.19396 -4024.4783 796.02104 17531.208 -22357.588 296.39869 832.57929 10830.307 1.0084744 + 77000 268.71551 -3286.1479 660.55705 -3946.705 694.71191 17712.027 -22357.551 304.4 -1222.3213 10954.268 0.99706219 + 78000 272.36174 -3355.1531 636.41192 -3991.5651 708.50649 17656.727 -22361.912 293.27337 -584.90822 10872.562 1.004555 + 79000 275.86347 -3388.6267 650.41057 -4039.0373 775.94361 17538.449 -22361.289 299.72427 549.89376 10774.445 1.013703 +SHAKE stats (type/ave/delta/count) on step 80000 + 3 1.00002 5.60589e-06 1080 + 4 109.470 0.000592192 360 + 80000 279.52123 -3422.2649 616.93765 -4039.2025 781.28201 17536.122 -22361.127 284.29917 336.47884 10736.155 1.0173183 + 81000 283.11491 -3400.307 619.03788 -4019.3449 737.17334 17595.143 -22357.309 285.26701 -263.88273 10743.243 1.0166471 + 82000 286.69493 -3323.6229 667.99623 -3991.6191 754.26736 17605.218 -22358.72 307.82815 -321.40103 10880.751 1.003799 + 83000 289.6878 -3323.605 703.41937 -4027.0244 760.12233 17564.686 -22359.644 324.15195 150.68159 10865.087 1.0052462 + 84000 293.30322 -3417.5617 640.00361 -4057.5653 759.8858 17541.348 -22365.127 294.9285 79.120723 10618.449 1.0285953 + 85000 296.94345 -3360.4289 628.9375 -3989.3664 796.26435 17563.244 -22354.381 289.82898 944.94316 10800.044 1.0113002 + 86000 300.5752 -3367.4613 671.83101 -4039.2923 779.81364 17535.877 -22361.284 309.5953 254.68028 10919.074 1.0002759 + 87000 304.27027 -3408.0203 647.09173 -4055.1121 842.90834 17457.063 -22360.361 298.19487 1580.9023 10691.651 1.0215529 + 88000 307.92915 -3376.3502 673.03868 -4049.3889 732.17402 17572.397 -22359.518 310.15182 -589.68606 10752.14 1.0158058 + 89000 311.02998 -3334.1344 662.54367 -3996.6781 743.92719 17611.966 -22358.399 305.31548 -203.99951 10912.693 1.0008608 +SHAKE stats (type/ave/delta/count) on step 90000 + 3 0.999901 4.22710e-06 1080 + 4 109.470 0.000374063 360 + 90000 314.65718 -3353.4081 658.15588 -4011.564 718.01254 17620.338 -22356.343 303.29349 -468.05597 10733.473 1.0175725 + 91000 318.29069 -3409.9543 627.81896 -4037.7733 793.73281 17519.644 -22356.619 289.31353 552.53026 10635.799 1.0269174 + 92000 321.98071 -3377.1141 657.05526 -4034.1694 746.01668 17571.942 -22362.024 302.7863 -100.46081 10700.504 1.0207077 + 93000 325.6721 -3410.7953 648.14696 -4058.9423 763.76206 17532.157 -22361.647 298.68114 -247.4784 10713.151 1.0195027 + 94000 329.38122 -3369.4942 655.21844 -4024.7126 749.64939 17580.377 -22360.991 301.93985 -276.36799 10785.149 1.0126969 + 95000 333.114 -3409.9569 644.97498 -4054.9319 790.14836 17506.429 -22358.686 297.21942 821.5643 10594.145 1.030955 + 96000 336.69886 -3371.3016 640.89587 -4012.1974 742.69399 17598.015 -22359.228 295.33967 -756.521 11084.344 0.98536162 + 97000 340.33091 -3346.5056 630.43688 -3976.9425 767.18579 17604.94 -22358.104 290.51993 1340.9115 10537.854 1.0364622 + 98000 344.16221 -3352.855 670.50944 -4023.3645 754.5477 17575.615 -22359.411 308.98629 -302.177 10968.263 0.99579 + 99000 346.72209 -3369.4544 654.39454 -4023.8489 774.45015 17555.798 -22359.947 301.56017 179.45099 10881.726 1.003709 +SHAKE stats (type/ave/delta/count) on step 100000 + 3 0.999986 7.65366e-06 1080 + 4 109.470 0.000679662 360 + 100000 349.50258 -3311.2806 665.68425 -3976.9649 792.11288 17584.359 -22359.779 306.76274 768.07595 10894.593 1.0025236 + 101000 352.14544 -3390.4701 648.27578 -4038.7459 753.41744 17562.307 -22359.885 298.74051 -257.58495 10785.302 1.0126825 + 102000 355.73894 -3395.3926 655.45287 -4050.8455 753.39371 17551.206 -22359.753 302.04788 11.177528 10722.836 1.018582 + 103000 359.16616 -3373.6483 673.15733 -4046.8056 795.39801 17513.569 -22361.406 310.2065 606.53181 10901.094 1.0019258 + 104000 362.13864 -3372.293 648.59582 -4020.8888 755.49657 17575.508 -22360.643 298.88799 -90.216462 10741.391 1.0168224 + 105000 364.94742 -3439.3907 643.87731 -4083.2681 759.31424 17512.294 -22362.757 296.71359 -366.53034 10773.232 1.0138171 + 106000 368.6508 -3387.6699 626.77368 -4014.4436 762.37962 17575.132 -22360.004 288.83184 -113.63098 10980.124 0.99471432 + 107000 372.28554 -3385.8248 640.58967 -4026.4144 755.71533 17570.538 -22361.569 295.19857 464.81438 10591.36 1.0312261 + 108000 375.98687 -3354.9545 661.9069 -4016.8614 736.19853 17591.947 -22355.329 305.02205 -461.8468 10744.934 1.0164871 + 109000 379.65799 -3367.3601 640.05582 -4007.4159 764.60099 17576.238 -22357.475 294.95256 109.43287 10881.232 1.0037546 +SHAKE stats (type/ave/delta/count) on step 110000 + 3 0.999928 5.41452e-06 1080 + 4 109.470 0.000677124 360 + 110000 383.35262 -3429.1589 641.87005 -4071.029 750.57934 17530.619 -22361.185 295.7886 -595.1052 10831.944 1.008322 + 111000 387.05336 -3395.2654 654.76869 -4050.0341 802.31706 17499.421 -22358.656 301.73259 513.15802 10799.262 1.0113734 + 112000 390.49065 -3377.1657 651.21608 -4028.3818 759.90786 17563.865 -22360.262 300.09547 -321.09745 10907.445 1.0013423 + 113000 394.08399 -3364.142 665.32309 -4029.4651 859.77373 17463.95 -22361.145 306.59631 2272.4588 10722.122 1.0186498 + 114000 397.49104 -3400.9707 641.80848 -4042.7792 812.97013 17489.495 -22354.279 295.76023 726.58503 10998.264 0.99307374 + 115000 400.95784 -3352.2389 643.36622 -3995.6051 728.59756 17628.119 -22359.76 296.47807 -655.84694 10891.507 1.0028077 + 116000 404.56037 -3401.2943 626.8948 -4028.1891 737.34169 17585.66 -22361.836 288.88765 -845.86265 10904.707 1.0015938 + 117000 406.88944 -3311.8601 654.23395 -3966.094 762.67219 17619.037 -22354.043 301.48617 536.31929 10786.822 1.0125398 + 118000 409.37528 -3367.0887 670.21995 -4037.3087 766.9637 17554.128 -22363.8 308.85289 49.4423 10721.902 1.0186706 + 119000 412.27123 -3403.5567 644.0874 -4047.6441 766.39121 17540.323 -22360.469 296.81041 -93.566936 10833.873 1.0081424 +SHAKE stats (type/ave/delta/count) on step 120000 + 3 1.00008 1.13752e-05 1080 + 4 109.470 0.000684736 360 + 120000 415.60431 -3369.027 648.26274 -4017.2898 768.24948 17566.854 -22358.415 298.7345 1.0741009 10910.166 1.0010927 + 121000 417.90524 -3364.4538 632.17293 -3996.6267 770.98658 17579.954 -22356.937 291.31994 365.20657 10699.295 1.020823 + 122000 421.06602 -3363.8238 654.20308 -4018.0269 754.52813 17579.649 -22357.237 301.47194 -747.39459 11129.496 0.98136405 + 123000 424.64461 -3341.1771 656.57897 -3997.7561 721.64341 17633.079 -22359.487 302.56681 -647.37657 10795.328 1.011742 + 124000 428.32185 -3332.7083 660.03976 -3992.748 737.30953 17620.92 -22358.815 304.16162 -261.15851 10907.344 1.0013517 + 125000 432.01039 -3406.096 629.74599 -4035.842 786.85147 17527.356 -22362.059 290.20155 726.53507 10651.16 1.0254364 + 126000 435.73623 -3357.0133 657.92963 -4014.9429 785.91821 17555.506 -22361.681 303.18923 610.94779 10826.383 1.0088399 + 127000 439.34237 -3374.2867 652.78586 -4027.0726 811.76569 17510.018 -22359.524 300.81886 882.2358 10807.561 1.0105968 + 128000 442.95803 -3345.1666 658.18516 -4003.3518 773.8581 17579.699 -22362.075 303.30698 600.03378 10844.677 1.0071381 + 129000 446.55612 -3329.1779 636.3389 -3965.5168 813.46622 17570.366 -22356.228 293.23972 1443.6513 10818.311 1.0095926 +SHAKE stats (type/ave/delta/count) on step 130000 + 3 0.999990 3.71973e-06 1080 + 4 109.470 0.000352064 360 + 130000 450.17579 -3401.5694 646.18955 -4047.7589 765.71545 17538.627 -22359.918 297.77912 -87.687494 10767.724 1.0143357 + 131000 453.78594 -3308.5464 703.82924 -4012.3757 788.39293 17554.175 -22360.768 324.34083 1102.2571 10712.291 1.0195846 + 132000 457.39821 -3390.6225 652.23597 -4042.8585 753.40601 17557.954 -22360.704 300.56546 -207.72696 10684.73 1.0222146 + 133000 460.64102 -3403.0251 669.79511 -4072.8202 749.19288 17529.476 -22359.316 308.65711 -375.50094 10678.183 1.0228414 + 134000 463.86339 -3398.2585 628.20231 -4026.4608 751.57857 17574.273 -22358.69 289.49019 -509.76947 11021.206 0.99100652 + 135000 467.48749 -3396.4871 618.56916 -4015.0563 727.17232 17609.429 -22359.132 285.05101 -685.86638 10858.756 1.0058322 + 136000 470.19555 -3318.9559 662.63185 -3981.5878 723.73913 17647.145 -22364.443 305.35612 -881.82583 10946.72 0.99774973 + 137000 472.93249 -3347.8156 659.98322 -4007.7988 764.5492 17576.772 -22357.255 304.13557 422.74483 10510.924 1.0391177 + 138000 476.50424 -3337.2836 663.86698 -4001.1506 735.38017 17613.298 -22358.623 305.92529 -369.41445 10964.974 0.99608869 + 139000 479.97442 -3357.5034 677.99526 -4035.4987 795.31136 17520.663 -22359.147 312.43593 967.62262 10694.606 1.0212706 +SHAKE stats (type/ave/delta/count) on step 140000 + 3 1.00009 1.60892e-05 1080 + 4 109.470 0.00182975 360 + 140000 483.59077 -3372.4267 632.33072 -4004.7574 762.94104 17585.488 -22360.319 291.39265 115.14694 11006.179 0.99235951 + 141000 486.92837 -3443.5845 613.23668 -4056.8212 762.40584 17538.497 -22362.893 282.59368 -374.66896 10775.452 1.0136082 + 142000 490.3867 -3392.9052 620.22611 -4013.1314 752.36381 17586.312 -22357.021 285.81457 176.48407 10683.774 1.0223061 + 143000 493.17495 -3426.8 643.76576 -4070.5658 754.35537 17527.743 -22359.222 296.66218 -283.58844 10695.08 1.0212254 + 144000 496.43214 -3306.7437 670.69121 -3977.4349 749.72846 17625.714 -22358.7 309.07006 -177.44398 10982.544 0.99449517 + 145000 499.96687 -3352.3575 666.25683 -4018.6144 804.67015 17529.151 -22358.614 307.02659 1260.4706 10711.003 1.0197071 + 146000 503.07546 -3328.1517 646.71013 -3974.8619 759.59695 17617.191 -22357.404 298.01902 -351.86532 11100.807 0.98390025 + 147000 506.34213 -3370.1073 654.21317 -4024.3205 794.27656 17533.031 -22358.173 301.4766 314.6965 10970.866 0.99555379 + 148000 508.85124 -3384.6448 634.17729 -4018.8221 816.29593 17516.88 -22358.631 292.2436 1334.2342 10752.418 1.0157796 + 149000 512.20992 -3392.032 645.90425 -4037.9362 795.17885 17522.028 -22361.293 297.64765 749.75056 10695.137 1.0212199 +SHAKE stats (type/ave/delta/count) on step 150000 + 3 1.00002 5.24293e-06 1080 + 4 109.470 0.000491870 360 + 150000 515.9201 -3377.5742 639.07968 -4016.6539 820.55264 17515.792 -22359.705 294.50273 1507.1633 10722.821 1.0185833 + 151000 519.20242 -3336.1124 665.53642 -4001.6489 752.29858 17596.494 -22360.363 306.69461 358.29984 10581.464 1.0321905 + 152000 522.56906 -3387.5498 672.01301 -4059.5628 770.32633 17522.909 -22359.393 309.67917 88.085543 10741.968 1.0167678 + 153000 526.19424 -3363.7664 654.50404 -4018.2704 756.69947 17575.115 -22359.195 301.61063 -20.764391 10755.677 1.0154719 + 154000 529.7678 -3405.5848 636.59722 -4042.182 827.85174 17484.362 -22361.61 293.35876 999.55943 11016.021 0.99147297 + 155000 533.3074 -3405.7027 659.89825 -4065.6009 701.4733 17585.796 -22359.522 304.09641 -2239.8628 11256.61 0.97028204 + 156000 536.8631 -3359.2062 698.16953 -4057.3757 754.00027 17542.605 -22357.743 321.73271 -520.87984 10977.388 0.99496226 + 157000 539.76764 -3397.6734 624.57458 -4022.248 709.70456 17622.672 -22359.88 287.81845 -1320.031 11059.367 0.98758699 + 158000 543.31446 -3400.4427 633.71409 -4034.1568 774.00107 17540.955 -22358.219 292.03014 73.84943 10771.88 1.0139443 + 159000 546.78199 -3406.9422 636.75137 -4043.6935 743.03669 17561.271 -22355.87 293.42979 -1328.0624 11293.939 0.96707507 +SHAKE stats (type/ave/delta/count) on step 160000 + 3 1.00004 4.10472e-06 1080 + 4 109.470 0.000350352 360 + 160000 550.04883 -3377.4724 659.38456 -4036.857 807.94333 17507.267 -22356.798 303.85969 501.87611 10850.05 1.0066393 + 161000 552.71789 -3357.7104 636.70354 -3994.4139 803.57688 17550.762 -22357.514 293.40775 1418.6335 10783.015 1.0128973 + 162000 556.33274 -3317.3983 668.59664 -3985.9949 780.00433 17585.371 -22361.476 308.10483 492.12921 10872.103 1.0045974 + 163000 558.66821 -3360.6383 618.31482 -3978.9531 693.45035 17681.301 -22360.603 284.9338 -1013.226 10917.493 1.0004207 + 164000 561.1997 -3368.6101 647.08931 -4015.6994 807.74373 17528.486 -22360.277 298.19376 931.69594 10796.508 1.0116314 + 165000 563.85392 -3319.2601 663.11795 -3982.3781 731.28933 17639.159 -22361.509 305.58013 -235.58294 11160.416 0.97864511 + 166000 567.31714 -3290.3016 676.3572 -3966.6588 688.18716 17696.361 -22360.171 311.68108 -772.80615 10796.496 1.0116325 + 167000 570.90637 -3269.3804 664.954 -3934.3344 751.03545 17665.774 -22357.48 306.42622 -6.1420446 11134.319 0.98093892 + 168000 573.61467 -3300.3746 679.58259 -3979.9572 760.5429 17611.256 -22358.712 313.16741 881.41901 10694.199 1.0213094 + 169000 576.91755 -3394.3283 645.5182 -4039.8465 739.63565 17574.541 -22361.809 297.46975 -486.88698 10713.262 1.0194921 +SHAKE stats (type/ave/delta/count) 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290.89097 651.44302 10875.843 1.004252 + 178000 609.37008 -3379.9772 650.2385 -4030.2157 788.02786 17537.41 -22361.422 299.64498 263.73378 10951.937 0.99727446 + 179000 612.9609 -3392.4522 615.22543 -4007.6776 774.64046 17567.967 -22355.231 283.51014 -79.267071 11048.952 0.98851787 +SHAKE stats (type/ave/delta/count) on step 180000 + 3 0.999933 4.85085e-06 1080 + 4 109.470 0.000573268 360 + 180000 616.5754 -3416.6258 619.16615 -4035.792 774.32662 17540.696 -22356.736 285.32611 175.82831 10786.26 1.0125925 + 181000 620.23163 -3388.0689 633.59955 -4021.6685 714.56124 17615.312 -22358.637 291.97736 -902.80098 10902.239 1.0018205 + 182000 623.84335 -3399.7161 648.45698 -4048.1731 789.06615 17518.32 -22359.691 298.82401 476.27708 10779.919 1.0131882 + 183000 627.41899 -3330.1554 665.37101 -3995.5265 736.29245 17620.839 -22360.134 306.61839 -279.44826 10772.575 1.013879 + 184000 631.09574 -3388.905 620.12978 -4009.0348 721.477 17625.362 -22360.659 285.77018 -999.12255 10866.776 1.0050899 + 185000 634.76665 -3386.6334 624.14146 -4010.7749 743.56786 17601.243 -22360.234 287.61885 -60.184113 10811.389 1.010239 + 186000 638.55451 -3365.0966 644.66404 -4009.7607 768.97172 17575.686 -22358.902 297.07613 332.67743 10691.701 1.0215481 + 187000 641.89268 -3408.8439 616.80654 -4025.6504 726.43701 17599.182 -22359.35 284.23875 -957.83147 10952.696 0.99720537 + 188000 645.40109 -3339.6593 654.50252 -3994.1618 737.54927 17623.4 -22360.752 301.60994 -8.3482893 10645.212 1.0260094 + 189000 649.04473 -3294.5374 671.22525 -3965.7627 767.52658 17619.565 -22357.606 309.31616 548.00389 10916.947 1.0004708 +SHAKE stats (type/ave/delta/count) on step 190000 + 3 0.999952 7.69007e-06 1080 + 4 109.470 0.000588176 360 + 190000 652.73619 -3345.1068 641.45362 -3986.5604 772.22775 17591.93 -22356.353 295.5967 282.55925 10875.756 1.00426 + 191000 656.08588 -3387.0788 615.3254 -4002.4042 807.7766 17543.614 -22357.794 283.55621 938.25187 10918.126 1.0003628 + 192000 659.75998 -3391.3067 637.79004 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10910.654 1.0010479 + 208000 718.1857 -3393.6541 640.80324 -4034.4573 780.70537 17538.987 -22358.053 295.29699 349.12798 10920.005 1.0001906 + 209000 721.84822 -3400.7041 640.26455 -4040.9686 733.09566 17581.762 -22362.027 295.04875 -938.21911 10838.539 1.0077084 +SHAKE stats (type/ave/delta/count) on step 210000 + 3 0.999959 6.30263e-06 1080 + 4 109.470 0.000477624 360 + 210000 725.57728 -3371.4196 651.90325 -4023.3229 774.66236 17557.311 -22360.879 300.41213 548.011 10741.577 1.0168048 + 211000 729.34151 -3394.9006 651.88252 -4046.7831 721.80252 17584.514 -22360.124 300.40258 -1006.5042 10910.978 1.0010182 + 212000 733.04224 -3438.9074 620.66491 -4059.5724 791.54718 17502.096 -22358.71 286.01678 339.47137 10771.665 1.0139645 + 213000 736.69788 -3364.0827 642.12644 -4006.2091 787.38732 17557.749 -22357.154 295.90675 508.96923 10954.406 0.99704969 + 214000 740.34782 -3413.4257 632.5599 -4045.9856 770.05113 17541.343 -22362.51 291.49827 -35.843076 10989.618 0.99385501 + 215000 744.13419 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728.26672 17654.207 -22359.487 302.85556 -569.75368 11181.25 0.97682167 + 223000 770.19638 -3376.72 657.99783 -4034.7178 749.06355 17565.854 -22355.811 303.22065 -200.96721 10799.23 1.0113764 + 224000 772.89735 -3347.69 641.11862 -3988.8086 758.07735 17606.359 -22360.783 295.44232 259.44472 10846.194 1.0069972 + 225000 776.64332 -3344.869 632.00504 -3976.8741 784.16579 17590.046 -22356.134 291.24257 986.93463 10699.967 1.020759 + 226000 780.48144 -3391.0185 619.70102 -4010.7195 713.38635 17627.542 -22357.651 285.5726 -1053.1514 10991.829 0.99365508 + 227000 784.26909 -3391.0056 611.3101 -4002.3157 724.86046 17626.718 -22358.779 281.70587 -729.41773 10853.657 1.0063047 + 228000 787.93091 -3378.3526 645.48483 -4023.8375 789.5257 17541.31 -22360.204 297.45438 964.5471 10611.709 1.0292486 + 229000 791.43663 -3364.6837 663.20716 -4027.8909 788.59753 17539.659 -22360.502 305.62123 534.28623 10737.846 1.0171581 +SHAKE stats (type/ave/delta/count) on step 230000 + 3 1.00006 5.26743e-06 1080 + 4 109.470 0.000556445 360 + 230000 794.98069 -3363.2353 636.72917 -3999.9645 746.09911 17607.567 -22357.493 293.41956 -291.64112 10929.035 0.99936421 + 231000 798.78441 -3381.3396 633.50645 -4014.8461 771.66702 17570.656 -22361.161 291.93446 502.56373 10822.909 1.0091637 + 232000 802.20586 -3306.565 664.79224 -3971.3573 710.91232 17670.224 -22358.745 306.35167 -417.78445 10813.744 1.010019 + 233000 805.9416 -3344.9397 642.17595 -3987.1156 771.0028 17600.2 -22363.067 295.92956 265.93628 10976.613 0.99503255 + 234000 809.60985 -3308.898 659.56083 -3968.4588 744.98734 17640.713 -22357.921 303.94092 -230.25361 11196.07 0.97552863 + 235000 813.32893 -3390.9101 617.76772 -4008.6779 776.52778 17567.62 -22356.715 284.68168 330.73245 10793.931 1.0118729 + 236000 816.45243 -3392.5338 610.22086 -4002.7547 750.85011 17600.953 -22357.867 281.20392 248.04614 10741.959 1.0167687 + 237000 820.20865 -3351.5387 636.64478 -3988.1834 785.86398 17579.883 -22359.179 293.38067 1212.1079 10659.304 1.0246529 + 238000 823.99696 -3280.4765 667.97643 -3948.453 745.95462 17657.149 -22357.403 307.81902 513.96999 10787.16 1.0125081 + 239000 827.7987 -3315.4232 669.9316 -3985.3548 757.42748 17608.387 -22357.093 308.72001 145.49769 10993.252 0.99352648 +SHAKE stats (type/ave/delta/count) on step 240000 + 3 1.00004 3.52638e-06 1080 + 4 109.470 0.000407386 360 + 240000 831.53845 -3359.4346 649.826 -4009.2606 764.75573 17581.221 -22358.018 299.45489 364.5528 10856.02 1.0060857 + 241000 835.1197 -3294.3375 658.31601 -3952.6535 772.05449 17631.263 -22358.747 303.36728 1144.6984 10650.775 1.0254734 + 242000 838.58985 -3333.1776 669.39296 -4002.5705 739.44453 17611.586 -22357.425 308.4718 -58.509032 10857.679 1.005932 + 243000 842.21221 -3377.6064 643.8698 -4021.4762 707.28096 17623.662 -22356.013 296.71013 -1100.6871 10941.157 0.99825704 + 244000 846.04315 -3390.6795 609.00757 -3999.6871 777.73643 17577.351 -22358.524 280.64481 331.7167 10817.644 1.0096549 + 245000 849.85983 -3342.5909 660.47092 -4003.0618 759.4862 17594.788 -22360.825 304.36031 389.21132 10661.697 1.024423 + 246000 853.59527 -3325.5591 670.6183 -3996.1774 737.06875 17621.197 -22359.062 309.03646 -150.69733 10831.841 1.0083315 + 247000 857.37973 -3336.1899 664.91715 -4001.1071 765.2069 17590.204 -22360.662 306.40924 411.40799 10902.75 1.0017735 + 248000 861.14237 -3315.4921 666.40709 -3981.8992 758.88182 17614.547 -22359.122 307.09584 469.73974 10854.405 1.0062354 + 249000 864.94852 -3349.9841 649.7793 -3999.7634 726.19201 17628.374 -22358.636 299.43337 -568.32838 11061.739 0.98737521 +SHAKE stats (type/ave/delta/count) on step 250000 + 3 0.999924 3.80867e-06 1080 + 4 109.470 0.000380201 360 + 250000 868.76558 -3340.0874 660.51227 -4000.5996 736.2518 17621.934 -22361.949 304.37936 -124.52376 10793.69 1.0118956 + 251000 872.49954 -3393.4999 679.94587 -4073.4457 784.27162 17500.034 -22362.097 313.33482 285.78784 10662.688 1.0243277 + 252000 876.1724 -3423.2173 640.69285 -4063.9102 763.03461 17531.978 -22361.482 295.24612 211.65167 10648.821 1.0256616 + 253000 879.87728 -3323.3457 651.15896 -3974.5047 722.01247 17657.126 -22358.011 300.06915 -508.57557 10926.03 0.99963912 + 254000 883.50364 -3325.1728 681.09253 -4006.2653 734.90932 17614.76 -22360.72 313.86323 -224.17718 10794.481 1.0118214 + 255000 887.10383 -3331.0777 672.45549 -4003.5332 759.31778 17594.59 -22360.95 309.88308 130.23143 10933.027 0.99899932 + 256000 890.73291 -3391.5959 642.56934 -4034.1653 727.32874 17593.762 -22360.832 296.11085 -1134.9685 10982.717 0.99447951 + 257000 894.37967 -3324.4773 647.37563 -3971.853 786.95709 17595.999 -22358.423 298.3257 1284.8333 10601.856 1.0302052 + 258000 898.05843 -3396.9529 653.63231 -4050.5852 737.11222 17564.426 -22357.564 301.20892 -788.25652 10778.207 1.0133491 + 259000 901.80749 -3265.8731 677.81927 -3943.6924 707.32022 17698.977 -22356.888 312.35483 -237.81402 10838.99 1.0076664 +SHAKE stats (type/ave/delta/count) on step 260000 + 3 0.999971 6.75139e-06 1080 + 4 109.470 0.000689769 360 + 260000 905.48452 -3357.4526 680.60929 -4038.0619 832.17278 17483.028 -22358.379 313.64054 1047.8113 11037.138 0.98957603 + 261000 909.27493 -3311.1755 669.15587 -3980.3314 719.76479 17651.203 -22356.492 308.36254 -231.09835 10909.226 1.0011789 + 262000 913.06713 -3346.7059 648.92641 -3995.6323 785.24942 17576.673 -22361.609 299.04033 850.9134 10817.602 1.0096587 + 263000 916.95303 -3359.6086 660.80267 -4020.4113 742.84298 17592.497 -22360.818 304.51319 -579.56982 11055.675 0.98791674 + 264000 920.89484 -3341.5788 630.36618 -3971.945 747.21523 17633.552 -22359.124 290.48735 30.024097 10821.485 1.0092965 + 265000 924.68051 -3428.8852 615.83703 -4044.7222 787.76007 17519.077 -22359.275 283.79198 265.02193 10720.787 1.0187765 + 266000 928.48031 -3373.8987 652.18711 -4026.0858 776.22963 17550.6 -22361.392 300.54294 471.30234 10827.305 1.008754 + 267000 932.224 -3303.6739 711.12326 -4014.7972 730.49566 17606.132 -22358.386 327.70208 -438.72394 10749.687 1.0160376 + 268000 935.90983 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634.43367 -4022.6639 727.1488 17606.26 -22359.486 292.36174 -698.5274 10777.075 1.0134556 + 381000 1336.9932 -3404.4679 659.78161 -4064.2495 791.59391 17498.477 -22359.96 304.04266 645.79938 10606.043 1.0297985 + 382000 1340.7812 -3332.5113 654.72239 -3987.2336 762.70827 17599.755 -22354.606 301.71126 -26.323779 10979.584 0.99476324 + 383000 1344.5503 -3337.9409 651.91945 -3989.8604 773.10355 17593.22 -22361.623 300.41959 602.89547 10856.152 1.0060735 + 384000 1347.7242 -3333.6394 639.58737 -3973.2268 690.51204 17689.838 -22357.967 294.73669 -1188.2375 10882.598 1.0036286 + 385000 1351.1574 -3388.7821 639.70505 -4028.4871 730.77586 17593.566 -22357.534 294.79092 -701.27586 10901.324 1.0019046 + 386000 1354.7711 -3309.6503 652.13539 -3961.7856 744.26276 17649.673 -22360.953 300.5191 277.84066 10861.409 1.0055866 + 387000 1358.4944 -3292.1249 676.84605 -3968.971 708.17641 17675.497 -22358.897 311.90635 -750.00422 10913.368 1.0007989 + 388000 1362.1587 -3388.7126 638.52012 -4027.2327 744.19606 17584.49 -22363.26 294.24487 -365.94978 10901.811 1.0018598 + 389000 1365.8695 -3369.5098 649.64118 -4019.1509 728.23442 17610.492 -22360.872 299.36971 -722.6128 10915.591 1.0005951 +SHAKE stats (type/ave/delta/count) on step 390000 + 3 0.999966 4.00291e-06 1080 + 4 109.470 0.000349054 360 + 390000 1369.5844 -3390.9567 633.21243 -4024.1691 764.46619 17567.168 -22359.723 291.79897 216.86966 10755.247 1.0155124 + 391000 1373.2349 -3310.617 669.95903 -3980.576 739.94501 17636.184 -22359.518 308.73265 391.89661 10617.539 1.0286835 + 392000 1376.9594 -3297.2685 690.48807 -3987.7566 748.70526 17615.503 -22358.276 318.19291 203.26093 10792.352 1.012021 + 393000 1380.6565 -3319.349 681.60944 -4000.9584 709.73965 17643.704 -22360.953 314.10143 -618.87483 10686.155 1.0220782 + 394000 1384.379 -3354.1452 651.52152 -4005.6668 796.30745 17552.062 -22359.747 300.23622 1572.1285 10416.584 1.0485286 + 395000 1388.0833 -3358.9819 664.79836 -4023.7802 799.86008 17531.403 -22359.772 306.3545 1081.9963 10784.917 1.0127187 + 396000 1391.736 -3354.2702 666.69688 -4020.9671 784.21401 17546.747 -22357.741 307.22938 406.39085 10717.897 1.0190513 + 397000 1395.5183 -3304.5386 641.29132 -3945.8299 766.37704 17642.684 -22358.209 295.52191 1345.0285 10673.462 1.0232937 + 398000 1399.2281 -3394.2398 635.98841 -4030.2282 766.9569 17557.953 -22359.713 293.0782 -233.62424 10878.486 1.0040079 + 399000 1402.7852 -3369.1549 639.31663 -4008.4716 770.02457 17577.198 -22360.066 294.61192 11.203012 11128.327 0.98146707 +SHAKE stats (type/ave/delta/count) on step 400000 + 3 1.00001 4.20312e-06 1080 + 4 109.470 0.000350511 360 + 400000 1405.8989 -3359.5337 649.88652 -4009.4202 703.36437 17644.279 -22361.909 299.48277 -918.17582 10795.967 1.0116821 + 401000 1409.6274 -3355.4712 632.14791 -3987.6191 823.71014 17541.455 -22357.816 291.30841 983.60599 11003.778 0.99257612 + 402000 1413.2972 -3358.456 675.32553 -4033.7816 772.21732 17547.979 -22359.516 311.20566 670.8581 10633.737 1.0271165 + 403000 1417.069 -3319.9696 675.63184 -3995.6014 781.47808 17571.566 -22354.899 311.34681 904.01528 10751.452 1.0158708 + 404000 1420.9838 -3374.7191 646.78338 -4021.5025 719.40099 17616.106 -22360.823 298.05278 -565.80952 10740.224 1.0169328 + 405000 1424.7272 -3399.7014 648.86499 -4048.5664 828.21716 17478.727 -22358.814 299.01203 1197.2322 10737.456 1.017195 + 406000 1428.4925 -3385.5236 632.38654 -4017.9101 731.55362 17603.019 -22357.408 291.41838 -684.4984 10834.204 1.0081116 + 407000 1432.2326 -3277.3563 677.93308 -3955.2894 706.95648 17692.33 -22359.028 312.40728 -695.97484 11056.736 0.98782197 + 408000 1435.9353 -3367.8734 663.78549 -4031.6589 779.43147 17542.855 -22358.02 305.88774 22.60569 10976.266 0.99506394 + 409000 1439.6738 -3333.6885 661.1946 -3994.8831 759.37085 17602.035 -22360.193 304.6938 312.71843 10930.234 0.99925458 +SHAKE stats (type/ave/delta/count) on step 410000 + 3 1.00004 1.07103e-05 1080 + 4 109.470 0.000795509 360 + 410000 1443.0183 -3337.7433 664.83661 -4002.5799 707.44108 17645.194 -22359.37 306.37212 -561.47951 10725.331 1.018345 + 411000 1446.6991 -3388.6561 661.61306 -4050.2691 782.94745 17524.997 -22362.228 304.88663 562.05584 10895.066 1.0024801 + 412000 1450.3884 -3382.1659 658.10075 -4040.2666 794.60548 17518.567 -22359.208 303.26808 140.00523 10889.046 1.0030343 + 413000 1454.0497 -3375.1463 620.41148 -3995.5578 695.5319 17663.29 -22359.29 285.89999 -1420.7695 10839.266 1.0076408 + 414000 1457.8296 -3352.1275 677.03996 -4029.1675 683.67555 17646.072 -22362.278 311.99571 -1108.5655 10657.055 1.0248691 + 415000 1461.5571 -3355.0248 640.72155 -3995.7463 782.07081 17579.069 -22360.238 295.25934 817.74705 10776.825 1.0134791 + 416000 1465.0039 -3299.6307 718.55495 -4018.1856 739.00537 17599.167 -22359.821 331.12678 -408.28056 10974.076 0.99526254 + 417000 1468.1 -3377.6096 672.15282 -4049.7625 822.00518 17485.41 -22359.973 309.7436 1035.4767 10794.879 1.0117841 + 418000 1471.5714 -3422.5434 652.55582 -4075.0992 743.13484 17540.668 -22361.378 300.71285 -382.93539 10566.122 1.0336892 + 419000 1475.3069 -3336.923 620.88175 -3957.8048 693.94454 17702.198 -22357.759 286.1167 -1120.1568 10955.61 0.99694009 +SHAKE stats (type/ave/delta/count) on step 420000 + 3 1.00006 6.21551e-06 1080 + 4 109.470 0.000594085 360 + 420000 1479.0152 -3297.7118 681.23817 -3978.95 789.69351 17588.972 -22360.809 313.93034 749.97349 10863.739 1.0053709 + 421000 1482.6872 -3335.0739 649.68125 -3984.7551 732.40947 17640.78 -22359.942 299.38818 -123.85289 10911.766 1.0009458 + 422000 1486.3826 -3290.8576 710.15499 -4001.0126 751.29873 17605.116 -22359.305 327.25588 -287.86306 11041.133 0.98921795 + 423000 1489.9787 -3362.7504 645.68446 -4008.4349 729.9992 17619.145 -22360.754 297.54637 -538.69403 11020.124 0.99110383 + 424000 1493.733 -3323.3384 678.34737 -4001.6858 729.19577 17617.619 -22352.183 312.5982 -501.51374 10911.953 1.0009287 + 425000 1497.4591 -3305.1772 699.25299 -4004.4302 773.63344 17579.422 -22360.717 322.23199 559.88135 10916.658 1.0004973 + 426000 1501.0828 -3347.0156 629.87635 -3976.892 733.25772 17644.562 -22357.984 290.26163 -335.35905 10912.512 1.0008774 + 427000 1504.4725 -3366.2701 649.9709 -4016.241 745.57986 17595.625 -22359.225 299.52166 -124.24942 10816.39 1.0097719 + 428000 1507.5341 -3343.0768 644.64614 -3987.7229 743.87804 17623.728 -22358.935 297.06788 375.55574 10729.373 1.0179613 + 429000 1511.2095 -3307.9638 624.43339 -3932.3972 775.51938 17648.399 -22359.807 287.75338 641.32661 11020.242 0.99109318 +SHAKE stats (type/ave/delta/count) on step 430000 + 3 1.00005 1.73951e-05 1080 + 4 109.470 0.00203123 360 + 430000 1514.9167 -3318.047 681.53516 -3999.5821 751.55978 17604.977 -22358.5 314.0672 129.28592 10749.423 1.0160626 + 431000 1518.4775 -3308.6497 700.49387 -4009.1436 753.69713 17594.079 -22359.802 322.80382 466.52898 10764.252 1.0146628 + 432000 1522.1853 -3319.3963 658.06739 -3977.4637 731.61762 17648.488 -22360.567 303.25271 -506.152 10894.796 1.002505 + 433000 1525.8638 -3290.1502 679.79403 -3969.9442 717.61146 17670.291 -22362.336 313.26485 -416.69464 10932.386 0.99905794 + 434000 1529.7545 -3318.6452 658.07981 -3976.725 748.61142 17628.977 -22360.594 303.25843 -112.12157 10984.882 0.9942835 + 435000 1533.5893 -3405.4558 631.03721 -4036.493 741.39977 17579.08 -22360.434 290.79657 -505.13131 10976.668 0.99502752 + 436000 1537.3175 -3405.579 630.84697 -4036.4259 796.0291 17523.419 -22357.929 290.70891 51.229966 11045.844 0.98879608 + 437000 1541.0047 -3325.628 679.44845 -4005.0764 771.09343 17579.845 -22360.23 313.1056 465.42758 10834.698 1.0080657 + 438000 1544.6907 -3302.54 665.8345 -3968.3745 743.48817 17644.808 -22360.538 306.83197 157.63329 10778.079 1.0133612 + 439000 1548.4296 -3295.8822 694.12622 -3990.0084 788.55755 17579.486 -22360.626 319.86945 1166.3311 10722.995 1.0185668 +SHAKE stats (type/ave/delta/count) on step 440000 + 3 0.999994 7.64334e-06 1080 + 4 109.470 0.000521625 360 + 440000 1552.2868 -3381.9131 654.01558 -4035.9287 767.88875 17554.756 -22361.455 301.38554 -29.996074 10916.144 1.0005444 + 441000 1555.0167 -3305.8072 632.52511 -3938.3323 747.72323 17669.36 -22359.501 291.48223 109.03494 10966.23 0.99597465 + 442000 1558.7122 -3303.7364 667.11564 -3970.8521 703.94034 17682.899 -22361.298 307.42235 -534.04765 10790.526 1.0121922 + 443000 1562.4075 -3319.8085 669.07911 -3988.8876 773.34743 17594.542 -22360.216 308.32717 107.32212 11007.345 0.9922544 + 444000 1566.065 -3367.7355 644.81338 -4012.5489 787.89988 17555.603 -22359.273 297.14495 649.80933 10809.069 1.0104559 + 445000 1569.8139 -3392.2348 656.98534 -4049.2201 752.66635 17555.517 -22359.966 302.75408 -324.48838 10813.445 1.0100469 + 446000 1573.4198 -3453.1577 623.74315 -4076.9009 750.93251 17531.527 -22361.51 287.4353 -479.30687 10714.141 1.0194085 + 447000 1576.7646 -3344.6891 637.42389 -3982.1129 754.13439 17620.41 -22359.482 293.7397 -78.088762 11145.152 0.97998541 + 448000 1580.4367 -3362.7768 656.07241 -4018.8492 735.50873 17601.817 -22358.465 302.33337 -809.04002 11051.434 0.98829587 + 449000 1584.0357 -3380.5318 645.59792 -4026.1298 764.44342 17567.831 -22361.053 297.50649 328.63379 10751.366 1.015879 +SHAKE stats (type/ave/delta/count) on step 450000 + 3 0.999927 1.43313e-05 1080 + 4 109.470 0.00127493 360 + 450000 1587.2656 -3340.4951 668.66163 -4009.1567 765.24735 17579.026 -22357.465 308.13478 192.9121 10678.956 1.0227673 + 451000 1590.6959 -3354.2507 670.29656 -4024.5472 782.33099 17552.344 -22361.717 308.88819 856.82624 10675.149 1.0231321 + 452000 1594.2556 -3395.227 627.33211 -4022.5591 748.45763 17587.759 -22362.813 289.08918 148.70018 10511.375 1.0390731 + 453000 1597.935 -3351.6682 648.60424 -4000.2724 724.35234 17631.578 -22361.612 298.89187 -173.72573 10696.783 1.0210628 + 454000 1601.6662 -3388.8101 618.02396 -4006.834 712.71775 17635.653 -22360.044 284.79977 -1286.5317 10864.333 1.0053159 + 455000 1605.3756 -3356.2262 621.34641 -3977.5726 785.68734 17590.344 -22356.799 286.33083 634.72804 10873.672 1.0044525 + 456000 1609.0963 -3351.9838 636.60086 -3988.5847 745.77759 17620.497 -22357.907 293.36043 -138.18232 10947.118 0.99771345 + 457000 1612.83 -3347.1743 646.54784 -3993.7221 793.20819 17570.465 -22360.826 297.94423 576.67608 10976.079 0.99508092 + 458000 1616.5422 -3307.8645 645.32704 -3953.1915 751.95001 17642.458 -22353.313 297.38166 436.66728 10947.76 0.99765491 + 459000 1620.135 -3379.2519 625.7241 -4004.976 739.25114 17608.17 -22357.163 288.34817 -317.35607 10734.447 1.0174801 +SHAKE stats (type/ave/delta/count) on step 460000 + 3 1.00010 8.06119e-06 1080 + 4 109.470 0.00103366 360 + 460000 1624.0457 -3386.4002 639.41057 -4025.8108 744.94789 17587.793 -22361.495 294.65521 -95.281292 10817.469 1.0096712 + 461000 1627.7099 -3314.7271 676.40994 -3991.137 779.76799 17583.261 -22357.364 311.70538 1212.823 10556.535 1.034628 + 462000 1631.4394 -3327.2398 653.11512 -3980.3549 782.99342 17592.236 -22358.236 300.97059 1339.9596 10544.503 1.0358086 + 463000 1635.077 -3375.6675 661.25478 -4036.9223 798.68952 17522.564 -22361.327 304.72153 1357.9608 10584.441 1.0319002 + 464000 1638.721 -3329.7926 646.15144 -3975.944 800.75799 17579.813 -22360.166 297.76156 667.8739 10949.797 0.99746932 + 465000 1642.3212 -3352.7222 661.37065 -4014.0929 782.83785 17558.072 -22358.254 304.77493 282.32145 11084.245 0.98537043 + 466000 1646.0195 -3364.8917 615.88226 -3980.774 708.72175 17666.368 -22359.642 283.81283 -1552.9833 11383.951 0.95942844 + 467000 1649.7457 -3330.5564 649.37534 -3979.9317 752.54682 17621.202 -22358.678 299.24721 240.94946 10839.253 1.007642 + 468000 1653.4443 -3365.0825 637.88927 -4002.9718 769.17305 17582.671 -22359.861 293.95417 262.51764 10745.747 1.0164102 + 469000 1657.1821 -3387.7195 650.56483 -4038.2843 715.77862 17600.197 -22358.077 299.79535 -1305.0237 10934.69 0.99884743 +SHAKE stats (type/ave/delta/count) on step 470000 + 3 1.00001 4.38689e-06 1080 + 4 109.470 0.000400934 360 + 470000 1660.8099 -3343.0344 637.89246 -3980.9268 745.13733 17630.638 -22360.424 293.95563 420.39617 10715.771 1.0192535 + 471000 1664.5407 -3299.8838 656.68257 -3956.5664 722.3837 17675.936 -22359.859 302.61455 -249.97678 10878.199 1.0040345 + 472000 1668.2221 -3380.0825 635.30396 -4015.3865 702.22385 17636.666 -22356.763 292.76279 -1004.724 10818.838 1.0095434 + 473000 1671.8666 -3386.2306 606.86384 -3993.0944 748.77598 17615.172 -22360.297 279.65693 -301.9475 11072.055 0.98645521 + 474000 1675.497 -3382.5807 618.74449 -4001.3252 837.12179 17520.362 -22361.248 285.13181 1625.6456 10954.916 0.99700329 + 475000 1679.1341 -3428.1706 637.85995 -4066.0306 830.08573 17459.208 -22360.863 293.94065 855.29887 11034.43 0.98981887 + 476000 1682.7151 -3424.5505 654.22707 -4078.7776 828.06712 17450.333 -22361.118 301.483 667.9678 10938.425 0.99850639 + 477000 1685.5296 -3378.8536 670.19091 -4049.0445 754.33172 17552.858 -22361.549 308.83951 -316.14519 10868.553 1.0049256 + 478000 1688.5633 -3369.244 673.73353 -4042.9776 753.75728 17558.348 -22359.242 310.47203 -397.80357 10929.803 0.99929406 + 479000 1692.3179 -3381.9068 647.25569 -4029.1625 746.36922 17576.75 -22357.424 298.27043 -121.52742 10712.041 1.0196084 +SHAKE stats (type/ave/delta/count) on step 480000 + 3 1.00005 3.82080e-06 1080 + 4 109.470 0.000393474 360 + 480000 1696.0335 -3342.1732 656.26238 -3998.4356 743.46194 17617.175 -22362.663 302.42092 148.14078 10739.837 1.0169695 + 481000 1699.7779 -3363.7094 671.08369 -4034.7931 769.1033 17553.912 -22360.967 309.25092 199.97573 10830.132 1.0084906 + 482000 1702.4983 -3445.3799 638.28805 -4083.6679 815.39306 17458.385 -22360.673 294.13793 618.65758 10691.47 1.0215702 + 483000 1706.2163 -3329.7663 668.04493 -3997.8113 758.76349 17599.058 -22360.671 307.85059 262.6979 10699.328 1.0208199 + 484000 1709.8447 -3364.4607 641.85498 -4006.3157 758.57615 17591.951 -22359.7 295.78166 507.85892 10625.944 1.0278698 + 485000 1713.5842 -3318.6061 660.94339 -3979.5495 772.97414 17605.295 -22361.826 304.57804 755.20972 10708.537 1.019942 + 486000 1717.4372 -3353.0321 678.73262 -4031.7648 773.20412 17552.718 -22360.183 312.77573 508.03752 10603.48 1.0300474 + 487000 1721.1298 -3357.5085 658.65555 -4016.164 747.04916 17595.052 -22361.26 303.52375 55.505412 10793.473 1.0119159 + 488000 1724.7837 -3351.2401 639.84512 -3991.0852 771.53392 17592.117 -22358.696 294.85547 401.28734 10879.114 1.00395 + 489000 1728.4832 -3373.4271 596.03983 -3969.467 796.1425 17590.246 -22358.885 274.66897 839.48922 10915.562 1.0005978 +SHAKE stats (type/ave/delta/count) on step 490000 + 3 0.999861 6.23127e-06 1080 + 4 109.470 0.000502104 360 + 490000 1732.1708 -3397.1454 648.08029 -4045.2257 724.06293 17586.722 -22359.848 298.65042 -1074.9061 10973.062 0.99535449 + 491000 1735.8659 -3368.6083 643.9512 -4012.5595 715.71358 17625.938 -22357.08 296.74764 -868.04427 11049.65 0.98845545 + 492000 1739.4685 -3346.7122 671.05051 -4017.7627 752.50126 17581.587 -22355.988 309.23563 -336.48875 10931.017 0.99918308 + 493000 1743.2102 -3385.1294 624.74625 -4009.8756 724.34624 17622.012 -22359.101 287.89755 -474.43111 10702.337 1.0205329 + 494000 1746.8867 -3361.285 664.03473 -4025.3197 804.24147 17529.776 -22361.674 306.0026 1786.3188 10379.575 1.0522673 + 495000 1750.6918 -3379.7129 634.38429 -4014.0972 765.23265 17578.873 -22362.407 292.33899 -183.92129 10913.822 1.0007573 + 496000 1754.4089 -3344.0955 668.84368 -4012.9392 771.59993 17573.416 -22359.684 308.21867 337.42818 10878.901 1.0039697 + 497000 1758.2169 -3316.168 646.18157 -3962.3495 698.97648 17695.335 -22359.708 297.77545 -814.79486 10939.151 0.99844012 + 498000 1761.8871 -3363.0834 667.44504 -4030.5284 733.67098 17595.644 -22362.444 307.57415 -153.20983 10723.964 1.0184748 + 499000 1765.5815 -3319.657 662.55476 -3982.2117 786.92118 17580.582 -22354.011 305.32059 808.714 10911.148 1.0010025 +SHAKE stats (type/ave/delta/count) on step 500000 + 3 1.00010 3.99787e-06 1080 + 4 109.470 0.000411012 360 + 500000 1769.2594 -3372.6604 650.54503 -4023.2054 773.53406 17559.64 -22358.402 299.78623 -341.66475 11255.189 0.97040456 +Loop time of 1769.26 on 12 procs for 500000 steps with 1089 atoms -Pair time (%) = 689.742 (51.7049) -Bond time (%) = 0.54065 (0.0405286) -Kspce time (%) = 241.033 (18.0684) -Neigh time (%) = 97.2736 (7.29189) -Comm time (%) = 133.147 (9.98104) -Outpt time (%) = 0.243532 (0.0182558) -Other time (%) = 172.019 (12.895) +Performance: 48.834 ns/day, 0.491 hours/ns, 282.604 timesteps/s +93.3% CPU use with 12 MPI tasks x 1 OpenMP threads -FFT time (% of Kspce) = 31.4709 (13.0567) -FFT Gflps 3d (1d only) = 4.09323 53.1566 +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 626.96 | 675.35 | 732.52 | 104.4 | 38.17 +Bond | 0.41163 | 0.79848 | 1.2905 | 31.1 | 0.05 +Kspace | 452.16 | 513.95 | 564.29 | 130.3 | 29.05 +Neigh | 104.04 | 104.28 | 104.52 | 1.3 | 5.89 +Comm | 154.72 | 184.65 | 233.03 | 229.9 | 10.44 +Output | 0.089768 | 0.098066 | 0.098956 | 0.8 | 0.01 +Modify | 188.26 | 259.51 | 296.05 | 276.9 | 14.67 +Other | | 30.62 | | | 1.73 -Nlocal: 136.125 ave 144 max 126 min -Histogram: 1 0 0 2 0 1 2 0 0 2 -Nghost: 4189.5 ave 4223 max 4158 min -Histogram: 2 1 0 0 2 0 0 0 1 2 -Neighs: 49605.1 ave 56794 max 44488 min -Histogram: 1 1 1 2 0 1 1 0 0 1 +Nlocal: 90.7500 ave 99 max 76 min +Histogram: 1 1 0 0 0 1 4 2 1 2 +Nghost: 3716.00 ave 3750 max 3667 min +Histogram: 1 0 0 1 1 2 3 3 0 1 +Neighs: 31364.8 ave 36289 max 27059 min +Histogram: 2 0 0 2 2 3 2 0 0 1 -Total # of neighbors = 396841 -Ave neighs/atom = 364.409 -Ave special neighs/atom = 2.04959 -Neighbor list builds = 41222 -Dangerous builds = 6588 +Total # of neighbors = 376377 +Ave neighs/atom = 345.61708 +Ave special neighs/atom = 2.0495868 +Neighbor list builds = 41293 +Dangerous builds = 6761 # write_restart restart.*.lmp write_data data.*.lmp +System init for write_data ... PPPM initialization ... - G vector (1/distance) = 0.267944 - grid = 12 12 12 + using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339) + G vector (1/distance) = 0.30686501 + grid = 20 20 20 stencil order = 5 - estimated absolute RMS force accuracy = 0.0256392 - estimated relative force accuracy = 7.72117e-05 - using double precision FFTs - 3d grid and FFT values/proc = 2197 288 + estimated absolute RMS force accuracy = 0.0026750428 + estimated relative force accuracy = 8.0558119e-06 + using double precision FFTW3 + 3d grid and FFT values/proc = 4046 800 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 4 4 4 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair lj/cut/coul/long, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (2) pair lj/cut/coul/long/soft, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) neighbor class addition, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Total wall time: 0:42:49 diff --git a/examples/USER/fep/CH4-CF4/bar10/bar10.fep b/examples/USER/fep/CH4-CF4/bar10/bar10.fep new file mode 100644 index 0000000000..00c1def6f9 --- /dev/null +++ b/examples/USER/fep/CH4-CF4/bar10/bar10.fep @@ -0,0 +1,5003 @@ +# Time-averaged data for fix FEP +# TimeStep c_FEP[1] c_FEP[2] +0 14.2343 4.27086e-11 +100 15.0532 1.08131e-11 +200 11.581 3.65954e-09 +300 13.6553 1.12809e-10 +400 12.5493 7.21158e-10 +500 11.0059 9.60259e-09 +600 12.2368 1.21812e-09 +700 12.6058 6.56001e-10 +800 12.783 4.87256e-10 +900 16.2772 1.38776e-12 +1000 13.4229 1.66594e-10 +1100 13.1014 2.8564e-10 +1200 12.4669 8.28059e-10 +1300 16.0706 1.96267e-12 +1400 10.4473 2.45067e-08 +1500 13.2128 2.3696e-10 +1600 11.8603 2.29065e-09 +1700 12.6867 5.72675e-10 +1800 11.524 4.02679e-09 +1900 13.0045 3.36054e-10 +2000 12.1057 1.51778e-09 +2100 13.5189 1.41815e-10 +2200 15.0706 1.05034e-11 +2300 14.7986 1.65759e-11 +2400 13.9365 7.03826e-11 +2500 12.3704 9.7357e-10 +2600 8.47663 6.68212e-07 +2700 11.9752 1.88912e-09 +2800 13.297 2.05744e-10 +2900 14.0154 6.16601e-11 +3000 15.7624 3.29136e-12 +3100 12.8149 4.61895e-10 +3200 16.4747 9.96499e-13 +3300 12.8378 4.44491e-10 +3400 13.8285 8.43603e-11 +3500 11.046 8.9774e-09 +3600 11.3469 5.41958e-09 +3700 11.8427 2.35922e-09 +3800 15.9062 2.58557e-12 +3900 9.66732 9.06801e-08 +4000 16.0004 2.20765e-12 +4100 12.3025 1.09108e-09 +4200 12.4574 8.41433e-10 +4300 12.8031 4.71117e-10 +4400 13.9979 6.34977e-11 +4500 14.447 2.98944e-11 +4600 15.1398 9.3519e-12 +4700 11.9657 1.91959e-09 +4800 15.964 2.34667e-12 +4900 12.2545 1.18256e-09 +5000 10.5161 2.18368e-08 +5100 14.9372 1.31372e-11 +5200 13.3438 1.90207e-10 +5300 16.5889 8.22719e-13 +5400 13.3197 1.98077e-10 +5500 17.5706 1.58524e-13 +5600 13.9393 7.00515e-11 +5700 13.2339 2.28728e-10 +5800 16.8088 5.6895e-13 +5900 16.5015 9.52615e-13 +6000 12.5434 7.28281e-10 +6100 13.4514 1.58795e-10 +6200 10.3163 3.05293e-08 +6300 12.7208 5.40841e-10 +6400 13.7437 9.7252e-11 +6500 16.6782 7.08306e-13 +6600 14.1742 4.72393e-11 +6700 14.361 3.45337e-11 +6800 11.8591 2.2954e-09 +6900 11.5706 3.72375e-09 +7000 16.5317 9.05553e-13 +7100 13.0552 3.08659e-10 +7200 16.6121 7.91281e-13 +7300 9.97623 5.40106e-08 +7400 11.2982 5.88062e-09 +7500 12.4457 8.58068e-10 +7600 10.2614 3.34753e-08 +7700 13.2465 2.23949e-10 +7800 9.40314 1.41241e-07 +7900 11.9826 1.86586e-09 +8000 15.508 5.04275e-12 +8100 13.3514 1.87808e-10 +8200 11.2362 6.52577e-09 +8300 10.9626 1.03264e-08 +8400 13.7105 1.02829e-10 +8500 12.4667 8.28313e-10 +8600 13.97 6.65342e-11 +8700 11.0686 8.64383e-09 +8800 11.7309 2.84605e-09 +8900 12.7654 5.01933e-10 +9000 13.0549 3.08826e-10 +9100 10.9226 1.10432e-08 +9200 11.4319 4.69922e-09 +9300 12.3172 1.06435e-09 +9400 11.3483 5.40653e-09 +9500 10.3486 2.89207e-08 +9600 11.5718 3.71647e-09 +9700 12.8668 4.2339e-10 +9800 13.0718 3.00211e-10 +9900 12.0373 1.70222e-09 +10000 14.0877 5.46182e-11 +10100 13.7531 9.57449e-11 +10200 13.0282 3.22984e-10 +10300 11.9872 1.85143e-09 +10400 7.33 4.57308e-06 +10500 13.5355 1.37923e-10 +10600 13.6224 1.19201e-10 +10700 12.3873 9.46296e-10 +10800 12.8833 4.11812e-10 +10900 12.8184 4.59166e-10 +11000 12.6042 6.57673e-10 +11100 14.0433 5.88422e-11 +11200 11.0105 9.52867e-09 +11300 13.0106 3.32644e-10 +11400 14.0831 5.5042e-11 +11500 12.1287 1.46024e-09 +11600 12.8283 4.51605e-10 +11700 14.1384 5.01679e-11 +11800 13.9741 6.60874e-11 +11900 10.6753 1.67204e-08 +12000 14.4684 2.88391e-11 +12100 10.0002 5.18784e-08 +12200 8.76681 4.10697e-07 +12300 10.9884 9.88823e-09 +12400 13.7907 8.98859e-11 +12500 10.853 1.24093e-08 +12600 17.4667 1.88712e-13 +12700 11.7131 2.93229e-09 +12800 12.1662 1.37127e-09 +12900 12.6282 6.31819e-10 +13000 13.0308 3.21583e-10 +13100 12.6655 5.93489e-10 +13200 12.7172 5.44127e-10 +13300 14.6397 2.16386e-11 +13400 12.8684 4.2228e-10 +13500 13.3317 1.9413e-10 +13600 15.0075 1.16758e-11 +13700 14.416 3.14903e-11 +13800 12.4572 8.41594e-10 +13900 10.6493 1.74644e-08 +14000 10.3602 2.83628e-08 +14100 12.1913 1.31478e-09 +14200 10.1325 4.15566e-08 +14300 14.0605 5.7171e-11 +14400 10.923 1.1035e-08 +14500 12.0989 1.53522e-09 +14600 13.7048 1.03818e-10 +14700 11.979 1.87712e-09 +14800 15.183 8.69788e-12 +14900 13.4375 1.62559e-10 +15000 16.1039 1.85607e-12 +15100 12.0437 1.68418e-09 +15200 15.2406 7.89702e-12 +15300 13.3155 1.99475e-10 +15400 14.1085 5.27439e-11 +15500 15.9981 2.2163e-12 +15600 12.3124 1.07295e-09 +15700 12.5759 6.89709e-10 +15800 12.7314 5.31345e-10 +15900 10.8203 1.31097e-08 +16000 12.2154 1.26273e-09 +16100 12.0466 1.67587e-09 +16200 12.3865 9.47579e-10 +16300 17.6886 1.30053e-13 +16400 14.8716 1.46645e-11 +16500 18.3459 4.31816e-14 +16600 14.1608 4.83127e-11 +16700 11.2656 6.21163e-09 +16800 14.3914 3.28147e-11 +16900 12.057 1.64698e-09 +17000 11.4192 4.80098e-09 +17100 13.3566 1.86185e-10 +17200 14.2158 4.40589e-11 +17300 17.9236 8.76957e-14 +17400 11.3909 5.03425e-09 +17500 15.8121 3.02773e-12 +17600 12.3832 9.52947e-10 +17700 15.8258 2.95913e-12 +17800 11.156 7.46449e-09 +17900 14.4731 2.86147e-11 +18000 10.5847 1.94648e-08 +18100 10.2476 3.42585e-08 +18200 12.2936 1.10736e-09 +18300 13.7149 1.02078e-10 +18400 12.4881 7.99086e-10 +18500 13.77 9.30649e-11 +18600 10.6531 1.7353e-08 +18700 17.7966 1.08502e-13 +18800 16.4275 1.0785e-12 +18900 12.2474 1.19656e-09 +19000 13.242 2.25622e-10 +19100 12.3459 1.01446e-09 +19200 13.9165 7.27869e-11 +19300 15.4222 5.82326e-12 +19400 14.4554 2.94741e-11 +19500 14.6118 2.2674e-11 +19600 12.581 6.8386e-10 +19700 9.38601 1.45359e-07 +19800 10.5079 2.21397e-08 +19900 11.9607 1.93571e-09 +20000 12.8171 4.60197e-10 +20100 12.8901 4.07178e-10 +20200 10.2086 3.65759e-08 +20300 11.8116 2.48557e-09 +20400 11.3036 5.82805e-09 +20500 10.6227 1.8261e-08 +20600 14.3488 3.52492e-11 +20700 13.0543 3.09153e-10 +20800 13.2265 2.31589e-10 +20900 14.7795 1.71151e-11 +21000 10.0153 5.05851e-08 +21100 13.8624 7.96959e-11 +21200 14.6835 2.01058e-11 +21300 12.0178 1.75878e-09 +21400 13.3473 1.89098e-10 +21500 14.8577 1.50108e-11 +21600 12.1971 1.30192e-09 +21700 11.6916 3.04002e-09 +21800 12.8467 4.3792e-10 +21900 12.4971 7.87208e-10 +22000 16.4565 1.02729e-12 +22100 13.6296 1.17776e-10 +22200 16.4725 1.00019e-12 +22300 12.1739 1.35371e-09 +22400 17.5792 1.5626e-13 +22500 14.2532 4.13781e-11 +22600 7.16295 6.05214e-06 +22700 13.956 6.81191e-11 +22800 15.4938 5.16422e-12 +22900 12.7012 5.58975e-10 +23000 15.6536 3.94981e-12 +23100 12.5432 7.28558e-10 +23200 13.5042 1.45356e-10 +23300 16.7709 6.06279e-13 +23400 15.7967 3.10718e-12 +23500 12.7934 4.78859e-10 +23600 13.9694 6.66055e-11 +23700 14.6341 2.18421e-11 +23800 13.8486 8.1571e-11 +23900 14.0802 5.53051e-11 +24000 14.5028 2.72231e-11 +24100 13.0165 3.29375e-10 +24200 12.9267 3.82893e-10 +24300 13.5374 1.37476e-10 +24400 13.1802 2.50297e-10 +24500 11.4964 4.21776e-09 +24600 13.8154 8.62391e-11 +24700 14.3307 3.6333e-11 +24800 13.4658 1.55005e-10 +24900 12.6899 5.69673e-10 +25000 11.6842 3.07767e-09 +25100 14.3425 3.56196e-11 +25200 14.3212 3.69199e-11 +25300 15.2802 7.38997e-12 +25400 13.0653 3.03469e-10 +25500 16.7346 6.44339e-13 +25600 14.5342 2.58254e-11 +25700 15.3564 6.50253e-12 +25800 12.6579 6.01068e-10 +25900 10.3301 2.98325e-08 +26000 20.0167 2.61922e-15 +26100 9.86597 6.49823e-08 +26200 15.0345 1.11584e-11 +26300 11.706 2.96745e-09 +26400 13.3625 1.84343e-10 +26500 8.14164 1.17205e-06 +26600 12.6475 6.11602e-10 +26700 12.2936 1.10747e-09 +26800 12.5674 6.99634e-10 +26900 13.5884 1.26212e-10 +27000 13.7866 9.05028e-11 +27100 12.7189 5.42637e-10 +27200 10.3578 2.84802e-08 +27300 9.78406 7.45542e-08 +27400 12.1178 1.48714e-09 +27500 13.0802 2.96001e-10 +27600 12.1162 1.49128e-09 +27700 16.5234 9.18258e-13 +27800 11.3099 5.76692e-09 +27900 13.545 1.35726e-10 +28000 13.5903 1.25804e-10 +28100 12.3845 9.50729e-10 +28200 13.0198 3.27533e-10 +28300 11.1855 7.10519e-09 +28400 13.007 3.34665e-10 +28500 12.4458 8.57958e-10 +28600 13.9167 7.27671e-11 +28700 11.4611 4.47493e-09 +28800 9.5488 1.10624e-07 +28900 12.5579 7.10889e-10 +29000 12.3632 9.85387e-10 +29100 14.1978 4.54082e-11 +29200 14.719 1.89417e-11 +29300 14.9128 1.36867e-11 +29400 11.8217 2.4438e-09 +29500 13.4808 1.51171e-10 +29600 12.3655 9.81534e-10 +29700 16.3407 1.2475e-12 +29800 12.394 9.35708e-10 +29900 14.2994 3.82935e-11 +30000 13.6872 1.06925e-10 +30100 12.4618 8.35153e-10 +30200 12.4267 8.8576e-10 +30300 11.7385 2.80984e-09 +30400 10.3458 2.90573e-08 +30500 13.0049 3.35831e-10 +30600 11.2606 6.26407e-09 +30700 14.0061 6.26342e-11 +30800 13.6467 1.14436e-10 +30900 13.2753 2.13364e-10 +31000 13.6254 1.18599e-10 +31100 12.5696 6.97039e-10 +31200 11.4166 4.82177e-09 +31300 12.4472 8.55918e-10 +31400 14.6211 2.23234e-11 +31500 12.9811 3.49547e-10 +31600 11.8947 2.16236e-09 +31700 14.66 2.0913e-11 +31800 12.778 4.91361e-10 +31900 13.7302 9.94796e-11 +32000 13.6195 1.19784e-10 +32100 12.1261 1.4667e-09 +32200 11.6024 3.53072e-09 +32300 11.919 2.07592e-09 +32400 13.3531 1.87264e-10 +32500 13.647 1.14389e-10 +32600 14.5289 2.60579e-11 +32700 12.0731 1.60305e-09 +32800 13.341 1.91115e-10 +32900 11.3853 5.08169e-09 +33000 11.2403 6.4811e-09 +33100 11.6427 3.29951e-09 +33200 12.5628 7.05048e-10 +33300 13.8614 7.98335e-11 +33400 13.7602 9.46053e-11 +33500 13.0182 3.28425e-10 +33600 10.8276 1.29507e-08 +33700 10.5096 2.20746e-08 +33800 11.5723 3.71316e-09 +33900 11.8209 2.44718e-09 +34000 12.3198 1.05976e-09 +34100 13.8364 8.32572e-11 +34200 14.3537 3.49609e-11 +34300 13.9298 7.11809e-11 +34400 13.2453 2.24409e-10 +34500 12.7077 5.52937e-10 +34600 12.0502 1.6659e-09 +34700 10.334 2.96382e-08 +34800 13.8162 8.61168e-11 +34900 11.1987 6.94931e-09 +35000 11.9091 2.11058e-09 +35100 12.922 3.85973e-10 +35200 14.4931 2.76682e-11 +35300 12.415 9.03386e-10 +35400 14.4435 3.00692e-11 +35500 11.1763 7.21493e-09 +35600 13.9591 6.7763e-11 +35700 8.78491 3.98415e-07 +35800 18.2378 5.17679e-14 +35900 14.5678 2.44129e-11 +36000 13.5796 1.2808e-10 +36100 14.2128 4.42823e-11 +36200 13.6765 1.08863e-10 +36300 13.4145 1.68959e-10 +36400 13.6532 1.13204e-10 +36500 12.1181 1.48656e-09 +36600 11.576 3.6903e-09 +36700 13.742 9.75409e-11 +36800 15.4043 6.00118e-12 +36900 10.6998 1.6046e-08 +37000 12.5736 6.92307e-10 +37100 10.7606 1.4491e-08 +37200 14.5357 2.57612e-11 +37300 11.7835 2.60565e-09 +37400 13.558 1.32795e-10 +37500 12.1048 1.51999e-09 +37600 14.7053 1.93842e-11 +37700 16.0293 2.10345e-12 +37800 13.7173 1.01656e-10 +37900 13.8303 8.41054e-11 +38000 11.0599 8.77065e-09 +38100 12.4186 8.97963e-10 +38200 13.9858 6.48027e-11 +38300 15.1787 8.76129e-12 +38400 14.366 3.42474e-11 +38500 9.77858 7.52426e-08 +38600 13.3057 2.02781e-10 +38700 12.2048 1.28523e-09 +38800 15.5311 4.85102e-12 +38900 12.5399 7.32583e-10 +39000 12.6162 6.44636e-10 +39100 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+468400 10.3358 2.95495e-08 +468500 14.2188 4.38348e-11 +468600 13.7721 9.27431e-11 +468700 13.7524 9.58445e-11 +468800 12.9556 3.64775e-10 +468900 15.6784 3.78924e-12 +469000 14.678 2.02929e-11 +469100 15.4264 5.78279e-12 +469200 13.395 1.74554e-10 +469300 13.2556 2.20557e-10 +469400 10.8105 1.33271e-08 +469500 11.0537 8.8623e-09 +469600 13.2353 2.28203e-10 +469700 14.8503 1.5198e-11 +469800 16.318 1.29589e-12 +469900 17.9529 8.34779e-14 +470000 14.8563 1.50457e-11 +470100 12.6399 6.19473e-10 +470200 10.1335 4.14885e-08 +470300 12.2991 1.09719e-09 +470400 12.0648 1.62558e-09 +470500 10.5782 1.96779e-08 +470600 14.8157 1.61052e-11 +470700 10.9784 1.00558e-08 +470800 14.5453 2.5352e-11 +470900 15.5394 4.78373e-12 +471000 12.5763 6.89201e-10 +471100 11.3698 5.21578e-09 +471200 14.5896 2.35358e-11 +471300 11.7427 2.7902e-09 +471400 11.9968 1.82196e-09 +471500 11.6552 3.23107e-09 +471600 12.6834 5.75912e-10 +471700 22.8856 2.12919e-17 +471800 14.5221 2.63558e-11 +471900 12.6195 6.41055e-10 +472000 10.2096 3.65125e-08 +472100 12.2564 1.17876e-09 +472200 13.925 7.17586e-11 +472300 13.6338 1.16956e-10 +472400 9.90941 6.0416e-08 +472500 12.5165 7.61919e-10 +472600 12.7293 5.33234e-10 +472700 13.5428 1.3623e-10 +472800 14.6261 2.21376e-11 +472900 11.3788 5.13725e-09 +473000 12.3104 1.07658e-09 +473100 13.0135 3.31013e-10 +473200 7.60612 2.87782e-06 +473300 14.036 5.95625e-11 +473400 12.6353 6.24241e-10 +473500 12.2896 1.11487e-09 +473600 10.6081 1.87148e-08 +473700 13.8041 8.7895e-11 +473800 11.9323 2.03008e-09 +473900 10.4162 2.58214e-08 +474000 11.9125 2.09878e-09 +474100 15.5127 5.00304e-12 +474200 9.36469 1.50652e-07 +474300 11.1347 7.73606e-09 +474400 9.57029 1.06708e-07 +474500 14.3789 3.3512e-11 +474600 12.2592 1.17318e-09 +474700 14.9895 1.20328e-11 +474800 12.5996 6.62798e-10 +474900 12.0583 1.64335e-09 +475000 14.9866 1.20923e-11 +475100 14.4187 3.13475e-11 +475200 12.2775 1.13764e-09 +475300 14.5166 2.65989e-11 +475400 14.0545 5.77475e-11 +475500 15.5448 4.74055e-12 +475600 13.1896 2.46376e-10 +475700 13.1706 2.54352e-10 +475800 12.3471 1.01228e-09 +475900 9.5921 1.02874e-07 +476000 12.2552 1.18103e-09 +476100 10.2451 3.44046e-08 +476200 12.4405 8.6551e-10 +476300 11.6654 3.17645e-09 +476400 12.2898 1.11443e-09 +476500 13.8331 8.37126e-11 +476600 14.5013 2.72917e-11 +476700 12.3865 9.47662e-10 +476800 11.6548 3.23353e-09 +476900 13.7152 1.02031e-10 +477000 15.5294 4.86504e-12 +477100 11.7257 2.87107e-09 +477200 12.1765 1.34771e-09 +477300 13.7813 9.13174e-11 +477400 15.4357 5.69282e-12 +477500 11.3971 4.98164e-09 +477600 15.2262 8.08969e-12 +477700 12.329 1.04362e-09 +477800 16.2218 1.52289e-12 +477900 13.9131 7.32005e-11 +478000 14.0938 5.40641e-11 +478100 14.731 1.85648e-11 +478200 12.4018 9.23679e-10 +478300 13.87 7.86941e-11 +478400 12.1579 1.39051e-09 +478500 11.5659 3.75373e-09 +478600 10.5261 2.14731e-08 +478700 12.4926 7.93117e-10 +478800 12.0917 1.5538e-09 +478900 13.1391 2.68128e-10 +479000 10.7258 1.5361e-08 +479100 15.5515 4.68786e-12 +479200 11.5101 4.12179e-09 +479300 13.0056 3.35438e-10 +479400 10.1089 4.32334e-08 +479500 14.336 3.60147e-11 +479600 11.1006 8.19232e-09 +479700 13.498 1.46861e-10 +479800 12.3225 1.05497e-09 +479900 14.5987 2.31783e-11 +480000 15.1603 9.03629e-12 +480100 12.6154 6.45462e-10 +480200 13.2622 2.1811e-10 +480300 13.3127 2.00399e-10 +480400 12.2202 1.25246e-09 +480500 11.2695 6.17135e-09 +480600 14.0955 5.39101e-11 +480700 14.3142 3.73529e-11 +480800 12.3854 9.4941e-10 +480900 13.4814 1.51004e-10 +481000 12.0765 1.59389e-09 +481100 12.7766 4.92587e-10 +481200 14.3456 3.54349e-11 +481300 12.832 4.48879e-10 +481400 13.8939 7.55999e-11 +481500 15.8715 2.74077e-12 +481600 20.1362 2.14328e-15 +481700 13.012 3.31895e-10 +481800 12.3163 1.06611e-09 +481900 8.66307 4.88755e-07 +482000 13.2564 2.20265e-10 +482100 13.4729 1.5319e-10 +482200 14.415 3.15454e-11 +482300 15.9006 2.61026e-12 +482400 13.899 7.49536e-11 +482500 15.0015 1.17931e-11 +482600 12.558 7.10722e-10 +482700 14.0237 6.08027e-11 +482800 13.628 1.18091e-10 +482900 13.57 1.30166e-10 +483000 12.2974 1.10032e-09 +483100 10.9669 1.0252e-08 +483200 10.4139 2.59201e-08 +483300 12.3166 1.06551e-09 +483400 11.5195 4.05719e-09 +483500 12.5869 6.77069e-10 +483600 12.3805 9.57264e-10 +483700 15.2045 8.39019e-12 +483800 13.937 7.0325e-11 +483900 9.97279 5.4323e-08 +484000 12.0358 1.70638e-09 +484100 10.1765 3.86002e-08 +484200 15.928 2.49278e-12 +484300 16.518 9.26679e-13 +484400 14.1703 4.75538e-11 +484500 13.239 2.26765e-10 +484600 12.5185 7.59362e-10 +484700 11.2127 6.78803e-09 +484800 12.5083 7.72558e-10 +484900 11.7761 2.63811e-09 +485000 13.1604 2.58743e-10 +485100 10.4119 2.60077e-08 +485200 11.5915 3.5956e-09 +485300 25.5507 2.43616e-19 +485400 14.7272 1.86827e-11 +485500 13.9718 6.63385e-11 +485600 15.1717 8.86475e-12 +485700 14.7445 1.81509e-11 +485800 10.5873 1.93784e-08 +485900 14.3516 3.50825e-11 +486000 14.1134 5.2311e-11 +486100 13.5954 1.24725e-10 +486200 13.9875 6.46139e-11 +486300 12.1096 1.50784e-09 +486400 12.835 4.46563e-10 +486500 13.8676 7.90063e-11 +486600 9.4027 1.41345e-07 +486700 12.2022 1.29089e-09 +486800 16.3098 1.31389e-12 +486900 14.3021 3.81215e-11 +487000 13.1326 2.7111e-10 +487100 13.807 8.74673e-11 +487200 14.3983 3.24379e-11 +487300 13.1165 2.78505e-10 +487400 13.073 2.99569e-10 +487500 12.3121 1.0736e-09 +487600 17.1336 3.29942e-13 +487700 14.1816 4.66591e-11 +487800 12.8266 4.52936e-10 +487900 14.9112 1.37234e-11 +488000 11.6825 3.08672e-09 +488100 15.8649 2.77134e-12 +488200 16.1193 1.80867e-12 +488300 13.3457 1.89624e-10 +488400 14.3532 3.49891e-11 +488500 12.6365 6.23009e-10 +488600 8.89284 3.32438e-07 +488700 14.1181 5.19036e-11 +488800 14.1709 4.75031e-11 +488900 13.9966 6.36322e-11 +489000 12.6196 6.40955e-10 +489100 12.3619 9.87529e-10 +489200 11.6765 3.11776e-09 +489300 11.3668 5.24162e-09 +489400 13.3789 1.79336e-10 +489500 11.4675 4.42731e-09 +489600 14.6139 2.2593e-11 +489700 9.74579 7.94961e-08 +489800 14.2653 4.05473e-11 +489900 15.47 5.37481e-12 +490000 13.3898 1.76087e-10 +490100 11.0426 9.02864e-09 +490200 14.5011 2.7301e-11 +490300 14.4506 2.97152e-11 +490400 13.7296 9.95904e-11 +490500 14.0052 6.27285e-11 +490600 11.2309 6.58395e-09 +490700 13.0068 3.34797e-10 +490800 12.2981 1.09907e-09 +490900 15.8197 2.98961e-12 +491000 14.4199 3.12855e-11 +491100 12.4428 8.62196e-10 +491200 12.4385 8.6842e-10 +491300 14.1998 4.52572e-11 +491400 9.99494 5.23411e-08 +491500 14.8034 1.64417e-11 +491600 25.0411 5.72774e-19 +491700 9.99288 5.25227e-08 +491800 10.4293 2.52573e-08 +491900 14.9951 1.192e-11 +492000 10.9268 1.09655e-08 +492100 13.2798 2.11764e-10 +492200 10.4077 2.61929e-08 +492300 13.2547 2.20885e-10 +492400 9.56726 1.07251e-07 +492500 11.3491 5.39997e-09 +492600 15.4018 6.0258e-12 +492700 14.4867 2.79671e-11 +492800 10.9852 9.9409e-09 +492900 13.3868 1.76974e-10 +493000 15.6013 4.31205e-12 +493100 14.0489 5.82884e-11 +493200 14.6135 2.26087e-11 +493300 11.6439 3.2929e-09 +493400 13.8881 7.63409e-11 +493500 13.789 9.01453e-11 +493600 12.1241 1.47154e-09 +493700 12.3309 1.0403e-09 +493800 14.1108 5.25437e-11 +493900 13.1342 2.70366e-10 +494000 14.5346 2.58086e-11 +494100 11.5736 3.70538e-09 +494200 12.7006 5.59549e-10 +494300 12.0926 1.55142e-09 +494400 11.1698 7.29469e-09 +494500 14.2425 4.21298e-11 +494600 14.9571 1.27055e-11 +494700 13.464 1.55497e-10 +494800 14.7517 1.79319e-11 +494900 13.7953 8.92017e-11 +495000 14.0274 6.04278e-11 +495100 11.9952 1.82691e-09 +495200 11.7659 2.68382e-09 +495300 15.8745 2.72676e-12 +495400 11.4113 4.86428e-09 +495500 14.0405 5.91226e-11 +495600 14.3165 3.7208e-11 +495700 13.3051 2.02971e-10 +495800 11.8857 2.19494e-09 +495900 12.5284 7.46841e-10 +496000 13.553 1.33931e-10 +496100 13.9624 6.73916e-11 +496200 11.7261 2.86911e-09 +496300 13.1702 2.54516e-10 +496400 12.3507 1.00635e-09 +496500 14.0984 5.36476e-11 +496600 13.6301 1.17668e-10 +496700 11.8523 2.32143e-09 +496800 12.9844 3.47609e-10 +496900 10.7852 1.39037e-08 +497000 13.5554 1.33382e-10 +497100 10.6739 1.67594e-08 +497200 14.5496 2.51663e-11 +497300 14.7804 1.70879e-11 +497400 13.6256 1.1856e-10 +497500 13.9456 6.93164e-11 +497600 11.0053 9.61243e-09 +497700 14.5779 2.39993e-11 +497800 11.2655 6.21198e-09 +497900 12.1097 1.50762e-09 +498000 8.86188 3.50157e-07 +498100 11.2227 6.67528e-09 +498200 12.8979 4.01852e-10 +498300 12.5363 7.37088e-10 +498400 14.9228 1.34576e-11 +498500 12.7468 5.17784e-10 +498600 13.4755 1.52518e-10 +498700 10.823 1.30501e-08 +498800 13.5448 1.35776e-10 +498900 12.3468 1.01295e-09 +499000 12.1933 1.31027e-09 +499100 13.5151 1.42716e-10 +499200 11.8523 2.32169e-09 +499300 12.3421 1.02092e-09 +499400 12.4579 8.40725e-10 +499500 11.5835 3.64444e-09 +499600 13.4534 1.5828e-10 +499700 10.823 1.30496e-08 +499800 11.3326 5.55127e-09 +499900 14.9441 1.29851e-11 +500000 13.4212 1.67065e-10 diff --git a/examples/USER/fep/CH4-CF4/bar10/in.bar10.lmp b/examples/USER/fep/CH4-CF4/bar10/in.bar10.lmp index c00a838c46..8ebe6bfe81 100644 --- a/examples/USER/fep/CH4-CF4/bar10/in.bar10.lmp +++ b/examples/USER/fep/CH4-CF4/bar10/in.bar10.lmp @@ -32,28 +32,24 @@ pair_coeff 4 4 lj/cut/coul/long 0.0000 1.0000 # Hw Hw pair_coeff 4 5 lj/cut/coul/long 0.0000 1.7792 # Hw Ow pair_coeff 5 5 lj/cut/coul/long 0.1554 3.1655 # Ow Ow -variable nsteps equal 500000 -variable nprint equal ${nsteps}/500 -variable ndump equal ${nsteps}/100 -# variable nrestart equal ${nsteps}/10 - variable temp equal 300.0 variable press equal 1.0 neighbor 2.0 bin -timestep 2.0 +timestep 1.0 velocity all create ${temp} 12345 -thermo_style multi -thermo ${nprint} +fix SHAKE all shake 0.0001 20 0 b 3 a 4 -fix fSHAKE all shake 0.0001 20 ${nprint} b 3 a 4 +fix NPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 500 -fix fNPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 500 +thermo_style custom step cpu etotal ke pe evdwl ecoul elong temp press vol density +thermo 1000 run 200000 + reset_timestep 0 variable dlambda equal 1.0 @@ -62,28 +58,19 @@ variable dqC equal -0.24*v_dlambda+0.48*(1.0-v_dlambda) variable dqH equal 0.06*v_dlambda variable dqF equal -0.12*(1.0-v_dlambda) -compute cFEP all fep ${temp} & +compute FEP all fep ${temp} & pair lj/cut/coul/long/soft lambda 2 4*5 v_dlambda & pair lj/cut/coul/long/soft lambda 3 4*5 v_minusdl & atom charge 1 v_dqC & atom charge 2 v_dqH & atom charge 3 v_dqF -fix fFEP all ave/time 1 1 100 c_cFEP[1] c_cFEP[2] file bar10.lmp +fix FEP all ave/time 1 1 100 c_FEP[1] c_FEP[2] file bar10.fep +dump TRAJ all custom 5000 dump.lammpstrj id mol type element xu yu zu +dump_modify TRAJ element C H F H O -# compute cRDF all rdf 100 1 1 -# fix fRDF all ave/time 20 100 ${nsteps} c_cRDF file rdf.lammps mode vector - -# compute cMSD all msd -# fix fMSD all ave/time 1 1 ${ndump} c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps - -dump dCONF all custom ${ndump} dump.lammpstrj id mol type element x y z ix iy iz -dump_modify dCONF element C H F H O - -# restart ${nrestart} restart.*.lmp - -run ${nsteps} +run 500000 # write_restart restart.*.lmp write_data data.*.lmp diff --git a/examples/USER/fep/CH4-CF4/bar10/log.lammps b/examples/USER/fep/CH4-CF4/bar10/log.lammps index b3f7a23d12..e2f60b8b70 100644 --- a/examples/USER/fep/CH4-CF4/bar10/log.lammps +++ b/examples/USER/fep/CH4-CF4/bar10/log.lammps @@ -1,4 +1,6 @@ -LAMMPS (11 Nov 2013) +LAMMPS (29 Oct 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/lammps/src/comm.cpp:94) + using 1 OpenMP thread(s) per MPI task # created by fftool units real @@ -10,23 +12,34 @@ angle_style harmonic special_bonds lj/coul 0.0 0.0 0.5 read_data data.1.lmp - 1 = max bonds/atom - 28 = max angles/atom - orthogonal box = (-13.4438 -13.4438 -13.4438) to (13.4438 13.4438 13.4438) - 2 by 2 by 2 MPI processor grid +Reading data file ... + orthogonal box = (-13.443762 -13.443762 -13.443762) to (13.443762 13.443762 13.443762) + 2 by 2 by 3 MPI processor grid + reading atoms ... 1089 atoms + scanning bonds ... + 1 = max bonds/atom + scanning angles ... + 28 = max angles/atom + reading bonds ... 728 bonds + reading angles ... 388 angles - 8 = max # of 1-2 neighbors - 7 = max # of 1-3 neighbors - 7 = max # of 1-4 neighbors - 8 = max # of special neighbors +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0.5 + special bond factors coul: 0 0 0.5 + 8 = max # of 1-2 neighbors + 7 = max # of 1-3 neighbors + 7 = max # of 1-4 neighbors + 8 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_data CPU = 0.016 seconds # read_restart restart.*.lmp # reset_timestep 0 pair_style hybrid lj/cut/coul/long 10.0 10.0 lj/cut/coul/long/soft 1 0.5 10.0 10.0 10.0 pair_modify tail yes -kspace_style pppm 1.0e-4 +kspace_style pppm 1.0e-5 pair_coeff 1 1 none # CF-C CF-C pair_coeff 1 2 none # CF-C HD- @@ -44,13 +57,6 @@ pair_coeff 4 4 lj/cut/coul/long 0.0000 1.0000 # Hw Hw pair_coeff 4 5 lj/cut/coul/long 0.0000 1.7792 # Hw Ow pair_coeff 5 5 lj/cut/coul/long 0.1554 3.1655 # Ow Ow -variable nsteps equal 500000 -variable nprint equal ${nsteps}/500 -variable nprint equal 500000/500 -variable ndump equal ${nsteps}/100 -variable ndump equal 500000/100 -# variable nrestart equal ${nsteps}/10 - variable temp equal 300.0 variable press equal 1.0 @@ -61,1867 +67,350 @@ timestep 2.0 velocity all create ${temp} 12345 velocity all create 300 12345 -thermo_style multi -thermo ${nprint} +fix SHAKE all shake 0.0001 20 10000 b 3 a 4 + 0 = # of size 2 clusters + 0 = # of size 3 clusters + 0 = # of size 4 clusters + 360 = # of frozen angles + find clusters CPU = 0.001 seconds + +fix NPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 500 +fix NPT all npt temp 300 ${temp} 100 iso ${press} ${press} 500 +fix NPT all npt temp 300 300 100 iso ${press} ${press} 500 +fix NPT all npt temp 300 300 100 iso 1 ${press} 500 +fix NPT all npt temp 300 300 100 iso 1 1 500 + +thermo_style custom step cpu etotal ke pe evdwl ecoul elong temp press vol density thermo 1000 -fix fSHAKE all shake 0.0001 20 ${nprint} b 3 a 4 -fix fSHAKE all shake 0.0001 20 1000 b 3 a 4 - 0 = # of size 2 clusters - 0 = # of size 3 clusters - 0 = # of size 4 clusters - 360 = # of frozen angles - -fix fNPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 500 -fix fNPT all npt temp 300 ${temp} 100 iso ${press} ${press} 500 -fix fNPT all npt temp 300 300 100 iso ${press} ${press} 500 -fix fNPT all npt temp 300 300 100 iso 1 ${press} 500 -fix fNPT all npt temp 300 300 100 iso 1 1 500 - run 200000 PPPM initialization ... - G vector (1/distance) = 0.270213 - grid = 15 15 15 + using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339) + G vector (1/distance) = 0.30693002 + grid = 24 24 24 stencil order = 5 - estimated absolute RMS force accuracy = 0.0169198 - estimated relative force accuracy = 5.09535e-05 - using double precision FFTs - 3d grid and FFT values/proc = 2744 512 -SHAKE stats (type/ave/delta) on step 0 - 3 1 1.80042e-05 - 4 109.47 0.00132295 -Memory usage per processor = 9.96558 Mbytes ----------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- -TotEng = 781.8892 KinEng = 972.9364 Temp = 448.3516 -PotEng = -191.0472 E_bond = 0.0000 E_angle = 0.1880 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -201.6450 -E_coul = 19444.9028 E_long = -19434.4930 Press = 1337.1091 -Volume = 19438.0383 -SHAKE stats (type/ave/delta) on step 1000 - 3 0.999979 4.83943e-06 - 4 109.47 0.000411401 ----------------- Step 1000 ----- CPU = 2.7195 (sec) ---------------- -TotEng = -3359.2977 KinEng = 634.3690 Temp = 292.3320 -PotEng = -3993.6667 E_bond = 0.1676 E_angle = 0.4776 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.3729 -E_coul = 14907.3367 E_long = -19660.0215 Press = -194.8956 -Volume = 11599.5087 -SHAKE stats (type/ave/delta) on step 2000 - 3 1.00001 4.78855e-06 - 4 109.47 0.000611646 ----------------- Step 2000 ----- CPU = 5.6957 (sec) ---------------- -TotEng = -3312.3245 KinEng = 660.9496 Temp = 304.5809 -PotEng = -3973.2741 E_bond = 0.4488 E_angle = 2.7397 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.8672 -E_coul = 14919.7742 E_long = -19659.1039 Press = 515.4112 -Volume = 10911.7879 -SHAKE stats (type/ave/delta) on step 3000 - 3 1.00008 4.95417e-06 - 4 109.47 0.00052802 ----------------- Step 3000 ----- CPU = 8.7564 (sec) ---------------- -TotEng = -3322.2583 KinEng = 673.6406 Temp = 310.4292 -PotEng = -3995.8990 E_bond = 0.9807 E_angle = 3.6333 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.7398 -E_coul = 14919.4990 E_long = -19658.7518 Press = -160.0809 -Volume = 10904.8340 -SHAKE stats (type/ave/delta) on step 4000 - 3 1.00001 3.90545e-06 - 4 109.47 0.000358856 ----------------- Step 4000 ----- CPU = 11.8341 (sec) ---------------- -TotEng = -3360.9800 KinEng = 656.2075 Temp = 302.3956 -PotEng = -4017.1875 E_bond = 0.7205 E_angle = 2.6968 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.5175 -E_coul = 14926.8384 E_long = -19658.9606 Press = -1217.1243 -Volume = 11085.0642 -SHAKE stats (type/ave/delta) on step 5000 - 3 0.999981 6.14132e-06 - 4 109.47 0.000584569 ----------------- Step 5000 ----- CPU = 14.9218 (sec) ---------------- -TotEng = -3374.0008 KinEng = 628.4450 Temp = 289.6020 -PotEng = -4002.4457 E_bond = 0.7254 E_angle = 0.8758 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 825.9974 -E_coul = 14829.3481 E_long = -19659.3925 Press = 1468.1582 -Volume = 10910.6480 -SHAKE stats (type/ave/delta) on step 6000 - 3 0.999989 1.24549e-05 - 4 109.47 0.000996146 ----------------- Step 6000 ----- CPU = 17.9880 (sec) ---------------- -TotEng = -3354.0121 KinEng = 643.3572 Temp = 296.4739 -PotEng = -3997.3693 E_bond = 0.3639 E_angle = 1.2765 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.2186 -E_coul = 14920.9515 E_long = -19658.1798 Press = -192.8495 -Volume = 10924.6964 -SHAKE stats (type/ave/delta) on step 7000 - 3 1 5.61872e-06 - 4 109.47 0.000519908 ----------------- Step 7000 ----- CPU = 21.0901 (sec) ---------------- -TotEng = -3375.4753 KinEng = 643.9825 Temp = 296.7621 -PotEng = -4019.4578 E_bond = 0.4190 E_angle = 2.2450 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.1543 -E_coul = 14892.2435 E_long = -19657.5196 Press = -434.1756 -Volume = 10996.9982 -SHAKE stats (type/ave/delta) on step 8000 - 3 1.00001 6.27828e-06 - 4 109.47 0.000656362 ----------------- Step 8000 ----- CPU = 24.1788 (sec) ---------------- -TotEng = -3411.6728 KinEng = 664.3406 Temp = 306.1435 -PotEng = -4076.0134 E_bond = 0.1564 E_angle = 1.4055 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.6333 -E_coul = 14787.1409 E_long = -19660.3494 Press = 749.9074 -Volume = 10717.8647 -SHAKE stats (type/ave/delta) on step 9000 - 3 0.999989 4.14681e-06 - 4 109.47 0.000396333 ----------------- Step 9000 ----- CPU = 27.3185 (sec) ---------------- -TotEng = -3405.9333 KinEng = 661.9407 Temp = 305.0376 -PotEng = -4067.8740 E_bond = 0.4537 E_angle = 2.1224 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.5471 -E_coul = 14819.5914 E_long = -19659.5887 Press = 416.2354 -Volume = 10636.7096 -SHAKE stats (type/ave/delta) on step 10000 - 3 0.999977 1.24804e-05 - 4 109.47 0.00172237 ----------------- Step 10000 ----- CPU = 30.4208 (sec) ---------------- -TotEng = -3369.7978 KinEng = 643.8602 Temp = 296.7057 -PotEng = -4013.6580 E_bond = 0.7087 E_angle = 0.7189 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.3908 -E_coul = 14846.5287 E_long = -19659.0051 Press = 1186.7676 -Volume = 10743.0165 -SHAKE stats (type/ave/delta) on step 11000 - 3 0.99991 5.13078e-06 - 4 109.47 0.000419065 ----------------- Step 11000 ----- CPU = 33.5270 (sec) ---------------- -TotEng = -3354.8445 KinEng = 653.1016 Temp = 300.9644 -PotEng = -4007.9461 E_bond = 0.4789 E_angle = 1.5895 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.0392 -E_coul = 14897.6793 E_long = -19660.7331 Press = 248.2972 -Volume = 10778.4171 -SHAKE stats (type/ave/delta) on step 12000 - 3 0.999909 4.34885e-06 - 4 109.47 0.000388002 ----------------- Step 12000 ----- CPU = 36.4861 (sec) ---------------- -TotEng = -3376.4589 KinEng = 660.1333 Temp = 304.2047 -PotEng = -4036.5922 E_bond = 0.1755 E_angle = 3.2604 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.1745 -E_coul = 14897.2442 E_long = -19658.4468 Press = -688.8358 -Volume = 10730.8393 -SHAKE stats (type/ave/delta) on step 13000 - 3 0.999954 5.84195e-06 - 4 109.47 0.000605231 ----------------- Step 13000 ----- CPU = 39.4102 (sec) ---------------- -TotEng = -3481.7363 KinEng = 625.6259 Temp = 288.3029 -PotEng = -4107.3622 E_bond = 0.9081 E_angle = 1.3961 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 813.3711 -E_coul = 14738.6114 E_long = -19661.6489 Press = 814.2649 -Volume = 10689.2075 -SHAKE stats (type/ave/delta) on step 14000 - 3 1.00011 6.53891e-06 - 4 109.47 0.000633106 ----------------- Step 14000 ----- CPU = 42.3196 (sec) ---------------- -TotEng = -3392.1222 KinEng = 632.4190 Temp = 291.4333 -PotEng = -4024.5412 E_bond = 0.6810 E_angle = 2.1256 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.4853 -E_coul = 14890.9763 E_long = -19658.8094 Press = -470.6538 -Volume = 11003.4069 -SHAKE stats (type/ave/delta) on step 15000 - 3 1.00005 1.00133e-05 - 4 109.47 0.000728749 ----------------- Step 15000 ----- CPU = 45.1702 (sec) ---------------- -TotEng = -3359.0639 KinEng = 657.7848 Temp = 303.1225 -PotEng = -4016.8487 E_bond = 0.4738 E_angle = 0.9952 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.1998 -E_coul = 14861.9066 E_long = -19661.4241 Press = 509.2130 -Volume = 10993.0681 -SHAKE stats (type/ave/delta) on step 16000 - 3 0.999949 7.59169e-06 - 4 109.47 0.000591131 ----------------- Step 16000 ----- CPU = 48.1019 (sec) ---------------- -TotEng = -3385.3242 KinEng = 663.6198 Temp = 305.8114 -PotEng = -4048.9440 E_bond = 1.3479 E_angle = 1.5583 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.2929 -E_coul = 14831.2636 E_long = -19659.4068 Press = 309.2336 -Volume = 10754.2707 -SHAKE stats (type/ave/delta) on step 17000 - 3 0.999951 7.44119e-06 - 4 109.47 0.000803376 ----------------- Step 17000 ----- CPU = 50.8940 (sec) ---------------- -TotEng = -3369.3847 KinEng = 671.1181 Temp = 309.2668 -PotEng = -4040.5029 E_bond = 0.2251 E_angle = 0.8086 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 800.9414 -E_coul = 14817.0096 E_long = -19659.4875 Press = 752.6288 -Volume = 10871.7853 -SHAKE stats (type/ave/delta) on step 18000 - 3 0.999952 5.52828e-06 - 4 109.47 0.00048863 ----------------- Step 18000 ----- CPU = 53.7277 (sec) ---------------- -TotEng = -3423.0823 KinEng = 615.0580 Temp = 283.4330 -PotEng = -4038.1403 E_bond = 0.6003 E_angle = 2.6786 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.0892 -E_coul = 14830.5545 E_long = -19660.0629 Press = 663.2937 -Volume = 10693.0531 -SHAKE stats (type/ave/delta) on step 19000 - 3 0.999997 4.13588e-06 - 4 109.47 0.000372481 ----------------- Step 19000 ----- CPU = 56.5586 (sec) ---------------- -TotEng = -3422.5265 KinEng = 630.2551 Temp = 290.4362 -PotEng = -4052.7816 E_bond = 0.7537 E_angle = 2.3380 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.5172 -E_coul = 14859.2657 E_long = -19660.6563 Press = -474.5220 -Volume = 10913.3813 -SHAKE stats (type/ave/delta) on step 20000 - 3 0.999948 1.20785e-05 - 4 109.47 0.00111824 ----------------- Step 20000 ----- CPU = 59.4477 (sec) ---------------- -TotEng = -3353.2953 KinEng = 640.2041 Temp = 295.0209 -PotEng = -3993.4993 E_bond = 0.5057 E_angle = 1.6210 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.5263 -E_coul = 14880.5457 E_long = -19660.6980 Press = 1211.8807 -Volume = 10639.9454 -SHAKE stats (type/ave/delta) on step 21000 - 3 0.999941 1.14491e-05 - 4 109.47 0.00142588 ----------------- Step 21000 ----- CPU = 62.2977 (sec) ---------------- -TotEng = -3362.5395 KinEng = 655.1027 Temp = 301.8865 -PotEng = -4017.6423 E_bond = 0.2962 E_angle = 1.3401 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.3295 -E_coul = 14935.1395 E_long = -19656.7475 Press = -1028.4481 -Volume = 10978.1874 -SHAKE stats (type/ave/delta) on step 22000 - 3 1.00001 5.21217e-06 - 4 109.47 0.000452261 ----------------- Step 22000 ----- CPU = 65.4058 (sec) ---------------- -TotEng = -3434.5652 KinEng = 617.7938 Temp = 284.6937 -PotEng = -4052.3590 E_bond = 0.3110 E_angle = 1.1585 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.3362 -E_coul = 14817.5206 E_long = -19659.6852 Press = 889.2786 -Volume = 10677.5120 -SHAKE stats (type/ave/delta) on step 23000 - 3 1.0001 4.16178e-06 - 4 109.47 0.000351314 ----------------- Step 23000 ----- CPU = 68.2484 (sec) ---------------- -TotEng = -3397.5448 KinEng = 626.1480 Temp = 288.5435 -PotEng = -4023.6928 E_bond = 1.2374 E_angle = 1.1930 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.5580 -E_coul = 14881.0880 E_long = -19659.7692 Press = -276.1409 -Volume = 11036.5325 -SHAKE stats (type/ave/delta) on step 24000 - 3 0.99993 8.30405e-06 - 4 109.47 0.000861133 ----------------- Step 24000 ----- CPU = 71.0297 (sec) ---------------- -TotEng = -3373.3279 KinEng = 653.6321 Temp = 301.2088 -PotEng = -4026.9600 E_bond = 0.2053 E_angle = 1.3598 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.6409 -E_coul = 14858.1373 E_long = -19660.3033 Press = 424.2772 -Volume = 10807.5005 -SHAKE stats (type/ave/delta) on step 25000 - 3 0.999845 8.19297e-06 - 4 109.47 0.000584404 ----------------- Step 25000 ----- CPU = 73.8280 (sec) ---------------- -TotEng = -3362.2883 KinEng = 644.7650 Temp = 297.1227 -PotEng = -4007.0533 E_bond = 0.7695 E_angle = 1.3129 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.5274 -E_coul = 14866.5024 E_long = -19658.1655 Press = 807.6837 -Volume = 10754.3122 -SHAKE stats (type/ave/delta) on step 26000 - 3 1.00007 6.04409e-06 - 4 109.47 0.000592977 ----------------- Step 26000 ----- CPU = 76.6580 (sec) ---------------- -TotEng = -3371.1543 KinEng = 674.7966 Temp = 310.9619 -PotEng = -4045.9509 E_bond = 0.3226 E_angle = 1.6138 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 798.8841 -E_coul = 14814.8336 E_long = -19661.6050 Press = 512.3227 -Volume = 10994.8851 -SHAKE stats (type/ave/delta) on step 27000 - 3 1.00008 6.22107e-06 - 4 109.47 0.000661663 ----------------- Step 27000 ----- CPU = 79.5069 (sec) ---------------- -TotEng = -3398.5149 KinEng = 646.2592 Temp = 297.8112 -PotEng = -4044.7742 E_bond = 0.3819 E_angle = 1.7328 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.0040 -E_coul = 14837.3870 E_long = -19660.2799 Press = 219.7852 -Volume = 10951.5101 -SHAKE stats (type/ave/delta) on step 28000 - 3 1.00009 3.94865e-06 - 4 109.47 0.000357914 ----------------- Step 28000 ----- CPU = 82.2648 (sec) ---------------- -TotEng = -3425.1194 KinEng = 611.2416 Temp = 281.6743 -PotEng = -4036.3611 E_bond = 0.5143 E_angle = 0.7171 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.6345 -E_coul = 14854.7733 E_long = -19659.0003 Press = -221.8344 -Volume = 11018.7544 -SHAKE stats (type/ave/delta) on step 29000 - 3 1.00007 8.10453e-06 - 4 109.47 0.000608193 ----------------- Step 29000 ----- CPU = 85.0833 (sec) ---------------- -TotEng = -3400.6239 KinEng = 655.8518 Temp = 302.2317 -PotEng = -4056.4757 E_bond = 0.5041 E_angle = 1.6246 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 807.0605 -E_coul = 14794.8521 E_long = -19660.5170 Press = 889.9564 -Volume = 10842.1129 -SHAKE stats (type/ave/delta) on step 30000 - 3 0.999998 9.93424e-06 - 4 109.47 0.000938692 ----------------- Step 30000 ----- CPU = 87.9310 (sec) ---------------- -TotEng = -3323.4643 KinEng = 703.3099 Temp = 324.1015 -PotEng = -4026.7742 E_bond = 0.2571 E_angle = 2.1462 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.5408 -E_coul = 14880.0502 E_long = -19660.7686 Press = -170.0988 -Volume = 11013.4239 -SHAKE stats (type/ave/delta) on step 31000 - 3 0.999947 5.94319e-06 - 4 109.47 0.000520845 ----------------- Step 31000 ----- CPU = 90.7144 (sec) ---------------- -TotEng = -3322.2049 KinEng = 669.9728 Temp = 308.7390 -PotEng = -3992.1777 E_bond = 0.9276 E_angle = 2.4041 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.8530 -E_coul = 14949.4230 E_long = -19661.7854 Press = -425.7708 -Volume = 10913.0815 -SHAKE stats (type/ave/delta) on step 32000 - 3 0.99999 7.76178e-06 - 4 109.47 0.000606371 ----------------- Step 32000 ----- CPU = 93.6085 (sec) ---------------- -TotEng = -3337.5915 KinEng = 670.1502 Temp = 308.8207 -PotEng = -4007.7417 E_bond = 0.3445 E_angle = 2.0300 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 811.3868 -E_coul = 14837.7561 E_long = -19659.2592 Press = 1452.2443 -Volume = 10701.4652 -SHAKE stats (type/ave/delta) on step 33000 - 3 1.00001 7.49351e-06 - 4 109.47 0.0004893 ----------------- Step 33000 ----- CPU = 96.5253 (sec) ---------------- -TotEng = -3400.6586 KinEng = 636.0462 Temp = 293.1048 -PotEng = -4036.7048 E_bond = 0.4366 E_angle = 1.7540 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.7182 -E_coul = 14832.3071 E_long = -19659.9208 Press = 697.7765 -Volume = 10774.5456 -SHAKE stats (type/ave/delta) on step 34000 - 3 1.00004 4.51531e-06 - 4 109.47 0.00040154 ----------------- Step 34000 ----- CPU = 99.3757 (sec) ---------------- -TotEng = -3359.4090 KinEng = 651.5619 Temp = 300.2548 -PotEng = -4010.9709 E_bond = 0.3152 E_angle = 0.9794 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.3133 -E_coul = 14895.1150 E_long = -19658.6938 Press = 52.4465 -Volume = 10915.2432 -SHAKE stats (type/ave/delta) on step 35000 - 3 0.999984 3.78364e-06 - 4 109.47 0.00041851 ----------------- Step 35000 ----- CPU = 102.2506 (sec) ---------------- -TotEng = -3337.2684 KinEng = 630.6561 Temp = 290.6209 -PotEng = -3967.9245 E_bond = 0.7866 E_angle = 1.2213 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.9424 -E_coul = 14956.0287 E_long = -19657.9035 Press = 81.2301 -Volume = 10884.8696 -SHAKE stats (type/ave/delta) on step 36000 - 3 0.999907 4.16486e-06 - 4 109.47 0.000398898 ----------------- Step 36000 ----- CPU = 105.1085 (sec) ---------------- -TotEng = -3342.4412 KinEng = 639.4587 Temp = 294.6774 -PotEng = -3981.9000 E_bond = 0.3280 E_angle = 3.2007 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.0656 -E_coul = 14896.1101 E_long = -19660.6044 Press = 871.4926 -Volume = 10919.9723 -SHAKE stats (type/ave/delta) on step 37000 - 3 0.999983 5.03881e-06 - 4 109.47 0.000394827 ----------------- Step 37000 ----- CPU = 107.9378 (sec) ---------------- -TotEng = -3361.7845 KinEng = 670.8622 Temp = 309.1489 -PotEng = -4032.6467 E_bond = 1.0375 E_angle = 2.0017 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.3867 -E_coul = 14881.6607 E_long = -19661.7332 Press = -721.0391 -Volume = 11140.3764 -SHAKE stats (type/ave/delta) on step 38000 - 3 0.999954 5.05193e-06 - 4 109.47 0.000410461 ----------------- Step 38000 ----- CPU = 110.6870 (sec) ---------------- -TotEng = -3337.6913 KinEng = 675.8157 Temp = 311.4315 -PotEng = -4013.5070 E_bond = 0.9755 E_angle = 2.1477 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.6563 -E_coul = 14944.8885 E_long = -19659.1750 Press = -1109.1962 -Volume = 10921.4476 -SHAKE stats (type/ave/delta) on step 39000 - 3 0.99991 7.47234e-06 - 4 109.47 0.00072721 ----------------- Step 39000 ----- CPU = 113.4488 (sec) ---------------- -TotEng = -3324.3779 KinEng = 680.2567 Temp = 313.4780 -PotEng = -4004.6345 E_bond = 1.5234 E_angle = 2.4048 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.2387 -E_coul = 14938.2764 E_long = -19658.0778 Press = -1251.2159 -Volume = 11191.6481 -SHAKE stats (type/ave/delta) on step 40000 - 3 1.00007 4.46699e-06 - 4 109.47 0.00035493 ----------------- Step 40000 ----- CPU = 116.3045 (sec) ---------------- -TotEng = -3363.1870 KinEng = 653.0672 Temp = 300.9485 -PotEng = -4016.2542 E_bond = 0.1118 E_angle = 1.5752 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.6249 -E_coul = 14945.1190 E_long = -19657.6852 Press = -560.5441 -Volume = 10569.3516 -SHAKE stats (type/ave/delta) on step 41000 - 3 0.999949 4.49193e-06 - 4 109.47 0.00046932 ----------------- Step 41000 ----- CPU = 119.1277 (sec) ---------------- -TotEng = -3306.4517 KinEng = 668.9605 Temp = 308.2725 -PotEng = -3975.4122 E_bond = 0.6900 E_angle = 1.6981 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.2640 -E_coul = 14990.7196 E_long = -19658.7841 Press = -1198.0372 -Volume = 11164.7116 -SHAKE stats (type/ave/delta) on step 42000 - 3 1.00001 4.39386e-06 - 4 109.47 0.000364932 ----------------- Step 42000 ----- CPU = 121.9373 (sec) ---------------- -TotEng = -3291.0304 KinEng = 656.5310 Temp = 302.5447 -PotEng = -3947.5615 E_bond = 0.4365 E_angle = 1.2744 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.5238 -E_coul = 14999.1410 E_long = -19656.9371 Press = -501.2819 -Volume = 11070.0331 -SHAKE stats (type/ave/delta) on step 43000 - 3 1.00004 8.144e-06 - 4 109.47 0.000779634 ----------------- Step 43000 ----- CPU = 125.0166 (sec) ---------------- -TotEng = -3364.6938 KinEng = 639.4989 Temp = 294.6959 -PotEng = -4004.1926 E_bond = 0.4285 E_angle = 2.0634 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.9063 -E_coul = 14949.3228 E_long = -19659.9136 Press = -908.5620 -Volume = 10804.8433 -SHAKE stats (type/ave/delta) on step 44000 - 3 1.00002 1.17891e-05 - 4 109.47 0.000981274 ----------------- Step 44000 ----- CPU = 128.0491 (sec) ---------------- -TotEng = -3438.7041 KinEng = 622.9269 Temp = 287.0592 -PotEng = -4061.6310 E_bond = 0.5275 E_angle = 1.1095 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.1887 -E_coul = 14890.9420 E_long = -19660.3986 Press = -1467.5688 -Volume = 10885.1197 -SHAKE stats (type/ave/delta) on step 45000 - 3 0.999873 6.29749e-06 - 4 109.47 0.000498729 ----------------- Step 45000 ----- CPU = 131.0062 (sec) ---------------- -TotEng = -3373.5691 KinEng = 658.5937 Temp = 303.4952 -PotEng = -4032.1628 E_bond = 1.4180 E_angle = 2.1578 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.7775 -E_coul = 14866.5601 E_long = -19661.0763 Press = -25.5456 -Volume = 10999.7669 -SHAKE stats (type/ave/delta) on step 46000 - 3 0.999887 6.2673e-06 - 4 109.47 0.00060117 ----------------- Step 46000 ----- CPU = 133.9415 (sec) ---------------- -TotEng = -3359.8013 KinEng = 667.9639 Temp = 307.8132 -PotEng = -4027.7652 E_bond = 0.4093 E_angle = 2.2179 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 818.6538 -E_coul = 14813.7689 E_long = -19662.8150 Press = 1158.6263 -Volume = 10987.0753 -SHAKE stats (type/ave/delta) on step 47000 - 3 0.999966 4.66609e-06 - 4 109.47 0.000414456 ----------------- Step 47000 ----- CPU = 136.9584 (sec) ---------------- -TotEng = -3342.9105 KinEng = 688.8106 Temp = 317.4199 -PotEng = -4031.7211 E_bond = 0.6672 E_angle = 3.7576 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.7436 -E_coul = 14882.6193 E_long = -19661.5089 Press = -208.4763 -Volume = 10887.8624 -SHAKE stats (type/ave/delta) on step 48000 - 3 0.999989 1.00829e-05 - 4 109.47 0.000871578 ----------------- Step 48000 ----- CPU = 139.9610 (sec) ---------------- -TotEng = -3280.8137 KinEng = 707.2814 Temp = 325.9317 -PotEng = -3988.0951 E_bond = 1.6529 E_angle = 1.8657 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.2654 -E_coul = 14898.9163 E_long = -19659.7954 Press = 558.4097 -Volume = 10940.8318 -SHAKE stats (type/ave/delta) on step 49000 - 3 1.00003 4.81556e-06 - 4 109.47 0.000370292 ----------------- Step 49000 ----- CPU = 142.9154 (sec) ---------------- -TotEng = -3382.4583 KinEng = 631.9869 Temp = 291.2342 -PotEng = -4014.4453 E_bond = 0.3098 E_angle = 1.2192 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.3744 -E_coul = 14904.0709 E_long = -19660.4195 Press = 131.9175 -Volume = 10619.4219 -SHAKE stats (type/ave/delta) on step 50000 - 3 0.99996 1.25151e-05 - 4 109.47 0.000789316 ----------------- Step 50000 ----- CPU = 145.9015 (sec) ---------------- -TotEng = -3441.6855 KinEng = 625.8331 Temp = 288.3984 -PotEng = -4067.5186 E_bond = 1.4503 E_angle = 1.4908 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.9529 -E_coul = 14873.5944 E_long = -19660.0071 Press = -993.0299 -Volume = 10831.1727 -SHAKE stats (type/ave/delta) on step 51000 - 3 1.00001 5.86052e-06 - 4 109.47 0.00050326 ----------------- Step 51000 ----- CPU = 148.9041 (sec) ---------------- -TotEng = -3380.1463 KinEng = 653.5623 Temp = 301.1767 -PotEng = -4033.7086 E_bond = 0.6761 E_angle = 1.8920 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.4452 -E_coul = 14876.4849 E_long = -19658.2068 Press = 156.4787 -Volume = 10706.7584 -SHAKE stats (type/ave/delta) on step 52000 - 3 1.00001 4.1115e-06 - 4 109.47 0.000382256 ----------------- Step 52000 ----- CPU = 151.8867 (sec) ---------------- -TotEng = -3385.5846 KinEng = 605.2242 Temp = 278.9013 -PotEng = -3990.8088 E_bond = 1.3260 E_angle = 1.9637 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.2823 -E_coul = 14919.1425 E_long = -19659.5233 Press = 267.8424 -Volume = 10873.3800 -SHAKE stats (type/ave/delta) on step 53000 - 3 1.00001 5.48835e-06 - 4 109.47 0.000517629 ----------------- Step 53000 ----- CPU = 155.0714 (sec) ---------------- -TotEng = -3364.2294 KinEng = 651.2500 Temp = 300.1111 -PotEng = -4015.4794 E_bond = 0.8212 E_angle = 1.1770 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.3016 -E_coul = 14908.9697 E_long = -19657.7490 Press = -451.9164 -Volume = 11025.7417 -SHAKE stats (type/ave/delta) on step 54000 - 3 1.00011 5.37927e-06 - 4 109.47 0.00065784 ----------------- Step 54000 ----- CPU = 158.1101 (sec) ---------------- -TotEng = -3316.8062 KinEng = 670.6581 Temp = 309.0548 -PotEng = -3987.4643 E_bond = 0.7766 E_angle = 1.2703 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.1426 -E_coul = 14923.7098 E_long = -19658.3635 Press = 67.9801 -Volume = 10907.7324 -SHAKE stats (type/ave/delta) on step 55000 - 3 1 9.16646e-06 - 4 109.47 0.000935481 ----------------- Step 55000 ----- CPU = 161.1732 (sec) ---------------- -TotEng = -3361.1262 KinEng = 664.9358 Temp = 306.4178 -PotEng = -4026.0621 E_bond = 0.7876 E_angle = 1.0174 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.0855 -E_coul = 14853.8162 E_long = -19660.7687 Press = 437.1730 -Volume = 10873.8017 -SHAKE stats (type/ave/delta) on step 56000 - 3 0.999921 4.46687e-06 - 4 109.47 0.000336546 ----------------- Step 56000 ----- CPU = 164.1976 (sec) ---------------- -TotEng = -3334.5430 KinEng = 624.2192 Temp = 287.6547 -PotEng = -3958.7623 E_bond = 0.8576 E_angle = 1.6442 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.7985 -E_coul = 14986.8446 E_long = -19659.9072 Press = -229.0653 -Volume = 10881.8489 -SHAKE stats (type/ave/delta) on step 57000 - 3 1.00011 1.03275e-05 - 4 109.47 0.000835473 ----------------- Step 57000 ----- CPU = 167.2390 (sec) ---------------- -TotEng = -3390.7280 KinEng = 650.8885 Temp = 299.9445 -PotEng = -4041.6165 E_bond = 1.4652 E_angle = 1.8992 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.0905 -E_coul = 14885.0955 E_long = -19660.1669 Press = -166.0283 -Volume = 10589.8249 -SHAKE stats (type/ave/delta) on step 58000 - 3 1.00007 1.02884e-05 - 4 109.47 0.0010975 ----------------- Step 58000 ----- CPU = 170.3894 (sec) ---------------- -TotEng = -3337.4656 KinEng = 657.2951 Temp = 302.8968 -PotEng = -3994.7607 E_bond = 0.3471 E_angle = 1.3346 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.8820 -E_coul = 14901.8163 E_long = -19660.1408 Press = -91.4504 -Volume = 11140.1770 -SHAKE stats (type/ave/delta) on step 59000 - 3 0.999941 9.6267e-06 - 4 109.47 0.00112976 ----------------- Step 59000 ----- CPU = 173.4503 (sec) ---------------- -TotEng = -3370.1232 KinEng = 659.8390 Temp = 304.0691 -PotEng = -4029.9622 E_bond = 0.8438 E_angle = 1.3560 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.9209 -E_coul = 14843.3799 E_long = -19660.4629 Press = 864.3597 -Volume = 10681.7513 -SHAKE stats (type/ave/delta) on step 60000 - 3 0.999926 4.63288e-06 - 4 109.47 0.000460512 ----------------- Step 60000 ----- CPU = 176.5971 (sec) ---------------- -TotEng = -3390.3305 KinEng = 642.5182 Temp = 296.0873 -PotEng = -4032.8487 E_bond = 0.2577 E_angle = 1.4901 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.0456 -E_coul = 14907.8151 E_long = -19656.4572 Press = -217.6336 -Volume = 10564.7710 -SHAKE stats (type/ave/delta) on step 61000 - 3 1.00001 5.58627e-06 - 4 109.47 0.000603801 ----------------- Step 61000 ----- CPU = 179.7474 (sec) ---------------- -TotEng = -3369.1902 KinEng = 668.5092 Temp = 308.0645 -PotEng = -4037.6993 E_bond = 1.0182 E_angle = 3.0614 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.8993 -E_coul = 14821.0602 E_long = -19662.7384 Press = 843.3558 -Volume = 10791.4162 -SHAKE stats (type/ave/delta) on step 62000 - 3 0.999931 4.03496e-06 - 4 109.47 0.000434928 ----------------- Step 62000 ----- CPU = 182.8353 (sec) ---------------- -TotEng = -3351.7228 KinEng = 634.6939 Temp = 292.4817 -PotEng = -3986.4168 E_bond = 1.1030 E_angle = 3.2862 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.8174 -E_coul = 14901.7631 E_long = -19659.3864 Press = 301.3658 -Volume = 10990.3014 -SHAKE stats (type/ave/delta) on step 63000 - 3 0.999909 6.01263e-06 - 4 109.47 0.000764962 ----------------- Step 63000 ----- CPU = 185.8061 (sec) ---------------- -TotEng = -3367.2162 KinEng = 670.1258 Temp = 308.8095 -PotEng = -4037.3420 E_bond = 1.5833 E_angle = 1.9585 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.3129 -E_coul = 14912.3702 E_long = -19659.5669 Press = -998.1518 -Volume = 10820.9797 -SHAKE stats (type/ave/delta) on step 64000 - 3 0.999977 5.55224e-06 - 4 109.47 0.000547173 ----------------- Step 64000 ----- CPU = 188.6703 (sec) ---------------- -TotEng = -3292.6783 KinEng = 662.2727 Temp = 305.1906 -PotEng = -3954.9510 E_bond = 1.1395 E_angle = 3.8814 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.1356 -E_coul = 14907.2870 E_long = -19660.3944 Press = 1738.3671 -Volume = 10718.2299 -SHAKE stats (type/ave/delta) on step 65000 - 3 1.00006 5.48297e-06 - 4 109.47 0.000483875 ----------------- Step 65000 ----- CPU = 191.6239 (sec) ---------------- -TotEng = -3339.0803 KinEng = 677.6284 Temp = 312.2669 -PotEng = -4016.7088 E_bond = 2.4890 E_angle = 2.4881 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.3601 -E_coul = 14861.3550 E_long = -19659.4009 Press = 354.3678 -Volume = 10900.0890 -SHAKE stats (type/ave/delta) on step 66000 - 3 1.00005 4.7489e-06 - 4 109.47 0.000395266 ----------------- Step 66000 ----- CPU = 194.5529 (sec) ---------------- -TotEng = -3385.0828 KinEng = 655.9281 Temp = 302.2669 -PotEng = -4041.0109 E_bond = 1.5511 E_angle = 2.1100 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.0098 -E_coul = 14828.8434 E_long = -19659.5251 Press = 592.2411 -Volume = 10770.4237 -SHAKE stats (type/ave/delta) on step 67000 - 3 0.999986 3.77384e-06 - 4 109.47 0.000400209 ----------------- Step 67000 ----- CPU = 197.3690 (sec) ---------------- -TotEng = -3382.7786 KinEng = 664.2881 Temp = 306.1193 -PotEng = -4047.0667 E_bond = 1.3262 E_angle = 1.2240 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 826.7805 -E_coul = 14782.2897 E_long = -19658.6871 Press = 1807.6452 -Volume = 10514.1272 -SHAKE stats (type/ave/delta) on step 68000 - 3 0.99988 6.01839e-06 - 4 109.47 0.000411387 ----------------- Step 68000 ----- CPU = 200.2058 (sec) ---------------- -TotEng = -3370.2543 KinEng = 663.9050 Temp = 305.9428 -PotEng = -4034.1593 E_bond = 1.4393 E_angle = 2.6668 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.0300 -E_coul = 14883.0350 E_long = -19658.3304 Press = -268.5540 -Volume = 10980.3263 -SHAKE stats (type/ave/delta) on step 69000 - 3 0.999951 4.44381e-06 - 4 109.47 0.000366935 ----------------- Step 69000 ----- CPU = 203.0694 (sec) ---------------- -TotEng = -3390.9958 KinEng = 681.7337 Temp = 314.1587 -PotEng = -4072.7295 E_bond = 0.7619 E_angle = 3.1090 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.5398 -E_coul = 14833.6399 E_long = -19660.7801 Press = -504.2415 -Volume = 10925.9751 -SHAKE stats (type/ave/delta) on step 70000 - 3 1.00003 4.19939e-06 - 4 109.47 0.000356073 ----------------- Step 70000 ----- CPU = 205.9112 (sec) ---------------- -TotEng = -3379.7375 KinEng = 658.8177 Temp = 303.5985 -PotEng = -4038.5553 E_bond = 1.0195 E_angle = 1.4803 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.2792 -E_coul = 14905.8592 E_long = -19659.1934 Press = -919.1047 -Volume = 10891.0907 -SHAKE stats (type/ave/delta) on step 71000 - 3 0.999908 3.66752e-06 - 4 109.47 0.000381279 ----------------- Step 71000 ----- CPU = 208.7467 (sec) ---------------- -TotEng = -3359.3617 KinEng = 653.3612 Temp = 301.0840 -PotEng = -4012.7229 E_bond = 1.3706 E_angle = 2.2529 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.1443 -E_coul = 14900.9456 E_long = -19661.4362 Press = 54.9156 -Volume = 10868.9366 -SHAKE stats (type/ave/delta) on step 72000 - 3 1.00011 6.03369e-06 - 4 109.47 0.000558464 ----------------- Step 72000 ----- CPU = 211.6012 (sec) ---------------- -TotEng = -3391.0775 KinEng = 642.0660 Temp = 295.8789 -PotEng = -4033.1435 E_bond = 0.5990 E_angle = 2.3885 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.2920 -E_coul = 14896.2986 E_long = -19657.7216 Press = -896.9919 -Volume = 11124.8871 -SHAKE stats (type/ave/delta) on step 73000 - 3 0.999931 6.60043e-06 - 4 109.47 0.000744177 ----------------- Step 73000 ----- CPU = 214.5803 (sec) ---------------- -TotEng = -3419.4780 KinEng = 622.2873 Temp = 286.7644 -PotEng = -4041.7653 E_bond = 1.9217 E_angle = 2.2575 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.3724 -E_coul = 14880.3850 E_long = -19659.7018 Press = -648.2545 -Volume = 10949.0891 -SHAKE stats (type/ave/delta) on step 74000 - 3 0.999987 6.60496e-06 - 4 109.47 0.000500983 ----------------- Step 74000 ----- CPU = 217.5083 (sec) ---------------- -TotEng = -3343.5185 KinEng = 643.2276 Temp = 296.4142 -PotEng = -3986.7461 E_bond = 0.5411 E_angle = 3.6728 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.1006 -E_coul = 14901.2164 E_long = -19658.2769 Press = 211.2146 -Volume = 11056.1398 -SHAKE stats (type/ave/delta) on step 75000 - 3 1.00005 7.70665e-06 - 4 109.47 0.000785802 ----------------- Step 75000 ----- CPU = 220.3156 (sec) ---------------- -TotEng = -3375.3922 KinEng = 632.2596 Temp = 291.3599 -PotEng = -4007.6518 E_bond = 1.1306 E_angle = 4.6072 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.7772 -E_coul = 14893.4927 E_long = -19659.6595 Press = 458.0887 -Volume = 10804.8698 -SHAKE stats (type/ave/delta) on step 76000 - 3 0.999966 7.02453e-06 - 4 109.47 0.000497616 ----------------- Step 76000 ----- CPU = 223.1703 (sec) ---------------- -TotEng = -3345.8419 KinEng = 661.6834 Temp = 304.9191 -PotEng = -4007.5253 E_bond = 0.5404 E_angle = 4.4979 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.5116 -E_coul = 14899.0431 E_long = -19660.1183 Press = 97.3733 -Volume = 10882.5418 -SHAKE stats (type/ave/delta) on step 77000 - 3 0.999954 1.25352e-05 - 4 109.47 0.00123194 ----------------- Step 77000 ----- CPU = 225.9707 (sec) ---------------- -TotEng = -3354.1483 KinEng = 673.1688 Temp = 310.2118 -PotEng = -4027.3171 E_bond = 2.8039 E_angle = 4.0007 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.8855 -E_coul = 14863.6740 E_long = -19658.6812 Press = 65.4041 -Volume = 10833.5571 -SHAKE stats (type/ave/delta) on step 78000 - 3 1.00008 5.70919e-06 - 4 109.47 0.000458341 ----------------- Step 78000 ----- CPU = 228.7808 (sec) ---------------- -TotEng = -3336.5104 KinEng = 683.1153 Temp = 314.7954 -PotEng = -4019.6257 E_bond = 2.5661 E_angle = 4.0015 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.4277 -E_coul = 14908.0983 E_long = -19659.7195 Press = -287.0130 -Volume = 10886.6340 -SHAKE stats (type/ave/delta) on step 79000 - 3 0.999942 7.96031e-06 - 4 109.47 0.00066996 ----------------- Step 79000 ----- CPU = 231.6517 (sec) ---------------- -TotEng = -3356.4817 KinEng = 661.5037 Temp = 304.8363 -PotEng = -4017.9855 E_bond = 1.0979 E_angle = 2.0928 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.8026 -E_coul = 14875.7329 E_long = -19661.7117 Press = 112.5470 -Volume = 10995.2732 -SHAKE stats (type/ave/delta) on step 80000 - 3 1.00011 7.74404e-06 - 4 109.47 0.000602193 ----------------- Step 80000 ----- CPU = 234.4208 (sec) ---------------- -TotEng = -3442.4431 KinEng = 626.7982 Temp = 288.8431 -PotEng = -4069.2413 E_bond = 1.6617 E_angle = 4.2739 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.4263 -E_coul = 14805.1285 E_long = -19659.7317 Press = -278.1626 -Volume = 10805.8499 -SHAKE stats (type/ave/delta) on step 81000 - 3 1.00017 6.43686e-06 - 4 109.47 0.000506677 ----------------- Step 81000 ----- CPU = 237.1994 (sec) ---------------- -TotEng = -3367.4379 KinEng = 675.9822 Temp = 311.5083 -PotEng = -4043.4201 E_bond = 0.9900 E_angle = 1.8576 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.9739 -E_coul = 14854.8992 E_long = -19660.1409 Press = 76.1338 -Volume = 10832.8260 -SHAKE stats (type/ave/delta) on step 82000 - 3 1.00005 9.67662e-06 - 4 109.47 0.00106186 ----------------- Step 82000 ----- CPU = 239.9541 (sec) ---------------- -TotEng = -3388.4672 KinEng = 659.1247 Temp = 303.7399 -PotEng = -4047.5919 E_bond = 1.0523 E_angle = 3.3657 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.0183 -E_coul = 14852.4587 E_long = -19659.4869 Press = 13.2009 -Volume = 10812.8999 -SHAKE stats (type/ave/delta) on step 83000 - 3 0.999912 5.91369e-06 - 4 109.47 0.000627753 ----------------- Step 83000 ----- CPU = 242.8133 (sec) ---------------- -TotEng = -3337.6764 KinEng = 655.7515 Temp = 302.1855 -PotEng = -3993.4279 E_bond = 0.5742 E_angle = 4.0758 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.4161 -E_coul = 14870.5484 E_long = -19661.0424 Press = 958.2162 -Volume = 10872.4107 -SHAKE stats (type/ave/delta) on step 84000 - 3 0.99991 3.73204e-06 - 4 109.47 0.000349847 ----------------- Step 84000 ----- CPU = 245.8338 (sec) ---------------- -TotEng = -3320.3801 KinEng = 640.1459 Temp = 294.9941 -PotEng = -3960.5261 E_bond = 1.0264 E_angle = 3.1086 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.6718 -E_coul = 15011.2256 E_long = -19659.5585 Press = -843.6783 -Volume = 10787.3659 -SHAKE stats (type/ave/delta) on step 85000 - 3 1.00002 4.27872e-06 - 4 109.47 0.000376378 ----------------- Step 85000 ----- CPU = 248.6598 (sec) ---------------- -TotEng = -3366.4762 KinEng = 638.7966 Temp = 294.3723 -PotEng = -4005.2728 E_bond = 1.8317 E_angle = 4.3800 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.3302 -E_coul = 14910.5579 E_long = -19662.3726 Press = 244.3956 -Volume = 10790.5075 -SHAKE stats (type/ave/delta) on step 86000 - 3 1.00008 1.10817e-05 - 4 109.47 0.000614518 ----------------- Step 86000 ----- CPU = 251.4013 (sec) ---------------- -TotEng = -3403.3736 KinEng = 633.1673 Temp = 291.7782 -PotEng = -4036.5409 E_bond = 0.9273 E_angle = 4.0695 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.9221 -E_coul = 14844.2336 E_long = -19661.6935 Press = 700.0493 -Volume = 10779.4680 -SHAKE stats (type/ave/delta) on step 87000 - 3 0.999946 6.04884e-06 - 4 109.47 0.00066851 ----------------- Step 87000 ----- CPU = 254.1488 (sec) ---------------- -TotEng = -3351.2234 KinEng = 665.5638 Temp = 306.7073 -PotEng = -4016.7872 E_bond = 2.4106 E_angle = 2.5314 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.6256 -E_coul = 14885.3424 E_long = -19659.6973 Press = -82.3486 -Volume = 10766.5383 -SHAKE stats (type/ave/delta) on step 88000 - 3 0.999991 9.52229e-06 - 4 109.47 0.000974477 ----------------- Step 88000 ----- CPU = 256.9962 (sec) ---------------- -TotEng = -3438.2806 KinEng = 618.9605 Temp = 285.2313 -PotEng = -4057.2411 E_bond = 0.6562 E_angle = 2.3070 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.2065 -E_coul = 14891.8205 E_long = -19660.2312 Press = -1184.0076 -Volume = 10674.2701 -SHAKE stats (type/ave/delta) on step 89000 - 3 1.00002 9.43534e-06 - 4 109.47 0.000858096 ----------------- Step 89000 ----- CPU = 259.8293 (sec) ---------------- -TotEng = -3365.1944 KinEng = 624.5524 Temp = 287.8082 -PotEng = -3989.7468 E_bond = 1.9474 E_angle = 4.3520 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.9670 -E_coul = 14933.9927 E_long = -19662.0059 Press = 31.7566 -Volume = 10916.8486 -SHAKE stats (type/ave/delta) on step 90000 - 3 1.00001 3.52587e-06 - 4 109.47 0.000387209 ----------------- Step 90000 ----- CPU = 262.5968 (sec) ---------------- -TotEng = -3388.2827 KinEng = 668.1250 Temp = 307.8875 -PotEng = -4056.4077 E_bond = 1.9648 E_angle = 5.2332 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.7976 -E_coul = 14832.2148 E_long = -19659.6180 Press = 171.5042 -Volume = 10791.0870 -SHAKE stats (type/ave/delta) on step 91000 - 3 0.999971 3.52857e-06 - 4 109.47 0.000377776 ----------------- Step 91000 ----- CPU = 265.3992 (sec) ---------------- -TotEng = -3351.6573 KinEng = 633.8273 Temp = 292.0823 -PotEng = -3985.4846 E_bond = 3.2857 E_angle = 3.0834 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.7161 -E_coul = 14982.8329 E_long = -19658.4027 Press = -1741.3381 -Volume = 11066.6776 -SHAKE stats (type/ave/delta) on step 92000 - 3 1.00004 4.32131e-06 - 4 109.47 0.000461226 ----------------- Step 92000 ----- CPU = 268.1270 (sec) ---------------- -TotEng = -3326.8005 KinEng = 643.9907 Temp = 296.7659 -PotEng = -3970.7912 E_bond = 1.9040 E_angle = 3.8437 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.5334 -E_coul = 14977.5207 E_long = -19658.5931 Press = -1108.3820 -Volume = 11252.5644 -SHAKE stats (type/ave/delta) on step 93000 - 3 1.00001 6.43751e-06 - 4 109.47 0.000466217 ----------------- Step 93000 ----- CPU = 270.9105 (sec) ---------------- -TotEng = -3352.7052 KinEng = 659.4177 Temp = 303.8749 -PotEng = -4012.1228 E_bond = 4.7532 E_angle = 2.4779 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.2393 -E_coul = 14874.8865 E_long = -19658.4798 Press = 66.1746 -Volume = 11053.4617 -SHAKE stats (type/ave/delta) on step 94000 - 3 0.999964 9.13825e-06 - 4 109.47 0.000798812 ----------------- Step 94000 ----- CPU = 274.2486 (sec) ---------------- -TotEng = -3408.0341 KinEng = 605.3997 Temp = 278.9822 -PotEng = -4013.4338 E_bond = 0.7741 E_angle = 3.4508 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.9351 -E_coul = 14873.2172 E_long = -19658.8110 Press = 564.6293 -Volume = 10624.2703 -SHAKE stats (type/ave/delta) on step 95000 - 3 0.999935 4.03202e-06 - 4 109.47 0.000377486 ----------------- Step 95000 ----- CPU = 277.0206 (sec) ---------------- -TotEng = -3345.5178 KinEng = 671.3230 Temp = 309.3612 -PotEng = -4016.8408 E_bond = 3.5254 E_angle = 4.6035 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.0920 -E_coul = 14862.7889 E_long = -19660.8507 Press = 161.8693 -Volume = 10856.8671 -SHAKE stats (type/ave/delta) on step 96000 - 3 0.999908 4.47483e-06 - 4 109.47 0.000392611 ----------------- Step 96000 ----- CPU = 279.6937 (sec) ---------------- -TotEng = -3390.7329 KinEng = 664.6654 Temp = 306.2932 -PotEng = -4055.3983 E_bond = 1.3653 E_angle = 3.1299 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 678.7385 -E_coul = 14921.4506 E_long = -19660.0826 Press = -1391.7038 -Volume = 10758.2089 -SHAKE stats (type/ave/delta) on step 97000 - 3 0.999855 5.2302e-06 - 4 109.47 0.000459865 ----------------- Step 97000 ----- CPU = 282.3838 (sec) ---------------- -TotEng = -3339.9658 KinEng = 658.7649 Temp = 303.5741 -PotEng = -3998.7306 E_bond = 2.2020 E_angle = 3.6450 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.4186 -E_coul = 14926.9363 E_long = -19660.9324 Press = 304.0532 -Volume = 10676.5499 -SHAKE stats (type/ave/delta) on step 98000 - 3 0.999928 5.23855e-06 - 4 109.47 0.000443545 ----------------- Step 98000 ----- CPU = 285.0505 (sec) ---------------- -TotEng = -3375.8400 KinEng = 626.0695 Temp = 288.5074 -PotEng = -4001.9096 E_bond = 1.6205 E_angle = 4.8057 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.4547 -E_coul = 14904.8410 E_long = -19659.6315 Press = -355.9916 -Volume = 10957.6490 -SHAKE stats (type/ave/delta) on step 99000 - 3 0.999911 5.61094e-06 - 4 109.47 0.000472394 ----------------- Step 99000 ----- CPU = 287.7373 (sec) ---------------- -TotEng = -3286.2356 KinEng = 684.2765 Temp = 315.3305 -PotEng = -3970.5121 E_bond = 2.3025 E_angle = 4.7437 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.6147 -E_coul = 14946.4765 E_long = -19660.6495 Press = 142.4460 -Volume = 10901.3581 -SHAKE stats (type/ave/delta) on step 100000 - 3 0.999913 6.96987e-06 - 4 109.47 0.000494755 ----------------- Step 100000 ----- CPU = 290.4410 (sec) ---------------- -TotEng = -3396.9617 KinEng = 622.0571 Temp = 286.6583 -PotEng = -4019.0187 E_bond = 2.6919 E_angle = 7.0847 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.1857 -E_coul = 14888.8428 E_long = -19659.8239 Press = 24.6912 -Volume = 10704.0396 -SHAKE stats (type/ave/delta) on step 101000 - 3 1.00007 3.87732e-06 - 4 109.47 0.000393067 ----------------- Step 101000 ----- CPU = 293.1825 (sec) ---------------- -TotEng = -3311.9902 KinEng = 695.9493 Temp = 320.7095 -PotEng = -4007.9395 E_bond = 0.6645 E_angle = 2.5022 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.5387 -E_coul = 14919.8585 E_long = -19656.5034 Press = -476.5211 -Volume = 10921.0744 -SHAKE stats (type/ave/delta) on step 102000 - 3 0.999911 5.26733e-06 - 4 109.47 0.000471253 ----------------- Step 102000 ----- CPU = 295.8591 (sec) ---------------- -TotEng = -3354.4164 KinEng = 675.0068 Temp = 311.0588 -PotEng = -4029.4232 E_bond = 2.7924 E_angle = 5.2843 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.5428 -E_coul = 14872.4299 E_long = -19660.4726 Press = -261.0600 -Volume = 10749.6659 -SHAKE stats (type/ave/delta) on step 103000 - 3 1.00008 4.92492e-06 - 4 109.47 0.000416113 ----------------- Step 103000 ----- CPU = 298.5575 (sec) ---------------- -TotEng = -3363.9650 KinEng = 645.5700 Temp = 297.4936 -PotEng = -4009.5350 E_bond = 2.6438 E_angle = 4.5249 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.4488 -E_coul = 14888.2573 E_long = -19661.4098 Press = 276.5061 -Volume = 10912.4986 -SHAKE stats (type/ave/delta) on step 104000 - 3 0.999936 6.34689e-06 - 4 109.47 0.00054709 ----------------- Step 104000 ----- CPU = 301.3323 (sec) ---------------- -TotEng = -3362.9793 KinEng = 634.2458 Temp = 292.2752 -PotEng = -3997.2250 E_bond = 3.8252 E_angle = 4.1346 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.5677 -E_coul = 14915.9407 E_long = -19658.6933 Press = 206.2614 -Volume = 10860.5882 -SHAKE stats (type/ave/delta) on step 105000 - 3 1.00001 3.61056e-06 - 4 109.47 0.000378617 ----------------- Step 105000 ----- CPU = 304.6145 (sec) ---------------- -TotEng = -3446.9831 KinEng = 599.9216 Temp = 276.4578 -PotEng = -4046.9047 E_bond = 1.8940 E_angle = 4.2081 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 864.1058 -E_coul = 14744.2831 E_long = -19661.3956 Press = 2090.1075 -Volume = 10701.0421 -SHAKE stats (type/ave/delta) on step 106000 - 3 0.999955 4.21116e-06 - 4 109.47 0.000393767 ----------------- Step 106000 ----- CPU = 307.4685 (sec) ---------------- -TotEng = -3312.3721 KinEng = 670.2665 Temp = 308.8743 -PotEng = -3982.6386 E_bond = 0.6051 E_angle = 3.8661 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.2132 -E_coul = 14934.1196 E_long = -19660.4426 Press = -253.3531 -Volume = 11099.8774 -SHAKE stats (type/ave/delta) on step 107000 - 3 0.999958 9.64252e-06 - 4 109.47 0.000698042 ----------------- Step 107000 ----- CPU = 310.2127 (sec) ---------------- -TotEng = -3340.6099 KinEng = 633.5490 Temp = 291.9541 -PotEng = -3974.1589 E_bond = 3.1355 E_angle = 4.1361 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.9873 -E_coul = 14904.3093 E_long = -19660.7272 Press = 777.8807 -Volume = 11021.2802 -SHAKE stats (type/ave/delta) on step 108000 - 3 1.00006 4.61522e-06 - 4 109.47 0.000393995 ----------------- Step 108000 ----- CPU = 313.0132 (sec) ---------------- -TotEng = -3325.0299 KinEng = 665.7369 Temp = 306.7870 -PotEng = -3990.7669 E_bond = 2.1617 E_angle = 4.0604 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.1579 -E_coul = 14921.8908 E_long = -19660.0376 Press = 79.2675 -Volume = 10822.2160 -SHAKE stats (type/ave/delta) on step 109000 - 3 0.99995 6.20428e-06 - 4 109.47 0.000435526 ----------------- Step 109000 ----- CPU = 315.8011 (sec) ---------------- -TotEng = -3386.3455 KinEng = 665.5829 Temp = 306.7160 -PotEng = -4051.9284 E_bond = 1.3815 E_angle = 2.8949 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 802.8467 -E_coul = 14798.3562 E_long = -19657.4078 Press = 570.7214 -Volume = 10725.0016 -SHAKE stats (type/ave/delta) on step 110000 - 3 1.00009 6.74913e-06 - 4 109.47 0.000611888 ----------------- Step 110000 ----- CPU = 318.5827 (sec) ---------------- -TotEng = -3397.5618 KinEng = 634.7381 Temp = 292.5020 -PotEng = -4032.2999 E_bond = 1.6777 E_angle = 3.4540 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.3089 -E_coul = 14850.0079 E_long = -19661.7484 Press = 277.8849 -Volume = 10799.5067 -SHAKE stats (type/ave/delta) on step 111000 - 3 1.00002 5.88048e-06 - 4 109.47 0.000504672 ----------------- Step 111000 ----- CPU = 321.3738 (sec) ---------------- -TotEng = -3402.2163 KinEng = 657.1322 Temp = 302.8217 -PotEng = -4059.3484 E_bond = 2.0552 E_angle = 3.9394 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.5192 -E_coul = 14850.4966 E_long = -19660.3588 Press = -876.2498 -Volume = 11047.4068 -SHAKE stats (type/ave/delta) on step 112000 - 3 1.00008 9.62635e-06 - 4 109.47 0.000917425 ----------------- Step 112000 ----- CPU = 324.0956 (sec) ---------------- -TotEng = -3328.6042 KinEng = 674.8829 Temp = 311.0017 -PotEng = -4003.4871 E_bond = 2.1869 E_angle = 2.5629 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.4759 -E_coul = 14913.0277 E_long = -19658.7406 Press = -390.7045 -Volume = 10873.3040 -SHAKE stats (type/ave/delta) on step 113000 - 3 0.999982 5.64973e-06 - 4 109.47 0.000449285 ----------------- Step 113000 ----- CPU = 326.9345 (sec) ---------------- -TotEng = -3370.9944 KinEng = 647.0499 Temp = 298.1756 -PotEng = -4018.0443 E_bond = 1.4842 E_angle = 2.0863 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.7440 -E_coul = 14911.8733 E_long = -19661.2320 Press = -546.1345 -Volume = 10779.2610 -SHAKE stats (type/ave/delta) on step 114000 - 3 0.999933 8.20769e-06 - 4 109.47 0.000600087 ----------------- Step 114000 ----- CPU = 329.7285 (sec) ---------------- -TotEng = -3414.3698 KinEng = 618.8380 Temp = 285.1749 -PotEng = -4033.2077 E_bond = 1.5680 E_angle = 1.3046 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.1287 -E_coul = 14859.4061 E_long = -19659.6152 Press = 30.5337 -Volume = 10954.8189 -SHAKE stats (type/ave/delta) on step 115000 - 3 1.00006 6.40936e-06 - 4 109.47 0.000576714 ----------------- Step 115000 ----- CPU = 332.5067 (sec) ---------------- -TotEng = -3495.8845 KinEng = 601.8524 Temp = 277.3475 -PotEng = -4097.7369 E_bond = 3.9768 E_angle = 2.3358 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 815.0190 -E_coul = 14741.8166 E_long = -19660.8850 Press = 992.9492 -Volume = 10710.3115 -SHAKE stats (type/ave/delta) on step 116000 - 3 0.999928 3.63058e-06 - 4 109.47 0.00034768 ----------------- Step 116000 ----- CPU = 335.5405 (sec) ---------------- -TotEng = -3374.0280 KinEng = 636.8764 Temp = 293.4874 -PotEng = -4010.9045 E_bond = 2.5428 E_angle = 2.5664 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.9978 -E_coul = 14859.3955 E_long = -19659.4070 Press = 913.0347 -Volume = 10810.8144 -SHAKE stats (type/ave/delta) on step 117000 - 3 1.00003 2.30345e-05 - 4 109.47 0.00192538 ----------------- Step 117000 ----- CPU = 338.6950 (sec) ---------------- -TotEng = -3313.4664 KinEng = 662.3516 Temp = 305.2270 -PotEng = -3975.8180 E_bond = 6.1516 E_angle = 3.8757 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.5778 -E_coul = 14942.2895 E_long = -19659.7127 Press = -995.3307 -Volume = 10987.5686 -SHAKE stats (type/ave/delta) on step 118000 - 3 0.999996 7.19004e-06 - 4 109.47 0.000630781 ----------------- Step 118000 ----- CPU = 341.8063 (sec) ---------------- -TotEng = -3298.2968 KinEng = 691.5002 Temp = 318.6593 -PotEng = -3989.7970 E_bond = 1.8073 E_angle = 3.1058 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 673.3213 -E_coul = 14992.3046 E_long = -19660.3361 Press = -1652.6538 -Volume = 10921.7065 -SHAKE stats (type/ave/delta) on step 119000 - 3 1.00011 6.89618e-06 - 4 109.47 0.000739825 ----------------- Step 119000 ----- CPU = 344.8248 (sec) ---------------- -TotEng = -3417.6541 KinEng = 650.9703 Temp = 299.9822 -PotEng = -4068.6244 E_bond = 3.6531 E_angle = 2.7789 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.6714 -E_coul = 14856.2699 E_long = -19661.9978 Press = -692.8759 -Volume = 10994.6875 -SHAKE stats (type/ave/delta) on step 120000 - 3 1.00001 3.72269e-06 - 4 109.47 0.000416404 ----------------- Step 120000 ----- CPU = 347.8855 (sec) ---------------- -TotEng = -3280.8090 KinEng = 668.2423 Temp = 307.9416 -PotEng = -3949.0513 E_bond = 1.4871 E_angle = 3.4656 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.9338 -E_coul = 15003.3635 E_long = -19658.3014 Press = -417.3395 -Volume = 10984.9811 -SHAKE stats (type/ave/delta) on step 121000 - 3 1.00012 5.83072e-06 - 4 109.47 0.000483232 ----------------- Step 121000 ----- CPU = 350.9520 (sec) ---------------- -TotEng = -3394.8730 KinEng = 671.3578 Temp = 309.3772 -PotEng = -4066.2308 E_bond = 6.6625 E_angle = 3.0837 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 821.2210 -E_coul = 14766.3283 E_long = -19663.5263 Press = 691.1164 -Volume = 10797.7869 -SHAKE stats (type/ave/delta) on step 122000 - 3 0.999999 8.86904e-06 - 4 109.47 0.000950445 ----------------- Step 122000 ----- CPU = 354.0047 (sec) ---------------- -TotEng = -3322.2776 KinEng = 696.0282 Temp = 320.7459 -PotEng = -4018.3058 E_bond = 0.6129 E_angle = 4.1104 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.9645 -E_coul = 14873.3232 E_long = -19660.3168 Press = 647.5424 -Volume = 10750.0603 -SHAKE stats (type/ave/delta) on step 123000 - 3 1.00003 3.9816e-06 - 4 109.47 0.000457901 ----------------- Step 123000 ----- CPU = 357.0446 (sec) ---------------- -TotEng = -3367.5255 KinEng = 668.9146 Temp = 308.2513 -PotEng = -4036.4401 E_bond = 3.2097 E_angle = 3.4247 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.7759 -E_coul = 14832.8292 E_long = -19661.6797 Press = 1192.2157 -Volume = 10606.5657 -SHAKE stats (type/ave/delta) on step 124000 - 3 0.999916 5.01957e-06 - 4 109.47 0.000410395 ----------------- Step 124000 ----- CPU = 360.0607 (sec) ---------------- -TotEng = -3344.2282 KinEng = 651.6431 Temp = 300.2922 -PotEng = -3995.8713 E_bond = 0.9952 E_angle = 4.9049 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.9570 -E_coul = 14935.4349 E_long = -19661.1633 Press = -675.3936 -Volume = 10973.2576 -SHAKE stats (type/ave/delta) on step 125000 - 3 0.999871 1.11664e-05 - 4 109.47 0.000767423 ----------------- Step 125000 ----- CPU = 363.1556 (sec) ---------------- -TotEng = -3399.9429 KinEng = 624.1474 Temp = 287.6216 -PotEng = -4024.0904 E_bond = 3.2131 E_angle = 5.2519 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.5039 -E_coul = 14882.1988 E_long = -19661.2581 Press = -362.3505 -Volume = 10860.2947 -SHAKE stats (type/ave/delta) on step 126000 - 3 1.00008 4.35923e-06 - 4 109.47 0.000435403 ----------------- Step 126000 ----- CPU = 366.1733 (sec) ---------------- -TotEng = -3419.4937 KinEng = 651.6097 Temp = 300.2768 -PotEng = -4071.1034 E_bond = 0.9498 E_angle = 3.0348 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.0406 -E_coul = 14851.4476 E_long = -19660.5763 Press = -318.1974 -Volume = 10639.9537 -SHAKE stats (type/ave/delta) on step 127000 - 3 1.00016 6.10133e-06 - 4 109.47 0.000495013 ----------------- Step 127000 ----- CPU = 368.9568 (sec) ---------------- -TotEng = -3377.0798 KinEng = 654.2036 Temp = 301.4722 -PotEng = -4031.2834 E_bond = 2.7114 E_angle = 4.5803 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.7183 -E_coul = 14824.3052 E_long = -19660.5987 Press = 1213.6665 -Volume = 10897.2392 -SHAKE stats (type/ave/delta) on step 128000 - 3 1.00008 1.00763e-05 - 4 109.47 0.000935974 ----------------- Step 128000 ----- CPU = 371.7455 (sec) ---------------- -TotEng = -3393.2483 KinEng = 636.8501 Temp = 293.4753 -PotEng = -4030.0983 E_bond = 2.5258 E_angle = 3.2037 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.2476 -E_coul = 14870.7497 E_long = -19662.8252 Press = -33.2253 -Volume = 10810.3717 -SHAKE stats (type/ave/delta) on step 129000 - 3 0.999973 4.19415e-06 - 4 109.47 0.000387569 ----------------- Step 129000 ----- CPU = 374.6385 (sec) ---------------- -TotEng = -3383.3370 KinEng = 640.8549 Temp = 295.3208 -PotEng = -4024.1919 E_bond = 1.6124 E_angle = 2.9204 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.3684 -E_coul = 14887.0488 E_long = -19658.1419 Press = -621.6505 -Volume = 10870.4005 -SHAKE stats (type/ave/delta) on step 130000 - 3 1.00007 3.78486e-06 - 4 109.47 0.00036072 ----------------- Step 130000 ----- CPU = 377.4728 (sec) ---------------- -TotEng = -3393.8695 KinEng = 658.2409 Temp = 303.3326 -PotEng = -4052.1104 E_bond = 3.6074 E_angle = 4.9245 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.9998 -E_coul = 14810.6764 E_long = -19660.3185 Press = 848.2091 -Volume = 10817.6785 -SHAKE stats (type/ave/delta) on step 131000 - 3 1 5.26629e-06 - 4 109.47 0.000484598 ----------------- Step 131000 ----- CPU = 380.3035 (sec) ---------------- -TotEng = -3314.3717 KinEng = 672.6307 Temp = 309.9638 -PotEng = -3987.0024 E_bond = 0.8443 E_angle = 4.9260 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.8467 -E_coul = 14955.1629 E_long = -19662.7823 Press = -638.2529 -Volume = 10881.6356 -SHAKE stats (type/ave/delta) on step 132000 - 3 1.00009 4.32837e-06 - 4 109.47 0.000384367 ----------------- Step 132000 ----- CPU = 383.1233 (sec) ---------------- -TotEng = -3387.6614 KinEng = 636.1996 Temp = 293.1755 -PotEng = -4023.8610 E_bond = 4.1645 E_angle = 4.1172 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.6356 -E_coul = 14880.4545 E_long = -19659.2327 Press = -677.9037 -Volume = 10932.7864 -SHAKE stats (type/ave/delta) on step 133000 - 3 1.00024 4.25521e-06 - 4 109.47 0.000406432 ----------------- Step 133000 ----- CPU = 385.9476 (sec) ---------------- -TotEng = -3394.1305 KinEng = 660.1601 Temp = 304.2171 -PotEng = -4054.2906 E_bond = 2.3048 E_angle = 1.9608 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.5905 -E_coul = 14810.6695 E_long = -19661.8162 Press = 592.7893 -Volume = 10922.0717 -SHAKE stats (type/ave/delta) on step 134000 - 3 0.999987 9.6304e-06 - 4 109.47 0.000963537 ----------------- Step 134000 ----- CPU = 388.7510 (sec) ---------------- -TotEng = -3420.5803 KinEng = 660.3900 Temp = 304.3230 -PotEng = -4080.9703 E_bond = 4.1777 E_angle = 4.3306 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.9537 -E_coul = 14788.2137 E_long = -19658.6460 Press = -138.3003 -Volume = 10936.1568 -SHAKE stats (type/ave/delta) on step 135000 - 3 1.00005 5.07398e-06 - 4 109.47 0.000527725 ----------------- Step 135000 ----- CPU = 391.4779 (sec) ---------------- -TotEng = -3336.2423 KinEng = 654.6788 Temp = 301.6912 -PotEng = -3990.9210 E_bond = 3.3463 E_angle = 3.6145 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.4699 -E_coul = 14926.8046 E_long = -19661.1563 Press = -657.0292 -Volume = 11006.4050 -SHAKE stats (type/ave/delta) on step 136000 - 3 1.0001 4.19806e-06 - 4 109.47 0.000451176 ----------------- Step 136000 ----- CPU = 394.2383 (sec) ---------------- -TotEng = -3388.4359 KinEng = 653.3650 Temp = 301.0857 -PotEng = -4041.8009 E_bond = 0.5374 E_angle = 5.3702 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.6845 -E_coul = 14862.8362 E_long = -19658.2292 Press = -492.1541 -Volume = 10937.3455 -SHAKE stats (type/ave/delta) on step 137000 - 3 1.00011 4.31795e-06 - 4 109.47 0.000430235 ----------------- Step 137000 ----- CPU = 397.1449 (sec) ---------------- -TotEng = -3348.2206 KinEng = 679.5174 Temp = 313.1374 -PotEng = -4027.7380 E_bond = 6.1422 E_angle = 4.0115 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.4941 -E_coul = 14863.7881 E_long = -19658.1738 Press = 657.2767 -Volume = 10790.2599 -SHAKE stats (type/ave/delta) on step 138000 - 3 0.999981 1.34491e-05 - 4 109.47 0.000907825 ----------------- Step 138000 ----- CPU = 399.9022 (sec) ---------------- -TotEng = -3454.8721 KinEng = 662.1925 Temp = 305.1537 -PotEng = -4117.0646 E_bond = 1.2838 E_angle = 3.2208 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.8084 -E_coul = 14807.2416 E_long = -19660.6191 Press = -953.5397 -Volume = 10715.3228 -SHAKE stats (type/ave/delta) on step 139000 - 3 0.999987 5.18549e-06 - 4 109.47 0.000427103 ----------------- Step 139000 ----- CPU = 402.7023 (sec) ---------------- -TotEng = -3279.7187 KinEng = 688.0330 Temp = 317.0616 -PotEng = -3967.7518 E_bond = 4.2002 E_angle = 2.3988 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.5908 -E_coul = 14953.9397 E_long = -19657.8813 Press = -703.1154 -Volume = 11017.7035 -SHAKE stats (type/ave/delta) on step 140000 - 3 1.00004 6.58531e-06 - 4 109.47 0.000531145 ----------------- Step 140000 ----- CPU = 405.4403 (sec) ---------------- -TotEng = -3360.0778 KinEng = 701.0110 Temp = 323.0421 -PotEng = -4061.0888 E_bond = 1.7726 E_angle = 3.0473 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.1335 -E_coul = 14839.8152 E_long = -19661.8574 Press = 390.3087 -Volume = 10683.2838 -SHAKE stats (type/ave/delta) on step 141000 - 3 1.00009 6.39932e-06 - 4 109.47 0.000502806 ----------------- Step 141000 ----- CPU = 408.2651 (sec) ---------------- -TotEng = -3436.1130 KinEng = 623.2848 Temp = 287.2241 -PotEng = -4059.3978 E_bond = 2.3714 E_angle = 3.1531 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.5247 -E_coul = 14832.8854 E_long = -19657.3323 Press = -97.5899 -Volume = 10737.0048 -SHAKE stats (type/ave/delta) on step 142000 - 3 0.999903 4.98918e-06 - 4 109.47 0.000519539 ----------------- Step 142000 ----- CPU = 411.0304 (sec) ---------------- -TotEng = -3391.3939 KinEng = 636.0923 Temp = 293.1261 -PotEng = -4027.4863 E_bond = 2.3803 E_angle = 3.2620 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 830.0699 -E_coul = 14797.1887 E_long = -19660.3871 Press = 1323.5003 -Volume = 10890.0938 -SHAKE stats (type/ave/delta) on step 143000 - 3 1.00007 5.49045e-06 - 4 109.47 0.000586214 ----------------- Step 143000 ----- CPU = 413.7813 (sec) ---------------- -TotEng = -3403.7951 KinEng = 652.1795 Temp = 300.5394 -PotEng = -4055.9746 E_bond = 0.3781 E_angle = 2.0952 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.7529 -E_coul = 14820.8768 E_long = -19661.0777 Press = 514.8894 -Volume = 10843.1666 -SHAKE stats (type/ave/delta) on step 144000 - 3 1.00001 3.89858e-06 - 4 109.47 0.000385432 ----------------- Step 144000 ----- CPU = 416.5255 (sec) ---------------- -TotEng = -3348.7793 KinEng = 610.5846 Temp = 281.3715 -PotEng = -3959.3639 E_bond = 2.7670 E_angle = 3.2757 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.7164 -E_coul = 14934.0335 E_long = -19660.1564 Press = 285.7944 -Volume = 11195.6596 -SHAKE stats (type/ave/delta) on step 145000 - 3 1.00004 1.11143e-05 - 4 109.47 0.000710027 ----------------- Step 145000 ----- CPU = 419.2787 (sec) ---------------- -TotEng = -3366.7825 KinEng = 663.4991 Temp = 305.7558 -PotEng = -4030.2817 E_bond = 0.6107 E_angle = 1.5383 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.3616 -E_coul = 14908.9917 E_long = -19659.7839 Press = -477.8017 -Volume = 10743.5489 -SHAKE stats (type/ave/delta) on step 146000 - 3 0.999967 4.17283e-06 - 4 109.47 0.000349364 ----------------- Step 146000 ----- CPU = 422.0742 (sec) ---------------- -TotEng = -3406.6421 KinEng = 622.3722 Temp = 286.8035 -PotEng = -4029.0142 E_bond = 2.3503 E_angle = 1.4432 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.3459 -E_coul = 14865.1527 E_long = -19661.3064 Press = -81.3410 -Volume = 10700.2869 -SHAKE stats (type/ave/delta) on step 147000 - 3 1.00004 6.23928e-06 - 4 109.47 0.000575402 ----------------- Step 147000 ----- CPU = 424.9273 (sec) ---------------- -TotEng = -3358.9634 KinEng = 650.8788 Temp = 299.9401 -PotEng = -4009.8422 E_bond = 1.1465 E_angle = 2.2949 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.9075 -E_coul = 14899.1306 E_long = -19656.3217 Press = 303.2794 -Volume = 10801.0390 -SHAKE stats (type/ave/delta) on step 148000 - 3 1.00005 3.63649e-06 - 4 109.47 0.000374064 ----------------- Step 148000 ----- CPU = 427.7562 (sec) ---------------- -TotEng = -3331.9661 KinEng = 655.9377 Temp = 302.2713 -PotEng = -3987.9038 E_bond = 1.6138 E_angle = 2.8048 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.7973 -E_coul = 14903.3311 E_long = -19660.4507 Press = 554.2662 -Volume = 10922.9907 -SHAKE stats (type/ave/delta) on step 149000 - 3 1.00013 1.57867e-05 - 4 109.47 0.00156779 ----------------- Step 149000 ----- CPU = 430.6150 (sec) ---------------- -TotEng = -3361.0143 KinEng = 638.6898 Temp = 294.3231 -PotEng = -3999.7041 E_bond = 3.0293 E_angle = 2.1948 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.6280 -E_coul = 14919.7514 E_long = -19658.3076 Press = -677.2225 -Volume = 10963.1417 -SHAKE stats (type/ave/delta) on step 150000 - 3 0.999892 9.01807e-06 - 4 109.47 0.00090011 ----------------- Step 150000 ----- CPU = 433.4568 (sec) ---------------- -TotEng = -3337.1051 KinEng = 645.9994 Temp = 297.6915 -PotEng = -3983.1044 E_bond = 0.9927 E_angle = 2.5035 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.9062 -E_coul = 14977.3216 E_long = -19659.8284 Press = -998.9553 -Volume = 10932.4991 -SHAKE stats (type/ave/delta) on step 151000 - 3 1.00001 1.04155e-05 - 4 109.47 0.00116421 ----------------- Step 151000 ----- CPU = 436.2796 (sec) ---------------- -TotEng = -3366.4941 KinEng = 646.8977 Temp = 298.1054 -PotEng = -4013.3917 E_bond = 2.2337 E_angle = 1.9227 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.0372 -E_coul = 14881.9602 E_long = -19658.5456 Press = -82.4569 -Volume = 11278.5738 -SHAKE stats (type/ave/delta) on step 152000 - 3 1.00011 6.73912e-06 - 4 109.47 0.000739635 ----------------- Step 152000 ----- CPU = 439.0695 (sec) ---------------- -TotEng = -3358.8031 KinEng = 632.7065 Temp = 291.5658 -PotEng = -3991.5096 E_bond = 0.8479 E_angle = 3.2514 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.4870 -E_coul = 14913.0980 E_long = -19658.1938 Press = -94.3575 -Volume = 10933.5095 -SHAKE stats (type/ave/delta) on step 153000 - 3 1.00002 9.28389e-06 - 4 109.47 0.00106319 ----------------- Step 153000 ----- CPU = 441.8476 (sec) ---------------- -TotEng = -3322.0891 KinEng = 640.6446 Temp = 295.2239 -PotEng = -3962.7338 E_bond = 2.0090 E_angle = 3.5121 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.2535 -E_coul = 14962.5582 E_long = -19660.0665 Press = -766.5271 -Volume = 11105.0047 -SHAKE stats (type/ave/delta) on step 154000 - 3 1.00007 3.84743e-06 - 4 109.47 0.000390298 ----------------- Step 154000 ----- CPU = 444.6146 (sec) ---------------- -TotEng = -3336.1794 KinEng = 634.7696 Temp = 292.5165 -PotEng = -3970.9490 E_bond = 0.5976 E_angle = 4.0289 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.2244 -E_coul = 14975.9895 E_long = -19658.7893 Press = -630.4442 -Volume = 11010.4875 -SHAKE stats (type/ave/delta) on step 155000 - 3 1.00011 3.74624e-06 - 4 109.47 0.000377915 ----------------- Step 155000 ----- CPU = 447.4201 (sec) ---------------- -TotEng = -3359.3644 KinEng = 636.1437 Temp = 293.1497 -PotEng = -3995.5081 E_bond = 2.5790 E_angle = 3.9699 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.5532 -E_coul = 14929.9243 E_long = -19657.5345 Press = -463.4539 -Volume = 11050.2078 -SHAKE stats (type/ave/delta) on step 156000 - 3 0.999908 4.24867e-06 - 4 109.47 0.000410508 ----------------- Step 156000 ----- CPU = 450.2599 (sec) ---------------- -TotEng = -3374.1982 KinEng = 653.1318 Temp = 300.9783 -PotEng = -4027.3299 E_bond = 1.5008 E_angle = 3.0005 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.0064 -E_coul = 14831.5920 E_long = -19656.4297 Press = 432.4947 -Volume = 10914.5452 -SHAKE stats (type/ave/delta) on step 157000 - 3 1.00005 7.96652e-06 - 4 109.47 0.000583763 ----------------- Step 157000 ----- CPU = 453.1238 (sec) ---------------- -TotEng = -3321.8393 KinEng = 658.4472 Temp = 303.4277 -PotEng = -3980.2866 E_bond = 2.1883 E_angle = 1.7379 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.1372 -E_coul = 14942.9870 E_long = -19662.3368 Press = -31.2892 -Volume = 10831.6985 -SHAKE stats (type/ave/delta) on step 158000 - 3 0.999986 8.19616e-06 - 4 109.47 0.00105104 ----------------- Step 158000 ----- CPU = 456.1009 (sec) ---------------- -TotEng = -3332.5639 KinEng = 676.5225 Temp = 311.7572 -PotEng = -4009.0864 E_bond = 3.6872 E_angle = 2.1963 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.3403 -E_coul = 14868.8494 E_long = -19660.1595 Press = 928.0474 -Volume = 10837.1917 -SHAKE stats (type/ave/delta) on step 159000 - 3 1 7.78193e-06 - 4 109.47 0.000577404 ----------------- Step 159000 ----- CPU = 458.9435 (sec) ---------------- -TotEng = -3399.4066 KinEng = 684.7182 Temp = 315.5340 -PotEng = -4084.1247 E_bond = 0.7782 E_angle = 1.7012 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.9302 -E_coul = 14797.0264 E_long = -19658.5607 Press = 409.1778 -Volume = 10550.5124 -SHAKE stats (type/ave/delta) on step 160000 - 3 1.00002 7.13595e-06 - 4 109.47 0.000597131 ----------------- Step 160000 ----- CPU = 461.8091 (sec) ---------------- -TotEng = -3391.3312 KinEng = 657.9380 Temp = 303.1931 -PotEng = -4049.2692 E_bond = 1.9939 E_angle = 2.6185 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.7801 -E_coul = 14895.3845 E_long = -19659.0461 Press = -1162.8433 -Volume = 10737.5778 -SHAKE stats (type/ave/delta) on step 161000 - 3 0.999966 6.83235e-06 - 4 109.47 0.000797535 ----------------- Step 161000 ----- CPU = 464.6462 (sec) ---------------- -TotEng = -3359.8220 KinEng = 653.7544 Temp = 301.2652 -PotEng = -4013.5765 E_bond = 3.1707 E_angle = 1.0356 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 801.7858 -E_coul = 14843.0129 E_long = -19662.5815 Press = 1387.3917 -Volume = 10736.8011 -SHAKE stats (type/ave/delta) on step 162000 - 3 0.999928 1.16285e-05 - 4 109.47 0.000967873 ----------------- Step 162000 ----- CPU = 467.4649 (sec) ---------------- -TotEng = -3389.1338 KinEng = 629.9143 Temp = 290.2791 -PotEng = -4019.0481 E_bond = 1.8854 E_angle = 1.9918 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.2794 -E_coul = 14934.0600 E_long = -19660.2647 Press = -739.3613 -Volume = 10828.9625 -SHAKE stats (type/ave/delta) on step 163000 - 3 0.99996 1.19117e-05 - 4 109.47 0.00111141 ----------------- Step 163000 ----- CPU = 470.3361 (sec) ---------------- -TotEng = -3359.3468 KinEng = 663.6050 Temp = 305.8046 -PotEng = -4022.9518 E_bond = 1.9972 E_angle = 2.8550 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.9906 -E_coul = 14900.6998 E_long = -19661.4944 Press = -601.9193 -Volume = 10719.6658 -SHAKE stats (type/ave/delta) on step 164000 - 3 1.00011 4.59021e-06 - 4 109.47 0.000433519 ----------------- Step 164000 ----- CPU = 473.1813 (sec) ---------------- -TotEng = -3381.7147 KinEng = 645.1355 Temp = 297.2934 -PotEng = -4026.8502 E_bond = 3.3048 E_angle = 1.8025 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.2452 -E_coul = 14852.9522 E_long = -19662.1549 Press = 447.6106 -Volume = 10735.8703 -SHAKE stats (type/ave/delta) on step 165000 - 3 0.999957 3.88014e-06 - 4 109.47 0.000452611 ----------------- Step 165000 ----- CPU = 476.0140 (sec) ---------------- -TotEng = -3373.3049 KinEng = 648.9734 Temp = 299.0620 -PotEng = -4022.2783 E_bond = 1.4179 E_angle = 5.6884 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.9445 -E_coul = 14870.0243 E_long = -19661.3534 Press = 643.9490 -Volume = 10593.9170 -SHAKE stats (type/ave/delta) on step 166000 - 3 1.00004 3.56161e-06 - 4 109.47 0.000380128 ----------------- Step 166000 ----- CPU = 478.7729 (sec) ---------------- -TotEng = -3371.0816 KinEng = 672.7190 Temp = 310.0045 -PotEng = -4043.8006 E_bond = 3.7853 E_angle = 4.3805 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.1886 -E_coul = 14816.8425 E_long = -19659.9976 Press = 737.3304 -Volume = 10827.9619 -SHAKE stats (type/ave/delta) on step 167000 - 3 0.999984 5.24415e-06 - 4 109.47 0.000473063 ----------------- Step 167000 ----- CPU = 481.5921 (sec) ---------------- -TotEng = -3375.1603 KinEng = 668.0290 Temp = 307.8433 -PotEng = -4043.1893 E_bond = 1.3766 E_angle = 3.3827 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.4178 -E_coul = 14826.1063 E_long = -19659.4728 Press = 333.3098 -Volume = 10901.2392 -SHAKE stats (type/ave/delta) on step 168000 - 3 0.999959 3.78728e-06 - 4 109.47 0.000356255 ----------------- Step 168000 ----- CPU = 484.5041 (sec) ---------------- -TotEng = -3271.8448 KinEng = 675.7699 Temp = 311.4104 -PotEng = -3947.6146 E_bond = 1.6605 E_angle = 3.1445 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.4745 -E_coul = 14990.5283 E_long = -19659.4224 Press = -649.8821 -Volume = 11154.6398 -SHAKE stats (type/ave/delta) on step 169000 - 3 1.00001 5.2443e-06 - 4 109.47 0.000549345 ----------------- Step 169000 ----- CPU = 487.4203 (sec) ---------------- -TotEng = -3406.8287 KinEng = 638.8282 Temp = 294.3868 -PotEng = -4045.6569 E_bond = 3.4758 E_angle = 4.2149 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.8770 -E_coul = 14820.5434 E_long = -19659.7679 Press = 451.0282 -Volume = 10956.1334 -SHAKE stats (type/ave/delta) on step 170000 - 3 0.999994 5.95582e-06 - 4 109.47 0.000485248 ----------------- Step 170000 ----- CPU = 490.2189 (sec) ---------------- -TotEng = -3373.1979 KinEng = 630.5830 Temp = 290.5873 -PotEng = -4003.7809 E_bond = 1.8546 E_angle = 3.1629 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.3109 -E_coul = 14914.6234 E_long = -19660.7327 Press = -295.7007 -Volume = 11033.2100 -SHAKE stats (type/ave/delta) on step 171000 - 3 1.00007 5.74627e-06 - 4 109.47 0.000478217 ----------------- Step 171000 ----- CPU = 493.0045 (sec) ---------------- -TotEng = -3376.6345 KinEng = 666.6413 Temp = 307.2038 -PotEng = -4043.2758 E_bond = 1.7380 E_angle = 2.1979 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 810.5209 -E_coul = 14801.7417 E_long = -19659.4743 Press = 729.0194 -Volume = 10959.0037 -SHAKE stats (type/ave/delta) on step 172000 - 3 1.00012 1.14642e-05 - 4 109.47 0.000967425 ----------------- Step 172000 ----- CPU = 495.8187 (sec) ---------------- -TotEng = -3374.3357 KinEng = 654.8660 Temp = 301.7774 -PotEng = -4029.2017 E_bond = 1.5036 E_angle = 3.9766 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.5537 -E_coul = 14913.0771 E_long = -19663.3127 Press = -736.8370 -Volume = 10752.8507 -SHAKE stats (type/ave/delta) on step 173000 - 3 1.00001 6.56029e-06 - 4 109.47 0.000635969 ----------------- Step 173000 ----- CPU = 498.7069 (sec) ---------------- -TotEng = -3389.5278 KinEng = 664.3654 Temp = 306.1550 -PotEng = -4053.8932 E_bond = 2.1152 E_angle = 1.3228 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.7913 -E_coul = 14807.5413 E_long = -19662.6639 Press = 699.1520 -Volume = 11008.2501 -SHAKE stats (type/ave/delta) on step 174000 - 3 0.999959 4.46643e-06 - 4 109.47 0.000426321 ----------------- Step 174000 ----- CPU = 501.5370 (sec) ---------------- -TotEng = -3366.6312 KinEng = 660.3895 Temp = 304.3228 -PotEng = -4027.0206 E_bond = 2.2211 E_angle = 3.1274 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.5374 -E_coul = 14893.5765 E_long = -19661.4830 Press = -353.7406 -Volume = 10949.3759 -SHAKE stats (type/ave/delta) on step 175000 - 3 1.00006 6.02188e-06 - 4 109.47 0.000555384 ----------------- Step 175000 ----- CPU = 504.2958 (sec) ---------------- -TotEng = -3340.3695 KinEng = 683.4570 Temp = 314.9528 -PotEng = -4023.8265 E_bond = 1.4370 E_angle = 2.3146 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.4190 -E_coul = 14854.3908 E_long = -19658.3878 Press = 612.1355 -Volume = 10780.8917 -SHAKE stats (type/ave/delta) on step 176000 - 3 1.00006 4.95427e-06 - 4 109.47 0.000460893 ----------------- Step 176000 ----- CPU = 507.0656 (sec) ---------------- -TotEng = -3354.6619 KinEng = 635.6993 Temp = 292.9450 -PotEng = -3990.3611 E_bond = 1.1150 E_angle = 0.9311 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.1701 -E_coul = 14982.9770 E_long = -19658.5543 Press = -1488.9386 -Volume = 11194.3994 -SHAKE stats (type/ave/delta) on step 177000 - 3 0.999975 4.53779e-06 - 4 109.47 0.000474505 ----------------- Step 177000 ----- CPU = 509.8678 (sec) ---------------- -TotEng = -3324.7657 KinEng = 653.0550 Temp = 300.9429 -PotEng = -3977.8207 E_bond = 2.8680 E_angle = 2.8383 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.0111 -E_coul = 14961.1238 E_long = -19660.6619 Press = 160.0724 -Volume = 10733.5672 -SHAKE stats (type/ave/delta) on step 178000 - 3 0.999999 3.62234e-06 - 4 109.47 0.000402116 ----------------- Step 178000 ----- CPU = 512.7514 (sec) ---------------- -TotEng = -3349.6862 KinEng = 665.4461 Temp = 306.6530 -PotEng = -4015.1323 E_bond = 0.4950 E_angle = 3.7576 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.3041 -E_coul = 14913.7766 E_long = -19660.4657 Press = -372.8585 -Volume = 10920.3687 -SHAKE stats (type/ave/delta) on step 179000 - 3 1.00002 1.35324e-05 - 4 109.47 0.000883816 ----------------- Step 179000 ----- CPU = 515.7294 (sec) ---------------- -TotEng = -3378.3721 KinEng = 651.9921 Temp = 300.4531 -PotEng = -4030.3642 E_bond = 1.7310 E_angle = 2.4825 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.4694 -E_coul = 14880.3976 E_long = -19660.4447 Press = -698.4335 -Volume = 11005.2307 -SHAKE stats (type/ave/delta) on step 180000 - 3 0.999934 8.89177e-06 - 4 109.47 0.000787643 ----------------- Step 180000 ----- CPU = 518.5002 (sec) ---------------- -TotEng = -3412.9989 KinEng = 664.8666 Temp = 306.3859 -PotEng = -4077.8655 E_bond = 1.4557 E_angle = 2.8758 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.2293 -E_coul = 14808.4834 E_long = -19657.9096 Press = -385.6632 -Volume = 10902.3421 -SHAKE stats (type/ave/delta) on step 181000 - 3 1 8.42573e-06 - 4 109.47 0.000704698 ----------------- Step 181000 ----- CPU = 521.2881 (sec) ---------------- -TotEng = -3454.8784 KinEng = 641.5335 Temp = 295.6335 -PotEng = -4096.4119 E_bond = 2.5992 E_angle = 0.9559 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 808.9799 -E_coul = 14754.2511 E_long = -19663.1982 Press = 654.7967 -Volume = 10707.9188 -SHAKE stats (type/ave/delta) on step 182000 - 3 0.999937 5.21064e-06 - 4 109.47 0.000390266 ----------------- Step 182000 ----- CPU = 524.1193 (sec) ---------------- -TotEng = -3413.5590 KinEng = 649.1446 Temp = 299.1409 -PotEng = -4062.7036 E_bond = 0.8528 E_angle = 2.8127 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 839.8613 -E_coul = 14754.5337 E_long = -19660.7642 Press = 1774.6635 -Volume = 10790.2314 -SHAKE stats (type/ave/delta) on step 183000 - 3 1.00004 4.08773e-06 - 4 109.47 0.000396161 ----------------- Step 183000 ----- CPU = 526.9424 (sec) ---------------- -TotEng = -3304.6105 KinEng = 683.9061 Temp = 315.1598 -PotEng = -3988.5165 E_bond = 0.9482 E_angle = 3.3145 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 679.3227 -E_coul = 14988.6922 E_long = -19660.7941 Press = -1212.2021 -Volume = 10804.6394 -SHAKE stats (type/ave/delta) on step 184000 - 3 0.99997 1.29036e-05 - 4 109.47 0.00115095 ----------------- Step 184000 ----- CPU = 529.6874 (sec) ---------------- -TotEng = -3389.5555 KinEng = 631.2384 Temp = 290.8893 -PotEng = -4020.7939 E_bond = 1.7207 E_angle = 3.2433 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.3829 -E_coul = 14935.9283 E_long = -19661.0691 Press = -866.5732 -Volume = 10673.8657 -SHAKE stats (type/ave/delta) on step 185000 - 3 1.00011 4.89012e-06 - 4 109.47 0.000389315 ----------------- Step 185000 ----- CPU = 532.4280 (sec) ---------------- -TotEng = -3374.7782 KinEng = 654.4280 Temp = 301.5756 -PotEng = -4029.2062 E_bond = 2.2437 E_angle = 2.3011 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.3400 -E_coul = 14857.0355 E_long = -19661.1265 Press = 515.8396 -Volume = 10808.5356 -SHAKE stats (type/ave/delta) on step 186000 - 3 1.00004 4.12924e-06 - 4 109.47 0.000386083 ----------------- Step 186000 ----- CPU = 535.1571 (sec) ---------------- -TotEng = -3413.3386 KinEng = 630.1263 Temp = 290.3768 -PotEng = -4043.4649 E_bond = 0.6828 E_angle = 2.6800 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.3733 -E_coul = 14840.1945 E_long = -19659.3956 Press = 92.6842 -Volume = 10920.2777 -SHAKE stats (type/ave/delta) on step 187000 - 3 1.00005 8.75526e-06 - 4 109.47 0.000555188 ----------------- Step 187000 ----- CPU = 537.8751 (sec) ---------------- -TotEng = -3345.2810 KinEng = 643.1992 Temp = 296.4011 -PotEng = -3988.4802 E_bond = 1.2720 E_angle = 5.0280 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.6983 -E_coul = 14936.3759 E_long = -19661.8543 Press = -660.8484 -Volume = 11086.8345 -SHAKE stats (type/ave/delta) on step 188000 - 3 0.999898 5.16044e-06 - 4 109.47 0.000556949 ----------------- Step 188000 ----- CPU = 540.6614 (sec) ---------------- -TotEng = -3364.7365 KinEng = 643.9434 Temp = 296.7441 -PotEng = -4008.6799 E_bond = 1.9051 E_angle = 2.6403 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.9789 -E_coul = 14906.0342 E_long = -19661.2384 Press = 209.7273 -Volume = 10775.9316 -SHAKE stats (type/ave/delta) on step 189000 - 3 0.999959 4.09299e-06 - 4 109.47 0.000375729 ----------------- Step 189000 ----- CPU = 543.3715 (sec) ---------------- -TotEng = -3389.8769 KinEng = 658.2249 Temp = 303.3253 -PotEng = -4048.1019 E_bond = 0.8845 E_angle = 3.8065 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.5694 -E_coul = 14834.7453 E_long = -19659.1076 Press = -419.5110 -Volume = 11268.2437 -SHAKE stats (type/ave/delta) on step 190000 - 3 1.00006 1.11228e-05 - 4 109.47 0.000871196 ----------------- Step 190000 ----- CPU = 546.2414 (sec) ---------------- -TotEng = -3344.0295 KinEng = 683.6271 Temp = 315.0312 -PotEng = -4027.6565 E_bond = 3.5981 E_angle = 2.8716 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.7883 -E_coul = 14868.0937 E_long = -19660.0082 Press = -298.2063 -Volume = 11005.2609 -SHAKE stats (type/ave/delta) on step 191000 - 3 1.00009 7.38632e-06 - 4 109.47 0.000571751 ----------------- Step 191000 ----- CPU = 548.9945 (sec) ---------------- -TotEng = -3342.6671 KinEng = 656.2429 Temp = 302.4120 -PotEng = -3998.9100 E_bond = 2.1045 E_angle = 2.4439 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.5152 -E_coul = 14899.6056 E_long = -19659.5793 Press = 110.6726 -Volume = 11112.5101 -SHAKE stats (type/ave/delta) on step 192000 - 3 0.999932 9.7463e-06 - 4 109.47 0.00129009 ----------------- Step 192000 ----- CPU = 551.7823 (sec) ---------------- -TotEng = -3401.9701 KinEng = 629.2023 Temp = 289.9510 -PotEng = -4031.1724 E_bond = 2.2957 E_angle = 6.5245 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 823.4198 -E_coul = 14797.0040 E_long = -19660.4164 Press = 1314.6875 -Volume = 10857.3591 -SHAKE stats (type/ave/delta) on step 193000 - 3 1.00001 5.10895e-06 - 4 109.47 0.000442237 ----------------- Step 193000 ----- CPU = 554.5179 (sec) ---------------- -TotEng = -3368.2737 KinEng = 647.0186 Temp = 298.1612 -PotEng = -4015.2923 E_bond = 1.8328 E_angle = 4.2528 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 692.5810 -E_coul = 14946.4557 E_long = -19660.4146 Press = -1493.5148 -Volume = 10924.6318 -SHAKE stats (type/ave/delta) on step 194000 - 3 1.00007 4.29237e-06 - 4 109.47 0.000390515 ----------------- Step 194000 ----- CPU = 557.2795 (sec) ---------------- -TotEng = -3318.5638 KinEng = 691.7256 Temp = 318.7632 -PotEng = -4010.2894 E_bond = 2.4981 E_angle = 2.2289 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.5140 -E_coul = 14915.8431 E_long = -19661.3734 Press = -650.0844 -Volume = 11128.2519 -SHAKE stats (type/ave/delta) on step 195000 - 3 1.00012 5.30332e-06 - 4 109.47 0.000531929 ----------------- Step 195000 ----- CPU = 560.0275 (sec) ---------------- -TotEng = -3370.5476 KinEng = 651.6238 Temp = 300.2833 -PotEng = -4022.1713 E_bond = 2.5760 E_angle = 3.9513 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.5104 -E_coul = 14858.1040 E_long = -19663.3130 Press = 300.0592 -Volume = 11186.3180 -SHAKE stats (type/ave/delta) on step 196000 - 3 1.00006 5.18303e-06 - 4 109.47 0.000550277 ----------------- Step 196000 ----- CPU = 562.7674 (sec) ---------------- -TotEng = -3346.9759 KinEng = 621.2250 Temp = 286.2749 -PotEng = -3968.2009 E_bond = 0.7588 E_angle = 3.7651 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.9793 -E_coul = 14979.0578 E_long = -19657.7619 Press = -767.6229 -Volume = 11041.5878 -SHAKE stats (type/ave/delta) on step 197000 - 3 0.999946 9.41423e-06 - 4 109.47 0.000711487 ----------------- Step 197000 ----- CPU = 565.5046 (sec) ---------------- -TotEng = -3284.9453 KinEng = 696.3865 Temp = 320.9111 -PotEng = -3981.3318 E_bond = 2.7536 E_angle = 1.9522 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.7002 -E_coul = 14975.5163 E_long = -19658.2541 Press = -717.4402 -Volume = 10724.5144 -SHAKE stats (type/ave/delta) on step 198000 - 3 0.99991 1.40245e-05 - 4 109.47 0.00206325 ----------------- Step 198000 ----- CPU = 568.3125 (sec) ---------------- -TotEng = -3331.5290 KinEng = 669.5490 Temp = 308.5437 -PotEng = -4001.0780 E_bond = 1.4047 E_angle = 1.9224 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.5541 -E_coul = 14956.0578 E_long = -19661.0171 Press = -656.1728 -Volume = 10904.2509 -SHAKE stats (type/ave/delta) on step 199000 - 3 0.99993 8.35649e-06 - 4 109.47 0.00060275 ----------------- Step 199000 ----- CPU = 571.0758 (sec) ---------------- -TotEng = -3358.5069 KinEng = 658.0946 Temp = 303.2653 -PotEng = -4016.6015 E_bond = 3.3520 E_angle = 1.4479 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 828.8928 -E_coul = 14809.0938 E_long = -19659.3880 Press = 2005.6369 -Volume = 10672.0837 -SHAKE stats (type/ave/delta) on step 200000 - 3 0.999889 8.27986e-06 - 4 109.47 0.000683139 ----------------- Step 200000 ----- CPU = 573.8493 (sec) ---------------- -TotEng = -3388.6912 KinEng = 656.3001 Temp = 302.4383 -PotEng = -4044.9912 E_bond = 1.8588 E_angle = 1.0911 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.3618 -E_coul = 14842.5492 E_long = -19661.8521 Press = -157.1481 -Volume = 11167.1974 -Loop time of 573.849 on 8 procs for 200000 steps with 1089 atoms + estimated absolute RMS force accuracy = 0.0020328676 + estimated relative force accuracy = 6.1219205e-06 + using double precision FFTW3 + 3d grid and FFT values/proc = 5415 1152 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 5 5 5 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair lj/cut/coul/long, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (2) pair lj/cut/coul/long/soft, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) neighbor class addition, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +SHAKE stats (type/ave/delta/count) on step 0 + 3 2.00000 1.80042e-05 1080 + 4 328.410 0.00132295 360 +Per MPI rank memory allocation (min/avg/max) = 16.58 | 16.58 | 16.58 Mbytes +Step CPU TotEng KinEng PotEng E_vdwl E_coul E_long Temp Press Volume Density + 0 0 780.01261 972.9364 -192.9238 -201.60296 22007.591 -21999.1 448.35165 1616.5365 19438.038 0.56189244 + 1000 3.3748651 -3238.2101 662.30998 -3900.5201 737.82545 17679.32 -22318.527 305.20779 -6.1174519 11694.312 0.93396578 + 2000 6.3765166 -3304.0117 702.69843 -4006.7101 759.97505 17558.646 -22326.002 323.81973 263.09143 10954.372 0.99705279 + 3000 9.5515233 -3374.3105 645.61122 -4019.9217 794.90163 17506.156 -22322.4 297.51262 594.37679 11019.107 0.9911953 + 4000 12.958468 -3307.504 654.07095 -3961.575 746.46522 17612.789 -22323.459 301.41106 110.01443 11087.214 0.98510653 + 5000 16.813279 -3434.1524 650.2412 -4084.3936 766.73215 17473.668 -22328.042 299.64622 -1.7739979 10732.507 1.0176641 + 6000 21.010615 -3439.4762 640.45979 -4079.9359 767.52405 17477.339 -22325.67 295.13872 -154.02577 10730.068 1.0178954 + 7000 25.134978 -3388.8767 667.10821 -4055.9849 772.91969 17493.63 -22328.04 307.41893 341.4326 10687.358 1.0219632 + 8000 29.241824 -3334.37 658.31793 -3992.6879 709.12852 17619.664 -22324.781 303.36816 -434.38827 10879.048 1.0039561 + 9000 33.364405 -3304.4335 678.70996 -3983.1434 735.09959 17601.804 -22321.575 312.76529 -336.74336 11005.452 0.99242513 +SHAKE stats (type/ave/delta/count) on step 10000 + 3 1.99998 3.56761e-06 1080 + 4 328.410 0.000352385 360 + 10000 37.461728 -3383.5611 641.53744 -4025.0985 716.5926 17581.337 -22326.478 295.63532 -782.08747 10862.615 1.0054749 + 11000 41.513091 -3424.1746 642.91395 -4067.0886 782.36209 17478.651 -22330.169 296.26965 350.91193 10726.93 1.0181931 + 12000 45.47721 -3425.9696 642.46904 -4068.4387 797.17786 17458.658 -22326.536 296.06463 552.98799 10814.186 1.0099777 + 13000 49.035638 -3348.7011 637.57839 -3986.2794 644.56168 17692.915 -22325.724 293.8109 -1936.3808 11072.183 0.98644381 + 14000 53.060766 -3315.5888 646.19172 -3961.7806 725.82424 17637.109 -22326.812 297.78013 -226.61351 10817.842 1.0096364 + 15000 57.362533 -3336.2662 673.24044 -4009.5066 773.06522 17543.101 -22328.568 310.2448 444.81472 10869.684 1.004821 + 16000 61.146961 -3316.9386 675.80128 -3992.7399 779.98631 17546.844 -22323.883 311.4249 1018.2382 10811.628 1.0102167 + 17000 63.859432 -3353.077 668.7257 -4021.8027 738.465 17566.455 -22329.111 308.16431 -113.47555 10910.326 1.001078 + 18000 67.801168 -3415.5681 651.27071 -4066.8388 789.03425 17468.76 -22327.044 300.12064 430.7433 10685.11 1.0221782 + 19000 71.324 -3378.5007 650.90222 -4029.4029 840.23525 17453.446 -22324.497 299.95083 1692.7012 10720.345 1.0188186 +SHAKE stats (type/ave/delta/count) on step 20000 + 3 2.00002 5.70003e-06 1080 + 4 328.410 0.000653381 360 + 20000 73.938984 -3359.2107 688.23756 -4047.4483 743.45106 17532.631 -22326.125 317.15582 -141.38396 10929.69 0.99930437 + 21000 77.967393 -3408.9183 666.14016 -4075.0585 828.24037 17421.652 -22326.71 306.97283 1230.0805 10763.923 1.0146939 + 22000 81.145923 -3414.9048 635.17582 -4050.0806 770.07947 17505.332 -22327.462 292.70374 -45.793127 10997.983 0.99309911 + 23000 85.42702 -3346.7918 652.79995 -3999.5918 743.22428 17577.075 -22321.208 300.82535 -378.80955 11160.48 0.97863955 + 24000 89.437582 -3426.034 619.67131 -4045.7053 748.18153 17531.04 -22327.12 285.55891 -600.65298 11128.807 0.98142474 + 25000 93.15213 -3372.6532 660.66379 -4033.317 767.13954 17526.142 -22327.746 304.44919 571.54195 10637.49 1.0267542 + 26000 96.270675 -3318.5849 681.64914 -4000.234 708.36696 17613.811 -22324.644 314.11973 -1187.9068 11132.007 0.98114263 + 27000 100.49684 -3400.1088 627.22946 -4027.3383 779.5918 17518.335 -22327.02 289.04188 278.45582 10923.017 0.99991486 + 28000 104.76967 -3310.6052 667.27033 -3977.8755 709.47794 17634.653 -22324.081 307.49364 41.070834 10634.506 1.0270422 + 29000 109.15286 -3314.9985 661.79639 -3976.7949 697.25309 17649.843 -22325.811 304.97112 -456.2515 10713.303 1.0194883 +SHAKE stats (type/ave/delta/count) on step 30000 + 3 2.00009 6.44373e-06 1080 + 4 328.410 0.000530450 360 + 30000 113.52961 -3376.8956 643.78209 -4020.6777 766.44737 17535.455 -22325.354 296.66971 -309.11752 11173.895 0.97746457 + 31000 117.8463 -3324.2198 664.76268 -3988.9825 767.89705 17562.477 -22321.816 306.33805 359.4652 11005.535 0.99241764 + 32000 122.0696 -3336.573 651.73273 -3988.3058 769.4278 17564.976 -22325.328 300.33355 763.51689 10907.178 1.0013669 + 33000 126.31106 -3437.4836 623.27014 -4060.7538 798.93422 17464.296 -22325.613 287.21733 496.60721 11032.621 0.98998118 + 34000 130.53901 -3350.8158 654.34061 -4005.1564 739.8574 17579.667 -22327.983 301.53532 -125.01845 10834.847 1.0080518 + 35000 134.7759 -3406.9659 614.40412 -4021.37 765.22145 17534.982 -22325.005 283.13166 -30.941657 10893.685 1.0026072 + 36000 139.03564 -3286.4339 663.47121 -3949.9051 777.51832 17595.992 -22325.139 305.74291 931.75589 11008.393 0.99215993 + 37000 143.28801 -3346.088 679.32354 -4025.4115 757.07491 17538.464 -22324.82 313.04803 42.674295 10905.669 1.0015054 + 38000 147.46999 -3314.6663 655.68982 -3970.3561 731.9532 17620.281 -22325.62 302.15707 -373.73242 10983.297 0.99442695 + 39000 151.68189 -3318.3888 645.17019 -3963.5589 766.52306 17590.04 -22323.757 297.30938 563.2502 10977.283 0.99497181 +SHAKE stats (type/ave/delta/count) on step 40000 + 3 1.99996 3.62102e-06 1080 + 4 328.410 0.000363210 360 + 40000 155.50767 -3375.9751 656.81075 -4032.7858 711.05526 17578.335 -22325.646 302.67362 -1109.7927 11082.39 0.9855353 + 41000 159.58494 -3380.1707 634.4329 -4014.6036 689.05915 17624.008 -22330.44 292.36139 -1419.0977 10981.512 0.9945886 + 42000 163.845 -3344.9777 672.24266 -4017.2204 781.88986 17524.129 -22327.583 309.785 653.18728 10697.875 1.0209586 + 43000 168.0498 -3386.2119 629.5807 -4015.7926 713.96606 17591.362 -22325.613 290.12538 -1225.9946 11139.129 0.98051531 + 44000 172.25325 -3403.0467 646.26288 -4049.3095 762.19282 17508.654 -22324.276 297.81292 -630.92901 11077.902 0.98593463 + 45000 176.44895 -3352.172 639.20257 -3991.3745 771.24515 17557.676 -22323.626 294.55936 82.000581 11115.918 0.98256272 + 46000 180.58733 -3410.0451 650.49139 -4060.5365 767.08986 17497.061 -22328.006 299.76151 61.38878 10899.195 1.0021003 + 47000 184.80002 -3412.5807 641.25659 -4053.8373 729.75303 17538.526 -22326.061 295.5059 -683.41025 10779.165 1.0132591 + 48000 189.04841 -3349.6391 646.98693 -3996.626 768.54065 17555.345 -22323.644 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10675.885 1.0230615 + 147000 592.25648 -3373.112 656.32953 -4029.4415 726.05151 17566.283 -22326.327 302.45186 -225.61187 10711.672 1.0196435 + 148000 596.47098 -3423.9888 642.30903 -4066.2978 759.17254 17497.053 -22325.925 295.99089 -323.86456 10977.097 0.99498865 + 149000 600.46816 -3405.2486 625.60862 -4030.8572 718.31811 17572.506 -22326.473 288.29495 -850.41484 10911.409 1.0009786 +SHAKE stats (type/ave/delta/count) on step 150000 + 3 2.00014 4.01946e-06 1080 + 4 328.410 0.000394262 360 + 150000 604.62395 -3407.4609 634.00325 -4041.4641 776.60328 17503.567 -22325.82 292.16339 299.24473 10736.41 1.0172941 + 151000 608.79345 -3301.8236 681.09912 -3982.9228 779.39644 17558.91 -22325.047 313.86627 854.16484 10938.924 0.99846083 + 152000 612.99721 -3362.046 657.65868 -4019.7046 753.18239 17548.115 -22324.103 303.06436 607.99642 10467.542 1.0434242 + 153000 617.18715 -3389.2356 657.14608 -4046.3817 801.40356 17472.231 -22324.296 302.82815 641.58392 10960.792 0.99646878 + 154000 621.37988 -3426.9783 630.95562 -4057.934 808.41251 17457.267 -22326.595 290.75898 856.70249 10802.526 1.0110678 + 155000 625.5028 -3434.5307 648.34197 -4082.8727 731.12943 17511.217 -22327.381 298.77101 -1082.4636 10941.46 0.99822942 + 156000 629.66394 -3318.6417 646.50582 -3965.1475 758.8023 17595.538 -22323.654 297.92487 346.35244 10906.478 1.0014312 + 157000 633.81436 -3334.1754 652.29727 -3986.4726 728.51775 17604.558 -22323.686 300.59371 -378.68091 11095.245 0.98439349 + 158000 638.16841 -3319.5485 679.70122 -3999.2497 811.87256 17511.468 -22326.192 313.22208 1332.3149 10747.892 1.0162074 + 159000 641.98526 -3304.3919 669.19681 -3973.5887 735.01401 17609.158 -22324.713 308.3814 9.391468 10879.852 1.0038819 +SHAKE stats (type/ave/delta/count) on step 160000 + 3 2.00032 1.23429e-05 1080 + 4 328.410 0.00118122 360 + 160000 645.81828 -3395.8466 651.14693 -4046.9935 793.93417 17483.767 -22328.806 300.0636 349.82557 11042.654 0.98908165 + 161000 650.01466 -3351.6819 670.67847 -4022.3604 761.34213 17541.749 -22328.758 309.06419 357.31786 10804.773 1.0108576 + 162000 654.17833 -3395.9029 613.95659 -4009.8595 729.98398 17581.515 -22324.66 282.92543 -399.2453 10894.909 1.0024946 + 163000 658.33051 -3405.7822 664.48069 -4070.2629 749.35982 17504.722 -22329.411 306.20811 -828.28188 10993.131 0.99353736 + 164000 662.5 -3356.0668 654.7628 -4010.8296 789.94408 17521.451 -22325.665 301.72988 627.88659 11013.267 0.99172089 + 165000 666.72116 -3406.0445 701.43018 -4107.4746 773.16241 17445.954 -22331.053 323.23529 -301.49421 11093.637 0.98453615 + 166000 670.82646 -3305.3375 669.20837 -3974.5459 690.2403 17656.469 -22326.339 308.38673 -573.76732 10675.92 1.0230581 + 167000 675.04821 -3343.102 683.3724 -4026.4744 774.08384 17518.55 -22323.409 314.91384 522.96146 10813.97 1.0099979 + 168000 679.26108 -3421.7254 644.97059 -4066.696 806.9078 17447.506 -22323.721 297.2174 427.75792 10951.815 0.99728552 + 169000 683.45427 -3339.627 666.69314 -4006.3201 759.67922 17553.41 -22325.085 307.22765 579.77684 10690.18 1.0216934 +SHAKE stats (type/ave/delta/count) on step 170000 + 3 1.99997 5.15650e-06 1080 + 4 328.410 0.000385198 360 + 170000 687.56023 -3323.7269 668.32452 -3992.0514 722.24317 17603.352 -22321.87 307.97943 -354.26243 10941.345 0.99823983 + 171000 691.68337 -3371.3205 664.92529 -4036.2458 794.47405 17487.336 -22321.542 306.41299 -70.230839 11307.158 0.96594444 + 172000 695.83533 -3363.5213 644.48586 -4008.0072 739.21288 17573.253 -22323.399 296.99403 -342.05481 10898.914 1.0021262 + 173000 700.01915 -3358.0004 660.33861 -4018.339 783.83235 17520.375 -22326.052 304.29934 724.16017 10810.883 1.0102863 + 174000 703.54606 -3418.7222 644.35065 -4063.0728 768.81161 17494.845 -22330.39 296.93172 35.320789 10864.23 1.0053255 + 175000 707.44726 -3360.8151 647.27134 -4008.0865 771.48332 17544.383 -22326.64 298.27764 361.04145 10974.938 0.99518437 + 176000 711.63521 -3393.5671 638.79167 -4032.3587 723.1778 17568.237 -22327.606 294.37001 -512.38207 10723.399 1.0185285 + 177000 715.85351 -3401.9446 620.98436 -4022.929 742.82705 17557.217 -22326.364 286.16399 -455.91529 11004.782 0.9924855 + 178000 720.03732 -3364.2823 659.17191 -4023.4542 799.96849 17496.535 -22326.239 303.7617 668.93617 10803.151 1.0110094 + 179000 724.23325 -3361.5668 640.90591 -4002.4727 800.01496 17517.366 -22325.743 295.3443 1356.7539 10848.809 1.0067545 +SHAKE stats (type/ave/delta/count) on step 180000 + 3 2.00002 5.63335e-06 1080 + 4 328.410 0.000621470 360 + 180000 728.45345 -3391.6768 666.51196 -4058.1888 755.19086 17510.013 -22328.637 307.14416 447.41412 10632.294 1.0272559 + 181000 732.63098 -3384.721 616.31527 -4001.0362 741.89696 17579.646 -22327.291 284.01237 -232.49503 10913.666 1.0007715 + 182000 736.83829 -3395.4147 639.80884 -4035.2235 757.65719 17528.747 -22325.125 294.83874 -494.06661 11064.714 0.98710971 + 183000 741.07279 -3349.9854 668.88455 -4018.87 755.04518 17548.048 -22326.781 308.23751 -72.305608 11061.61 0.98738675 + 184000 745.27105 -3417.4031 634.82451 -4052.2276 779.96498 17490.851 -22327.631 292.54185 746.26941 10767.283 1.0143773 + 185000 749.49387 -3367.3304 641.87099 -4009.2014 838.03686 17474.253 -22325.9 295.78903 1054.5288 10956.587 0.99685124 + 186000 753.73556 -3351.4353 638.82454 -3990.2598 744.94178 17584.578 -22324.373 294.38516 422.2437 10784.02 1.0128029 + 187000 757.94366 -3387.1755 636.44272 -4023.6182 738.99248 17556.38 -22324.307 293.28756 -167.57482 10847.411 1.0068842 + 188000 762.1131 -3344.5392 631.37052 -3975.9098 736.23432 17608.087 -22325.824 290.95017 401.44461 10707.844 1.020008 + 189000 765.52811 -3407.0711 634.37759 -4041.4487 793.49525 17486.844 -22326.511 292.3359 696.07444 10606.886 1.0297166 +SHAKE stats (type/ave/delta/count) on step 190000 + 3 1.99976 8.34985e-06 1080 + 4 328.410 0.000805511 360 + 190000 769.35011 -3387.0472 651.65692 -4038.7041 742.4154 17542.432 -22328.401 300.29862 -419.2607 11024.812 0.9906824 + 191000 773.50585 -3347.7439 660.40761 -4008.1515 732.15181 17581.571 -22324.806 304.33114 -190.0712 10971.13 0.9955298 + 192000 777.26181 -3454.8506 631.21664 -4086.0672 791.99975 17445.681 -22328.881 290.87926 -77.338431 10816.579 1.0097543 + 193000 780.31278 -3302.0081 673.5702 -3975.5783 721.03413 17622.093 -22322.58 310.39676 -828.27802 11186.451 0.97636746 + 194000 784.439 -3355.3434 669.09366 -4024.4371 741.96586 17553.947 -22326.846 308.33387 -65.405771 11172.085 0.97762295 + 195000 788.65438 -3425.4294 633.85707 -4059.2864 776.20548 17484.718 -22326.074 292.09603 780.72511 10769.817 1.0141386 + 196000 792.83745 -3380.993 603.90252 -3984.8955 720.62784 17617.206 -22327.677 278.29228 -676.70519 10820.998 1.0093419 + 197000 797.11311 -3377.7171 640.67544 -4018.3926 750.99911 17551.42 -22325.011 295.2381 -196.90665 10864.913 1.0052623 + 198000 801.31808 -3350.3669 667.64935 -4018.0163 720.96949 17580.062 -22324.029 307.6683 -381.96607 10846.909 1.0069308 + 199000 805.54129 -3355.87 645.13781 -4001.0079 713.04994 17605.704 -22326.629 297.29446 -763.13228 10783.613 1.0128411 +SHAKE stats (type/ave/delta/count) on step 200000 + 3 2.00028 1.46541e-05 1080 + 4 328.410 0.00116365 360 + 200000 809.74655 -3405.6455 622.03173 -4027.6772 688.99195 17605.542 -22327.132 286.64664 -1339.2795 10900.9 1.0019436 +Loop time of 809.747 on 12 procs for 200000 steps with 1089 atoms -Pair time (%) = 269.049 (46.885) -Bond time (%) = 0.215344 (0.0375263) -Kspce time (%) = 108.374 (18.8854) -Neigh time (%) = 38.9965 (6.79559) -Comm time (%) = 56.2015 (9.79377) -Outpt time (%) = 0.0101846 (0.00177478) -Other time (%) = 101.003 (17.6009) +Performance: 42.680 ns/day, 0.562 hours/ns, 246.991 timesteps/s +91.1% CPU use with 12 MPI tasks x 1 OpenMP threads -FFT time (% of Kspce) = 20.5475 (18.9598) -FFT Gflps 3d (1d only) = 5.33768 34.0723 +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 256.2 | 269.52 | 279.21 | 43.2 | 33.28 +Bond | 0.17747 | 0.33321 | 0.71894 | 29.0 | 0.04 +Kspace | 260.67 | 269.29 | 281.74 | 39.8 | 33.26 +Neigh | 41.968 | 42.058 | 42.132 | 0.8 | 5.19 +Comm | 65.612 | 68.001 | 73.265 | 24.1 | 8.40 +Output | 0.013068 | 0.013479 | 0.017464 | 1.0 | 0.00 +Modify | 144.63 | 151.62 | 154.01 | 21.0 | 18.72 +Other | | 8.907 | | | 1.10 -Nlocal: 136.125 ave 143 max 129 min -Histogram: 1 0 1 1 1 0 2 1 0 1 -Nghost: 4141.5 ave 4199 max 4119 min -Histogram: 4 0 1 1 1 0 0 0 0 1 -Neighs: 47821.9 ave 52991 max 44019 min -Histogram: 2 0 1 2 0 0 1 1 0 1 +Nlocal: 90.7500 ave 96 max 84 min +Histogram: 2 0 2 0 0 2 1 2 0 3 +Nghost: 3755.50 ave 3800 max 3722 min +Histogram: 2 1 3 1 0 2 0 1 0 2 +Neighs: 32458.1 ave 34788 max 27271 min +Histogram: 1 0 0 0 1 2 2 0 2 4 + +Total # of neighbors = 389497 +Ave neighs/atom = 357.66483 +Ave special neighs/atom = 2.0495868 +Neighbor list builds = 16526 +Dangerous builds = 2670 -Total # of neighbors = 382575 -Ave neighs/atom = 351.309 -Ave special neighs/atom = 2.04959 -Neighbor list builds = 16562 -Dangerous builds = 2762 reset_timestep 0 variable dlambda equal 1.0 @@ -1930,34 +419,24 @@ variable dqC equal -0.24*v_dlambda+0.48*(1.0-v_dlambda) variable dqH equal 0.06*v_dlambda variable dqF equal -0.12*(1.0-v_dlambda) -compute cFEP all fep ${temp} pair lj/cut/coul/long/soft lambda 2 4*5 v_dlambda pair lj/cut/coul/long/soft lambda 3 4*5 v_minusdl atom charge 1 v_dqC atom charge 2 v_dqH atom charge 3 v_dqF -compute cFEP all fep 300 pair lj/cut/coul/long/soft lambda 2 4*5 v_dlambda pair lj/cut/coul/long/soft lambda 3 4*5 v_minusdl atom charge 1 v_dqC atom charge 2 v_dqH atom charge 3 v_dqF +compute FEP all fep ${temp} pair lj/cut/coul/long/soft lambda 2 4*5 v_dlambda pair lj/cut/coul/long/soft lambda 3 4*5 v_minusdl atom charge 1 v_dqC atom charge 2 v_dqH atom charge 3 v_dqF +compute FEP all fep 300 pair lj/cut/coul/long/soft lambda 2 4*5 v_dlambda pair lj/cut/coul/long/soft lambda 3 4*5 v_minusdl atom charge 1 v_dqC atom charge 2 v_dqH atom charge 3 v_dqF -fix fFEP all ave/time 1 1 100 c_cFEP[1] c_cFEP[2] file bar10.lmp +fix FEP all ave/time 1 1 100 c_FEP[1] c_FEP[2] file bar10.fep +dump TRAJ all custom 5000 dump.lammpstrj id mol type element xu yu zu +dump_modify TRAJ element C H F H O -# compute cRDF all rdf 100 1 1 -# fix fRDF all ave/time 20 100 ${nsteps} c_cRDF file rdf.lammps mode vector - -# compute cMSD all msd -# fix fMSD all ave/time 1 1 ${ndump} c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps - -dump dCONF all custom ${ndump} dump.lammpstrj id mol type element x y z ix iy iz -dump dCONF all custom 5000 dump.lammpstrj id mol type element x y z ix iy iz -dump_modify dCONF element C H F H O - -# restart ${nrestart} restart.*.lmp - -run ${nsteps} run 500000 PPPM initialization ... - G vector (1/distance) = 0.266998 - grid = 12 12 12 + using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339) + G vector (1/distance) = 0.30763061 + grid = 20 20 20 stencil order = 5 - estimated absolute RMS force accuracy = 0.0265334 - estimated relative force accuracy = 7.99046e-05 - using double precision FFTs - 3d grid and FFT values/proc = 2197 288 + estimated absolute RMS force accuracy = 0.0025933147 + estimated relative force accuracy = 7.8096903e-06 + using double precision FFTW3 + 3d grid and FFT values/proc = 4046 800 FEP settings ... temperature = 300.000000 tail no @@ -1966,4549 +445,746 @@ FEP settings ... 1-1 charge 2-2 charge 3-3 charge -SHAKE stats (type/ave/delta) on step 0 - 3 0.999889 8.27986e-06 - 4 109.47 0.000683139 -Memory usage per processor = 10.8915 Mbytes ----------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- -TotEng = -3388.4798 KinEng = 656.3001 Temp = 302.4383 -PotEng = -4044.7798 E_bond = 1.8588 E_angle = 1.0911 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.3618 -E_coul = 14609.1965 E_long = -19428.2881 Press = -157.8588 -Volume = 11167.1974 -SHAKE stats (type/ave/delta) on step 1000 - 3 0.999979 3.47713e-06 - 4 109.47 0.000376549 ----------------- Step 1000 ----- CPU = 2.4783 (sec) ---------------- -TotEng = -3429.0321 KinEng = 634.4319 Temp = 292.3609 -PotEng = -4063.4639 E_bond = 2.2957 E_angle = 2.1035 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.2409 -E_coul = 14559.0044 E_long = -19424.1085 Press = 17.2487 -Volume = 10978.8090 -SHAKE stats (type/ave/delta) on step 2000 - 3 1.00006 4.48697e-06 - 4 109.47 0.000400401 ----------------- Step 2000 ----- CPU = 4.9717 (sec) ---------------- -TotEng = -3354.5785 KinEng = 656.1291 Temp = 302.3595 -PotEng = -4010.7076 E_bond = 1.9847 E_angle = 2.1959 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.3818 -E_coul = 14656.2165 E_long = -19426.4865 Press = 14.0584 -Volume = 11062.6378 -SHAKE stats (type/ave/delta) on step 3000 - 3 0.999973 1.49435e-05 - 4 109.47 0.00100569 ----------------- Step 3000 ----- CPU = 7.4722 (sec) ---------------- -TotEng = -3313.8089 KinEng = 660.8627 Temp = 304.5409 -PotEng = -3974.6716 E_bond = 1.6212 E_angle = 3.5918 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.9332 -E_coul = 14673.3294 E_long = -19426.1473 Press = 488.4326 -Volume = 11024.6389 -SHAKE stats (type/ave/delta) on step 4000 - 3 0.999931 3.97335e-06 - 4 109.47 0.000429017 ----------------- Step 4000 ----- CPU = 9.9821 (sec) ---------------- -TotEng = -3385.0949 KinEng = 644.2103 Temp = 296.8671 -PotEng = -4029.3053 E_bond = 0.8695 E_angle = 3.6074 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.6961 -E_coul = 14635.3578 E_long = -19427.8361 Press = 10.3294 -Volume = 10941.2405 -SHAKE stats (type/ave/delta) on step 5000 - 3 0.999994 1.66039e-05 - 4 109.47 0.0016301 ----------------- Step 5000 ----- CPU = 12.4507 (sec) ---------------- -TotEng = -3329.1674 KinEng = 648.2475 Temp = 298.7275 -PotEng = -3977.4149 E_bond = 1.5384 E_angle = 1.6399 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.9060 -E_coul = 14666.1696 E_long = -19426.6689 Press = 742.2943 -Volume = 10955.8628 -SHAKE stats (type/ave/delta) on step 6000 - 3 1.00001 5.68754e-06 - 4 109.47 0.000524651 ----------------- Step 6000 ----- CPU = 14.9139 (sec) ---------------- -TotEng = -3386.4019 KinEng = 639.0540 Temp = 294.4909 -PotEng = -4025.4559 E_bond = 1.9430 E_angle = 3.0699 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.4720 -E_coul = 14645.1673 E_long = -19427.1081 Press = -144.3711 -Volume = 11060.5021 -SHAKE stats (type/ave/delta) on step 7000 - 3 0.999952 5.73677e-06 - 4 109.47 0.000429182 ----------------- Step 7000 ----- CPU = 17.3407 (sec) ---------------- -TotEng = -3407.4218 KinEng = 659.8396 Temp = 304.0694 -PotEng = -4067.2613 E_bond = 1.9660 E_angle = 3.3283 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.6640 -E_coul = 14571.8726 E_long = -19428.0923 Press = 30.9816 -Volume = 10943.6383 -SHAKE stats (type/ave/delta) on step 8000 - 3 1.00006 5.01818e-06 - 4 109.47 0.000408806 ----------------- Step 8000 ----- CPU = 19.8399 (sec) ---------------- -TotEng = -3334.7811 KinEng = 676.9205 Temp = 311.9407 -PotEng = -4011.7016 E_bond = 3.0132 E_angle = 3.1675 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.4886 -E_coul = 14630.7295 E_long = -19425.1003 Press = 581.1002 -Volume = 10892.0193 -SHAKE stats (type/ave/delta) on step 9000 - 3 0.999973 4.7691e-06 - 4 109.47 0.000411357 ----------------- Step 9000 ----- CPU = 22.3319 (sec) ---------------- -TotEng = -3379.0520 KinEng = 652.6611 Temp = 300.7613 -PotEng = -4031.7131 E_bond = 2.8009 E_angle = 2.8428 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.8255 -E_coul = 14620.1244 E_long = -19424.3067 Press = 22.4615 -Volume = 10884.1324 -SHAKE stats (type/ave/delta) on step 10000 - 3 1.00005 4.86711e-06 - 4 109.47 0.000439878 ----------------- Step 10000 ----- CPU = 24.8890 (sec) ---------------- -TotEng = -3329.6784 KinEng = 657.4253 Temp = 302.9568 -PotEng = -3987.1037 E_bond = 2.2506 E_angle = 4.0576 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.3296 -E_coul = 14733.5067 E_long = -19424.2482 Press = -1174.5981 -Volume = 10969.7926 -SHAKE stats (type/ave/delta) on step 11000 - 3 0.999986 7.64124e-06 - 4 109.47 0.000558216 ----------------- Step 11000 ----- CPU = 27.6082 (sec) ---------------- -TotEng = -3364.8863 KinEng = 694.3344 Temp = 319.9654 -PotEng = -4059.2207 E_bond = 3.5446 E_angle = 1.7296 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.8266 -E_coul = 14569.1314 E_long = -19423.4528 Press = 1347.0267 -Volume = 10612.6724 -SHAKE stats (type/ave/delta) on step 12000 - 3 1.00001 6.32633e-06 - 4 109.47 0.000441889 ----------------- Step 12000 ----- CPU = 30.2051 (sec) ---------------- -TotEng = -3354.4345 KinEng = 681.2846 Temp = 313.9517 -PotEng = -4035.7191 E_bond = 1.6430 E_angle = 1.8645 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.3509 -E_coul = 14659.1099 E_long = -19427.6874 Press = -836.9563 -Volume = 11152.9522 -SHAKE stats (type/ave/delta) on step 13000 - 3 1.00006 8.21841e-06 - 4 109.47 0.000647654 ----------------- Step 13000 ----- CPU = 32.8047 (sec) ---------------- -TotEng = -3330.0900 KinEng = 654.2926 Temp = 301.5132 -PotEng = -3984.3826 E_bond = 2.4154 E_angle = 3.4762 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.9122 -E_coul = 14698.2097 E_long = -19427.3960 Press = -207.9900 -Volume = 10795.6233 -SHAKE stats (type/ave/delta) on step 14000 - 3 1.00002 1.84924e-05 - 4 109.47 0.00165485 ----------------- Step 14000 ----- CPU = 35.4346 (sec) ---------------- -TotEng = -3362.8481 KinEng = 701.6048 Temp = 323.3157 -PotEng = -4064.4529 E_bond = 2.4687 E_angle = 3.2724 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 827.0029 -E_coul = 14529.2236 E_long = -19426.4206 Press = 1441.3134 -Volume = 10741.8185 -SHAKE stats (type/ave/delta) on step 15000 - 3 0.999933 1.06765e-05 - 4 109.47 0.0010846 ----------------- Step 15000 ----- CPU = 38.0525 (sec) ---------------- -TotEng = -3400.1700 KinEng = 660.3308 Temp = 304.2958 -PotEng = -4060.5008 E_bond = 2.1033 E_angle = 4.5772 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.1298 -E_coul = 14584.6958 E_long = -19429.0069 Press = -134.9203 -Volume = 11027.5022 -SHAKE stats (type/ave/delta) on step 16000 - 3 0.999979 7.1673e-06 - 4 109.47 0.000834789 ----------------- Step 16000 ----- CPU = 40.6445 (sec) ---------------- -TotEng = -3331.6054 KinEng = 650.1036 Temp = 299.5828 -PotEng = -3981.7090 E_bond = 2.5835 E_angle = 4.6324 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.3955 -E_coul = 14720.7984 E_long = -19425.1187 Press = -784.7398 -Volume = 11025.7076 -SHAKE stats (type/ave/delta) on step 17000 - 3 0.999971 3.8163e-06 - 4 109.47 0.000621456 ----------------- Step 17000 ----- CPU = 43.2749 (sec) ---------------- -TotEng = -3368.9725 KinEng = 678.7620 Temp = 312.7893 -PotEng = -4047.7346 E_bond = 1.1474 E_angle = 4.2101 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.0509 -E_coul = 14634.9117 E_long = -19426.0547 Press = -250.0736 -Volume = 10882.1800 -SHAKE stats (type/ave/delta) on step 18000 - 3 1.00003 6.42941e-06 - 4 109.47 0.000568091 ----------------- Step 18000 ----- CPU = 45.8386 (sec) ---------------- -TotEng = -3374.2507 KinEng = 636.6594 Temp = 293.3874 -PotEng = -4010.9101 E_bond = 2.3719 E_angle = 3.0415 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 810.7604 -E_coul = 14596.8487 E_long = -19423.9326 Press = 1066.0008 -Volume = 11010.2092 -SHAKE stats (type/ave/delta) on step 19000 - 3 1.00008 6.09148e-06 - 4 109.47 0.000547297 ----------------- Step 19000 ----- CPU = 48.4671 (sec) ---------------- -TotEng = -3330.1029 KinEng = 669.9890 Temp = 308.7465 -PotEng = -4000.0919 E_bond = 2.2700 E_angle = 3.8415 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.0528 -E_coul = 14648.3508 E_long = -19427.6070 Press = 204.3974 -Volume = 10886.9441 -SHAKE stats (type/ave/delta) on step 20000 - 3 0.999998 1.20508e-05 - 4 109.47 0.000962876 ----------------- Step 20000 ----- CPU = 51.0653 (sec) ---------------- -TotEng = -3365.8045 KinEng = 679.7833 Temp = 313.2599 -PotEng = -4045.5878 E_bond = 1.6224 E_angle = 3.9240 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 812.8129 -E_coul = 14559.2609 E_long = -19423.2080 Press = 1470.6239 -Volume = 10738.0974 -SHAKE stats (type/ave/delta) on step 21000 - 3 1.00002 3.98584e-06 - 4 109.47 0.000385569 ----------------- Step 21000 ----- CPU = 53.6437 (sec) ---------------- -TotEng = -3373.6221 KinEng = 639.1793 Temp = 294.5486 -PotEng = -4012.8013 E_bond = 1.0677 E_angle = 3.5036 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.2707 -E_coul = 14683.1845 E_long = -19429.8278 Press = -150.3999 -Volume = 10751.8484 -SHAKE stats (type/ave/delta) on step 22000 - 3 1.00008 6.32293e-06 - 4 109.47 0.000609147 ----------------- Step 22000 ----- CPU = 56.2769 (sec) ---------------- -TotEng = -3377.0347 KinEng = 645.9841 Temp = 297.6844 -PotEng = -4023.0188 E_bond = 3.1409 E_angle = 2.4844 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.8042 -E_coul = 14601.4803 E_long = -19425.9286 Press = 393.5131 -Volume = 10895.1958 -SHAKE stats (type/ave/delta) on step 23000 - 3 1.00015 3.88514e-06 - 4 109.47 0.000377708 ----------------- Step 23000 ----- CPU = 58.8607 (sec) ---------------- -TotEng = -3384.1543 KinEng = 654.3495 Temp = 301.5394 -PotEng = -4038.5037 E_bond = 1.7884 E_angle = 1.9531 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.8524 -E_coul = 14662.7535 E_long = -19427.8511 Press = -831.8902 -Volume = 10936.8758 -SHAKE stats (type/ave/delta) on step 24000 - 3 0.999921 4.08643e-06 - 4 109.47 0.000453209 ----------------- Step 24000 ----- CPU = 61.4601 (sec) ---------------- -TotEng = -3384.0267 KinEng = 658.5831 Temp = 303.4903 -PotEng = -4042.6097 E_bond = 3.5846 E_angle = 1.9204 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.2916 -E_coul = 14629.0954 E_long = -19425.5018 Press = 235.6379 -Volume = 10768.8640 -SHAKE stats (type/ave/delta) on step 25000 - 3 1.00001 9.15553e-06 - 4 109.47 0.00106704 ----------------- Step 25000 ----- CPU = 64.0430 (sec) ---------------- -TotEng = -3418.6628 KinEng = 636.7184 Temp = 293.4146 -PotEng = -4055.3812 E_bond = 1.6040 E_angle = 2.9675 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.1154 -E_coul = 14613.8343 E_long = -19426.9024 Press = -589.7720 -Volume = 10878.8401 -SHAKE stats (type/ave/delta) on step 26000 - 3 1.00002 9.80829e-06 - 4 109.47 0.000698703 ----------------- Step 26000 ----- CPU = 66.6229 (sec) ---------------- -TotEng = -3388.4187 KinEng = 637.6515 Temp = 293.8446 -PotEng = -4026.0702 E_bond = 2.2530 E_angle = 2.8496 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.9431 -E_coul = 14657.9909 E_long = -19427.1068 Press = -647.3656 -Volume = 10847.0192 -SHAKE stats (type/ave/delta) on step 27000 - 3 0.999906 6.00548e-06 - 4 109.47 0.000551438 ----------------- Step 27000 ----- CPU = 69.2292 (sec) ---------------- -TotEng = -3361.9040 KinEng = 685.9921 Temp = 316.1210 -PotEng = -4047.8961 E_bond = 1.7011 E_angle = 2.5376 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.9649 -E_coul = 14631.4863 E_long = -19427.5860 Press = -177.9037 -Volume = 10742.9363 -SHAKE stats (type/ave/delta) on step 28000 - 3 1.00007 7.42063e-06 - 4 109.47 0.000735473 ----------------- Step 28000 ----- CPU = 71.8498 (sec) ---------------- -TotEng = -3385.2554 KinEng = 617.7128 Temp = 284.6564 -PotEng = -4002.9682 E_bond = 2.4845 E_angle = 2.8277 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.3816 -E_coul = 14682.0098 E_long = -19425.6719 Press = 43.7547 -Volume = 10632.6032 -SHAKE stats (type/ave/delta) on step 29000 - 3 1.00001 1.18289e-05 - 4 109.47 0.00105426 ----------------- Step 29000 ----- CPU = 74.4623 (sec) ---------------- -TotEng = -3397.5830 KinEng = 649.0025 Temp = 299.0754 -PotEng = -4046.5854 E_bond = 2.1251 E_angle = 2.4480 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.6852 -E_coul = 14630.0572 E_long = -19425.9010 Press = -547.8514 -Volume = 10846.9256 -SHAKE stats (type/ave/delta) on step 30000 - 3 0.999901 7.77515e-06 - 4 109.47 0.0005263 ----------------- Step 30000 ----- CPU = 77.0496 (sec) ---------------- -TotEng = -3397.6460 KinEng = 643.6228 Temp = 296.5963 -PotEng = -4041.2688 E_bond = 1.5963 E_angle = 2.1397 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.6565 -E_coul = 14631.6908 E_long = -19427.3521 Press = -189.5816 -Volume = 10775.9083 -SHAKE stats (type/ave/delta) on step 31000 - 3 0.999925 4.84461e-06 - 4 109.47 0.000339455 ----------------- Step 31000 ----- CPU = 79.5985 (sec) ---------------- -TotEng = -3333.3286 KinEng = 656.2544 Temp = 302.4173 -PotEng = -3989.5831 E_bond = 3.1280 E_angle = 3.6660 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 803.2138 -E_coul = 14624.2530 E_long = -19423.8438 Press = 1396.8811 -Volume = 10865.1635 -SHAKE stats (type/ave/delta) on step 32000 - 3 1.00001 6.73598e-06 - 4 109.47 0.00074957 ----------------- Step 32000 ----- CPU = 82.1616 (sec) ---------------- -TotEng = -3383.3367 KinEng = 637.0988 Temp = 293.5899 -PotEng = -4020.4355 E_bond = 1.3971 E_angle = 3.4811 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.2878 -E_coul = 14656.9820 E_long = -19426.5834 Press = -471.1754 -Volume = 10939.7126 -SHAKE stats (type/ave/delta) on step 33000 - 3 0.999928 6.21705e-06 - 4 109.47 0.00054235 ----------------- Step 33000 ----- CPU = 84.8089 (sec) ---------------- -TotEng = -3405.3943 KinEng = 634.3065 Temp = 292.3031 -PotEng = -4039.7007 E_bond = 2.9235 E_angle = 2.4042 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.3954 -E_coul = 14632.1936 E_long = -19424.6174 Press = -771.2157 -Volume = 11133.5945 -SHAKE stats (type/ave/delta) on step 34000 - 3 0.999972 4.27422e-06 - 4 109.47 0.000337838 ----------------- Step 34000 ----- CPU = 87.6620 (sec) ---------------- -TotEng = -3439.7995 KinEng = 656.1833 Temp = 302.3845 -PotEng = -4095.9828 E_bond = 0.5107 E_angle = 3.9259 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.5544 -E_coul = 14559.1873 E_long = -19426.1610 Press = -468.6261 -Volume = 10966.4981 -SHAKE stats (type/ave/delta) on step 35000 - 3 0.999986 7.99269e-06 - 4 109.47 0.000663344 ----------------- Step 35000 ----- CPU = 90.3622 (sec) ---------------- -TotEng = -3340.6832 KinEng = 638.4990 Temp = 294.2352 -PotEng = -3979.1823 E_bond = 2.4459 E_angle = 3.2965 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.7645 -E_coul = 14648.8063 E_long = -19425.4954 Press = 675.3312 -Volume = 11237.0647 -SHAKE stats (type/ave/delta) on step 36000 - 3 1.00005 4.13893e-06 - 4 109.47 0.000334428 ----------------- Step 36000 ----- CPU = 93.1092 (sec) ---------------- -TotEng = -3393.1942 KinEng = 617.7725 Temp = 284.6839 -PotEng = -4010.9667 E_bond = 2.2650 E_angle = 1.5017 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.0275 -E_coul = 14650.0612 E_long = -19426.8221 Press = -23.1818 -Volume = 10880.2807 -SHAKE stats (type/ave/delta) on step 37000 - 3 0.999959 1.42492e-05 - 4 109.47 0.00135311 ----------------- Step 37000 ----- CPU = 95.8298 (sec) ---------------- -TotEng = -3364.4265 KinEng = 671.9889 Temp = 309.6681 -PotEng = -4036.4155 E_bond = 0.8864 E_angle = 3.4349 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.6436 -E_coul = 14603.4366 E_long = -19425.8169 Press = 544.8320 -Volume = 10763.5670 -SHAKE stats (type/ave/delta) on step 38000 - 3 1.00002 5.73501e-06 - 4 109.47 0.00052244 ----------------- Step 38000 ----- CPU = 98.5064 (sec) ---------------- -TotEng = -3380.3195 KinEng = 632.7323 Temp = 291.5777 -PotEng = -4013.0518 E_bond = 3.3012 E_angle = 2.2955 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.6949 -E_coul = 14665.9489 E_long = -19427.2923 Press = -158.0007 -Volume = 10896.5806 -SHAKE stats (type/ave/delta) on step 39000 - 3 0.99992 6.89271e-06 - 4 109.47 0.000687847 ----------------- Step 39000 ----- CPU = 101.1807 (sec) ---------------- -TotEng = -3404.8093 KinEng = 636.9163 Temp = 293.5058 -PotEng = -4041.7256 E_bond = 2.0470 E_angle = 4.5579 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.3076 -E_coul = 14586.5451 E_long = -19425.1832 Press = 557.5980 -Volume = 10776.6454 -SHAKE stats (type/ave/delta) on step 40000 - 3 0.999976 4.9045e-06 - 4 109.47 0.000358688 ----------------- Step 40000 ----- CPU = 103.8235 (sec) ---------------- -TotEng = -3396.3315 KinEng = 630.8395 Temp = 290.7055 -PotEng = -4027.1711 E_bond = 2.1469 E_angle = 2.4562 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 798.3436 -E_coul = 14596.5507 E_long = -19426.6684 Press = 562.4941 -Volume = 10911.4685 -SHAKE stats (type/ave/delta) on step 41000 - 3 1.00005 1.20859e-05 - 4 109.47 0.000861364 ----------------- Step 41000 ----- CPU = 106.4647 (sec) ---------------- -TotEng = -3380.0493 KinEng = 640.8631 Temp = 295.3246 -PotEng = -4020.9125 E_bond = 2.5801 E_angle = 2.6286 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.9629 -E_coul = 14702.7579 E_long = -19427.8420 Press = -667.0707 -Volume = 10743.8300 -SHAKE stats (type/ave/delta) on step 42000 - 3 1.00017 3.70164e-06 - 4 109.47 0.000369327 ----------------- Step 42000 ----- CPU = 109.1901 (sec) ---------------- -TotEng = -3389.9014 KinEng = 637.5501 Temp = 293.7979 -PotEng = -4027.4515 E_bond = 1.2998 E_angle = 4.2079 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 806.7783 -E_coul = 14587.4550 E_long = -19427.1926 Press = 1511.6599 -Volume = 10689.5983 -SHAKE stats (type/ave/delta) on step 43000 - 3 0.999931 5.54606e-06 - 4 109.47 0.000561817 ----------------- Step 43000 ----- CPU = 111.8856 (sec) ---------------- -TotEng = -3294.6851 KinEng = 674.5913 Temp = 310.8673 -PotEng = -3969.2764 E_bond = 1.5923 E_angle = 1.1709 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.2844 -E_coul = 14758.0402 E_long = -19427.3643 Press = -1056.7850 -Volume = 10947.9302 -SHAKE stats (type/ave/delta) on step 44000 - 3 1.00004 5.91752e-06 - 4 109.47 0.000412091 ----------------- Step 44000 ----- CPU = 114.5910 (sec) ---------------- -TotEng = -3411.4002 KinEng = 654.4137 Temp = 301.5690 -PotEng = -4065.8140 E_bond = 1.3482 E_angle = 3.0583 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.9921 -E_coul = 14608.1624 E_long = -19423.3750 Press = -379.0381 -Volume = 10642.3299 -SHAKE stats (type/ave/delta) on step 45000 - 3 0.999988 1.32953e-05 - 4 109.47 0.000783245 ----------------- Step 45000 ----- CPU = 117.5010 (sec) ---------------- -TotEng = -3404.7635 KinEng = 645.8997 Temp = 297.6456 -PotEng = -4050.6632 E_bond = 1.4690 E_angle = 2.0049 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.1881 -E_coul = 14588.8454 E_long = -19428.1706 Press = 528.4226 -Volume = 10912.1817 -SHAKE stats (type/ave/delta) on step 46000 - 3 0.999962 3.75741e-06 - 4 109.47 0.000376198 ----------------- Step 46000 ----- CPU = 120.2811 (sec) ---------------- -TotEng = -3321.1099 KinEng = 658.2088 Temp = 303.3179 -PotEng = -3979.3186 E_bond = 0.7125 E_angle = 1.8442 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 687.2763 -E_coul = 14754.6281 E_long = -19423.7797 Press = -1127.8255 -Volume = 11109.2040 -SHAKE stats (type/ave/delta) on step 47000 - 3 0.999889 6.89392e-06 - 4 109.47 0.000837091 ----------------- Step 47000 ----- CPU = 123.0575 (sec) ---------------- -TotEng = -3421.6743 KinEng = 613.1669 Temp = 282.5615 -PotEng = -4034.8412 E_bond = 2.1117 E_angle = 2.6674 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.2888 -E_coul = 14598.0889 E_long = -19425.9980 Press = 317.4196 -Volume = 10871.5802 -SHAKE stats (type/ave/delta) on step 48000 - 3 0.999937 4.22133e-06 - 4 109.47 0.000405927 ----------------- Step 48000 ----- CPU = 125.7699 (sec) ---------------- -TotEng = -3394.8839 KinEng = 649.4011 Temp = 299.2591 -PotEng = -4044.2850 E_bond = 2.0354 E_angle = 1.7941 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.0279 -E_coul = 14586.7727 E_long = -19426.9151 Press = 647.8519 -Volume = 10809.0646 -SHAKE stats (type/ave/delta) on step 49000 - 3 0.999969 1.23075e-05 - 4 109.47 0.000779364 ----------------- Step 49000 ----- CPU = 128.4749 (sec) ---------------- -TotEng = -3419.3955 KinEng = 615.9451 Temp = 283.8418 -PotEng = -4035.3406 E_bond = 1.4366 E_angle = 2.5140 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 803.9714 -E_coul = 14581.5500 E_long = -19424.8125 Press = 539.0222 -Volume = 10987.8405 -SHAKE stats (type/ave/delta) on step 50000 - 3 1.00002 4.92691e-06 - 4 109.47 0.000426134 ----------------- Step 50000 ----- CPU = 131.1800 (sec) ---------------- -TotEng = -3383.6750 KinEng = 657.2629 Temp = 302.8820 -PotEng = -4040.9379 E_bond = 2.8681 E_angle = 2.2226 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.7975 -E_coul = 14655.6966 E_long = -19427.5227 Press = -979.0397 -Volume = 10928.1199 -SHAKE stats (type/ave/delta) on step 51000 - 3 1.00002 6.77129e-06 - 4 109.47 0.000694432 ----------------- Step 51000 ----- CPU = 133.9432 (sec) ---------------- -TotEng = -3274.2016 KinEng = 679.2773 Temp = 313.0267 -PotEng = -3953.4788 E_bond = 1.8867 E_angle = 2.9319 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.7656 -E_coul = 14744.2043 E_long = -19425.2674 Press = -225.6287 -Volume = 11098.4697 -SHAKE stats (type/ave/delta) on step 52000 - 3 1.00002 4.26952e-06 - 4 109.47 0.000352763 ----------------- Step 52000 ----- CPU = 136.7573 (sec) ---------------- -TotEng = -3399.2232 KinEng = 644.5468 Temp = 297.0221 -PotEng = -4043.7700 E_bond = 3.2518 E_angle = 3.4998 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.8448 -E_coul = 14621.3279 E_long = -19427.6944 Press = -40.0752 -Volume = 10889.2017 -SHAKE stats (type/ave/delta) on step 53000 - 3 1.0001 8.56196e-06 - 4 109.47 0.000529253 ----------------- Step 53000 ----- CPU = 139.2414 (sec) ---------------- -TotEng = -3356.3802 KinEng = 636.8444 Temp = 293.4727 -PotEng = -3993.2246 E_bond = 1.3000 E_angle = 2.2696 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.8535 -E_coul = 14683.9135 E_long = -19428.5612 Press = 194.2879 -Volume = 10698.2876 -SHAKE stats (type/ave/delta) on step 54000 - 3 1.00015 6.80929e-06 - 4 109.47 0.000812888 ----------------- Step 54000 ----- CPU = 141.7570 (sec) ---------------- -TotEng = -3394.6691 KinEng = 638.2357 Temp = 294.1138 -PotEng = -4032.9048 E_bond = 2.6342 E_angle = 3.4654 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.6150 -E_coul = 14667.4012 E_long = -19428.0206 Press = -734.8631 -Volume = 10760.4549 -SHAKE stats (type/ave/delta) on step 55000 - 3 0.999912 8.26938e-06 - 4 109.47 0.000618839 ----------------- Step 55000 ----- CPU = 144.2951 (sec) ---------------- -TotEng = -3367.7456 KinEng = 619.7937 Temp = 285.6153 -PotEng = -3987.5393 E_bond = 3.3210 E_angle = 2.2712 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.7719 -E_coul = 14712.7092 E_long = -19426.6126 Press = -386.9844 -Volume = 11011.7386 -SHAKE stats (type/ave/delta) on step 56000 - 3 1.00006 4.95557e-06 - 4 109.47 0.000558246 ----------------- Step 56000 ----- CPU = 147.1278 (sec) ---------------- -TotEng = -3369.4239 KinEng = 668.9488 Temp = 308.2671 -PotEng = -4038.3727 E_bond = 0.5523 E_angle = 2.6373 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.6530 -E_coul = 14614.3893 E_long = -19428.6046 Press = 228.7249 -Volume = 10887.9008 -SHAKE stats (type/ave/delta) on step 57000 - 3 0.999979 5.02833e-06 - 4 109.47 0.000386864 ----------------- Step 57000 ----- CPU = 149.7088 (sec) ---------------- -TotEng = -3411.1689 KinEng = 648.6901 Temp = 298.9314 -PotEng = -4059.8590 E_bond = 3.8425 E_angle = 2.0366 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.5876 -E_coul = 14653.5238 E_long = -19426.8496 Press = -1853.2074 -Volume = 10931.1851 -SHAKE stats (type/ave/delta) on step 58000 - 3 0.999998 7.38547e-06 - 4 109.47 0.000724492 ----------------- Step 58000 ----- CPU = 152.2996 (sec) ---------------- -TotEng = -3419.2636 KinEng = 630.7596 Temp = 290.6687 -PotEng = -4050.0232 E_bond = 1.1026 E_angle = 1.0460 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.6741 -E_coul = 14613.8856 E_long = -19427.7315 Press = 378.5653 -Volume = 10667.7916 -SHAKE stats (type/ave/delta) on step 59000 - 3 0.999918 6.47955e-06 - 4 109.47 0.000783759 ----------------- Step 59000 ----- CPU = 154.8987 (sec) ---------------- -TotEng = -3375.7296 KinEng = 639.2839 Temp = 294.5968 -PotEng = -4015.0135 E_bond = 3.3796 E_angle = 3.8342 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.4038 -E_coul = 14642.0502 E_long = -19424.6813 Press = 268.9799 -Volume = 10930.4634 -SHAKE stats (type/ave/delta) on step 60000 - 3 1.00002 1.25012e-05 - 4 109.47 0.00143229 ----------------- Step 60000 ----- CPU = 157.4997 (sec) ---------------- -TotEng = -3322.6266 KinEng = 649.8620 Temp = 299.4715 -PotEng = -3972.4886 E_bond = 1.5503 E_angle = 2.6493 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.1032 -E_coul = 14658.8917 E_long = -19426.6831 Press = 1081.7507 -Volume = 10948.2669 -SHAKE stats (type/ave/delta) on step 61000 - 3 1.00001 4.93758e-06 - 4 109.47 0.000585531 ----------------- Step 61000 ----- CPU = 160.1273 (sec) ---------------- -TotEng = -3388.5065 KinEng = 656.3409 Temp = 302.4571 -PotEng = -4044.8474 E_bond = 3.3243 E_angle = 2.2779 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.7150 -E_coul = 14651.2678 E_long = -19425.4323 Press = -1241.5478 -Volume = 10814.9521 -SHAKE stats (type/ave/delta) on step 62000 - 3 1.0001 1.71719e-05 - 4 109.47 0.0011541 ----------------- Step 62000 ----- CPU = 162.7826 (sec) ---------------- -TotEng = -3351.0531 KinEng = 669.4497 Temp = 308.4979 -PotEng = -4020.5028 E_bond = 1.1249 E_angle = 3.7056 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.1083 -E_coul = 14657.9025 E_long = -19426.3442 Press = -104.0046 -Volume = 10883.2294 -SHAKE stats (type/ave/delta) on step 63000 - 3 1.00018 1.07642e-05 - 4 109.47 0.000958767 ----------------- Step 63000 ----- CPU = 165.4243 (sec) ---------------- -TotEng = -3418.1888 KinEng = 654.9394 Temp = 301.8113 -PotEng = -4073.1282 E_bond = 4.0956 E_angle = 1.8774 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.7059 -E_coul = 14590.4760 E_long = -19427.2832 Press = -94.7912 -Volume = 10695.7099 -SHAKE stats (type/ave/delta) on step 64000 - 3 0.999986 3.80392e-06 - 4 109.47 0.000420677 ----------------- Step 64000 ----- CPU = 168.0512 (sec) ---------------- -TotEng = -3387.2986 KinEng = 633.6284 Temp = 291.9907 -PotEng = -4020.9270 E_bond = 0.9109 E_angle = 1.7528 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.8716 -E_coul = 14618.3466 E_long = -19422.8089 Press = 205.2014 -Volume = 11030.5887 -SHAKE stats (type/ave/delta) on step 65000 - 3 0.999964 8.20489e-06 - 4 109.47 0.000622986 ----------------- Step 65000 ----- CPU = 170.6882 (sec) ---------------- -TotEng = -3369.0294 KinEng = 661.8702 Temp = 305.0051 -PotEng = -4030.8995 E_bond = 2.4052 E_angle = 1.7713 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.9738 -E_coul = 14600.0378 E_long = -19426.0876 Press = 173.1189 -Volume = 10996.4288 -SHAKE stats (type/ave/delta) on step 66000 - 3 0.999945 4.26771e-06 - 4 109.47 0.000547614 ----------------- Step 66000 ----- CPU = 173.3528 (sec) ---------------- -TotEng = -3335.7846 KinEng = 673.1584 Temp = 310.2070 -PotEng = -4008.9430 E_bond = 1.9397 E_angle = 3.0989 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.5282 -E_coul = 14636.2122 E_long = -19423.7221 Press = 599.3666 -Volume = 10904.3438 -SHAKE stats (type/ave/delta) on step 67000 - 3 1.00001 5.73276e-06 - 4 109.47 0.000592413 ----------------- Step 67000 ----- CPU = 176.0789 (sec) ---------------- -TotEng = -3440.8561 KinEng = 626.8208 Temp = 288.8535 -PotEng = -4067.6769 E_bond = 2.9746 E_angle = 2.4107 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 821.6983 -E_coul = 14529.8754 E_long = -19424.6359 Press = 1189.0385 -Volume = 10844.9512 -SHAKE stats (type/ave/delta) on step 68000 - 3 1.00011 1.06156e-05 - 4 109.47 0.00110691 ----------------- Step 68000 ----- CPU = 178.7617 (sec) ---------------- -TotEng = -3366.5234 KinEng = 697.4409 Temp = 321.3970 -PotEng = -4063.9643 E_bond = 1.5244 E_angle = 2.7193 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.3795 -E_coul = 14596.5327 E_long = -19427.1203 Press = -177.3183 -Volume = 10902.5989 -SHAKE stats (type/ave/delta) on step 69000 - 3 0.999942 3.47618e-06 - 4 109.47 0.000404269 ----------------- Step 69000 ----- CPU = 181.3972 (sec) ---------------- -TotEng = -3418.7512 KinEng = 634.1870 Temp = 292.2481 -PotEng = -4052.9382 E_bond = 2.8544 E_angle = 2.6462 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.8322 -E_coul = 14608.4746 E_long = -19427.7456 Press = -589.4230 -Volume = 10935.9047 -SHAKE stats (type/ave/delta) on step 70000 - 3 1.00004 2.46466e-05 - 4 109.47 0.00152021 ----------------- Step 70000 ----- CPU = 184.0500 (sec) ---------------- -TotEng = -3401.0273 KinEng = 668.4989 Temp = 308.0598 -PotEng = -4069.5262 E_bond = 1.3368 E_angle = 2.2952 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 803.7010 -E_coul = 14551.1645 E_long = -19428.0237 Press = 786.4115 -Volume = 10652.2347 -SHAKE stats (type/ave/delta) on step 71000 - 3 0.999896 5.17772e-06 - 4 109.47 0.000509359 ----------------- Step 71000 ----- CPU = 186.6915 (sec) ---------------- -TotEng = -3360.3577 KinEng = 658.6766 Temp = 303.5335 -PotEng = -4019.0343 E_bond = 3.3417 E_angle = 1.9509 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 810.7386 -E_coul = 14588.5715 E_long = -19423.6370 Press = 1588.5661 -Volume = 10651.0552 -SHAKE stats (type/ave/delta) on step 72000 - 3 0.99994 4.31392e-06 - 4 109.47 0.00040157 ----------------- Step 72000 ----- CPU = 189.2975 (sec) ---------------- -TotEng = -3352.0099 KinEng = 658.9162 Temp = 303.6439 -PotEng = -4010.9261 E_bond = 1.1824 E_angle = 2.3798 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.4874 -E_coul = 14637.6948 E_long = -19425.6705 Press = 395.2583 -Volume = 11006.0797 -SHAKE stats (type/ave/delta) on step 73000 - 3 1.00009 4.79939e-06 - 4 109.47 0.000436209 ----------------- Step 73000 ----- CPU = 192.1042 (sec) ---------------- -TotEng = -3439.8566 KinEng = 634.4895 Temp = 292.3875 -PotEng = -4074.3461 E_bond = 1.8944 E_angle = 1.4278 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.3265 -E_coul = 14546.3502 E_long = -19429.3450 Press = 261.4613 -Volume = 10931.8966 -SHAKE stats (type/ave/delta) on step 74000 - 3 1.00004 6.0131e-06 - 4 109.47 0.000518345 ----------------- Step 74000 ----- CPU = 194.7270 (sec) ---------------- -TotEng = -3349.5286 KinEng = 638.2640 Temp = 294.1268 -PotEng = -3987.7926 E_bond = 0.7486 E_angle = 3.4311 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.7256 -E_coul = 14672.9325 E_long = -19426.6304 Press = 307.5973 -Volume = 11001.8880 -SHAKE stats (type/ave/delta) on step 75000 - 3 1.00003 4.07555e-06 - 4 109.47 0.000374302 ----------------- Step 75000 ----- CPU = 197.3754 (sec) ---------------- -TotEng = -3363.5483 KinEng = 652.5934 Temp = 300.7302 -PotEng = -4016.1417 E_bond = 2.5586 E_angle = 4.0672 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.4166 -E_coul = 14656.5755 E_long = -19427.7596 Press = 173.2964 -Volume = 10776.6601 -SHAKE stats (type/ave/delta) on step 76000 - 3 1.00006 3.45717e-06 - 4 109.47 0.000355553 ----------------- Step 76000 ----- CPU = 200.1320 (sec) ---------------- -TotEng = -3427.2183 KinEng = 618.3374 Temp = 284.9442 -PotEng = -4045.5557 E_bond = 2.5297 E_angle = 2.9763 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.1026 -E_coul = 14621.5988 E_long = -19425.7632 Press = -238.2817 -Volume = 10853.5506 -SHAKE stats (type/ave/delta) on step 77000 - 3 1.00005 7.61531e-06 - 4 109.47 0.000630387 ----------------- Step 77000 ----- CPU = 203.0633 (sec) ---------------- -TotEng = -3386.4716 KinEng = 625.6572 Temp = 288.3173 -PotEng = -4012.1288 E_bond = 0.4600 E_angle = 3.3531 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.9462 -E_coul = 14712.7319 E_long = -19426.6201 Press = -1190.3438 -Volume = 10960.7767 -SHAKE stats (type/ave/delta) on step 78000 - 3 0.999964 9.38968e-06 - 4 109.47 0.00115309 ----------------- Step 78000 ----- CPU = 205.9371 (sec) ---------------- -TotEng = -3374.2972 KinEng = 635.9392 Temp = 293.0555 -PotEng = -4010.2364 E_bond = 1.2092 E_angle = 2.2828 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.7779 -E_coul = 14657.7866 E_long = -19428.2928 Press = -153.1439 -Volume = 11135.3637 -SHAKE stats (type/ave/delta) on step 79000 - 3 1.00003 5.51086e-06 - 4 109.47 0.000490558 ----------------- Step 79000 ----- CPU = 208.6187 (sec) ---------------- -TotEng = -3320.6839 KinEng = 658.1642 Temp = 303.2973 -PotEng = -3978.8482 E_bond = 1.5637 E_angle = 2.2153 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.7483 -E_coul = 14649.3170 E_long = -19426.6924 Press = 1299.5509 -Volume = 10816.2243 -SHAKE stats (type/ave/delta) on step 80000 - 3 0.999939 6.44079e-06 - 4 109.47 0.000716989 ----------------- Step 80000 ----- CPU = 211.2484 (sec) ---------------- -TotEng = -3395.2736 KinEng = 643.2278 Temp = 296.4143 -PotEng = -4038.5014 E_bond = 1.3134 E_angle = 3.0985 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.1310 -E_coul = 14650.8542 E_long = -19424.8985 Press = -706.8519 -Volume = 10866.5081 -SHAKE stats (type/ave/delta) on step 81000 - 3 0.999956 7.81353e-06 - 4 109.47 0.000754281 ----------------- Step 81000 ----- CPU = 213.8808 (sec) ---------------- -TotEng = -3402.1934 KinEng = 675.7147 Temp = 311.3850 -PotEng = -4077.9080 E_bond = 1.5571 E_angle = 4.0039 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.0038 -E_coul = 14583.6742 E_long = -19427.1471 Press = -37.8110 -Volume = 10832.1662 -SHAKE stats (type/ave/delta) on step 82000 - 3 1.00006 5.67215e-06 - 4 109.47 0.000485353 ----------------- Step 82000 ----- CPU = 216.6788 (sec) ---------------- -TotEng = -3394.3636 KinEng = 648.3988 Temp = 298.7972 -PotEng = -4042.7624 E_bond = 1.5081 E_angle = 3.0662 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.0102 -E_coul = 14643.2218 E_long = -19428.5687 Press = -1021.4695 -Volume = 11050.4061 -SHAKE stats (type/ave/delta) on step 83000 - 3 1.00005 4.63117e-06 - 4 109.47 0.000440701 ----------------- Step 83000 ----- CPU = 219.4365 (sec) ---------------- -TotEng = -3343.4532 KinEng = 655.5761 Temp = 302.1047 -PotEng = -3999.0294 E_bond = 2.6100 E_angle = 3.8361 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.3930 -E_coul = 14667.2516 E_long = -19427.1200 Press = -210.6635 -Volume = 11020.4491 -SHAKE stats (type/ave/delta) on step 84000 - 3 0.999924 8.64331e-06 - 4 109.47 0.000762706 ----------------- Step 84000 ----- CPU = 222.1769 (sec) ---------------- -TotEng = -3377.6259 KinEng = 617.8364 Temp = 284.7133 -PotEng = -3995.4623 E_bond = 1.0509 E_angle = 6.7609 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.6176 -E_coul = 14717.4032 E_long = -19425.2950 Press = -915.5246 -Volume = 10967.0732 -SHAKE stats (type/ave/delta) on step 85000 - 3 0.999942 4.55961e-06 - 4 109.47 0.000387568 ----------------- Step 85000 ----- CPU = 225.0715 (sec) ---------------- -TotEng = -3420.6557 KinEng = 630.6749 Temp = 290.6296 -PotEng = -4051.3305 E_bond = 0.9297 E_angle = 2.0687 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.2119 -E_coul = 14578.2589 E_long = -19425.7997 Press = 882.7440 -Volume = 10704.7988 -SHAKE stats (type/ave/delta) on step 86000 - 3 0.999968 6.64792e-06 - 4 109.47 0.000521531 ----------------- Step 86000 ----- CPU = 227.7922 (sec) ---------------- -TotEng = -3373.4223 KinEng = 653.5472 Temp = 301.1697 -PotEng = -4026.9695 E_bond = 1.9813 E_angle = 3.1495 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.9851 -E_coul = 14673.3911 E_long = -19425.4766 Press = -1321.0561 -Volume = 11086.5857 -SHAKE stats (type/ave/delta) on step 87000 - 3 0.999941 1.17869e-05 - 4 109.47 0.00101177 ----------------- Step 87000 ----- CPU = 230.3779 (sec) ---------------- -TotEng = -3390.7650 KinEng = 674.6837 Temp = 310.9099 -PotEng = -4065.4487 E_bond = 1.2054 E_angle = 4.1566 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.5030 -E_coul = 14574.9972 E_long = -19425.3108 Press = -81.8083 -Volume = 11119.0221 -SHAKE stats (type/ave/delta) on step 88000 - 3 1.0001 5.68647e-06 - 4 109.47 0.000574282 ----------------- Step 88000 ----- CPU = 233.0041 (sec) ---------------- -TotEng = -3355.0192 KinEng = 653.9939 Temp = 301.3756 -PotEng = -4009.0131 E_bond = 2.4597 E_angle = 2.9998 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.7011 -E_coul = 14698.5035 E_long = -19424.6773 Press = -673.4820 -Volume = 10831.3241 -SHAKE stats (type/ave/delta) on step 89000 - 3 1.00007 5.75698e-06 - 4 109.47 0.000489698 ----------------- Step 89000 ----- CPU = 235.8153 (sec) ---------------- -TotEng = -3377.4651 KinEng = 667.4331 Temp = 307.5686 -PotEng = -4044.8982 E_bond = 0.7376 E_angle = 1.8258 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.3639 -E_coul = 14588.4568 E_long = -19425.2823 Press = 590.3735 -Volume = 10873.4039 -SHAKE stats (type/ave/delta) on step 90000 - 3 0.999919 8.92467e-06 - 4 109.47 0.000621218 ----------------- Step 90000 ----- CPU = 238.5932 (sec) ---------------- -TotEng = -3404.1434 KinEng = 633.5668 Temp = 291.9623 -PotEng = -4037.7101 E_bond = 2.2581 E_angle = 4.4760 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.0562 -E_coul = 14630.1802 E_long = -19429.6806 Press = -255.1651 -Volume = 10864.3384 -SHAKE stats (type/ave/delta) on step 91000 - 3 1 4.57698e-06 - 4 109.47 0.000421596 ----------------- Step 91000 ----- CPU = 241.3182 (sec) ---------------- -TotEng = -3392.6748 KinEng = 666.3747 Temp = 307.0809 -PotEng = -4059.0496 E_bond = 1.9273 E_angle = 2.8640 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.5062 -E_coul = 14651.4888 E_long = -19426.8359 Press = -1045.3867 -Volume = 10988.1050 -SHAKE stats (type/ave/delta) on step 92000 - 3 0.999993 9.23607e-06 - 4 109.47 0.00103978 ----------------- Step 92000 ----- CPU = 244.0257 (sec) ---------------- -TotEng = -3413.8432 KinEng = 650.3486 Temp = 299.6957 -PotEng = -4064.1918 E_bond = 1.1902 E_angle = 3.0804 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.1772 -E_coul = 14631.1390 E_long = -19422.7785 Press = -1076.3904 -Volume = 10891.5031 -SHAKE stats (type/ave/delta) on step 93000 - 3 0.999961 9.44935e-06 - 4 109.47 0.000911104 ----------------- Step 93000 ----- CPU = 246.8412 (sec) ---------------- -TotEng = -3348.9231 KinEng = 659.8898 Temp = 304.0925 -PotEng = -4008.8129 E_bond = 1.9665 E_angle = 2.1032 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.2685 -E_coul = 14678.8382 E_long = -19423.9894 Press = -255.7221 -Volume = 10815.8548 -SHAKE stats (type/ave/delta) on step 94000 - 3 0.999997 3.69427e-06 - 4 109.47 0.000344292 ----------------- Step 94000 ----- CPU = 249.4722 (sec) ---------------- -TotEng = -3395.3386 KinEng = 639.2618 Temp = 294.5866 -PotEng = -4034.6004 E_bond = 0.8895 E_angle = 3.1548 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.0054 -E_coul = 14626.9655 E_long = -19424.6155 Press = -68.3007 -Volume = 10672.8364 -SHAKE stats (type/ave/delta) on step 95000 - 3 1.00005 1.02656e-05 - 4 109.47 0.00110504 ----------------- Step 95000 ----- CPU = 252.1551 (sec) ---------------- -TotEng = -3380.4835 KinEng = 617.1030 Temp = 284.3754 -PotEng = -3997.5865 E_bond = 1.9837 E_angle = 2.4767 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.1999 -E_coul = 14666.0365 E_long = -19428.2833 Press = 724.0764 -Volume = 10785.9308 -SHAKE stats (type/ave/delta) on step 96000 - 3 0.999943 5.09579e-06 - 4 109.47 0.000370181 ----------------- Step 96000 ----- CPU = 254.8050 (sec) ---------------- -TotEng = -3317.3454 KinEng = 662.6374 Temp = 305.3587 -PotEng = -3979.9828 E_bond = 0.6112 E_angle = 2.5669 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 652.1105 -E_coul = 14792.1610 E_long = -19427.4323 Press = -1475.5859 -Volume = 10748.2362 -SHAKE stats (type/ave/delta) on step 97000 - 3 0.999993 5.02593e-06 - 4 109.47 0.000600014 ----------------- Step 97000 ----- CPU = 257.5362 (sec) ---------------- -TotEng = -3331.3299 KinEng = 674.9615 Temp = 311.0379 -PotEng = -4006.2914 E_bond = 3.6121 E_angle = 0.5999 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.8764 -E_coul = 14658.0712 E_long = -19427.4510 Press = -2.1690 -Volume = 10804.5959 -SHAKE stats (type/ave/delta) on step 98000 - 3 1.0001 6.11417e-06 - 4 109.47 0.000600641 ----------------- Step 98000 ----- CPU = 260.1776 (sec) ---------------- -TotEng = -3374.9870 KinEng = 630.8880 Temp = 290.7278 -PotEng = -4005.8750 E_bond = 1.4154 E_angle = 2.5997 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.4118 -E_coul = 14639.0965 E_long = -19426.3984 Press = 552.4966 -Volume = 10732.7575 -SHAKE stats (type/ave/delta) on step 99000 - 3 1.0001 3.57458e-06 - 4 109.47 0.000393725 ----------------- Step 99000 ----- CPU = 262.8265 (sec) ---------------- -TotEng = -3405.5589 KinEng = 607.4051 Temp = 279.9063 -PotEng = -4012.9640 E_bond = 3.4176 E_angle = 1.6841 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.9921 -E_coul = 14621.7786 E_long = -19427.8364 Press = 875.5047 -Volume = 10805.4416 -SHAKE stats (type/ave/delta) on step 100000 - 3 1 6.34833e-06 - 4 109.47 0.000543355 ----------------- Step 100000 ----- CPU = 265.5730 (sec) ---------------- -TotEng = -3346.1107 KinEng = 688.1627 Temp = 317.1213 -PotEng = -4034.2734 E_bond = 1.8054 E_angle = 2.0614 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.5936 -E_coul = 14631.9176 E_long = -19426.6514 Press = 275.7060 -Volume = 10827.0828 -SHAKE stats (type/ave/delta) on step 101000 - 3 0.999958 9.75043e-06 - 4 109.47 0.00100928 ----------------- Step 101000 ----- CPU = 268.2759 (sec) ---------------- -TotEng = -3320.7202 KinEng = 691.2906 Temp = 318.5627 -PotEng = -4012.0107 E_bond = 2.8473 E_angle = 2.6955 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.5111 -E_coul = 14695.9213 E_long = -19424.9860 Press = -913.2592 -Volume = 10884.8973 -SHAKE stats (type/ave/delta) on step 102000 - 3 0.999924 3.96696e-06 - 4 109.47 0.000388507 ----------------- Step 102000 ----- CPU = 270.8730 (sec) ---------------- -TotEng = -3360.1975 KinEng = 632.4022 Temp = 291.4256 -PotEng = -3992.5998 E_bond = 1.7333 E_angle = 2.3837 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.7290 -E_coul = 14685.2709 E_long = -19424.7166 Press = -460.7024 -Volume = 11188.9288 -SHAKE stats (type/ave/delta) on step 103000 - 3 0.999992 4.07817e-06 - 4 109.47 0.000366225 ----------------- Step 103000 ----- CPU = 273.4662 (sec) ---------------- -TotEng = -3358.2107 KinEng = 660.7017 Temp = 304.4667 -PotEng = -4018.9123 E_bond = 1.8305 E_angle = 1.9810 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.0552 -E_coul = 14665.1351 E_long = -19427.9141 Press = 128.1441 -Volume = 10866.8461 -SHAKE stats (type/ave/delta) on step 104000 - 3 0.999933 4.67942e-06 - 4 109.47 0.000489474 ----------------- Step 104000 ----- CPU = 276.1786 (sec) ---------------- -TotEng = -3379.3926 KinEng = 657.5700 Temp = 303.0235 -PotEng = -4036.9625 E_bond = 2.3207 E_angle = 1.8067 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.8867 -E_coul = 14615.0270 E_long = -19425.0036 Press = 41.8992 -Volume = 10967.6324 -SHAKE stats (type/ave/delta) on step 105000 - 3 1.00003 9.74108e-06 - 4 109.47 0.000661431 ----------------- Step 105000 ----- CPU = 278.8208 (sec) ---------------- -TotEng = -3389.9416 KinEng = 656.7131 Temp = 302.6286 -PotEng = -4046.6547 E_bond = 1.5040 E_angle = 4.6141 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 820.6613 -E_coul = 14554.0340 E_long = -19427.4680 Press = 880.1821 -Volume = 10965.5740 -SHAKE stats (type/ave/delta) on step 106000 - 3 1.00004 9.06195e-06 - 4 109.47 0.000545508 ----------------- Step 106000 ----- CPU = 281.4873 (sec) ---------------- -TotEng = -3355.7981 KinEng = 642.1175 Temp = 295.9026 -PotEng = -3997.9156 E_bond = 1.1190 E_angle = 3.3662 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.3415 -E_coul = 14655.7359 E_long = -19428.4781 Press = 431.3961 -Volume = 11000.5523 -SHAKE stats (type/ave/delta) on step 107000 - 3 1.00005 1.01704e-05 - 4 109.47 0.000534361 ----------------- Step 107000 ----- CPU = 284.1219 (sec) ---------------- -TotEng = -3377.9159 KinEng = 671.1306 Temp = 309.2725 -PotEng = -4049.0465 E_bond = 2.3071 E_angle = 2.7495 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.9337 -E_coul = 14624.1709 E_long = -19427.2077 Press = -516.5407 -Volume = 10791.0779 -SHAKE stats (type/ave/delta) on step 108000 - 3 1.00002 5.03185e-06 - 4 109.47 0.000411246 ----------------- Step 108000 ----- CPU = 286.8437 (sec) ---------------- -TotEng = -3387.7523 KinEng = 626.8046 Temp = 288.8461 -PotEng = -4014.5569 E_bond = 0.4732 E_angle = 3.9657 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.0379 -E_coul = 14668.1493 E_long = -19427.1830 Press = -229.2061 -Volume = 10769.5355 -SHAKE stats (type/ave/delta) on step 109000 - 3 1.0001 1.09183e-05 - 4 109.47 0.00088019 ----------------- Step 109000 ----- CPU = 289.5405 (sec) ---------------- -TotEng = -3351.4333 KinEng = 656.5031 Temp = 302.5318 -PotEng = -4007.9363 E_bond = 2.1811 E_angle = 2.5585 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.8161 -E_coul = 14647.5021 E_long = -19426.9942 Press = 708.2979 -Volume = 10798.3824 -SHAKE stats (type/ave/delta) on step 110000 - 3 0.999977 7.70065e-06 - 4 109.47 0.000655772 ----------------- Step 110000 ----- CPU = 292.3268 (sec) ---------------- -TotEng = -3406.7131 KinEng = 633.8626 Temp = 292.0986 -PotEng = -4040.5757 E_bond = 1.7069 E_angle = 1.1859 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.0582 -E_coul = 14640.3143 E_long = -19424.8410 Press = -249.6669 -Volume = 10921.7354 -SHAKE stats (type/ave/delta) on step 111000 - 3 0.999887 6.22333e-06 - 4 109.47 0.00057427 ----------------- Step 111000 ----- CPU = 295.0368 (sec) ---------------- -TotEng = -3313.7478 KinEng = 647.8253 Temp = 298.5329 -PotEng = -3961.5732 E_bond = 1.6624 E_angle = 2.7626 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.6366 -E_coul = 14743.4107 E_long = -19424.0454 Press = -791.6241 -Volume = 10979.9507 -SHAKE stats (type/ave/delta) on step 112000 - 3 0.999932 8.31208e-06 - 4 109.47 0.000599225 ----------------- Step 112000 ----- CPU = 297.8227 (sec) ---------------- -TotEng = -3301.4363 KinEng = 641.9312 Temp = 295.8168 -PotEng = -3943.3675 E_bond = 1.5136 E_angle = 2.1112 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.6920 -E_coul = 14750.4408 E_long = -19424.1251 Press = 39.2827 -Volume = 10888.2831 -SHAKE stats (type/ave/delta) on step 113000 - 3 0.999986 6.8944e-06 - 4 109.47 0.000521145 ----------------- Step 113000 ----- CPU = 300.4435 (sec) ---------------- -TotEng = -3267.9671 KinEng = 682.9524 Temp = 314.7203 -PotEng = -3950.9195 E_bond = 2.0018 E_angle = 3.3413 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.2256 -E_coul = 14724.3988 E_long = -19425.8870 Press = 600.2555 -Volume = 10989.5288 -SHAKE stats (type/ave/delta) on step 114000 - 3 1.00002 4.08105e-06 - 4 109.47 0.000490995 ----------------- Step 114000 ----- CPU = 303.0168 (sec) ---------------- -TotEng = -3398.6827 KinEng = 620.3246 Temp = 285.8600 -PotEng = -4019.0073 E_bond = 0.4891 E_angle = 3.0852 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 803.1659 -E_coul = 14600.3313 E_long = -19426.0787 Press = 912.4412 -Volume = 10811.4510 -SHAKE stats (type/ave/delta) on step 115000 - 3 0.9999 3.55014e-06 - 4 109.47 0.000381398 ----------------- Step 115000 ----- CPU = 305.6983 (sec) ---------------- -TotEng = -3329.9589 KinEng = 653.5989 Temp = 301.1935 -PotEng = -3983.5578 E_bond = 1.1400 E_angle = 2.9414 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.7836 -E_coul = 14676.7002 E_long = -19427.1231 Press = 124.2283 -Volume = 10958.9467 -SHAKE stats (type/ave/delta) on step 116000 - 3 1.00005 8.98428e-06 - 4 109.47 0.000995179 ----------------- Step 116000 ----- CPU = 308.4332 (sec) ---------------- -TotEng = -3379.6233 KinEng = 643.3188 Temp = 296.4562 -PotEng = -4022.9421 E_bond = 1.6436 E_angle = 2.8128 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.6813 -E_coul = 14713.5662 E_long = -19424.6460 Press = -1710.5117 -Volume = 10960.6980 -SHAKE stats (type/ave/delta) on step 117000 - 3 1.00008 7.25463e-06 - 4 109.47 0.000619621 ----------------- Step 117000 ----- CPU = 311.3099 (sec) ---------------- -TotEng = -3349.8843 KinEng = 667.3861 Temp = 307.5470 -PotEng = -4017.2704 E_bond = 2.5143 E_angle = 2.3361 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.4128 -E_coul = 14696.0768 E_long = -19424.6104 Press = -632.4125 -Volume = 10723.4467 -SHAKE stats (type/ave/delta) on step 118000 - 3 1.00001 6.21526e-06 - 4 109.47 0.000593146 ----------------- Step 118000 ----- CPU = 314.3011 (sec) ---------------- -TotEng = -3406.2779 KinEng = 634.8283 Temp = 292.5436 -PotEng = -4041.1062 E_bond = 1.1933 E_angle = 1.5277 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.3129 -E_coul = 14648.7043 E_long = -19425.8443 Press = -475.8572 -Volume = 10734.7578 -SHAKE stats (type/ave/delta) on step 119000 - 3 1.00004 6.7095e-06 - 4 109.47 0.000540632 ----------------- Step 119000 ----- CPU = 317.2081 (sec) ---------------- -TotEng = -3330.6035 KinEng = 654.5454 Temp = 301.6297 -PotEng = -3985.1488 E_bond = 2.2448 E_angle = 4.6920 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.6773 -E_coul = 14737.6278 E_long = -19427.3907 Press = -1264.6439 -Volume = 11132.0544 -SHAKE stats (type/ave/delta) on step 120000 - 3 0.99999 4.47879e-06 - 4 109.47 0.000508963 ----------------- Step 120000 ----- CPU = 320.0775 (sec) ---------------- -TotEng = -3442.8330 KinEng = 618.9082 Temp = 285.2073 -PotEng = -4061.7412 E_bond = 4.3661 E_angle = 1.8766 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.9608 -E_coul = 14564.5869 E_long = -19423.5316 Press = 53.2827 -Volume = 10864.4840 -SHAKE stats (type/ave/delta) on step 121000 - 3 0.999956 5.18922e-06 - 4 109.47 0.000567087 ----------------- Step 121000 ----- CPU = 322.9101 (sec) ---------------- -TotEng = -3415.7995 KinEng = 627.4346 Temp = 289.1364 -PotEng = -4043.2341 E_bond = 0.4797 E_angle = 4.7607 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.3985 -E_coul = 14628.2566 E_long = -19428.1297 Press = -78.4261 -Volume = 10788.3560 -SHAKE stats (type/ave/delta) on step 122000 - 3 0.999985 6.44382e-06 - 4 109.47 0.000519064 ----------------- Step 122000 ----- CPU = 325.7318 (sec) ---------------- -TotEng = -3415.7611 KinEng = 648.2187 Temp = 298.7142 -PotEng = -4063.9799 E_bond = 2.8424 E_angle = 1.7026 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.7401 -E_coul = 14610.1019 E_long = -19428.3668 Press = 120.9800 -Volume = 10696.6647 -SHAKE stats (type/ave/delta) on step 123000 - 3 0.999934 5.17907e-06 - 4 109.47 0.000378471 ----------------- Step 123000 ----- CPU = 328.5837 (sec) ---------------- -TotEng = -3345.5560 KinEng = 663.3087 Temp = 305.6680 -PotEng = -4008.8647 E_bond = 1.2056 E_angle = 4.0836 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.5457 -E_coul = 14713.7131 E_long = -19425.4127 Press = -1076.4443 -Volume = 10924.1895 -SHAKE stats (type/ave/delta) on step 124000 - 3 1.00007 4.49635e-06 - 4 109.47 0.00037348 ----------------- Step 124000 ----- CPU = 331.2349 (sec) ---------------- -TotEng = -3338.5408 KinEng = 683.1440 Temp = 314.8086 -PotEng = -4021.6848 E_bond = 1.7359 E_angle = 2.4354 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.5190 -E_coul = 14658.6743 E_long = -19426.0494 Press = 28.0730 -Volume = 10671.6423 -SHAKE stats (type/ave/delta) on step 125000 - 3 1.00004 6.35199e-06 - 4 109.47 0.000545153 ----------------- Step 125000 ----- CPU = 333.9375 (sec) ---------------- -TotEng = -3370.6699 KinEng = 674.1008 Temp = 310.6413 -PotEng = -4044.7706 E_bond = 2.3162 E_angle = 2.8554 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.4876 -E_coul = 14612.9861 E_long = -19425.4160 Press = 100.8949 -Volume = 10943.1271 -SHAKE stats (type/ave/delta) on step 126000 - 3 0.999944 6.87067e-06 - 4 109.47 0.00053289 ----------------- Step 126000 ----- CPU = 336.7304 (sec) ---------------- -TotEng = -3323.2191 KinEng = 660.9310 Temp = 304.5723 -PotEng = -3984.1501 E_bond = 0.8335 E_angle = 4.1641 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 803.0585 -E_coul = 14633.7881 E_long = -19425.9943 Press = 859.2519 -Volume = 11378.0758 -SHAKE stats (type/ave/delta) on step 127000 - 3 0.999929 6.46551e-06 - 4 109.47 0.00082663 ----------------- Step 127000 ----- CPU = 339.3748 (sec) ---------------- -TotEng = -3362.0241 KinEng = 632.7811 Temp = 291.6002 -PotEng = -3994.8051 E_bond = 2.2938 E_angle = 1.7599 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.1834 -E_coul = 14724.8193 E_long = -19427.8616 Press = -1515.5942 -Volume = 11138.8485 -SHAKE stats (type/ave/delta) on step 128000 - 3 1.00013 4.80045e-06 - 4 109.47 0.000381866 ----------------- Step 128000 ----- CPU = 342.1452 (sec) ---------------- -TotEng = -3357.6753 KinEng = 661.8608 Temp = 305.0008 -PotEng = -4019.5361 E_bond = 1.1772 E_angle = 4.6809 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.5589 -E_coul = 14665.2565 E_long = -19428.2096 Press = 73.9158 -Volume = 10686.8641 -SHAKE stats (type/ave/delta) on step 129000 - 3 1.00018 1.06662e-05 - 4 109.47 0.000613803 ----------------- Step 129000 ----- CPU = 344.7805 (sec) ---------------- -TotEng = -3358.1818 KinEng = 682.5883 Temp = 314.5525 -PotEng = -4040.7701 E_bond = 3.6734 E_angle = 3.6318 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.4828 -E_coul = 14615.3678 E_long = -19424.9259 Press = 381.5139 -Volume = 10820.1274 -SHAKE stats (type/ave/delta) on step 130000 - 3 1.00002 5.36363e-06 - 4 109.47 0.000405371 ----------------- Step 130000 ----- CPU = 347.4900 (sec) ---------------- -TotEng = -3378.4001 KinEng = 659.4613 Temp = 303.8951 -PotEng = -4037.8615 E_bond = 0.9082 E_angle = 2.8692 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.7512 -E_coul = 14628.6484 E_long = -19424.0385 Press = -291.1292 -Volume = 11112.5701 -SHAKE stats (type/ave/delta) on step 131000 - 3 0.999988 8.0926e-06 - 4 109.47 0.000657268 ----------------- Step 131000 ----- CPU = 350.1895 (sec) ---------------- -TotEng = -3429.5247 KinEng = 643.1033 Temp = 296.3569 -PotEng = -4072.6281 E_bond = 2.0473 E_angle = 2.1413 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.2534 -E_coul = 14559.4722 E_long = -19427.5423 Press = -18.9800 -Volume = 11032.9974 -SHAKE stats (type/ave/delta) on step 132000 - 3 1.00015 3.49763e-06 - 4 109.47 0.000385887 ----------------- Step 132000 ----- CPU = 353.2725 (sec) ---------------- -TotEng = -3383.7891 KinEng = 686.5089 Temp = 316.3592 -PotEng = -4070.2981 E_bond = 1.9219 E_angle = 2.0924 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.6991 -E_coul = 14557.0171 E_long = -19425.0285 Press = 315.6446 -Volume = 10883.7388 -SHAKE stats (type/ave/delta) on step 133000 - 3 1.00004 3.69593e-06 - 4 109.47 0.000348453 ----------------- Step 133000 ----- CPU = 356.2753 (sec) ---------------- -TotEng = -3337.4646 KinEng = 667.8532 Temp = 307.7622 -PotEng = -4005.3178 E_bond = 1.7069 E_angle = 1.9351 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.3458 -E_coul = 14699.5887 E_long = -19426.8943 Press = -283.2529 -Volume = 10816.0350 -SHAKE stats (type/ave/delta) on step 134000 - 3 0.999974 5.99548e-06 - 4 109.47 0.000465003 ----------------- Step 134000 ----- CPU = 359.0202 (sec) ---------------- -TotEng = -3373.5368 KinEng = 618.7230 Temp = 285.1219 -PotEng = -3992.2599 E_bond = 1.8398 E_angle = 3.4368 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.9808 -E_coul = 14643.4081 E_long = -19428.9254 Press = 1246.0505 -Volume = 10779.3189 -SHAKE stats (type/ave/delta) on step 135000 - 3 1.00002 4.13937e-06 - 4 109.47 0.000411595 ----------------- Step 135000 ----- CPU = 361.7796 (sec) ---------------- -TotEng = -3363.4556 KinEng = 661.6909 Temp = 304.9225 -PotEng = -4025.1465 E_bond = 1.5801 E_angle = 1.7572 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.7870 -E_coul = 14696.1313 E_long = -19425.4021 Press = -1175.5696 -Volume = 10779.7557 -SHAKE stats (type/ave/delta) on step 136000 - 3 0.999976 1.51995e-05 - 4 109.47 0.00119235 ----------------- Step 136000 ----- CPU = 364.5081 (sec) ---------------- -TotEng = -3389.6739 KinEng = 656.8256 Temp = 302.6805 -PotEng = -4046.4995 E_bond = 1.4331 E_angle = 2.9525 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.7374 -E_coul = 14641.9217 E_long = -19427.5442 Press = -872.5856 -Volume = 10846.5669 -SHAKE stats (type/ave/delta) on step 137000 - 3 0.99995 2.03168e-05 - 4 109.47 0.00129579 ----------------- Step 137000 ----- CPU = 367.2619 (sec) ---------------- -TotEng = -3428.0700 KinEng = 687.8762 Temp = 316.9893 -PotEng = -4115.9461 E_bond = 1.6510 E_angle = 3.4230 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.6585 -E_coul = 14533.2879 E_long = -19427.9666 Press = -221.7399 -Volume = 10853.9156 -SHAKE stats (type/ave/delta) on step 138000 - 3 0.999987 8.77015e-06 - 4 109.47 0.000627326 ----------------- Step 138000 ----- CPU = 369.9129 (sec) ---------------- -TotEng = -3406.3525 KinEng = 654.7538 Temp = 301.7257 -PotEng = -4061.1063 E_bond = 1.5898 E_angle = 2.0415 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.0381 -E_coul = 14572.7408 E_long = -19427.5164 Press = 706.4525 -Volume = 10942.1726 -SHAKE stats (type/ave/delta) on step 139000 - 3 0.99981 9.86914e-06 - 4 109.47 0.00068237 ----------------- Step 139000 ----- CPU = 372.8842 (sec) ---------------- -TotEng = -3375.2413 KinEng = 644.6377 Temp = 297.0640 -PotEng = -4019.8790 E_bond = 2.4068 E_angle = 1.8674 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.7554 -E_coul = 14619.9077 E_long = -19427.8163 Press = 307.8156 -Volume = 11022.8102 -SHAKE stats (type/ave/delta) on step 140000 - 3 1.00007 5.57993e-06 - 4 109.47 0.00065539 ----------------- Step 140000 ----- CPU = 375.6496 (sec) ---------------- -TotEng = -3370.5928 KinEng = 651.5803 Temp = 300.2633 -PotEng = -4022.1731 E_bond = 3.1117 E_angle = 2.1337 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.9338 -E_coul = 14641.9196 E_long = -19428.2720 Press = -124.2331 -Volume = 10974.5091 -SHAKE stats (type/ave/delta) on step 141000 - 3 0.999946 8.4929e-06 - 4 109.47 0.000643171 ----------------- Step 141000 ----- CPU = 378.3183 (sec) ---------------- -TotEng = -3291.2257 KinEng = 689.1895 Temp = 317.5945 -PotEng = -3980.4152 E_bond = 1.1212 E_angle = 1.8123 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.2710 -E_coul = 14698.7490 E_long = -19428.3685 Press = 455.9190 -Volume = 10779.5200 -SHAKE stats (type/ave/delta) on step 142000 - 3 1.00001 5.9772e-06 - 4 109.47 0.000370058 ----------------- Step 142000 ----- CPU = 381.2325 (sec) ---------------- -TotEng = -3379.8594 KinEng = 664.1355 Temp = 306.0490 -PotEng = -4043.9949 E_bond = 2.1030 E_angle = 1.9707 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 863.1053 -E_coul = 14516.7823 E_long = -19427.9562 Press = 2193.8265 -Volume = 10722.6101 -SHAKE stats (type/ave/delta) on step 143000 - 3 0.999951 4.11623e-06 - 4 109.47 0.000427497 ----------------- Step 143000 ----- CPU = 384.1603 (sec) ---------------- -TotEng = -3371.6807 KinEng = 666.8739 Temp = 307.3109 -PotEng = -4038.5546 E_bond = 2.1659 E_angle = 3.1668 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.2073 -E_coul = 14673.5496 E_long = -19426.6442 Press = -1422.8905 -Volume = 10935.8200 -SHAKE stats (type/ave/delta) on step 144000 - 3 0.999961 4.77634e-06 - 4 109.47 0.000402963 ----------------- Step 144000 ----- CPU = 387.0489 (sec) ---------------- -TotEng = -3350.4465 KinEng = 636.9885 Temp = 293.5391 -PotEng = -3987.4351 E_bond = 3.8659 E_angle = 2.0721 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.4784 -E_coul = 14713.0657 E_long = -19427.9172 Press = -639.6664 -Volume = 11058.0557 -SHAKE stats (type/ave/delta) on step 145000 - 3 0.999993 1.13608e-05 - 4 109.47 0.00133828 ----------------- Step 145000 ----- CPU = 389.7413 (sec) ---------------- -TotEng = -3377.3848 KinEng = 682.5519 Temp = 314.5357 -PotEng = -4059.9367 E_bond = 3.5902 E_angle = 3.6349 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 685.1600 -E_coul = 14673.6725 E_long = -19425.9943 Press = -1544.9812 -Volume = 10997.2975 -SHAKE stats (type/ave/delta) on step 146000 - 3 1.00003 3.99936e-06 - 4 109.47 0.000387849 ----------------- Step 146000 ----- CPU = 392.5747 (sec) ---------------- -TotEng = -3417.9086 KinEng = 639.9480 Temp = 294.9029 -PotEng = -4057.8566 E_bond = 1.6406 E_angle = 3.0176 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.1812 -E_coul = 14581.3464 E_long = -19427.0424 Press = 222.9908 -Volume = 10906.2472 -SHAKE stats (type/ave/delta) on step 147000 - 3 0.999943 7.13808e-06 - 4 109.47 0.000723486 ----------------- Step 147000 ----- CPU = 395.2999 (sec) ---------------- -TotEng = -3369.2805 KinEng = 631.8285 Temp = 291.1612 -PotEng = -4001.1090 E_bond = 4.0832 E_angle = 2.4505 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.1684 -E_coul = 14693.6599 E_long = -19425.4709 Press = -680.9861 -Volume = 10877.2286 -SHAKE stats (type/ave/delta) on step 148000 - 3 0.999986 8.64489e-06 - 4 109.47 0.000659253 ----------------- Step 148000 ----- CPU = 397.9674 (sec) ---------------- -TotEng = -3355.8839 KinEng = 621.5778 Temp = 286.4374 -PotEng = -3977.4617 E_bond = 1.7865 E_angle = 2.4882 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.6252 -E_coul = 14716.9642 E_long = -19425.3258 Press = -633.1282 -Volume = 11075.9876 -SHAKE stats (type/ave/delta) on step 149000 - 3 1.00006 9.43381e-06 - 4 109.47 0.00100813 ----------------- Step 149000 ----- CPU = 400.6890 (sec) ---------------- -TotEng = -3365.3115 KinEng = 659.4356 Temp = 303.8832 -PotEng = -4024.7471 E_bond = 2.8351 E_angle = 1.7093 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.3608 -E_coul = 14632.5495 E_long = -19425.2019 Press = 451.3653 -Volume = 11032.3816 -SHAKE stats (type/ave/delta) on step 150000 - 3 1.00005 1.1656e-05 - 4 109.47 0.000834739 ----------------- Step 150000 ----- CPU = 403.5256 (sec) ---------------- -TotEng = -3372.0613 KinEng = 645.3979 Temp = 297.4143 -PotEng = -4017.4593 E_bond = 1.1112 E_angle = 3.2125 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.2504 -E_coul = 14609.1163 E_long = -19425.1495 Press = 1395.1014 -Volume = 10554.6642 -SHAKE stats (type/ave/delta) on step 151000 - 3 0.999986 6.55751e-06 - 4 109.47 0.000493494 ----------------- Step 151000 ----- CPU = 406.2357 (sec) ---------------- -TotEng = -3352.3072 KinEng = 628.6637 Temp = 289.7028 -PotEng = -3980.9709 E_bond = 2.8524 E_angle = 3.6022 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.2115 -E_coul = 14740.1313 E_long = -19425.7683 Press = -1271.7873 -Volume = 10939.5162 -SHAKE stats (type/ave/delta) on step 152000 - 3 1.00007 4.03327e-06 - 4 109.47 0.000371356 ----------------- Step 152000 ----- CPU = 409.0747 (sec) ---------------- -TotEng = -3423.4855 KinEng = 655.1855 Temp = 301.9247 -PotEng = -4078.6710 E_bond = 3.5756 E_angle = 1.7157 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.4040 -E_coul = 14587.9164 E_long = -19427.2827 Press = 241.3812 -Volume = 10656.9983 -SHAKE stats (type/ave/delta) on step 153000 - 3 1.00002 4.53223e-06 - 4 109.47 0.000400022 ----------------- Step 153000 ----- CPU = 411.9609 (sec) ---------------- -TotEng = -3381.0745 KinEng = 614.7305 Temp = 283.2821 -PotEng = -3995.8050 E_bond = 1.8190 E_angle = 2.9666 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.1952 -E_coul = 14688.4997 E_long = -19428.2854 Press = 247.6884 -Volume = 10857.3590 -SHAKE stats (type/ave/delta) on step 154000 - 3 1.0001 6.83716e-06 - 4 109.47 0.000623559 ----------------- Step 154000 ----- CPU = 414.6903 (sec) ---------------- -TotEng = -3361.4219 KinEng = 650.6532 Temp = 299.8361 -PotEng = -4012.0751 E_bond = 4.2423 E_angle = 1.5985 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.5429 -E_coul = 14655.8870 E_long = -19427.3458 Press = -523.0040 -Volume = 10920.5870 -SHAKE stats (type/ave/delta) on step 155000 - 3 0.999997 7.02946e-06 - 4 109.47 0.000596335 ----------------- Step 155000 ----- CPU = 417.4456 (sec) ---------------- -TotEng = -3353.5890 KinEng = 635.8673 Temp = 293.0224 -PotEng = -3989.4563 E_bond = 2.3418 E_angle = 3.7916 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.6760 -E_coul = 14687.0423 E_long = -19425.3080 Press = -593.6722 -Volume = 11114.2123 -SHAKE stats (type/ave/delta) on step 156000 - 3 1.00011 8.89886e-06 - 4 109.47 0.000547156 ----------------- Step 156000 ----- CPU = 420.0834 (sec) ---------------- -TotEng = -3380.2941 KinEng = 628.7402 Temp = 289.7381 -PotEng = -4009.0344 E_bond = 2.2767 E_angle = 2.4149 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.6172 -E_coul = 14705.3149 E_long = -19424.6581 Press = -446.9024 -Volume = 10781.2952 -SHAKE stats (type/ave/delta) on step 157000 - 3 1.00009 5.92434e-06 - 4 109.47 0.000565754 ----------------- Step 157000 ----- CPU = 422.9789 (sec) ---------------- -TotEng = -3435.9687 KinEng = 627.6128 Temp = 289.2185 -PotEng = -4063.5815 E_bond = 3.0157 E_angle = 2.6178 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 834.9417 -E_coul = 14522.8107 E_long = -19426.9673 Press = 1013.3351 -Volume = 10776.0127 -SHAKE stats (type/ave/delta) on step 158000 - 3 1.00005 4.20791e-06 - 4 109.47 0.000381158 ----------------- Step 158000 ----- CPU = 425.6927 (sec) ---------------- -TotEng = -3379.7184 KinEng = 648.8150 Temp = 298.9890 -PotEng = -4028.5335 E_bond = 2.9997 E_angle = 1.8548 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.2065 -E_coul = 14652.1738 E_long = -19427.7683 Press = -193.3698 -Volume = 10906.2167 -SHAKE stats (type/ave/delta) on step 159000 - 3 0.999969 5.32216e-06 - 4 109.47 0.000562685 ----------------- Step 159000 ----- CPU = 428.3532 (sec) ---------------- -TotEng = -3353.2309 KinEng = 639.3670 Temp = 294.6351 -PotEng = -3992.5980 E_bond = 0.5142 E_angle = 2.5489 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.7285 -E_coul = 14730.3839 E_long = -19427.7734 Press = -573.8228 -Volume = 10628.5532 -SHAKE stats (type/ave/delta) on step 160000 - 3 0.999968 8.31908e-06 - 4 109.47 0.000652333 ----------------- Step 160000 ----- CPU = 431.0408 (sec) ---------------- -TotEng = -3333.4727 KinEng = 652.6074 Temp = 300.7366 -PotEng = -3986.0801 E_bond = 2.1708 E_angle = 2.4117 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 685.1075 -E_coul = 14751.5013 E_long = -19427.2713 Press = -1179.1525 -Volume = 11000.6405 -SHAKE stats (type/ave/delta) on step 161000 - 3 0.99998 4.39529e-06 - 4 109.47 0.000399309 ----------------- Step 161000 ----- CPU = 433.8322 (sec) ---------------- -TotEng = -3339.4330 KinEng = 655.6326 Temp = 302.1307 -PotEng = -3995.0656 E_bond = 0.9736 E_angle = 3.3228 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.9033 -E_coul = 14727.3481 E_long = -19427.6135 Press = -848.9278 -Volume = 10836.7889 -SHAKE stats (type/ave/delta) on step 162000 - 3 0.999933 5.08337e-06 - 4 109.47 0.000350185 ----------------- Step 162000 ----- CPU = 436.5806 (sec) ---------------- -TotEng = -3330.0537 KinEng = 657.3796 Temp = 302.9358 -PotEng = -3987.4334 E_bond = 1.4164 E_angle = 4.8044 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.0884 -E_coul = 14685.2199 E_long = -19427.9624 Press = 49.4572 -Volume = 10954.4840 -SHAKE stats (type/ave/delta) on step 163000 - 3 1.00012 6.44118e-06 - 4 109.47 0.00074369 ----------------- Step 163000 ----- CPU = 439.2983 (sec) ---------------- -TotEng = -3407.7679 KinEng = 633.5134 Temp = 291.9377 -PotEng = -4041.2814 E_bond = 2.8733 E_angle = 1.1808 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.0674 -E_coul = 14630.0700 E_long = -19426.4728 Press = -87.2625 -Volume = 10873.9200 -SHAKE stats (type/ave/delta) on step 164000 - 3 1.00003 6.48166e-06 - 4 109.47 0.000664267 ----------------- Step 164000 ----- CPU = 442.0506 (sec) ---------------- -TotEng = -3322.0333 KinEng = 643.9998 Temp = 296.7701 -PotEng = -3966.0332 E_bond = 4.4898 E_angle = 3.1618 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.5772 -E_coul = 14700.5702 E_long = -19427.8322 Press = 831.6021 -Volume = 10866.0882 -SHAKE stats (type/ave/delta) on step 165000 - 3 1.00001 3.93236e-06 - 4 109.47 0.000449501 ----------------- Step 165000 ----- CPU = 444.7817 (sec) ---------------- -TotEng = -3393.6982 KinEng = 615.0758 Temp = 283.4412 -PotEng = -4008.7739 E_bond = 2.0709 E_angle = 2.6416 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.8116 -E_coul = 14652.5454 E_long = -19427.8435 Press = -75.8993 -Volume = 10924.2612 -SHAKE stats (type/ave/delta) on step 166000 - 3 0.999996 5.91194e-06 - 4 109.47 0.000447005 ----------------- Step 166000 ----- CPU = 447.3962 (sec) ---------------- -TotEng = -3376.5448 KinEng = 652.9278 Temp = 300.8842 -PotEng = -4029.4725 E_bond = 1.8926 E_angle = 2.6290 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.2323 -E_coul = 14617.8051 E_long = -19428.0316 Press = 236.9906 -Volume = 10960.3582 -SHAKE stats (type/ave/delta) on step 167000 - 3 1.00005 3.76938e-06 - 4 109.47 0.000388667 ----------------- Step 167000 ----- CPU = 450.0937 (sec) ---------------- -TotEng = -3373.9913 KinEng = 617.4918 Temp = 284.5545 -PotEng = -3991.4831 E_bond = 2.7943 E_angle = 1.8340 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.7605 -E_coul = 14686.1020 E_long = -19423.9738 Press = -425.8242 -Volume = 11038.8864 -SHAKE stats (type/ave/delta) on step 168000 - 3 0.999907 4.33557e-06 - 4 109.47 0.000383069 ----------------- Step 168000 ----- CPU = 452.8473 (sec) ---------------- -TotEng = -3363.5018 KinEng = 665.1492 Temp = 306.5162 -PotEng = -4028.6510 E_bond = 1.1644 E_angle = 1.6975 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.5175 -E_coul = 14697.7860 E_long = -19426.8165 Press = -1278.9612 -Volume = 11131.3703 -SHAKE stats (type/ave/delta) on step 169000 - 3 1.00002 4.97369e-06 - 4 109.47 0.000434629 ----------------- Step 169000 ----- CPU = 455.5064 (sec) ---------------- -TotEng = -3377.9079 KinEng = 640.5726 Temp = 295.1907 -PotEng = -4018.4805 E_bond = 1.6589 E_angle = 2.1580 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.2395 -E_coul = 14627.9374 E_long = -19426.4742 Press = 96.6989 -Volume = 11077.0035 -SHAKE stats (type/ave/delta) on step 170000 - 3 1.00001 5.78692e-06 - 4 109.47 0.000483244 ----------------- Step 170000 ----- CPU = 458.1252 (sec) ---------------- -TotEng = -3338.2731 KinEng = 655.8057 Temp = 302.2105 -PotEng = -3994.0788 E_bond = 2.2357 E_angle = 3.4107 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.0731 -E_coul = 14638.9434 E_long = -19426.7417 Press = 794.4857 -Volume = 10794.2976 -SHAKE stats (type/ave/delta) on step 171000 - 3 1.00006 7.07009e-06 - 4 109.47 0.000924301 ----------------- Step 171000 ----- CPU = 460.7585 (sec) ---------------- -TotEng = -3305.8866 KinEng = 668.3384 Temp = 307.9858 -PotEng = -3974.2250 E_bond = 1.0807 E_angle = 1.7646 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 679.3534 -E_coul = 14769.0420 E_long = -19425.4656 Press = -1276.7946 -Volume = 11065.7186 -SHAKE stats (type/ave/delta) on step 172000 - 3 0.99996 3.95364e-06 - 4 109.47 0.000353638 ----------------- Step 172000 ----- CPU = 463.5928 (sec) ---------------- -TotEng = -3363.1039 KinEng = 643.0445 Temp = 296.3298 -PotEng = -4006.1484 E_bond = 1.7962 E_angle = 1.8910 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.5752 -E_coul = 14686.7726 E_long = -19428.1834 Press = -416.5240 -Volume = 10884.4825 -SHAKE stats (type/ave/delta) on step 173000 - 3 1.00003 5.20024e-06 - 4 109.47 0.00056618 ----------------- Step 173000 ----- CPU = 466.3750 (sec) ---------------- -TotEng = -3377.5190 KinEng = 664.3098 Temp = 306.1294 -PotEng = -4041.8288 E_bond = 0.7869 E_angle = 1.5847 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.9011 -E_coul = 14643.2521 E_long = -19426.3536 Press = -470.3184 -Volume = 10829.1529 -SHAKE stats (type/ave/delta) on step 174000 - 3 1.00007 6.17601e-06 - 4 109.47 0.000541763 ----------------- Step 174000 ----- CPU = 469.1100 (sec) ---------------- -TotEng = -3346.4388 KinEng = 641.7005 Temp = 295.7104 -PotEng = -3988.1393 E_bond = 1.6157 E_angle = 2.1959 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.1302 -E_coul = 14716.1810 E_long = -19425.2622 Press = -464.8673 -Volume = 10808.5186 -SHAKE stats (type/ave/delta) on step 175000 - 3 0.999942 9.76348e-06 - 4 109.47 0.000757008 ----------------- Step 175000 ----- CPU = 471.7586 (sec) ---------------- -TotEng = -3370.5199 KinEng = 677.8838 Temp = 312.3846 -PotEng = -4048.4037 E_bond = 2.2774 E_angle = 2.0503 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 823.8302 -E_coul = 14551.1978 E_long = -19427.7595 Press = 1720.1195 -Volume = 10762.0388 -SHAKE stats (type/ave/delta) on step 176000 - 3 0.999951 4.01431e-06 - 4 109.47 0.000391613 ----------------- Step 176000 ----- CPU = 474.4980 (sec) ---------------- -TotEng = -3395.0487 KinEng = 623.0622 Temp = 287.1215 -PotEng = -4018.1109 E_bond = 1.8311 E_angle = 2.0131 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.9945 -E_coul = 14676.0988 E_long = -19425.0483 Press = -762.9634 -Volume = 10910.4495 -SHAKE stats (type/ave/delta) on step 177000 - 3 0.999903 9.7641e-06 - 4 109.47 0.000997781 ----------------- Step 177000 ----- CPU = 477.1504 (sec) ---------------- -TotEng = -3371.4552 KinEng = 645.6403 Temp = 297.5260 -PotEng = -4017.0955 E_bond = 0.8521 E_angle = 2.5315 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.6528 -E_coul = 14661.5382 E_long = -19427.6701 Press = -308.1974 -Volume = 10901.3713 -SHAKE stats (type/ave/delta) on step 178000 - 3 0.999953 4.56824e-06 - 4 109.47 0.00042514 ----------------- Step 178000 ----- CPU = 479.7721 (sec) ---------------- -TotEng = -3394.7202 KinEng = 646.5474 Temp = 297.9440 -PotEng = -4041.2676 E_bond = 1.2497 E_angle = 4.7739 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 803.2290 -E_coul = 14576.6110 E_long = -19427.1311 Press = 645.5633 -Volume = 10896.3343 -SHAKE stats (type/ave/delta) on step 179000 - 3 0.999988 8.43209e-06 - 4 109.47 0.000783634 ----------------- Step 179000 ----- CPU = 482.5557 (sec) ---------------- -TotEng = -3385.4973 KinEng = 637.8698 Temp = 293.9452 -PotEng = -4023.3671 E_bond = 1.9331 E_angle = 6.8388 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.9524 -E_coul = 14664.7976 E_long = -19426.8891 Press = -199.8012 -Volume = 10745.4131 -SHAKE stats (type/ave/delta) on step 180000 - 3 1.00004 6.25254e-06 - 4 109.47 0.00046821 ----------------- Step 180000 ----- CPU = 485.2667 (sec) ---------------- -TotEng = -3318.2557 KinEng = 681.3243 Temp = 313.9700 -PotEng = -3999.5800 E_bond = 1.7780 E_angle = 3.7285 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.3044 -E_coul = 14710.3571 E_long = -19423.7481 Press = -1059.5256 -Volume = 10887.2885 -SHAKE stats (type/ave/delta) on step 181000 - 3 0.999989 1.07809e-05 - 4 109.47 0.000895684 ----------------- Step 181000 ----- CPU = 487.9355 (sec) ---------------- -TotEng = -3395.3454 KinEng = 641.6428 Temp = 295.6839 -PotEng = -4036.9882 E_bond = 2.9585 E_angle = 3.3183 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 810.1329 -E_coul = 14573.5321 E_long = -19426.9301 Press = 1193.7288 -Volume = 10729.2331 -SHAKE stats (type/ave/delta) on step 182000 - 3 0.999946 4.13628e-06 - 4 109.47 0.000371361 ----------------- Step 182000 ----- CPU = 490.5662 (sec) ---------------- -TotEng = -3362.4384 KinEng = 662.3775 Temp = 305.2389 -PotEng = -4024.8159 E_bond = 0.8555 E_angle = 1.9308 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.2823 -E_coul = 14603.1148 E_long = -19425.9992 Press = 576.1145 -Volume = 11039.5230 -SHAKE stats (type/ave/delta) on step 183000 - 3 1.00002 4.27562e-06 - 4 109.47 0.000385011 ----------------- Step 183000 ----- CPU = 493.4171 (sec) ---------------- -TotEng = -3361.5848 KinEng = 661.6101 Temp = 304.8853 -PotEng = -4023.1949 E_bond = 1.2650 E_angle = 2.4729 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.5377 -E_coul = 14627.0014 E_long = -19426.4718 Press = 167.6931 -Volume = 10934.1613 -SHAKE stats (type/ave/delta) on step 184000 - 3 0.999963 1.30021e-05 - 4 109.47 0.000619921 ----------------- Step 184000 ----- CPU = 496.2440 (sec) ---------------- -TotEng = -3373.6970 KinEng = 662.9535 Temp = 305.5043 -PotEng = -4036.6505 E_bond = 0.9444 E_angle = 3.1732 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.3006 -E_coul = 14627.7822 E_long = -19427.8510 Press = -30.6729 -Volume = 10950.7104 -SHAKE stats (type/ave/delta) on step 185000 - 3 1.00008 1.02884e-05 - 4 109.47 0.00078832 ----------------- Step 185000 ----- CPU = 499.0663 (sec) ---------------- -TotEng = -3400.8101 KinEng = 672.4821 Temp = 309.8953 -PotEng = -4073.2921 E_bond = 1.3212 E_angle = 5.0515 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.1626 -E_coul = 14599.6387 E_long = -19427.4661 Press = -550.1648 -Volume = 10928.4372 -SHAKE stats (type/ave/delta) on step 186000 - 3 1.00005 4.15971e-06 - 4 109.47 0.000391538 ----------------- Step 186000 ----- CPU = 501.8157 (sec) ---------------- -TotEng = -3304.2598 KinEng = 694.8653 Temp = 320.2100 -PotEng = -3999.1251 E_bond = 2.8176 E_angle = 4.9018 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.5250 -E_coul = 14708.6943 E_long = -19429.0638 Press = -989.7250 -Volume = 11094.2122 -SHAKE stats (type/ave/delta) on step 187000 - 3 0.999969 7.64152e-06 - 4 109.47 0.000895323 ----------------- Step 187000 ----- CPU = 504.4631 (sec) ---------------- -TotEng = -3377.1133 KinEng = 638.6116 Temp = 294.2870 -PotEng = -4015.7250 E_bond = 0.5813 E_angle = 2.4812 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 806.1515 -E_coul = 14600.8631 E_long = -19425.8019 Press = 1135.0901 -Volume = 10889.9822 -SHAKE stats (type/ave/delta) on step 188000 - 3 1.00001 3.78017e-06 - 4 109.47 0.000389119 ----------------- Step 188000 ----- CPU = 507.1283 (sec) ---------------- -TotEng = -3329.9609 KinEng = 637.2683 Temp = 293.6680 -PotEng = -3967.2293 E_bond = 1.4967 E_angle = 3.4782 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.7843 -E_coul = 14752.1647 E_long = -19428.1531 Press = -768.3641 -Volume = 10940.3950 -SHAKE stats (type/ave/delta) on step 189000 - 3 1.00005 4.92592e-06 - 4 109.47 0.000540343 ----------------- Step 189000 ----- CPU = 509.8728 (sec) ---------------- -TotEng = -3398.6350 KinEng = 650.3591 Temp = 299.7005 -PotEng = -4048.9941 E_bond = 1.0676 E_angle = 3.1053 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.9586 -E_coul = 14631.6659 E_long = -19427.7915 Press = -359.2644 -Volume = 10835.7133 -SHAKE stats (type/ave/delta) on step 190000 - 3 0.999941 8.63307e-06 - 4 109.47 0.000723237 ----------------- Step 190000 ----- CPU = 512.8169 (sec) ---------------- -TotEng = -3323.7825 KinEng = 663.4108 Temp = 305.7151 -PotEng = -3987.1933 E_bond = 0.7659 E_angle = 3.6121 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.4548 -E_coul = 14705.4457 E_long = -19426.4718 Press = -238.9480 -Volume = 10940.7827 -SHAKE stats (type/ave/delta) on step 191000 - 3 1.0001 6.34281e-06 - 4 109.47 0.0005577 ----------------- Step 191000 ----- CPU = 515.5991 (sec) ---------------- -TotEng = -3292.7114 KinEng = 678.8620 Temp = 312.8354 -PotEng = -3971.5734 E_bond = 0.7536 E_angle = 3.4007 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.8073 -E_coul = 14672.2922 E_long = -19423.8273 Press = 1114.6258 -Volume = 10874.2814 -SHAKE stats (type/ave/delta) on step 192000 - 3 1.00003 9.00344e-06 - 4 109.47 0.000940941 ----------------- Step 192000 ----- CPU = 518.3152 (sec) ---------------- -TotEng = -3359.5226 KinEng = 639.9688 Temp = 294.9125 -PotEng = -3999.4914 E_bond = 0.8429 E_angle = 1.4763 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.4395 -E_coul = 14693.7052 E_long = -19426.9554 Press = 0.4193 -Volume = 10792.0098 -SHAKE stats (type/ave/delta) on step 193000 - 3 1.00003 5.84508e-06 - 4 109.47 0.000487443 ----------------- Step 193000 ----- CPU = 521.0519 (sec) ---------------- -TotEng = -3335.6671 KinEng = 655.4853 Temp = 302.0628 -PotEng = -3991.1524 E_bond = 1.6197 E_angle = 3.1920 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.0264 -E_coul = 14718.5664 E_long = -19424.5569 Press = -323.3913 -Volume = 10622.8631 -SHAKE stats (type/ave/delta) on step 194000 - 3 0.999898 6.38948e-06 - 4 109.47 0.000460639 ----------------- Step 194000 ----- CPU = 523.9655 (sec) ---------------- -TotEng = -3467.5316 KinEng = 557.2290 Temp = 256.7840 -PotEng = -4024.7605 E_bond = 0.8470 E_angle = 2.0453 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.9009 -E_coul = 14651.3202 E_long = -19426.8740 Press = -278.8491 -Volume = 10844.3333 -SHAKE stats (type/ave/delta) on step 195000 - 3 1.00001 5.14763e-06 - 4 109.47 0.000432533 ----------------- Step 195000 ----- CPU = 526.6089 (sec) ---------------- -TotEng = -3349.7858 KinEng = 636.5689 Temp = 293.3457 -PotEng = -3986.3547 E_bond = 1.2910 E_angle = 4.0809 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.2242 -E_coul = 14696.7134 E_long = -19427.6641 Press = 132.4606 -Volume = 10893.4614 -SHAKE stats (type/ave/delta) on step 196000 - 3 0.999987 9.26386e-06 - 4 109.47 0.000718391 ----------------- Step 196000 ----- CPU = 529.2163 (sec) ---------------- -TotEng = -3352.7923 KinEng = 632.6947 Temp = 291.5604 -PotEng = -3985.4870 E_bond = 0.5873 E_angle = 2.5906 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.6760 -E_coul = 14685.9011 E_long = -19427.2419 Press = 21.1804 -Volume = 10946.9854 -SHAKE stats (type/ave/delta) on step 197000 - 3 0.99992 5.6474e-06 - 4 109.47 0.000400746 ----------------- Step 197000 ----- CPU = 531.9337 (sec) ---------------- -TotEng = -3356.0615 KinEng = 654.6109 Temp = 301.6599 -PotEng = -4010.6724 E_bond = 0.6776 E_angle = 1.8038 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.0352 -E_coul = 14649.5723 E_long = -19425.7613 Press = 26.9283 -Volume = 11004.7911 -SHAKE stats (type/ave/delta) on step 198000 - 3 1.00002 8.12787e-06 - 4 109.47 0.000744766 ----------------- Step 198000 ----- CPU = 534.8083 (sec) ---------------- -TotEng = -3397.4897 KinEng = 615.2893 Temp = 283.5396 -PotEng = -4012.7790 E_bond = 2.0124 E_angle = 1.9538 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 656.9756 -E_coul = 14752.8215 E_long = -19426.5423 Press = -1977.0952 -Volume = 11078.4787 -SHAKE stats (type/ave/delta) on step 199000 - 3 0.999807 3.98721e-06 - 4 109.47 0.000373936 ----------------- Step 199000 ----- CPU = 537.7964 (sec) ---------------- -TotEng = -3338.5502 KinEng = 659.1323 Temp = 303.7435 -PotEng = -3997.6826 E_bond = 0.9539 E_angle = 1.9277 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.5096 -E_coul = 14690.5325 E_long = -19425.6062 Press = -301.3000 -Volume = 10886.7714 -SHAKE stats (type/ave/delta) on step 200000 - 3 0.999994 9.54421e-06 - 4 109.47 0.000541993 ----------------- Step 200000 ----- CPU = 540.4938 (sec) ---------------- -TotEng = -3366.0956 KinEng = 646.8846 Temp = 298.0994 -PotEng = -4012.9802 E_bond = 1.8631 E_angle = 2.5485 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.4461 -E_coul = 14640.0005 E_long = -19424.8384 Press = -3.7527 -Volume = 10904.1071 -SHAKE stats (type/ave/delta) on step 201000 - 3 0.999951 1.33726e-05 - 4 109.47 0.000999427 ----------------- Step 201000 ----- CPU = 543.1468 (sec) ---------------- -TotEng = -3368.9233 KinEng = 661.5114 Temp = 304.8398 -PotEng = -4030.4347 E_bond = 0.7795 E_angle = 3.3963 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.2235 -E_coul = 14628.6809 E_long = -19427.5149 Press = 608.9258 -Volume = 10714.4376 -SHAKE stats (type/ave/delta) on step 202000 - 3 1.00003 4.49564e-06 - 4 109.47 0.000389906 ----------------- Step 202000 ----- CPU = 545.8564 (sec) ---------------- -TotEng = -3443.4993 KinEng = 650.1136 Temp = 299.5874 -PotEng = -4093.6129 E_bond = 0.9766 E_angle = 5.1590 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.4639 -E_coul = 14586.7047 E_long = -19427.9171 Press = -343.3081 -Volume = 10622.8927 -SHAKE stats (type/ave/delta) on step 203000 - 3 0.999959 7.86816e-06 - 4 109.47 0.00059428 ----------------- Step 203000 ----- CPU = 548.6608 (sec) ---------------- -TotEng = -3409.4996 KinEng = 630.7867 Temp = 290.6811 -PotEng = -4040.2862 E_bond = 1.5974 E_angle = 2.7746 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.5248 -E_coul = 14646.1462 E_long = -19428.3292 Press = -493.8111 -Volume = 10835.2578 -SHAKE stats (type/ave/delta) on step 204000 - 3 0.999925 7.38437e-06 - 4 109.47 0.00073607 ----------------- Step 204000 ----- CPU = 551.2892 (sec) ---------------- -TotEng = -3424.1147 KinEng = 615.4201 Temp = 283.5999 -PotEng = -4039.5349 E_bond = 1.3004 E_angle = 4.5981 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.2089 -E_coul = 14659.7998 E_long = -19428.4421 Press = -876.0502 -Volume = 10725.0829 -SHAKE stats (type/ave/delta) on step 205000 - 3 0.999992 7.097e-06 - 4 109.47 0.00084949 ----------------- Step 205000 ----- CPU = 553.9771 (sec) ---------------- -TotEng = -3394.2938 KinEng = 662.0040 Temp = 305.0668 -PotEng = -4056.2978 E_bond = 1.8025 E_angle = 1.3935 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.1839 -E_coul = 14637.6110 E_long = -19428.2887 Press = -585.7493 -Volume = 10630.9755 -SHAKE stats (type/ave/delta) on step 206000 - 3 1.00003 6.01205e-06 - 4 109.47 0.000548425 ----------------- Step 206000 ----- CPU = 556.6323 (sec) ---------------- -TotEng = -3349.5518 KinEng = 646.4560 Temp = 297.9019 -PotEng = -3996.0078 E_bond = 1.8935 E_angle = 3.5169 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.2516 -E_coul = 14698.9180 E_long = -19427.5878 Press = -372.1601 -Volume = 10926.7190 -SHAKE stats (type/ave/delta) on step 207000 - 3 0.999847 1.33402e-05 - 4 109.47 0.000851291 ----------------- Step 207000 ----- CPU = 559.3707 (sec) ---------------- -TotEng = -3361.2665 KinEng = 636.1808 Temp = 293.1669 -PotEng = -3997.4472 E_bond = 1.5496 E_angle = 2.6414 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.0005 -E_coul = 14743.6321 E_long = -19427.2709 Press = -1096.3571 -Volume = 10993.7358 -SHAKE stats (type/ave/delta) on step 208000 - 3 1.00007 1.44102e-05 - 4 109.47 0.000867543 ----------------- Step 208000 ----- CPU = 562.2061 (sec) ---------------- -TotEng = -3367.0955 KinEng = 656.6634 Temp = 302.6057 -PotEng = -4023.7588 E_bond = 3.6895 E_angle = 1.3685 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.1320 -E_coul = 14625.8529 E_long = -19426.8018 Press = -159.2503 -Volume = 10922.3491 -SHAKE stats (type/ave/delta) on step 209000 - 3 0.999943 1.33272e-05 - 4 109.47 0.00109738 ----------------- Step 209000 ----- CPU = 564.9277 (sec) ---------------- -TotEng = -3414.4782 KinEng = 629.2757 Temp = 289.9848 -PotEng = -4043.7539 E_bond = 1.3374 E_angle = 1.2171 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 811.2434 -E_coul = 14569.3449 E_long = -19426.8966 Press = 785.7417 -Volume = 10866.9167 -SHAKE stats (type/ave/delta) on step 210000 - 3 1.00003 3.63631e-06 - 4 109.47 0.0003615 ----------------- Step 210000 ----- CPU = 567.7708 (sec) ---------------- -TotEng = -3381.2057 KinEng = 614.3647 Temp = 283.1135 -PotEng = -3995.5704 E_bond = 2.8346 E_angle = 2.3873 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.3269 -E_coul = 14650.0700 E_long = -19427.1892 Press = 1030.6124 -Volume = 10769.1034 -SHAKE stats (type/ave/delta) on step 211000 - 3 1.00001 7.43308e-06 - 4 109.47 0.000676594 ----------------- Step 211000 ----- CPU = 570.5327 (sec) ---------------- -TotEng = -3331.9003 KinEng = 650.1623 Temp = 299.6099 -PotEng = -3982.0626 E_bond = 0.3667 E_angle = 2.5070 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.8321 -E_coul = 14684.3200 E_long = -19426.0884 Press = 770.3359 -Volume = 10820.9270 -SHAKE stats (type/ave/delta) on step 212000 - 3 1.00003 1.06166e-05 - 4 109.47 0.000991599 ----------------- Step 212000 ----- CPU = 573.2611 (sec) ---------------- -TotEng = -3393.0383 KinEng = 645.1249 Temp = 297.2885 -PotEng = -4038.1632 E_bond = 1.4358 E_angle = 1.7602 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.6881 -E_coul = 14666.0179 E_long = -19427.0653 Press = -1017.9279 -Volume = 10854.2166 -SHAKE stats (type/ave/delta) on step 213000 - 3 1.00001 6.21906e-06 - 4 109.47 0.000533774 ----------------- Step 213000 ----- CPU = 575.9615 (sec) ---------------- -TotEng = -3369.7226 KinEng = 630.0069 Temp = 290.3218 -PotEng = -3999.7296 E_bond = 0.7624 E_angle = 2.5867 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.8231 -E_coul = 14667.9781 E_long = -19424.8799 Press = -252.2961 -Volume = 11070.9256 -SHAKE stats (type/ave/delta) on step 214000 - 3 0.999993 1.1772e-05 - 4 109.47 0.00163512 ----------------- Step 214000 ----- CPU = 578.8660 (sec) ---------------- -TotEng = -3351.2657 KinEng = 642.4596 Temp = 296.0603 -PotEng = -3993.7253 E_bond = 1.1600 E_angle = 1.8512 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.3094 -E_coul = 14699.2967 E_long = -19426.3426 Press = -215.5376 -Volume = 10897.4310 -SHAKE stats (type/ave/delta) on step 215000 - 3 0.999996 8.36558e-06 - 4 109.47 0.000765539 ----------------- Step 215000 ----- CPU = 581.6032 (sec) ---------------- -TotEng = -3354.8849 KinEng = 662.2467 Temp = 305.1786 -PotEng = -4017.1316 E_bond = 1.1817 E_angle = 3.8131 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.9415 -E_coul = 14651.9236 E_long = -19425.9915 Press = -301.6290 -Volume = 10880.4223 -SHAKE stats (type/ave/delta) on step 216000 - 3 1.00003 5.31198e-06 - 4 109.47 0.000496187 ----------------- Step 216000 ----- CPU = 584.3436 (sec) ---------------- -TotEng = -3373.7266 KinEng = 644.0618 Temp = 296.7986 -PotEng = -4017.7884 E_bond = 1.5112 E_angle = 3.1627 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.5634 -E_coul = 14644.2855 E_long = -19424.3112 Press = 209.4297 -Volume = 10816.0032 -SHAKE stats (type/ave/delta) on step 217000 - 3 0.99984 9.87504e-06 - 4 109.47 0.00102651 ----------------- Step 217000 ----- CPU = 587.1232 (sec) ---------------- -TotEng = -3324.8052 KinEng = 654.8627 Temp = 301.7759 -PotEng = -3979.6679 E_bond = 1.1373 E_angle = 4.6067 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 842.9644 -E_coul = 14598.0826 E_long = -19426.4588 Press = 2703.2937 -Volume = 10702.6896 -SHAKE stats (type/ave/delta) on step 218000 - 3 1.00003 4.74129e-06 - 4 109.47 0.00046599 ----------------- Step 218000 ----- CPU = 589.7623 (sec) ---------------- -TotEng = -3371.4223 KinEng = 632.0872 Temp = 291.2804 -PotEng = -4003.5096 E_bond = 1.0623 E_angle = 5.0474 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.7796 -E_coul = 14652.2220 E_long = -19427.6209 Press = 204.8265 -Volume = 10931.8933 -SHAKE stats (type/ave/delta) on step 219000 - 3 0.999906 9.03016e-06 - 4 109.47 0.000667815 ----------------- Step 219000 ----- CPU = 592.4239 (sec) ---------------- -TotEng = -3403.7951 KinEng = 648.4606 Temp = 298.8257 -PotEng = -4052.2557 E_bond = 0.8577 E_angle = 2.7519 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.2052 -E_coul = 14590.2482 E_long = -19428.3187 Press = 310.2460 -Volume = 10772.9259 -SHAKE stats (type/ave/delta) on step 220000 - 3 1.00006 7.30376e-06 - 4 109.47 0.000624338 ----------------- Step 220000 ----- CPU = 595.0613 (sec) ---------------- -TotEng = -3370.2480 KinEng = 666.2517 Temp = 307.0242 -PotEng = -4036.4997 E_bond = 0.9092 E_angle = 1.0214 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.6693 -E_coul = 14609.1174 E_long = -19426.2168 Press = 405.9016 -Volume = 10894.9742 -SHAKE stats (type/ave/delta) on step 221000 - 3 1.00005 9.51638e-06 - 4 109.47 0.000847344 ----------------- Step 221000 ----- CPU = 597.7877 (sec) ---------------- -TotEng = -3403.7562 KinEng = 671.8876 Temp = 309.6214 -PotEng = -4075.6437 E_bond = 1.5382 E_angle = 2.9751 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 807.6733 -E_coul = 14540.1278 E_long = -19427.9582 Press = 1359.1470 -Volume = 10543.2779 -SHAKE stats (type/ave/delta) on step 222000 - 3 0.999843 4.09408e-06 - 4 109.47 0.000349162 ----------------- Step 222000 ----- CPU = 600.5791 (sec) ---------------- -TotEng = -3383.6610 KinEng = 667.5651 Temp = 307.6295 -PotEng = -4051.2261 E_bond = 1.8869 E_angle = 4.6045 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.9124 -E_coul = 14583.2971 E_long = -19426.9271 Press = 397.3073 -Volume = 10764.3240 -SHAKE stats (type/ave/delta) on step 223000 - 3 1.00001 3.93261e-06 - 4 109.47 0.000375061 ----------------- Step 223000 ----- CPU = 603.3962 (sec) ---------------- -TotEng = -3347.3246 KinEng = 680.2718 Temp = 313.4850 -PotEng = -4027.5964 E_bond = 0.6419 E_angle = 2.1467 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.9273 -E_coul = 14636.8875 E_long = -19428.1997 Press = -13.6632 -Volume = 11019.0705 -SHAKE stats (type/ave/delta) on step 224000 - 3 1.00001 4.66176e-06 - 4 109.47 0.000407234 ----------------- Step 224000 ----- CPU = 606.0671 (sec) ---------------- -TotEng = -3402.3329 KinEng = 680.7074 Temp = 313.6857 -PotEng = -4083.0403 E_bond = 0.5295 E_angle = 4.2806 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.7047 -E_coul = 14572.1115 E_long = -19427.6667 Press = 13.4014 -Volume = 10789.6953 -SHAKE stats (type/ave/delta) on step 225000 - 3 1.00006 1.04466e-05 - 4 109.47 0.000837108 ----------------- Step 225000 ----- CPU = 609.0698 (sec) ---------------- -TotEng = -3391.5562 KinEng = 646.7169 Temp = 298.0221 -PotEng = -4038.2730 E_bond = 1.7158 E_angle = 3.0845 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.9637 -E_coul = 14643.0947 E_long = -19427.1318 Press = -225.7480 -Volume = 10782.3404 -SHAKE stats (type/ave/delta) on step 226000 - 3 0.999952 4.17415e-06 - 4 109.47 0.000382345 ----------------- Step 226000 ----- CPU = 611.9278 (sec) ---------------- -TotEng = -3395.8147 KinEng = 643.0231 Temp = 296.3199 -PotEng = -4038.8377 E_bond = 0.7043 E_angle = 3.5536 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.6632 -E_coul = 14615.8773 E_long = -19426.6361 Press = 24.6034 -Volume = 10809.6725 -SHAKE stats (type/ave/delta) on step 227000 - 3 1.00011 8.77477e-06 - 4 109.47 0.000753023 ----------------- Step 227000 ----- CPU = 614.7285 (sec) ---------------- -TotEng = -3395.8953 KinEng = 638.9537 Temp = 294.4447 -PotEng = -4034.8489 E_bond = 1.4084 E_angle = 3.6635 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.6324 -E_coul = 14602.5304 E_long = -19427.0837 Press = 930.0247 -Volume = 10681.7710 -SHAKE stats (type/ave/delta) on step 228000 - 3 0.999905 8.90411e-06 - 4 109.47 0.000774787 ----------------- Step 228000 ----- CPU = 617.5936 (sec) ---------------- -TotEng = -3333.5844 KinEng = 665.8668 Temp = 306.8468 -PotEng = -3999.4511 E_bond = 1.3408 E_angle = 3.1416 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 831.3227 -E_coul = 14587.5021 E_long = -19422.7582 Press = 1335.2548 -Volume = 11085.4103 -SHAKE stats (type/ave/delta) on step 229000 - 3 0.999967 1.26747e-05 - 4 109.47 0.0011803 ----------------- Step 229000 ----- CPU = 620.3074 (sec) ---------------- -TotEng = -3362.2025 KinEng = 684.3018 Temp = 315.3421 -PotEng = -4046.5043 E_bond = 1.1332 E_angle = 2.8806 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.6030 -E_coul = 14615.6712 E_long = -19425.7923 Press = -114.0868 -Volume = 10991.6672 -SHAKE stats (type/ave/delta) on step 230000 - 3 0.999961 3.99352e-06 - 4 109.47 0.000412484 ----------------- Step 230000 ----- CPU = 623.5998 (sec) ---------------- -TotEng = -3359.2356 KinEng = 656.3024 Temp = 302.4394 -PotEng = -4015.5381 E_bond = 1.3308 E_angle = 2.7992 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.9369 -E_coul = 14700.2687 E_long = -19424.8736 Press = -686.9493 -Volume = 10771.6596 -SHAKE stats (type/ave/delta) on step 231000 - 3 0.999962 4.2784e-06 - 4 109.47 0.000369278 ----------------- Step 231000 ----- CPU = 626.2872 (sec) ---------------- -TotEng = -3385.9546 KinEng = 627.6425 Temp = 289.2322 -PotEng = -4013.5971 E_bond = 0.6478 E_angle = 3.2915 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.7114 -E_coul = 14621.2724 E_long = -19426.5202 Press = 565.7923 -Volume = 10947.6338 -SHAKE stats (type/ave/delta) on step 232000 - 3 1.00012 4.73727e-06 - 4 109.47 0.000416266 ----------------- Step 232000 ----- CPU = 629.0519 (sec) ---------------- -TotEng = -3377.8932 KinEng = 625.1439 Temp = 288.0808 -PotEng = -4003.0371 E_bond = 0.6192 E_angle = 1.0236 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.6117 -E_coul = 14650.5997 E_long = -19424.8912 Press = -11.9129 -Volume = 11070.7524 -SHAKE stats (type/ave/delta) on step 233000 - 3 0.999967 4.87484e-06 - 4 109.47 0.00038997 ----------------- Step 233000 ----- CPU = 631.7849 (sec) ---------------- -TotEng = -3425.0898 KinEng = 639.8838 Temp = 294.8733 -PotEng = -4064.9736 E_bond = 0.9353 E_angle = 3.3411 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.7515 -E_coul = 14587.8775 E_long = -19425.8789 Press = 39.6431 -Volume = 10821.8793 -SHAKE stats (type/ave/delta) on step 234000 - 3 1.00005 5.28686e-06 - 4 109.47 0.000475324 ----------------- Step 234000 ----- CPU = 634.4168 (sec) ---------------- -TotEng = -3373.6855 KinEng = 625.4050 Temp = 288.2011 -PotEng = -3999.0905 E_bond = 1.0899 E_angle = 1.4269 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.2401 -E_coul = 14631.1118 E_long = -19426.9592 Press = 1149.0739 -Volume = 10804.1944 -SHAKE stats (type/ave/delta) on step 235000 - 3 0.999966 7.29888e-06 - 4 109.47 0.000485603 ----------------- Step 235000 ----- CPU = 637.0345 (sec) ---------------- -TotEng = -3325.7973 KinEng = 655.5924 Temp = 302.1122 -PotEng = -3981.3897 E_bond = 2.0498 E_angle = 1.0318 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.5932 -E_coul = 14699.5503 E_long = -19427.6147 Press = -138.3251 -Volume = 11143.9136 -SHAKE stats (type/ave/delta) on step 236000 - 3 0.999979 9.51172e-06 - 4 109.47 0.000723987 ----------------- Step 236000 ----- CPU = 639.6130 (sec) ---------------- -TotEng = -3403.6208 KinEng = 618.5943 Temp = 285.0626 -PotEng = -4022.2151 E_bond = 1.3360 E_angle = 1.1449 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.4653 -E_coul = 14675.6756 E_long = -19427.8369 Press = -1138.0666 -Volume = 11062.9726 -SHAKE stats (type/ave/delta) on step 237000 - 3 1.00007 8.69988e-06 - 4 109.47 0.00088256 ----------------- Step 237000 ----- CPU = 642.2578 (sec) ---------------- -TotEng = -3363.4214 KinEng = 649.3559 Temp = 299.2382 -PotEng = -4012.7772 E_bond = 1.2719 E_angle = 1.4809 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.7095 -E_coul = 14618.1179 E_long = -19428.3575 Press = 996.6203 -Volume = 10809.8878 -SHAKE stats (type/ave/delta) on step 238000 - 3 0.999901 4.70201e-06 - 4 109.47 0.000375765 ----------------- Step 238000 ----- CPU = 645.0910 (sec) ---------------- -TotEng = -3373.9897 KinEng = 648.1494 Temp = 298.6823 -PotEng = -4022.1391 E_bond = 2.4063 E_angle = 2.5824 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.2132 -E_coul = 14615.1225 E_long = -19422.4634 Press = 1120.6730 -Volume = 10547.5020 -SHAKE stats (type/ave/delta) on step 239000 - 3 1.00006 1.11535e-05 - 4 109.47 0.000845303 ----------------- Step 239000 ----- CPU = 647.9419 (sec) ---------------- -TotEng = -3328.8525 KinEng = 686.2229 Temp = 316.2274 -PotEng = -4015.0754 E_bond = 1.7783 E_angle = 4.0686 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.4121 -E_coul = 14628.8669 E_long = -19430.2013 Press = 828.3550 -Volume = 10779.7459 -SHAKE stats (type/ave/delta) on step 240000 - 3 1.00007 3.78116e-06 - 4 109.47 0.000449532 ----------------- Step 240000 ----- CPU = 650.6961 (sec) ---------------- -TotEng = -3371.9297 KinEng = 637.8791 Temp = 293.9495 -PotEng = -4009.8087 E_bond = 1.7077 E_angle = 4.2203 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.0544 -E_coul = 14611.2941 E_long = -19426.0851 Press = 945.1791 -Volume = 10924.2112 -SHAKE stats (type/ave/delta) on step 241000 - 3 1.00006 3.80401e-06 - 4 109.47 0.000352264 ----------------- Step 241000 ----- CPU = 653.5250 (sec) ---------------- -TotEng = -3328.3111 KinEng = 651.4269 Temp = 300.1926 -PotEng = -3979.7379 E_bond = 1.2272 E_angle = 3.1704 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.1255 -E_coul = 14716.9590 E_long = -19427.2201 Press = 31.9938 -Volume = 10694.2113 -SHAKE stats (type/ave/delta) on step 242000 - 3 1.00011 4.65265e-06 - 4 109.47 0.000392112 ----------------- Step 242000 ----- CPU = 656.2000 (sec) ---------------- -TotEng = -3320.3147 KinEng = 693.3734 Temp = 319.5225 -PotEng = -4013.6881 E_bond = 1.4017 E_angle = 2.4364 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.0356 -E_coul = 14631.4246 E_long = -19425.9865 Press = 761.4762 -Volume = 10819.7346 -SHAKE stats (type/ave/delta) on step 243000 - 3 1.00006 5.97252e-06 - 4 109.47 0.000659904 ----------------- Step 243000 ----- CPU = 658.7531 (sec) ---------------- -TotEng = -3354.5677 KinEng = 628.1754 Temp = 289.4778 -PotEng = -3982.7432 E_bond = 0.8621 E_angle = 4.1451 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.3308 -E_coul = 14683.6988 E_long = -19423.7800 Press = -120.1142 -Volume = 11159.4695 -SHAKE stats (type/ave/delta) on step 244000 - 3 0.999987 5.06872e-06 - 4 109.47 0.000415528 ----------------- Step 244000 ----- CPU = 661.3377 (sec) ---------------- -TotEng = -3421.0753 KinEng = 636.5442 Temp = 293.3343 -PotEng = -4057.6196 E_bond = 0.7231 E_angle = 1.9948 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.8503 -E_coul = 14613.7036 E_long = -19426.8914 Press = -344.6954 -Volume = 10828.7424 -SHAKE stats (type/ave/delta) on step 245000 - 3 1.00008 4.05063e-06 - 4 109.47 0.000375159 ----------------- Step 245000 ----- CPU = 664.0445 (sec) ---------------- -TotEng = -3395.7367 KinEng = 649.5213 Temp = 299.3145 -PotEng = -4045.2580 E_bond = 2.3603 E_angle = 1.4005 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.5757 -E_coul = 14636.8214 E_long = -19427.4159 Press = -162.6511 -Volume = 10757.3779 -SHAKE stats (type/ave/delta) on step 246000 - 3 1.00009 6.15693e-06 - 4 109.47 0.000549706 ----------------- Step 246000 ----- CPU = 666.7243 (sec) ---------------- -TotEng = -3411.2907 KinEng = 663.3152 Temp = 305.6710 -PotEng = -4074.6059 E_bond = 0.8129 E_angle = 3.5368 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.8968 -E_coul = 14588.5238 E_long = -19426.3762 Press = -316.7598 -Volume = 10998.9197 -SHAKE stats (type/ave/delta) on step 247000 - 3 0.999969 5.94974e-06 - 4 109.47 0.000521649 ----------------- Step 247000 ----- CPU = 669.5734 (sec) ---------------- -TotEng = -3358.8582 KinEng = 661.3619 Temp = 304.7709 -PotEng = -4020.2201 E_bond = 1.2060 E_angle = 2.8204 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.2376 -E_coul = 14637.8322 E_long = -19429.3162 Press = 655.2203 -Volume = 10742.1480 -SHAKE stats (type/ave/delta) on step 248000 - 3 1.00006 4.90033e-06 - 4 109.47 0.00037534 ----------------- Step 248000 ----- CPU = 672.2386 (sec) ---------------- -TotEng = -3365.9063 KinEng = 645.1859 Temp = 297.3166 -PotEng = -4011.0923 E_bond = 1.6391 E_angle = 1.8713 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 801.3799 -E_coul = 14611.5478 E_long = -19427.5304 Press = 394.0852 -Volume = 11015.1074 -SHAKE stats (type/ave/delta) on step 249000 - 3 0.999946 5.52015e-06 - 4 109.47 0.00043885 ----------------- Step 249000 ----- CPU = 674.9025 (sec) ---------------- -TotEng = -3398.4543 KinEng = 655.0277 Temp = 301.8520 -PotEng = -4053.4821 E_bond = 1.2995 E_angle = 1.9102 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.4433 -E_coul = 14607.2983 E_long = -19424.4334 Press = -170.3263 -Volume = 10943.4885 -SHAKE stats (type/ave/delta) on step 250000 - 3 0.999976 3.59962e-06 - 4 109.47 0.000395457 ----------------- Step 250000 ----- CPU = 677.5469 (sec) ---------------- -TotEng = -3342.1108 KinEng = 665.3492 Temp = 306.6083 -PotEng = -4007.4600 E_bond = 0.9431 E_angle = 4.0694 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.8971 -E_coul = 14672.9141 E_long = -19427.2837 Press = -226.9969 -Volume = 11039.8533 -SHAKE stats (type/ave/delta) on step 251000 - 3 1.0001 4.18849e-06 - 4 109.47 0.000443205 ----------------- Step 251000 ----- CPU = 680.2892 (sec) ---------------- -TotEng = -3460.7478 KinEng = 640.9960 Temp = 295.3858 -PotEng = -4101.7438 E_bond = 2.1353 E_angle = 2.2473 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 804.0647 -E_coul = 14516.6231 E_long = -19426.8142 Press = 40.6854 -Volume = 10911.5297 -SHAKE stats (type/ave/delta) on step 252000 - 3 0.999947 4.85649e-06 - 4 109.47 0.000436665 ----------------- Step 252000 ----- CPU = 682.9305 (sec) ---------------- -TotEng = -3363.1812 KinEng = 651.3235 Temp = 300.1450 -PotEng = -4014.5047 E_bond = 2.8936 E_angle = 2.7217 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 834.0030 -E_coul = 14573.3835 E_long = -19427.5065 Press = 1412.7064 -Volume = 10845.5789 -SHAKE stats (type/ave/delta) on step 253000 - 3 1.0002 1.25736e-05 - 4 109.47 0.00119587 ----------------- Step 253000 ----- CPU = 685.6908 (sec) ---------------- -TotEng = -3345.2620 KinEng = 674.2705 Temp = 310.7195 -PotEng = -4019.5325 E_bond = 1.6787 E_angle = 2.6272 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.6505 -E_coul = 14680.6193 E_long = -19425.1082 Press = -269.2601 -Volume = 10904.7779 -SHAKE stats (type/ave/delta) on step 254000 - 3 0.999831 8.47859e-06 - 4 109.47 0.000620039 ----------------- Step 254000 ----- CPU = 688.5162 (sec) ---------------- -TotEng = -3378.1688 KinEng = 651.4683 Temp = 300.2117 -PotEng = -4029.6371 E_bond = 2.4221 E_angle = 1.8244 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.6112 -E_coul = 14629.5659 E_long = -19425.0607 Press = 599.0217 -Volume = 10661.5921 -SHAKE stats (type/ave/delta) on step 255000 - 3 0.999938 5.04734e-06 - 4 109.47 0.000418806 ----------------- Step 255000 ----- CPU = 691.3363 (sec) ---------------- -TotEng = -3374.5179 KinEng = 660.1735 Temp = 304.2233 -PotEng = -4034.6915 E_bond = 0.8005 E_angle = 2.2657 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.3948 -E_coul = 14596.9260 E_long = -19425.0785 Press = 393.8046 -Volume = 10889.4972 -SHAKE stats (type/ave/delta) on step 256000 - 3 0.999905 4.88539e-06 - 4 109.47 0.000449192 ----------------- Step 256000 ----- CPU = 694.0817 (sec) ---------------- -TotEng = -3427.9927 KinEng = 616.8456 Temp = 284.2568 -PotEng = -4044.8383 E_bond = 1.4329 E_angle = 0.7143 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 827.0251 -E_coul = 14550.6650 E_long = -19424.6756 Press = 1240.8022 -Volume = 10875.3863 -SHAKE stats (type/ave/delta) on step 257000 - 3 0.999975 7.03312e-06 - 4 109.47 0.000748606 ----------------- Step 257000 ----- CPU = 696.8254 (sec) ---------------- -TotEng = -3299.5998 KinEng = 694.6720 Temp = 320.1210 -PotEng = -3994.2718 E_bond = 0.6219 E_angle = 3.0749 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.0705 -E_coul = 14727.2650 E_long = -19425.3041 Press = -764.6098 -Volume = 10998.0019 -SHAKE stats (type/ave/delta) on step 258000 - 3 1.00003 7.77659e-06 - 4 109.47 0.000679445 ----------------- Step 258000 ----- CPU = 699.7353 (sec) ---------------- -TotEng = -3404.5387 KinEng = 606.1751 Temp = 279.3396 -PotEng = -4010.7139 E_bond = 2.9526 E_angle = 1.8085 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.5148 -E_coul = 14670.8810 E_long = -19425.8707 Press = -489.7643 -Volume = 10948.1788 -SHAKE stats (type/ave/delta) on step 259000 - 3 0.999911 1.25722e-05 - 4 109.47 0.00102967 ----------------- Step 259000 ----- CPU = 702.5548 (sec) ---------------- -TotEng = -3324.8596 KinEng = 666.1127 Temp = 306.9602 -PotEng = -3990.9724 E_bond = 1.8920 E_angle = 3.4264 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.3015 -E_coul = 14719.5922 E_long = -19426.1845 Press = -925.8047 -Volume = 10925.7989 -SHAKE stats (type/ave/delta) on step 260000 - 3 1 5.98413e-06 - 4 109.47 0.00055829 ----------------- Step 260000 ----- CPU = 705.2875 (sec) ---------------- -TotEng = -3389.6791 KinEng = 643.5096 Temp = 296.5441 -PotEng = -4033.1887 E_bond = 0.9149 E_angle = 1.9496 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.9254 -E_coul = 14605.1129 E_long = -19427.0916 Press = 733.3713 -Volume = 10770.6757 -SHAKE stats (type/ave/delta) on step 261000 - 3 1.0001 5.49943e-06 - 4 109.47 0.000445782 ----------------- Step 261000 ----- CPU = 708.1185 (sec) ---------------- -TotEng = -3389.2566 KinEng = 651.7785 Temp = 300.3546 -PotEng = -4041.0351 E_bond = 1.7304 E_angle = 3.3092 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.6159 -E_coul = 14628.5103 E_long = -19428.2009 Press = 86.3014 -Volume = 10821.3257 -SHAKE stats (type/ave/delta) on step 262000 - 3 0.99993 1.02251e-05 - 4 109.47 0.000932592 ----------------- Step 262000 ----- CPU = 710.9500 (sec) ---------------- -TotEng = -3374.1188 KinEng = 656.0719 Temp = 302.3331 -PotEng = -4030.1907 E_bond = 1.1620 E_angle = 1.3736 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.1455 -E_coul = 14662.5482 E_long = -19426.4200 Press = -658.8644 -Volume = 10984.1713 -SHAKE stats (type/ave/delta) on step 263000 - 3 0.999997 1.21787e-05 - 4 109.47 0.000975534 ----------------- Step 263000 ----- CPU = 713.6950 (sec) ---------------- -TotEng = -3428.4521 KinEng = 657.9256 Temp = 303.1874 -PotEng = -4086.3777 E_bond = 1.8665 E_angle = 1.7333 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.6518 -E_coul = 14545.8317 E_long = -19425.4611 Press = -75.4017 -Volume = 10946.4545 -SHAKE stats (type/ave/delta) on step 264000 - 3 1.00014 4.16236e-06 - 4 109.47 0.000372557 ----------------- Step 264000 ----- CPU = 716.3748 (sec) ---------------- -TotEng = -3420.7283 KinEng = 634.5875 Temp = 292.4327 -PotEng = -4055.3158 E_bond = 1.3272 E_angle = 3.7232 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.0542 -E_coul = 14571.7225 E_long = -19425.1429 Press = 267.6503 -Volume = 11050.0078 -SHAKE stats (type/ave/delta) on step 265000 - 3 1.00004 5.05242e-06 - 4 109.47 0.000512196 ----------------- Step 265000 ----- CPU = 719.1133 (sec) ---------------- -TotEng = -3376.9229 KinEng = 627.0767 Temp = 288.9715 -PotEng = -4003.9997 E_bond = 2.0196 E_angle = 2.5685 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.0705 -E_coul = 14680.0281 E_long = -19425.6863 Press = -538.8221 -Volume = 11218.9130 -SHAKE stats (type/ave/delta) on step 266000 - 3 1.00002 4.47498e-06 - 4 109.47 0.000376162 ----------------- Step 266000 ----- CPU = 721.7660 (sec) ---------------- -TotEng = -3376.1055 KinEng = 632.2609 Temp = 291.3605 -PotEng = -4008.3663 E_bond = 1.7336 E_angle = 3.3231 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.3375 -E_coul = 14711.5943 E_long = -19424.3548 Press = -1498.2544 -Volume = 11067.1437 -SHAKE stats (type/ave/delta) on step 267000 - 3 0.999815 4.88734e-06 - 4 109.47 0.000361882 ----------------- Step 267000 ----- CPU = 724.3619 (sec) ---------------- -TotEng = -3401.6379 KinEng = 630.5727 Temp = 290.5825 -PotEng = -4032.2106 E_bond = 1.7583 E_angle = 4.6550 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.7451 -E_coul = 14630.9260 E_long = -19423.2950 Press = -229.8354 -Volume = 10771.6678 -SHAKE stats (type/ave/delta) on step 268000 - 3 0.999952 9.40342e-06 - 4 109.47 0.000746196 ----------------- Step 268000 ----- CPU = 727.0971 (sec) ---------------- -TotEng = -3333.1887 KinEng = 674.8172 Temp = 310.9714 -PotEng = -4008.0059 E_bond = 2.4188 E_angle = 1.2742 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.9726 -E_coul = 14655.8714 E_long = -19425.5429 Press = 517.6668 -Volume = 10773.3567 -SHAKE stats (type/ave/delta) on step 269000 - 3 1.00013 9.26782e-06 - 4 109.47 0.00112665 ----------------- Step 269000 ----- CPU = 729.8665 (sec) ---------------- -TotEng = -3373.8236 KinEng = 632.7799 Temp = 291.5997 -PotEng = -4006.6036 E_bond = 3.2712 E_angle = 1.8989 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.9571 -E_coul = 14643.8991 E_long = -19426.6298 Press = 987.6838 -Volume = 10708.8494 -SHAKE stats (type/ave/delta) on step 270000 - 3 1.00002 4.29114e-06 - 4 109.47 0.00039584 ----------------- Step 270000 ----- CPU = 732.5599 (sec) ---------------- -TotEng = -3390.5322 KinEng = 656.4143 Temp = 302.4909 -PotEng = -4046.9465 E_bond = 2.6789 E_angle = 2.1392 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.1992 -E_coul = 14633.1992 E_long = -19426.1629 Press = -561.4042 -Volume = 10814.5671 -SHAKE stats (type/ave/delta) on step 271000 - 3 0.999911 6.34894e-06 - 4 109.47 0.000478474 ----------------- Step 271000 ----- CPU = 735.4649 (sec) ---------------- -TotEng = -3382.3878 KinEng = 635.5273 Temp = 292.8657 -PotEng = -4017.9151 E_bond = 0.5390 E_angle = 3.9140 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.6601 -E_coul = 14609.9325 E_long = -19424.9607 Press = 712.6549 -Volume = 10853.7204 -SHAKE stats (type/ave/delta) on step 272000 - 3 0.999943 3.84874e-06 - 4 109.47 0.000411262 ----------------- Step 272000 ----- CPU = 738.3240 (sec) ---------------- -TotEng = -3349.2360 KinEng = 651.8996 Temp = 300.4104 -PotEng = -4001.1355 E_bond = 4.0977 E_angle = 2.8198 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.9279 -E_coul = 14701.0392 E_long = -19426.0201 Press = -590.1256 -Volume = 10977.6311 -SHAKE stats (type/ave/delta) on step 273000 - 3 1.00004 9.03381e-06 - 4 109.47 0.00129628 ----------------- Step 273000 ----- CPU = 741.0887 (sec) ---------------- -TotEng = -3402.4639 KinEng = 673.4133 Temp = 310.3244 -PotEng = -4075.8771 E_bond = 2.3537 E_angle = 2.9468 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 800.2102 -E_coul = 14547.5463 E_long = -19428.9342 Press = 212.8822 -Volume = 11072.6722 -SHAKE stats (type/ave/delta) on step 274000 - 3 0.999955 4.38626e-06 - 4 109.47 0.000378948 ----------------- Step 274000 ----- CPU = 743.8283 (sec) ---------------- -TotEng = -3316.0535 KinEng = 677.1900 Temp = 312.0648 -PotEng = -3993.2435 E_bond = 2.8964 E_angle = 2.0650 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.0754 -E_coul = 14717.8245 E_long = -19425.1047 Press = -509.3774 -Volume = 10714.4460 -SHAKE stats (type/ave/delta) on step 275000 - 3 1.00005 4.24306e-06 - 4 109.47 0.0003652 ----------------- Step 275000 ----- CPU = 746.6702 (sec) ---------------- -TotEng = -3296.6732 KinEng = 647.5077 Temp = 298.3866 -PotEng = -3944.1809 E_bond = 0.8115 E_angle = 3.9369 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.0796 -E_coul = 14743.4935 E_long = -19424.5025 Press = 236.9357 -Volume = 10918.7972 -SHAKE stats (type/ave/delta) on step 276000 - 3 1.00006 6.79672e-06 - 4 109.47 0.000447928 ----------------- Step 276000 ----- CPU = 749.7018 (sec) ---------------- -TotEng = -3385.3037 KinEng = 644.8649 Temp = 297.1687 -PotEng = -4030.1686 E_bond = 1.3398 E_angle = 4.5668 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.9360 -E_coul = 14694.7656 E_long = -19426.7768 Press = -1338.6004 -Volume = 10767.6364 -SHAKE stats (type/ave/delta) on step 277000 - 3 0.999882 6.00621e-06 - 4 109.47 0.000545727 ----------------- Step 277000 ----- CPU = 752.6514 (sec) ---------------- -TotEng = -3354.2444 KinEng = 666.0590 Temp = 306.9354 -PotEng = -4020.3034 E_bond = 1.9056 E_angle = 2.6593 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.7724 -E_coul = 14650.2896 E_long = -19424.9302 Press = 160.7210 -Volume = 10680.5591 -SHAKE stats (type/ave/delta) on step 278000 - 3 1.00001 7.98075e-06 - 4 109.47 0.00103896 ----------------- Step 278000 ----- CPU = 755.6263 (sec) ---------------- -TotEng = -3374.9352 KinEng = 636.3267 Temp = 293.2341 -PotEng = -4011.2619 E_bond = 1.7721 E_angle = 3.3165 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.1076 -E_coul = 14639.1482 E_long = -19426.6063 Press = -28.8040 -Volume = 11046.3781 -SHAKE stats (type/ave/delta) on step 279000 - 3 1.00001 8.14155e-06 - 4 109.47 0.000627361 ----------------- Step 279000 ----- CPU = 758.4874 (sec) ---------------- -TotEng = -3400.3410 KinEng = 625.3267 Temp = 288.1650 -PotEng = -4025.6677 E_bond = 2.4030 E_angle = 3.0064 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.2465 -E_coul = 14646.5741 E_long = -19426.8976 Press = -165.6308 -Volume = 10847.9885 -SHAKE stats (type/ave/delta) on step 280000 - 3 1.00023 1.90045e-05 - 4 109.47 0.00133077 ----------------- Step 280000 ----- CPU = 761.3112 (sec) ---------------- -TotEng = -3391.1067 KinEng = 645.1586 Temp = 297.3041 -PotEng = -4036.2653 E_bond = 2.6625 E_angle = 3.7533 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.0252 -E_coul = 14654.9106 E_long = -19427.6170 Press = -494.2969 -Volume = 10684.4941 -SHAKE stats (type/ave/delta) on step 281000 - 3 0.999916 6.89306e-06 - 4 109.47 0.000770009 ----------------- Step 281000 ----- CPU = 764.0512 (sec) ---------------- -TotEng = -3416.4819 KinEng = 628.0094 Temp = 289.4013 -PotEng = -4044.4914 E_bond = 1.0597 E_angle = 1.5303 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.9005 -E_coul = 14596.2674 E_long = -19428.2492 Press = 662.7886 -Volume = 10592.6071 -SHAKE stats (type/ave/delta) on step 282000 - 3 1.00011 1.02433e-05 - 4 109.47 0.00108361 ----------------- Step 282000 ----- CPU = 766.7786 (sec) ---------------- -TotEng = -3390.2777 KinEng = 672.3846 Temp = 309.8504 -PotEng = -4062.6622 E_bond = 1.6047 E_angle = 2.8511 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.7139 -E_coul = 14564.4190 E_long = -19427.2509 Press = 1136.2246 -Volume = 10710.9126 -SHAKE stats (type/ave/delta) on step 283000 - 3 1.00001 5.53062e-06 - 4 109.47 0.00055082 ----------------- Step 283000 ----- CPU = 769.6879 (sec) ---------------- -TotEng = -3390.6752 KinEng = 660.1611 Temp = 304.2176 -PotEng = -4050.8363 E_bond = 1.3806 E_angle = 2.6351 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.0371 -E_coul = 14669.5762 E_long = -19427.4654 Press = -845.4179 -Volume = 10757.7829 -SHAKE stats (type/ave/delta) on step 284000 - 3 1.0001 5.62346e-06 - 4 109.47 0.000573374 ----------------- Step 284000 ----- CPU = 772.4917 (sec) ---------------- -TotEng = -3368.9818 KinEng = 651.3934 Temp = 300.1772 -PotEng = -4020.3752 E_bond = 1.2659 E_angle = 4.4007 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.4199 -E_coul = 14631.3768 E_long = -19426.8385 Press = 830.9722 -Volume = 10667.1447 -SHAKE stats (type/ave/delta) on step 285000 - 3 1.00006 9.8362e-06 - 4 109.47 0.000813667 ----------------- Step 285000 ----- CPU = 775.2521 (sec) ---------------- -TotEng = -3308.5530 KinEng = 670.5785 Temp = 309.0181 -PotEng = -3979.1315 E_bond = 2.4806 E_angle = 3.2042 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.0441 -E_coul = 14725.2967 E_long = -19428.1571 Press = -469.8914 -Volume = 10938.7037 -SHAKE stats (type/ave/delta) on step 286000 - 3 0.999974 4.41718e-06 - 4 109.47 0.000435061 ----------------- Step 286000 ----- CPU = 778.0785 (sec) ---------------- -TotEng = -3403.3661 KinEng = 664.6893 Temp = 306.3042 -PotEng = -4068.0553 E_bond = 1.4945 E_angle = 3.4739 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.4985 -E_coul = 14570.6780 E_long = -19427.2003 Press = 445.2273 -Volume = 10837.9871 -SHAKE stats (type/ave/delta) on step 287000 - 3 1.00005 7.59346e-06 - 4 109.47 0.000703162 ----------------- Step 287000 ----- CPU = 781.0620 (sec) ---------------- -TotEng = -3387.6115 KinEng = 680.3069 Temp = 313.5012 -PotEng = -4067.9184 E_bond = 2.2156 E_angle = 2.9540 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.1834 -E_coul = 14636.5173 E_long = -19427.7886 Press = -865.4316 -Volume = 10987.5591 -SHAKE stats (type/ave/delta) on step 288000 - 3 0.999978 4.15474e-06 - 4 109.47 0.000506314 ----------------- Step 288000 ----- CPU = 784.0735 (sec) ---------------- -TotEng = -3421.4606 KinEng = 677.4499 Temp = 312.1846 -PotEng = -4098.9105 E_bond = 1.1875 E_angle = 2.7111 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.0963 -E_coul = 14526.1836 E_long = -19428.0890 Press = 374.2735 -Volume = 10725.0765 -SHAKE stats (type/ave/delta) on step 289000 - 3 1.00003 7.84777e-06 - 4 109.47 0.000632935 ----------------- Step 289000 ----- CPU = 787.0881 (sec) ---------------- -TotEng = -3431.2507 KinEng = 635.8706 Temp = 293.0239 -PotEng = -4067.1213 E_bond = 3.6189 E_angle = 3.0050 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.3424 -E_coul = 14560.6870 E_long = -19428.7746 Press = 203.7421 -Volume = 10765.2511 -SHAKE stats (type/ave/delta) on step 290000 - 3 0.999916 6.8093e-06 - 4 109.47 0.000843593 ----------------- Step 290000 ----- CPU = 790.0674 (sec) ---------------- -TotEng = -3369.1365 KinEng = 657.1545 Temp = 302.8320 -PotEng = -4026.2909 E_bond = 0.5872 E_angle = 3.9549 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.3747 -E_coul = 14602.9038 E_long = -19425.1116 Press = 680.7839 -Volume = 10833.3233 -SHAKE stats (type/ave/delta) on step 291000 - 3 0.999986 5.57953e-06 - 4 109.47 0.000486442 ----------------- Step 291000 ----- CPU = 793.0353 (sec) ---------------- -TotEng = -3352.4113 KinEng = 629.6176 Temp = 290.1424 -PotEng = -3982.0289 E_bond = 2.1615 E_angle = 4.1029 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.4293 -E_coul = 14685.1891 E_long = -19423.9116 Press = 360.6258 -Volume = 10906.4180 -SHAKE stats (type/ave/delta) on step 292000 - 3 0.999964 5.6612e-06 - 4 109.47 0.000458017 ----------------- Step 292000 ----- CPU = 795.9855 (sec) ---------------- -TotEng = -3304.6445 KinEng = 670.4415 Temp = 308.9550 -PotEng = -3975.0860 E_bond = 2.6636 E_angle = 2.8110 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.5954 -E_coul = 14685.9518 E_long = -19426.1078 Press = 340.6385 -Volume = 10995.9555 -SHAKE stats (type/ave/delta) on step 293000 - 3 1.00003 4.06001e-06 - 4 109.47 0.000382141 ----------------- Step 293000 ----- CPU = 798.9498 (sec) ---------------- -TotEng = -3309.1546 KinEng = 669.1085 Temp = 308.3407 -PotEng = -3978.2631 E_bond = 2.5455 E_angle = 5.5491 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.7565 -E_coul = 14702.6514 E_long = -19423.7656 Press = -128.5934 -Volume = 10875.9312 -SHAKE stats (type/ave/delta) on step 294000 - 3 1.00004 6.46929e-06 - 4 109.47 0.000727619 ----------------- Step 294000 ----- CPU = 801.8996 (sec) ---------------- -TotEng = -3382.5206 KinEng = 637.4132 Temp = 293.7348 -PotEng = -4019.9337 E_bond = 2.4240 E_angle = 4.2758 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.7618 -E_coul = 14655.2492 E_long = -19423.6445 Press = -113.4742 -Volume = 10847.8987 -SHAKE stats (type/ave/delta) on step 295000 - 3 0.999952 3.69903e-06 - 4 109.47 0.000356814 ----------------- Step 295000 ----- CPU = 804.9047 (sec) ---------------- -TotEng = -3373.0356 KinEng = 651.2431 Temp = 300.1079 -PotEng = -4024.2787 E_bond = 2.0223 E_angle = 4.9322 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.6423 -E_coul = 14659.2730 E_long = -19427.1485 Press = -78.7944 -Volume = 10808.1675 -SHAKE stats (type/ave/delta) on step 296000 - 3 1.00001 1.0512e-05 - 4 109.47 0.00097998 ----------------- Step 296000 ----- CPU = 807.8833 (sec) ---------------- -TotEng = -3427.6828 KinEng = 627.4930 Temp = 289.1633 -PotEng = -4055.1757 E_bond = 2.1625 E_angle = 2.1640 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.6115 -E_coul = 14594.8369 E_long = -19429.9506 Press = -191.8285 -Volume = 10945.1266 -SHAKE stats (type/ave/delta) on step 297000 - 3 0.999949 8.46822e-06 - 4 109.47 0.000727489 ----------------- Step 297000 ----- CPU = 811.0547 (sec) ---------------- -TotEng = -3339.2597 KinEng = 681.1742 Temp = 313.9008 -PotEng = -4020.4338 E_bond = 1.5711 E_angle = 5.6460 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.0420 -E_coul = 14633.4728 E_long = -19424.1657 Press = 109.9751 -Volume = 10962.6529 -SHAKE stats (type/ave/delta) on step 298000 - 3 0.9999 4.79053e-06 - 4 109.47 0.000510354 ----------------- Step 298000 ----- CPU = 814.0451 (sec) ---------------- -TotEng = -3399.5792 KinEng = 678.2664 Temp = 312.5609 -PotEng = -4077.8456 E_bond = 2.3190 E_angle = 5.4775 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 817.7403 -E_coul = 14521.5514 E_long = -19424.9337 Press = 591.7204 -Volume = 10902.8376 -SHAKE stats (type/ave/delta) on step 299000 - 3 1.00004 3.89804e-06 - 4 109.47 0.000391001 ----------------- Step 299000 ----- CPU = 817.0152 (sec) ---------------- -TotEng = -3431.7051 KinEng = 643.3868 Temp = 296.4875 -PotEng = -4075.0919 E_bond = 0.8518 E_angle = 1.5362 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 833.7786 -E_coul = 14515.2812 E_long = -19426.5397 Press = 1068.7952 -Volume = 10865.0805 -SHAKE stats (type/ave/delta) on step 300000 - 3 1.00005 7.68481e-06 - 4 109.47 0.000483989 ----------------- Step 300000 ----- CPU = 819.9562 (sec) ---------------- -TotEng = -3407.4001 KinEng = 621.6628 Temp = 286.4766 -PotEng = -4029.0629 E_bond = 2.4024 E_angle = 4.2903 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.0221 -E_coul = 14628.2014 E_long = -19426.9791 Press = -162.1241 -Volume = 10948.4278 -SHAKE stats (type/ave/delta) on step 301000 - 3 1 4.16916e-06 - 4 109.47 0.00037307 ----------------- Step 301000 ----- CPU = 822.6648 (sec) ---------------- -TotEng = -3406.2766 KinEng = 616.5393 Temp = 284.1156 -PotEng = -4022.8159 E_bond = 3.6002 E_angle = 2.3912 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.1428 -E_coul = 14658.3338 E_long = -19423.2839 Press = -694.2338 -Volume = 10949.8698 -SHAKE stats (type/ave/delta) on step 302000 - 3 1.00008 1.3207e-05 - 4 109.47 0.00148648 ----------------- Step 302000 ----- CPU = 825.3889 (sec) ---------------- -TotEng = -3381.3703 KinEng = 653.6356 Temp = 301.2104 -PotEng = -4035.0059 E_bond = 1.9659 E_angle = 4.5298 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.3904 -E_coul = 14669.2905 E_long = -19426.1825 Press = -458.6697 -Volume = 10756.1408 -SHAKE stats (type/ave/delta) on step 303000 - 3 1.0001 6.18583e-06 - 4 109.47 0.000651287 ----------------- Step 303000 ----- CPU = 828.2068 (sec) ---------------- -TotEng = -3433.8203 KinEng = 635.4592 Temp = 292.8343 -PotEng = -4069.2794 E_bond = 2.2448 E_angle = 3.2311 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.0687 -E_coul = 14636.9240 E_long = -19428.7480 Press = -814.6505 -Volume = 10757.2358 -SHAKE stats (type/ave/delta) on step 304000 - 3 1.00001 4.01777e-06 - 4 109.47 0.000350612 ----------------- Step 304000 ----- CPU = 831.2581 (sec) ---------------- -TotEng = -3336.4060 KinEng = 640.7531 Temp = 295.2739 -PotEng = -3977.1591 E_bond = 4.1933 E_angle = 1.9147 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.2031 -E_coul = 14664.5428 E_long = -19424.0129 Press = 845.9069 -Volume = 10882.0794 -SHAKE stats (type/ave/delta) on step 305000 - 3 1.00005 5.21223e-06 - 4 109.47 0.000470019 ----------------- Step 305000 ----- CPU = 834.1781 (sec) ---------------- -TotEng = -3405.1766 KinEng = 635.8905 Temp = 293.0331 -PotEng = -4041.0670 E_bond = 1.1751 E_angle = 4.2950 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 846.9663 -E_coul = 14530.0022 E_long = -19423.5057 Press = 1733.0453 -Volume = 10758.7575 -SHAKE stats (type/ave/delta) on step 306000 - 3 0.999956 3.48226e-06 - 4 109.47 0.000380152 ----------------- Step 306000 ----- CPU = 837.0913 (sec) ---------------- -TotEng = -3386.5018 KinEng = 639.4792 Temp = 294.6868 -PotEng = -4025.9809 E_bond = 1.3137 E_angle = 2.1638 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.9695 -E_coul = 14644.3238 E_long = -19426.7517 Press = -200.2092 -Volume = 10912.4015 -SHAKE stats (type/ave/delta) on step 307000 - 3 0.999937 5.78224e-06 - 4 109.47 0.000427441 ----------------- Step 307000 ----- CPU = 840.1622 (sec) ---------------- -TotEng = -3436.9576 KinEng = 641.1894 Temp = 295.4749 -PotEng = -4078.1470 E_bond = 4.9921 E_angle = 1.8311 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 870.9286 -E_coul = 14470.0247 E_long = -19425.9235 Press = 1904.2471 -Volume = 10683.7286 -SHAKE stats (type/ave/delta) on step 308000 - 3 0.999985 1.82969e-05 - 4 109.47 0.00203951 ----------------- Step 308000 ----- CPU = 843.0423 (sec) ---------------- -TotEng = -3388.5658 KinEng = 646.8354 Temp = 298.0768 -PotEng = -4035.4012 E_bond = 1.6295 E_angle = 3.8663 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.5439 -E_coul = 14603.4179 E_long = -19425.8589 Press = 53.5842 -Volume = 11065.0067 -SHAKE stats (type/ave/delta) on step 309000 - 3 1.00017 8.03834e-06 - 4 109.47 0.000888347 ----------------- Step 309000 ----- CPU = 845.9103 (sec) ---------------- -TotEng = -3397.1885 KinEng = 658.0431 Temp = 303.2415 -PotEng = -4055.2316 E_bond = 1.1631 E_angle = 2.9178 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.0081 -E_coul = 14602.2807 E_long = -19427.6013 Press = -95.1212 -Volume = 10852.8892 -SHAKE stats (type/ave/delta) on step 310000 - 3 1.00002 9.87631e-06 - 4 109.47 0.00151653 ----------------- Step 310000 ----- CPU = 848.8000 (sec) ---------------- -TotEng = -3374.1788 KinEng = 657.5094 Temp = 302.9956 -PotEng = -4031.6882 E_bond = 1.7967 E_angle = 3.6077 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.1783 -E_coul = 14608.9837 E_long = -19426.2546 Press = 503.0534 -Volume = 10878.1709 -SHAKE stats (type/ave/delta) on step 311000 - 3 0.999923 5.89737e-06 - 4 109.47 0.000655173 ----------------- Step 311000 ----- CPU = 851.6885 (sec) ---------------- -TotEng = -3334.8140 KinEng = 681.8645 Temp = 314.2190 -PotEng = -4016.6785 E_bond = 1.6985 E_angle = 3.7872 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.5377 -E_coul = 14640.8054 E_long = -19426.5072 Press = 326.4715 -Volume = 10864.9248 -SHAKE stats (type/ave/delta) on step 312000 - 3 1.0001 3.86515e-06 - 4 109.47 0.000399944 ----------------- Step 312000 ----- CPU = 854.7996 (sec) ---------------- -TotEng = -3397.3427 KinEng = 639.4397 Temp = 294.6687 -PotEng = -4036.7824 E_bond = 1.4960 E_angle = 2.9850 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.3613 -E_coul = 14639.8334 E_long = -19427.4581 Press = -387.6973 -Volume = 10988.5949 -SHAKE stats (type/ave/delta) on step 313000 - 3 1.00009 8.1981e-06 - 4 109.47 0.000898546 ----------------- Step 313000 ----- CPU = 857.7232 (sec) ---------------- -TotEng = -3387.2026 KinEng = 653.8439 Temp = 301.3064 -PotEng = -4041.0465 E_bond = 0.5496 E_angle = 4.6248 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.7165 -E_coul = 14596.2786 E_long = -19429.2161 Press = 245.2066 -Volume = 11011.4929 -SHAKE stats (type/ave/delta) on step 314000 - 3 1.00011 5.29715e-06 - 4 109.47 0.000483812 ----------------- Step 314000 ----- CPU = 860.6293 (sec) ---------------- -TotEng = -3380.0884 KinEng = 641.3191 Temp = 295.5347 -PotEng = -4021.4076 E_bond = 3.2620 E_angle = 1.4854 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.5838 -E_coul = 14648.6953 E_long = -19427.4339 Press = -244.8333 -Volume = 10769.8499 -SHAKE stats (type/ave/delta) on step 315000 - 3 1.00015 1.33049e-05 - 4 109.47 0.00122189 ----------------- Step 315000 ----- CPU = 863.3637 (sec) ---------------- -TotEng = -3424.5057 KinEng = 629.7697 Temp = 290.2125 -PotEng = -4054.2754 E_bond = 1.7200 E_angle = 2.6383 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.8181 -E_coul = 14624.2337 E_long = -19427.6855 Press = -550.9207 -Volume = 10934.8321 -SHAKE stats (type/ave/delta) on step 316000 - 3 0.99984 1.2961e-05 - 4 109.47 0.000964292 ----------------- Step 316000 ----- CPU = 866.0706 (sec) ---------------- -TotEng = -3336.1616 KinEng = 680.0933 Temp = 313.4027 -PotEng = -4016.2549 E_bond = 1.3846 E_angle = 3.1313 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.0979 -E_coul = 14663.2003 E_long = -19426.0690 Press = -232.8746 -Volume = 11093.9842 -SHAKE stats (type/ave/delta) on step 317000 - 3 0.999976 5.54899e-06 - 4 109.47 0.000508098 ----------------- Step 317000 ----- CPU = 868.8182 (sec) ---------------- -TotEng = -3364.3926 KinEng = 655.6523 Temp = 302.1398 -PotEng = -4020.0449 E_bond = 2.5199 E_angle = 3.4478 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.9272 -E_coul = 14681.1756 E_long = -19426.1155 Press = -734.3454 -Volume = 10806.2314 -SHAKE stats (type/ave/delta) on step 318000 - 3 0.999902 3.57584e-06 - 4 109.47 0.000475682 ----------------- Step 318000 ----- CPU = 871.7150 (sec) ---------------- -TotEng = -3325.1201 KinEng = 675.9589 Temp = 311.4975 -PotEng = -4001.0790 E_bond = 0.5191 E_angle = 2.9143 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 681.3512 -E_coul = 14739.8985 E_long = -19425.7622 Press = -1504.9118 -Volume = 11060.8284 -SHAKE stats (type/ave/delta) on step 319000 - 3 1.00009 3.80378e-06 - 4 109.47 0.000380108 ----------------- Step 319000 ----- CPU = 874.6184 (sec) ---------------- -TotEng = -3385.0167 KinEng = 663.5570 Temp = 305.7824 -PotEng = -4048.5737 E_bond = 2.1249 E_angle = 3.0258 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 843.3455 -E_coul = 14526.2910 E_long = -19423.3608 Press = 1607.0233 -Volume = 10984.1728 -SHAKE stats (type/ave/delta) on step 320000 - 3 0.999868 5.36756e-06 - 4 109.47 0.000462938 ----------------- Step 320000 ----- CPU = 877.5247 (sec) ---------------- -TotEng = -3363.0607 KinEng = 656.6931 Temp = 302.6194 -PotEng = -4019.7538 E_bond = 2.8976 E_angle = 2.2353 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.0934 -E_coul = 14627.3533 E_long = -19426.3335 Press = -163.0997 -Volume = 11209.1494 -SHAKE stats (type/ave/delta) on step 321000 - 3 1.00012 1.20099e-05 - 4 109.47 0.000999931 ----------------- Step 321000 ----- CPU = 880.4415 (sec) ---------------- -TotEng = -3416.4108 KinEng = 644.9452 Temp = 297.2057 -PotEng = -4061.3560 E_bond = 1.1635 E_angle = 1.7443 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.5642 -E_coul = 14651.6521 E_long = -19426.4802 Press = -820.0123 -Volume = 10766.0611 -SHAKE stats (type/ave/delta) on step 322000 - 3 0.999932 7.36918e-06 - 4 109.47 0.00069751 ----------------- Step 322000 ----- CPU = 883.1660 (sec) ---------------- -TotEng = -3334.1305 KinEng = 658.9278 Temp = 303.6492 -PotEng = -3993.0584 E_bond = 3.1073 E_angle = 3.0826 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.7648 -E_coul = 14663.5878 E_long = -19425.6009 Press = 525.7638 -Volume = 10881.7578 -SHAKE stats (type/ave/delta) on step 323000 - 3 1.00006 6.34072e-06 - 4 109.47 0.000578499 ----------------- Step 323000 ----- CPU = 885.9232 (sec) ---------------- -TotEng = -3380.0864 KinEng = 637.5206 Temp = 293.7843 -PotEng = -4017.6070 E_bond = 1.4454 E_angle = 3.7781 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.4880 -E_coul = 14615.5435 E_long = -19426.8620 Press = 984.0276 -Volume = 10724.1032 -SHAKE stats (type/ave/delta) on step 324000 - 3 0.999963 8.582e-06 - 4 109.47 0.000613839 ----------------- Step 324000 ----- CPU = 888.8134 (sec) ---------------- -TotEng = -3400.5514 KinEng = 623.8468 Temp = 287.4831 -PotEng = -4024.3982 E_bond = 3.3510 E_angle = 2.6326 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.6044 -E_coul = 14682.0940 E_long = -19426.0802 Press = -1170.4954 -Volume = 10889.9420 -SHAKE stats (type/ave/delta) on step 325000 - 3 0.999798 3.78996e-06 - 4 109.47 0.000410224 ----------------- Step 325000 ----- CPU = 891.6354 (sec) ---------------- -TotEng = -3396.7645 KinEng = 660.0771 Temp = 304.1788 -PotEng = -4056.8417 E_bond = 2.3088 E_angle = 1.7213 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.6525 -E_coul = 14613.7959 E_long = -19429.3202 Press = 81.1130 -Volume = 10826.0351 -SHAKE stats (type/ave/delta) on step 326000 - 3 1.00002 7.09696e-06 - 4 109.47 0.000557359 ----------------- Step 326000 ----- CPU = 894.3605 (sec) ---------------- -TotEng = -3380.5698 KinEng = 632.2724 Temp = 291.3658 -PotEng = -4012.8422 E_bond = 3.8777 E_angle = 1.5377 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.2399 -E_coul = 14649.3042 E_long = -19427.8017 Press = 328.0200 -Volume = 10684.1768 -SHAKE stats (type/ave/delta) on step 327000 - 3 1.00011 4.81565e-06 - 4 109.47 0.000382767 ----------------- Step 327000 ----- CPU = 897.0480 (sec) ---------------- -TotEng = -3348.6672 KinEng = 630.6058 Temp = 290.5978 -PotEng = -3979.2731 E_bond = 2.2516 E_angle = 2.2630 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 681.6461 -E_coul = 14761.1466 E_long = -19426.5803 Press = -1088.9875 -Volume = 10906.9946 -SHAKE stats (type/ave/delta) on step 328000 - 3 0.999919 6.89377e-06 - 4 109.47 0.000779419 ----------------- Step 328000 ----- CPU = 899.8918 (sec) ---------------- -TotEng = -3353.5978 KinEng = 646.0105 Temp = 297.6966 -PotEng = -3999.6083 E_bond = 1.8582 E_angle = 1.1066 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.4541 -E_coul = 14637.1378 E_long = -19428.1651 Press = 840.8872 -Volume = 10853.8905 -SHAKE stats (type/ave/delta) on step 329000 - 3 1.00008 7.84749e-06 - 4 109.47 0.000659455 ----------------- Step 329000 ----- CPU = 902.6550 (sec) ---------------- -TotEng = -3353.4233 KinEng = 651.5483 Temp = 300.2486 -PotEng = -4004.9717 E_bond = 1.1399 E_angle = 1.0214 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.1682 -E_coul = 14728.3124 E_long = -19426.6137 Press = -486.3916 -Volume = 10581.6951 -SHAKE stats (type/ave/delta) on step 330000 - 3 0.999998 5.6086e-06 - 4 109.47 0.000574341 ----------------- Step 330000 ----- CPU = 905.3836 (sec) ---------------- -TotEng = -3375.0790 KinEng = 661.5113 Temp = 304.8398 -PotEng = -4036.5903 E_bond = 2.4549 E_angle = 2.8874 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.1656 -E_coul = 14652.7503 E_long = -19425.8484 Press = -444.5147 -Volume = 10695.9128 -SHAKE stats (type/ave/delta) on step 331000 - 3 0.999871 4.54633e-06 - 4 109.47 0.000424105 ----------------- Step 331000 ----- CPU = 908.0309 (sec) ---------------- -TotEng = -3368.2438 KinEng = 680.1155 Temp = 313.4130 -PotEng = -4048.3592 E_bond = 2.1276 E_angle = 1.8692 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.4047 -E_coul = 14658.9201 E_long = -19425.6808 Press = -844.6503 -Volume = 10722.8771 -SHAKE stats (type/ave/delta) on step 332000 - 3 0.999974 8.13658e-06 - 4 109.47 0.000787481 ----------------- Step 332000 ----- CPU = 910.7543 (sec) ---------------- -TotEng = -3385.3810 KinEng = 665.4682 Temp = 306.6632 -PotEng = -4050.8492 E_bond = 2.0936 E_angle = 5.3144 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.9926 -E_coul = 14598.4792 E_long = -19426.7291 Press = -32.1709 -Volume = 10892.6297 -SHAKE stats (type/ave/delta) on step 333000 - 3 0.999907 4.36659e-06 - 4 109.47 0.000448794 ----------------- Step 333000 ----- CPU = 913.2809 (sec) ---------------- -TotEng = -3312.9119 KinEng = 644.5443 Temp = 297.0209 -PotEng = -3957.4562 E_bond = 3.0089 E_angle = 3.1962 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.7836 -E_coul = 14699.8096 E_long = -19426.2545 Press = 698.0548 -Volume = 11017.5791 -SHAKE stats (type/ave/delta) on step 334000 - 3 0.999977 5.08275e-06 - 4 109.47 0.000438741 ----------------- Step 334000 ----- CPU = 915.8081 (sec) ---------------- -TotEng = -3369.6311 KinEng = 653.6800 Temp = 301.2309 -PotEng = -4023.3110 E_bond = 1.8271 E_angle = 4.1647 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.1432 -E_coul = 14631.3201 E_long = -19428.7662 Press = 18.1717 -Volume = 10897.0555 -SHAKE stats (type/ave/delta) on step 335000 - 3 1.00002 1.00079e-05 - 4 109.47 0.00112342 ----------------- Step 335000 ----- CPU = 918.4305 (sec) ---------------- -TotEng = -3345.1172 KinEng = 647.8952 Temp = 298.5651 -PotEng = -3993.0125 E_bond = 1.4412 E_angle = 1.9928 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.5199 -E_coul = 14678.4828 E_long = -19425.4492 Press = -0.8804 -Volume = 10971.3984 -SHAKE stats (type/ave/delta) on step 336000 - 3 1.00001 5.12899e-06 - 4 109.47 0.000454678 ----------------- Step 336000 ----- CPU = 921.1235 (sec) ---------------- -TotEng = -3365.1948 KinEng = 651.9780 Temp = 300.4466 -PotEng = -4017.1728 E_bond = 2.6285 E_angle = 3.7717 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.1615 -E_coul = 14643.1680 E_long = -19425.9025 Press = 328.2579 -Volume = 10902.0444 -SHAKE stats (type/ave/delta) on step 337000 - 3 1.00004 1.05475e-05 - 4 109.47 0.000913586 ----------------- Step 337000 ----- CPU = 923.8353 (sec) ---------------- -TotEng = -3329.8774 KinEng = 655.5464 Temp = 302.0910 -PotEng = -3985.4238 E_bond = 2.0554 E_angle = 3.2900 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 684.9798 -E_coul = 14752.2629 E_long = -19428.0119 Press = -1056.0472 -Volume = 10840.9300 -SHAKE stats (type/ave/delta) on step 338000 - 3 0.999952 7.60295e-06 - 4 109.47 0.000410664 ----------------- Step 338000 ----- CPU = 926.5252 (sec) ---------------- -TotEng = -3404.7316 KinEng = 627.3734 Temp = 289.1082 -PotEng = -4032.1050 E_bond = 1.8976 E_angle = 3.3498 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.5395 -E_coul = 14635.3309 E_long = -19426.2229 Press = -665.9065 -Volume = 11131.1519 -SHAKE stats (type/ave/delta) on step 339000 - 3 1.00001 5.28955e-06 - 4 109.47 0.000433079 ----------------- Step 339000 ----- CPU = 929.2791 (sec) ---------------- -TotEng = -3407.4896 KinEng = 638.4884 Temp = 294.2303 -PotEng = -4045.9780 E_bond = 4.3332 E_angle = 2.1170 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.1221 -E_coul = 14599.8609 E_long = -19428.4112 Press = 295.5534 -Volume = 11093.8259 -SHAKE stats (type/ave/delta) on step 340000 - 3 0.99993 1.09282e-05 - 4 109.47 0.00123634 ----------------- Step 340000 ----- CPU = 932.0316 (sec) ---------------- -TotEng = -3465.3068 KinEng = 630.9968 Temp = 290.7779 -PotEng = -4096.3036 E_bond = 2.1687 E_angle = 1.1753 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.1948 -E_coul = 14565.2571 E_long = -19426.0996 Press = -288.4331 -Volume = 10811.1023 -SHAKE stats (type/ave/delta) on step 341000 - 3 1.00002 5.3535e-06 - 4 109.47 0.000491729 ----------------- Step 341000 ----- CPU = 934.8048 (sec) ---------------- -TotEng = -3427.4282 KinEng = 626.3917 Temp = 288.6558 -PotEng = -4053.8198 E_bond = 1.4694 E_angle = 0.9931 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.7724 -E_coul = 14676.4901 E_long = -19424.5449 Press = -1588.6916 -Volume = 10772.3635 -SHAKE stats (type/ave/delta) on step 342000 - 3 1.00007 4.86082e-06 - 4 109.47 0.000499773 ----------------- Step 342000 ----- CPU = 937.5116 (sec) ---------------- -TotEng = -3446.7885 KinEng = 584.2479 Temp = 269.2350 -PotEng = -4031.0364 E_bond = 1.5278 E_angle = 2.4472 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.7846 -E_coul = 14634.3461 E_long = -19426.1423 Press = -207.1691 -Volume = 10779.9054 -SHAKE stats (type/ave/delta) on step 343000 - 3 0.999923 4.46915e-06 - 4 109.47 0.000380355 ----------------- Step 343000 ----- CPU = 940.4524 (sec) ---------------- -TotEng = -3355.5319 KinEng = 639.1250 Temp = 294.5236 -PotEng = -3994.6569 E_bond = 3.4350 E_angle = 0.9355 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.2685 -E_coul = 14700.6776 E_long = -19423.9735 Press = -472.6347 -Volume = 10964.4822 -SHAKE stats (type/ave/delta) on step 344000 - 3 0.999964 6.79339e-06 - 4 109.47 0.000729753 ----------------- Step 344000 ----- CPU = 943.3588 (sec) ---------------- -TotEng = -3363.5797 KinEng = 646.3523 Temp = 297.8541 -PotEng = -4009.9320 E_bond = 1.1827 E_angle = 2.7215 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 815.4493 -E_coul = 14595.8597 E_long = -19425.1452 Press = 1552.4426 -Volume = 10631.7683 -SHAKE stats (type/ave/delta) on step 345000 - 3 0.999967 9.38277e-06 - 4 109.47 0.000841963 ----------------- Step 345000 ----- CPU = 946.2807 (sec) ---------------- -TotEng = -3397.3538 KinEng = 612.8131 Temp = 282.3985 -PotEng = -4010.1669 E_bond = 2.7693 E_angle = 2.3291 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.6886 -E_coul = 14695.4019 E_long = -19426.3558 Press = -523.5935 -Volume = 10770.0157 -SHAKE stats (type/ave/delta) on step 346000 - 3 1.00008 6.06352e-06 - 4 109.47 0.000528923 ----------------- Step 346000 ----- CPU = 949.2902 (sec) ---------------- -TotEng = -3343.6335 KinEng = 656.5009 Temp = 302.5309 -PotEng = -4000.1344 E_bond = 2.1777 E_angle = 3.2250 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 684.7563 -E_coul = 14738.5581 E_long = -19428.8515 Press = -1200.3518 -Volume = 10897.2879 -SHAKE stats (type/ave/delta) on step 347000 - 3 0.999956 3.97353e-06 - 4 109.47 0.000498939 ----------------- Step 347000 ----- CPU = 952.0881 (sec) ---------------- -TotEng = -3315.7020 KinEng = 671.2023 Temp = 309.3056 -PotEng = -3986.9043 E_bond = 1.3619 E_angle = 4.3771 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.6415 -E_coul = 14685.0711 E_long = -19424.3560 Press = 227.9248 -Volume = 10949.1352 -SHAKE stats (type/ave/delta) on step 348000 - 3 1.00016 6.31479e-06 - 4 109.47 0.000430793 ----------------- Step 348000 ----- CPU = 954.7440 (sec) ---------------- -TotEng = -3357.7476 KinEng = 658.6440 Temp = 303.5184 -PotEng = -4016.3916 E_bond = 3.3643 E_angle = 2.8220 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.5016 -E_coul = 14661.0088 E_long = -19426.0883 Press = -804.8654 -Volume = 11160.8839 -SHAKE stats (type/ave/delta) on step 349000 - 3 0.999927 6.80583e-06 - 4 109.47 0.000947228 ----------------- Step 349000 ----- CPU = 957.4692 (sec) ---------------- -TotEng = -3318.2753 KinEng = 691.1726 Temp = 318.5084 -PotEng = -4009.4479 E_bond = 0.4705 E_angle = 1.8472 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.0779 -E_coul = 14641.5173 E_long = -19425.3608 Press = 1077.0772 -Volume = 10497.3977 -SHAKE stats (type/ave/delta) on step 350000 - 3 1.00015 1.09925e-05 - 4 109.47 0.000880203 ----------------- Step 350000 ----- CPU = 960.3227 (sec) ---------------- -TotEng = -3355.9402 KinEng = 633.3244 Temp = 291.8506 -PotEng = -3989.2646 E_bond = 2.1862 E_angle = 1.6978 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.1906 -E_coul = 14678.7775 E_long = -19425.1168 Press = -111.6754 -Volume = 11160.7991 -SHAKE stats (type/ave/delta) on step 351000 - 3 1.00006 7.5569e-06 - 4 109.47 0.000578359 ----------------- Step 351000 ----- CPU = 963.0714 (sec) ---------------- -TotEng = -3344.9547 KinEng = 657.4851 Temp = 302.9844 -PotEng = -4002.4398 E_bond = 2.4127 E_angle = 0.9813 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.3822 -E_coul = 14680.7893 E_long = -19425.0053 Press = 25.1025 -Volume = 10855.9200 -SHAKE stats (type/ave/delta) on step 352000 - 3 1.00004 9.63628e-06 - 4 109.47 0.000958977 ----------------- Step 352000 ----- CPU = 965.8271 (sec) ---------------- -TotEng = -3370.3772 KinEng = 652.2389 Temp = 300.5668 -PotEng = -4022.6161 E_bond = 2.1113 E_angle = 1.3341 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.9433 -E_coul = 14675.4666 E_long = -19424.4713 Press = -637.2892 -Volume = 10805.9635 -SHAKE stats (type/ave/delta) on step 353000 - 3 1.00007 6.18241e-06 - 4 109.47 0.000514083 ----------------- Step 353000 ----- CPU = 968.7287 (sec) ---------------- -TotEng = -3389.7531 KinEng = 649.6941 Temp = 299.3941 -PotEng = -4039.4472 E_bond = 2.3242 E_angle = 1.8255 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.0473 -E_coul = 14647.2966 E_long = -19425.9408 Press = -451.2404 -Volume = 10731.3807 -SHAKE stats (type/ave/delta) on step 354000 - 3 0.999936 4.60732e-06 - 4 109.47 0.000392116 ----------------- Step 354000 ----- CPU = 971.8510 (sec) ---------------- -TotEng = -3384.3631 KinEng = 630.6328 Temp = 290.6102 -PotEng = -4014.9959 E_bond = 0.9617 E_angle = 1.4177 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.4219 -E_coul = 14635.8919 E_long = -19424.6891 Press = 232.5829 -Volume = 10872.6814 -SHAKE stats (type/ave/delta) on step 355000 - 3 0.999887 7.40565e-06 - 4 109.47 0.000829852 ----------------- Step 355000 ----- CPU = 974.8144 (sec) ---------------- -TotEng = -3420.3779 KinEng = 642.2648 Temp = 295.9705 -PotEng = -4062.6426 E_bond = 1.2550 E_angle = 1.3423 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.3037 -E_coul = 14610.1691 E_long = -19425.7127 Press = -423.1752 -Volume = 10850.3556 -SHAKE stats (type/ave/delta) on step 356000 - 3 0.999959 5.19465e-06 - 4 109.47 0.000391242 ----------------- Step 356000 ----- CPU = 977.6385 (sec) ---------------- -TotEng = -3369.4260 KinEng = 671.3738 Temp = 309.3846 -PotEng = -4040.7998 E_bond = 2.0808 E_angle = 1.1008 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.2076 -E_coul = 14628.5735 E_long = -19423.7626 Press = -116.0612 -Volume = 10792.2451 -SHAKE stats (type/ave/delta) on step 357000 - 3 0.999975 1.13089e-05 - 4 109.47 0.00103465 ----------------- Step 357000 ----- CPU = 980.4823 (sec) ---------------- -TotEng = -3317.3317 KinEng = 668.2509 Temp = 307.9455 -PotEng = -3985.5825 E_bond = 0.9968 E_angle = 2.1033 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.4371 -E_coul = 14713.8006 E_long = -19425.9203 Press = -15.0835 -Volume = 10794.8129 -SHAKE stats (type/ave/delta) on step 358000 - 3 1.00018 1.18302e-05 - 4 109.47 0.000817996 ----------------- Step 358000 ----- CPU = 983.2011 (sec) ---------------- -TotEng = -3384.1745 KinEng = 638.0096 Temp = 294.0096 -PotEng = -4022.1841 E_bond = 2.2415 E_angle = 1.6803 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.6953 -E_coul = 14674.1924 E_long = -19427.9937 Press = -360.3002 -Volume = 10876.2444 -SHAKE stats (type/ave/delta) on step 359000 - 3 0.999927 1.2036e-05 - 4 109.47 0.00109053 ----------------- Step 359000 ----- CPU = 985.8925 (sec) ---------------- -TotEng = -3348.9039 KinEng = 635.4777 Temp = 292.8429 -PotEng = -3984.3817 E_bond = 2.0822 E_angle = 1.7210 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.3375 -E_coul = 14716.2535 E_long = -19426.7759 Press = -572.8614 -Volume = 11094.7328 -SHAKE stats (type/ave/delta) on step 360000 - 3 0.99995 3.36926e-06 - 4 109.47 0.000376886 ----------------- Step 360000 ----- CPU = 988.6434 (sec) ---------------- -TotEng = -3374.5419 KinEng = 640.6036 Temp = 295.2050 -PotEng = -4015.1456 E_bond = 1.3451 E_angle = 1.0648 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.7290 -E_coul = 14653.6756 E_long = -19426.9600 Press = 128.4610 -Volume = 10883.6478 -SHAKE stats (type/ave/delta) on step 361000 - 3 0.999907 4.2431e-06 - 4 109.47 0.000387356 ----------------- Step 361000 ----- CPU = 991.3408 (sec) ---------------- -TotEng = -3402.8098 KinEng = 620.7563 Temp = 286.0589 -PotEng = -4023.5660 E_bond = 1.0592 E_angle = 1.1654 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.5106 -E_coul = 14615.1900 E_long = -19425.4913 Press = 336.6880 -Volume = 11033.5547 -SHAKE stats (type/ave/delta) on step 362000 - 3 0.999986 1.48163e-05 - 4 109.47 0.0014896 ----------------- Step 362000 ----- CPU = 993.9905 (sec) ---------------- -TotEng = -3368.1883 KinEng = 666.6351 Temp = 307.2009 -PotEng = -4034.8234 E_bond = 2.3007 E_angle = 1.0393 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.3360 -E_coul = 14617.3588 E_long = -19423.8582 Press = 120.5396 -Volume = 11127.3642 -SHAKE stats (type/ave/delta) on step 363000 - 3 0.999942 5.60338e-06 - 4 109.47 0.000574612 ----------------- Step 363000 ----- CPU = 996.6740 (sec) ---------------- -TotEng = -3437.1140 KinEng = 621.3195 Temp = 286.3184 -PotEng = -4058.4335 E_bond = 1.5282 E_angle = 1.4043 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.4428 -E_coul = 14579.1662 E_long = -19427.9751 Press = 347.3560 -Volume = 10686.6383 -SHAKE stats (type/ave/delta) on step 364000 - 3 0.999874 4.71383e-06 - 4 109.47 0.000541957 ----------------- Step 364000 ----- CPU = 999.5851 (sec) ---------------- -TotEng = -3361.1552 KinEng = 639.0913 Temp = 294.5081 -PotEng = -4000.2464 E_bond = 1.2420 E_angle = 1.7805 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 839.3355 -E_coul = 14585.3733 E_long = -19427.9777 Press = 2594.8275 -Volume = 10568.0486 -SHAKE stats (type/ave/delta) on step 365000 - 3 0.999957 5.31289e-06 - 4 109.47 0.00046115 ----------------- Step 365000 ----- CPU = 1002.4031 (sec) ---------------- -TotEng = -3309.7978 KinEng = 693.3489 Temp = 319.5112 -PotEng = -4003.1467 E_bond = 1.0273 E_angle = 1.2090 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.7879 -E_coul = 14716.1329 E_long = -19427.3038 Press = -665.9786 -Volume = 10812.0866 -SHAKE stats (type/ave/delta) on step 366000 - 3 0.999956 1.3881e-05 - 4 109.47 0.00078932 ----------------- Step 366000 ----- CPU = 1005.0740 (sec) ---------------- -TotEng = -3350.2711 KinEng = 634.9585 Temp = 292.6036 -PotEng = -3985.2296 E_bond = 1.2498 E_angle = 1.6557 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.1895 -E_coul = 14739.1368 E_long = -19425.4613 Press = -883.1577 -Volume = 10937.0406 -SHAKE stats (type/ave/delta) on step 367000 - 3 1.00004 9.37201e-06 - 4 109.47 0.000687279 ----------------- Step 367000 ----- CPU = 1007.7823 (sec) ---------------- -TotEng = -3343.4361 KinEng = 653.8765 Temp = 301.3214 -PotEng = -3997.3125 E_bond = 1.5715 E_angle = 1.6985 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.5315 -E_coul = 14695.7540 E_long = -19428.8679 Press = 394.4486 -Volume = 10582.0253 -SHAKE stats (type/ave/delta) on step 368000 - 3 0.999899 9.83612e-06 - 4 109.47 0.000828719 ----------------- Step 368000 ----- CPU = 1010.5426 (sec) ---------------- -TotEng = -3423.6135 KinEng = 648.0931 Temp = 298.6563 -PotEng = -4071.7066 E_bond = 1.7784 E_angle = 1.0615 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.6925 -E_coul = 14574.1745 E_long = -19426.4135 Press = 342.2471 -Volume = 10579.2433 -SHAKE stats (type/ave/delta) on step 369000 - 3 1.00004 4.83706e-06 - 4 109.47 0.000482301 ----------------- Step 369000 ----- CPU = 1013.2050 (sec) ---------------- -TotEng = -3340.8022 KinEng = 652.8330 Temp = 300.8406 -PotEng = -3993.6352 E_bond = 2.5670 E_angle = 1.9190 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 674.2401 -E_coul = 14753.4989 E_long = -19425.8602 Press = -1492.1514 -Volume = 11021.4108 -SHAKE stats (type/ave/delta) on step 370000 - 3 1.0001 7.9108e-06 - 4 109.47 0.000862086 ----------------- Step 370000 ----- CPU = 1016.0366 (sec) ---------------- -TotEng = -3385.9422 KinEng = 640.0225 Temp = 294.9372 -PotEng = -4025.9647 E_bond = 1.8132 E_angle = 1.6846 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.7052 -E_coul = 14621.2078 E_long = -19428.3756 Press = 491.8110 -Volume = 10871.5233 -SHAKE stats (type/ave/delta) on step 371000 - 3 1.00007 6.4175e-06 - 4 109.47 0.000705718 ----------------- Step 371000 ----- CPU = 1018.7315 (sec) ---------------- -TotEng = -3366.2978 KinEng = 652.3080 Temp = 300.5986 -PotEng = -4018.6058 E_bond = 2.0434 E_angle = 1.6865 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 821.6408 -E_coul = 14582.9704 E_long = -19426.9468 Press = 1436.9363 -Volume = 10803.2300 -SHAKE stats (type/ave/delta) on step 372000 - 3 0.999973 5.23571e-06 - 4 109.47 0.000349208 ----------------- Step 372000 ----- CPU = 1021.3062 (sec) ---------------- -TotEng = -3382.8700 KinEng = 638.3420 Temp = 294.1628 -PotEng = -4021.2120 E_bond = 0.5804 E_angle = 2.6318 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.0825 -E_coul = 14630.8687 E_long = -19424.3755 Press = 468.8486 -Volume = 10735.6910 -SHAKE stats (type/ave/delta) on step 373000 - 3 0.999953 3.7237e-06 - 4 109.47 0.000354921 ----------------- Step 373000 ----- CPU = 1023.8533 (sec) ---------------- -TotEng = -3352.7760 KinEng = 672.5773 Temp = 309.9392 -PotEng = -4025.3533 E_bond = 1.9122 E_angle = 1.8323 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.9675 -E_coul = 14643.4886 E_long = -19426.5539 Press = 175.6769 -Volume = 10895.5737 -SHAKE stats (type/ave/delta) on step 374000 - 3 0.999965 6.42626e-06 - 4 109.47 0.000521615 ----------------- Step 374000 ----- CPU = 1026.4980 (sec) ---------------- -TotEng = -3410.9894 KinEng = 662.2993 Temp = 305.2029 -PotEng = -4073.2888 E_bond = 2.1075 E_angle = 1.3618 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.1463 -E_coul = 14558.9899 E_long = -19427.8942 Press = 949.6457 -Volume = 10509.0448 -SHAKE stats (type/ave/delta) on step 375000 - 3 1.00006 8.75347e-06 - 4 109.47 0.00070132 ----------------- Step 375000 ----- CPU = 1029.2254 (sec) ---------------- -TotEng = -3347.6577 KinEng = 678.1542 Temp = 312.5092 -PotEng = -4025.8119 E_bond = 2.4399 E_angle = 2.0577 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.0984 -E_coul = 14616.4339 E_long = -19427.8418 Press = 436.3479 -Volume = 10765.0059 -SHAKE stats (type/ave/delta) on step 376000 - 3 0.999998 8.65825e-06 - 4 109.47 0.000768737 ----------------- Step 376000 ----- CPU = 1032.2664 (sec) ---------------- -TotEng = -3425.4025 KinEng = 637.5838 Temp = 293.8134 -PotEng = -4062.9863 E_bond = 1.7790 E_angle = 2.1008 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.4535 -E_coul = 14553.6074 E_long = -19425.9270 Press = 458.8400 -Volume = 11034.8925 -SHAKE stats (type/ave/delta) on step 377000 - 3 0.99999 1.11108e-05 - 4 109.47 0.000844317 ----------------- Step 377000 ----- CPU = 1035.4378 (sec) ---------------- -TotEng = -3405.5247 KinEng = 638.0574 Temp = 294.0316 -PotEng = -4043.5821 E_bond = 1.8431 E_angle = 2.3991 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.5240 -E_coul = 14680.3487 E_long = -19429.6971 Press = -1537.3709 -Volume = 11068.4071 -SHAKE stats (type/ave/delta) on step 378000 - 3 0.999966 5.28521e-06 - 4 109.47 0.000378527 ----------------- Step 378000 ----- CPU = 1038.4045 (sec) ---------------- -TotEng = -3394.2261 KinEng = 648.5119 Temp = 298.8493 -PotEng = -4042.7380 E_bond = 0.3274 E_angle = 2.6915 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 817.3830 -E_coul = 14560.4083 E_long = -19423.5482 Press = 1365.5790 -Volume = 10747.7884 -SHAKE stats (type/ave/delta) on step 379000 - 3 0.999939 4.72519e-06 - 4 109.47 0.000448313 ----------------- Step 379000 ----- CPU = 1041.4675 (sec) ---------------- -TotEng = -3367.4380 KinEng = 677.4568 Temp = 312.1878 -PotEng = -4044.8948 E_bond = 3.4326 E_angle = 3.5253 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.2503 -E_coul = 14590.9969 E_long = -19427.1000 Press = 90.1357 -Volume = 11040.1985 -SHAKE stats (type/ave/delta) on step 380000 - 3 0.999964 1.30643e-05 - 4 109.47 0.00135097 ----------------- Step 380000 ----- CPU = 1044.4183 (sec) ---------------- -TotEng = -3389.1163 KinEng = 634.5546 Temp = 292.4175 -PotEng = -4023.6709 E_bond = 2.0368 E_angle = 3.0102 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.8357 -E_coul = 14649.9973 E_long = -19427.5509 Press = 70.0435 -Volume = 10736.7989 -SHAKE stats (type/ave/delta) on step 381000 - 3 1.00003 5.06915e-06 - 4 109.47 0.000458842 ----------------- Step 381000 ----- CPU = 1047.3343 (sec) ---------------- -TotEng = -3366.3957 KinEng = 678.2119 Temp = 312.5358 -PotEng = -4044.6076 E_bond = 2.7152 E_angle = 2.4582 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.5701 -E_coul = 14597.7688 E_long = -19423.1198 Press = 41.5081 -Volume = 10841.1280 -SHAKE stats (type/ave/delta) on step 382000 - 3 1.00004 3.65738e-06 - 4 109.47 0.000387635 ----------------- Step 382000 ----- CPU = 1050.2095 (sec) ---------------- -TotEng = -3387.2479 KinEng = 687.5237 Temp = 316.8269 -PotEng = -4074.7716 E_bond = 2.5210 E_angle = 1.1607 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 831.4019 -E_coul = 14519.3178 E_long = -19429.1729 Press = 1528.2627 -Volume = 10705.2665 -SHAKE stats (type/ave/delta) on step 383000 - 3 1.00001 6.59058e-06 - 4 109.47 0.000616247 ----------------- Step 383000 ----- CPU = 1052.9916 (sec) ---------------- -TotEng = -3333.6452 KinEng = 651.8304 Temp = 300.3786 -PotEng = -3985.4757 E_bond = 3.7738 E_angle = 1.6637 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.3340 -E_coul = 14713.1051 E_long = -19425.3522 Press = -634.8926 -Volume = 11151.7337 -SHAKE stats (type/ave/delta) on step 384000 - 3 0.999955 5.51137e-06 - 4 109.47 0.000462069 ----------------- Step 384000 ----- CPU = 1055.9361 (sec) ---------------- -TotEng = -3344.2607 KinEng = 666.4075 Temp = 307.0960 -PotEng = -4010.6681 E_bond = 2.1051 E_angle = 2.5780 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.6088 -E_coul = 14628.8847 E_long = -19426.8447 Press = 544.4750 -Volume = 10816.8238 -SHAKE stats (type/ave/delta) on step 385000 - 3 0.999961 1.40823e-05 - 4 109.47 0.00205023 ----------------- Step 385000 ----- CPU = 1058.7779 (sec) ---------------- -TotEng = -3362.5475 KinEng = 616.0210 Temp = 283.8768 -PotEng = -3978.5685 E_bond = 2.5686 E_angle = 2.1361 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.5613 -E_coul = 14676.9090 E_long = -19428.7436 Press = 771.6954 -Volume = 10849.9417 -SHAKE stats (type/ave/delta) on step 386000 - 3 1.00002 4.85799e-06 - 4 109.47 0.000400797 ----------------- Step 386000 ----- CPU = 1061.6157 (sec) ---------------- -TotEng = -3386.9049 KinEng = 617.9972 Temp = 284.7874 -PotEng = -4004.9021 E_bond = 1.7357 E_angle = 1.5261 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.3101 -E_coul = 14685.2712 E_long = -19426.7452 Press = -327.7803 -Volume = 10734.8624 -SHAKE stats (type/ave/delta) on step 387000 - 3 0.999877 4.24985e-06 - 4 109.47 0.00035037 ----------------- Step 387000 ----- CPU = 1064.4792 (sec) ---------------- -TotEng = -3402.6030 KinEng = 618.3072 Temp = 284.9303 -PotEng = -4020.9101 E_bond = 2.0182 E_angle = 2.8740 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.0757 -E_coul = 14667.4460 E_long = -19425.3241 Press = -744.7448 -Volume = 10890.0521 -SHAKE stats (type/ave/delta) on step 388000 - 3 1.00018 5.01421e-06 - 4 109.47 0.000405954 ----------------- Step 388000 ----- CPU = 1067.3261 (sec) ---------------- -TotEng = -3383.4340 KinEng = 661.2656 Temp = 304.7265 -PotEng = -4044.6996 E_bond = 1.9468 E_angle = 1.3774 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.4941 -E_coul = 14638.6663 E_long = -19426.1843 Press = -381.6593 -Volume = 10724.6407 -SHAKE stats (type/ave/delta) on step 389000 - 3 1.00001 7.54855e-06 - 4 109.47 0.000553206 ----------------- Step 389000 ----- CPU = 1070.2151 (sec) ---------------- -TotEng = -3332.9147 KinEng = 652.6714 Temp = 300.7661 -PotEng = -3985.5861 E_bond = 1.9941 E_angle = 1.4710 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.5492 -E_coul = 14743.6397 E_long = -19426.2402 Press = -813.7741 -Volume = 10840.9242 -SHAKE stats (type/ave/delta) on step 390000 - 3 1.00013 3.37653e-06 - 4 109.47 0.000374206 ----------------- Step 390000 ----- CPU = 1072.9715 (sec) ---------------- -TotEng = -3372.9060 KinEng = 681.2345 Temp = 313.9286 -PotEng = -4054.1405 E_bond = 2.6356 E_angle = 3.2664 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.4115 -E_coul = 14586.0441 E_long = -19426.4980 Press = 294.5580 -Volume = 10993.0344 -SHAKE stats (type/ave/delta) on step 391000 - 3 1.00001 1.1805e-05 - 4 109.47 0.0011139 ----------------- Step 391000 ----- CPU = 1075.7279 (sec) ---------------- -TotEng = -3422.2424 KinEng = 661.0994 Temp = 304.6499 -PotEng = -4083.3417 E_bond = 1.8191 E_angle = 3.5147 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.6338 -E_coul = 14622.8891 E_long = -19427.1984 Press = -1310.3372 -Volume = 10842.2095 -SHAKE stats (type/ave/delta) on step 392000 - 3 0.999982 3.56244e-06 - 4 109.47 0.000378257 ----------------- Step 392000 ----- CPU = 1078.4655 (sec) ---------------- -TotEng = -3292.5023 KinEng = 657.3993 Temp = 302.9448 -PotEng = -3949.9016 E_bond = 2.3573 E_angle = 1.8380 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.5157 -E_coul = 14738.8380 E_long = -19425.4506 Press = 129.4521 -Volume = 10819.0023 -SHAKE stats (type/ave/delta) on step 393000 - 3 1.00017 4.50419e-06 - 4 109.47 0.000357961 ----------------- Step 393000 ----- CPU = 1081.3753 (sec) ---------------- -TotEng = -3367.1888 KinEng = 641.8355 Temp = 295.7727 -PotEng = -4009.0243 E_bond = 2.4928 E_angle = 1.5620 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.7040 -E_coul = 14680.8337 E_long = -19425.6169 Press = -589.7719 -Volume = 10953.0949 -SHAKE stats (type/ave/delta) on step 394000 - 3 0.999958 4.63952e-06 - 4 109.47 0.000418882 ----------------- Step 394000 ----- CPU = 1084.1303 (sec) ---------------- -TotEng = -3408.4506 KinEng = 659.0288 Temp = 303.6958 -PotEng = -4067.4794 E_bond = 0.5692 E_angle = 2.1277 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.9190 -E_coul = 14572.8715 E_long = -19427.9668 Press = -305.7753 -Volume = 11200.3677 -SHAKE stats (type/ave/delta) on step 395000 - 3 0.999932 1.203e-05 - 4 109.47 0.000882764 ----------------- Step 395000 ----- CPU = 1086.7501 (sec) ---------------- -TotEng = -3376.0848 KinEng = 646.0235 Temp = 297.7026 -PotEng = -4022.1083 E_bond = 1.8325 E_angle = 4.4477 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 828.9789 -E_coul = 14567.8873 E_long = -19425.2547 Press = 1124.1461 -Volume = 11010.8350 -SHAKE stats (type/ave/delta) on step 396000 - 3 1.00006 7.1423e-06 - 4 109.47 0.000778171 ----------------- Step 396000 ----- CPU = 1089.5062 (sec) ---------------- -TotEng = -3293.7742 KinEng = 673.8621 Temp = 310.5313 -PotEng = -3967.6363 E_bond = 2.6694 E_angle = 2.0128 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.3929 -E_coul = 14729.6781 E_long = -19423.3894 Press = -97.5572 -Volume = 11032.4777 -SHAKE stats (type/ave/delta) on step 397000 - 3 0.999967 3.76661e-06 - 4 109.47 0.000375315 ----------------- Step 397000 ----- CPU = 1092.3552 (sec) ---------------- -TotEng = -3367.3798 KinEng = 636.8403 Temp = 293.4708 -PotEng = -4004.2201 E_bond = 2.2951 E_angle = 3.3705 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.4695 -E_coul = 14693.1000 E_long = -19426.4551 Press = -401.8800 -Volume = 10762.8764 -SHAKE stats (type/ave/delta) on step 398000 - 3 0.999923 6.37188e-06 - 4 109.47 0.000496924 ----------------- Step 398000 ----- CPU = 1095.2384 (sec) ---------------- -TotEng = -3453.5692 KinEng = 620.8768 Temp = 286.1144 -PotEng = -4074.4460 E_bond = 2.0891 E_angle = 3.3469 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.6552 -E_coul = 14578.2350 E_long = -19426.7721 Press = -268.1344 -Volume = 10918.0819 -SHAKE stats (type/ave/delta) on step 399000 - 3 1.00008 1.01306e-05 - 4 109.47 0.000871496 ----------------- Step 399000 ----- CPU = 1097.9283 (sec) ---------------- -TotEng = -3375.2304 KinEng = 656.9627 Temp = 302.7437 -PotEng = -4032.1932 E_bond = 1.9678 E_angle = 2.4628 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.3551 -E_coul = 14619.0313 E_long = -19426.0101 Press = 120.6803 -Volume = 10946.4087 -SHAKE stats (type/ave/delta) on step 400000 - 3 1.00004 1.09352e-05 - 4 109.47 0.00092535 ----------------- Step 400000 ----- CPU = 1100.9502 (sec) ---------------- -TotEng = -3349.6381 KinEng = 689.6400 Temp = 317.8021 -PotEng = -4039.2781 E_bond = 3.0306 E_angle = 2.9615 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.9879 -E_coul = 14637.5133 E_long = -19427.7713 Press = -369.3134 -Volume = 11050.4134 -SHAKE stats (type/ave/delta) on step 401000 - 3 1.00008 3.42241e-06 - 4 109.47 0.000379263 ----------------- Step 401000 ----- CPU = 1103.9793 (sec) ---------------- -TotEng = -3343.7750 KinEng = 699.2999 Temp = 322.2536 -PotEng = -4043.0748 E_bond = 1.4865 E_angle = 2.2318 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.5024 -E_coul = 14607.6492 E_long = -19425.9447 Press = 235.3921 -Volume = 10938.6778 -SHAKE stats (type/ave/delta) on step 402000 - 3 0.999912 6.50699e-06 - 4 109.47 0.000681172 ----------------- Step 402000 ----- CPU = 1106.9983 (sec) ---------------- -TotEng = -3350.8337 KinEng = 644.9895 Temp = 297.2261 -PotEng = -3995.8232 E_bond = 2.0836 E_angle = 4.0515 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.3509 -E_coul = 14648.2988 E_long = -19428.6080 Press = 374.8415 -Volume = 11008.8510 -SHAKE stats (type/ave/delta) on step 403000 - 3 0.999981 8.19197e-06 - 4 109.47 0.000786065 ----------------- Step 403000 ----- CPU = 1109.9616 (sec) ---------------- -TotEng = -3322.4326 KinEng = 654.7230 Temp = 301.7115 -PotEng = -3977.1556 E_bond = 1.5238 E_angle = 1.4380 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.0563 -E_coul = 14671.2696 E_long = -19421.4433 Press = 862.9372 -Volume = 10868.1868 -SHAKE stats (type/ave/delta) on step 404000 - 3 0.999924 3.83106e-06 - 4 109.47 0.000392136 ----------------- Step 404000 ----- CPU = 1112.7564 (sec) ---------------- -TotEng = -3348.6512 KinEng = 633.2002 Temp = 291.7934 -PotEng = -3981.8514 E_bond = 3.3457 E_angle = 3.8237 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.2346 -E_coul = 14674.9712 E_long = -19429.2267 Press = 551.4720 -Volume = 10854.6410 -SHAKE stats (type/ave/delta) on step 405000 - 3 1.00009 3.8719e-06 - 4 109.47 0.00036327 ----------------- Step 405000 ----- CPU = 1115.6663 (sec) ---------------- -TotEng = -3428.6372 KinEng = 658.5549 Temp = 303.4774 -PotEng = -4087.1921 E_bond = 2.0136 E_angle = 1.3321 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.2354 -E_coul = 14564.7310 E_long = -19429.5042 Press = 218.2646 -Volume = 10704.3313 -SHAKE stats (type/ave/delta) on step 406000 - 3 1.00002 8.26541e-06 - 4 109.47 0.000891009 ----------------- Step 406000 ----- CPU = 1118.3937 (sec) ---------------- -TotEng = -3344.3257 KinEng = 658.1247 Temp = 303.2791 -PotEng = -4002.4504 E_bond = 2.4392 E_angle = 4.0647 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 669.8992 -E_coul = 14747.4327 E_long = -19426.2861 Press = -1489.9867 -Volume = 10988.9306 -SHAKE stats (type/ave/delta) on step 407000 - 3 1.00011 8.52941e-06 - 4 109.47 0.00055335 ----------------- Step 407000 ----- CPU = 1121.0728 (sec) ---------------- -TotEng = -3396.5700 KinEng = 643.8241 Temp = 296.6891 -PotEng = -4040.3941 E_bond = 3.4429 E_angle = 4.1999 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.0476 -E_coul = 14613.5802 E_long = -19427.6647 Press = 148.6579 -Volume = 10952.9306 -SHAKE stats (type/ave/delta) on step 408000 - 3 1.00008 3.6182e-06 - 4 109.47 0.000525972 ----------------- Step 408000 ----- CPU = 1123.7344 (sec) ---------------- -TotEng = -3316.7864 KinEng = 640.7044 Temp = 295.2514 -PotEng = -3957.4908 E_bond = 2.4000 E_angle = 5.1736 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.8000 -E_coul = 14724.6359 E_long = -19425.5003 Press = 159.8041 -Volume = 10982.5200 -SHAKE stats (type/ave/delta) on step 409000 - 3 0.999898 6.81336e-06 - 4 109.47 0.000625883 ----------------- Step 409000 ----- CPU = 1126.6573 (sec) ---------------- -TotEng = -3370.4414 KinEng = 659.3758 Temp = 303.8556 -PotEng = -4029.8172 E_bond = 0.9602 E_angle = 2.2960 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.8310 -E_coul = 14643.1401 E_long = -19427.0445 Press = -173.9817 -Volume = 10855.0572 -SHAKE stats (type/ave/delta) on step 410000 - 3 1.00004 1.08361e-05 - 4 109.47 0.00100023 ----------------- Step 410000 ----- CPU = 1129.4017 (sec) ---------------- -TotEng = -3396.7742 KinEng = 637.1589 Temp = 293.6176 -PotEng = -4033.9331 E_bond = 3.3650 E_angle = 2.5187 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.7050 -E_coul = 14621.2732 E_long = -19424.7950 Press = -157.6064 -Volume = 10931.8441 -SHAKE stats (type/ave/delta) on step 411000 - 3 1.00002 4.49458e-06 - 4 109.47 0.000574718 ----------------- Step 411000 ----- CPU = 1132.0678 (sec) ---------------- -TotEng = -3410.8765 KinEng = 651.2794 Temp = 300.1247 -PotEng = -4062.1560 E_bond = 4.7419 E_angle = 2.2658 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.2976 -E_coul = 14585.2441 E_long = -19420.7054 Press = 66.6499 -Volume = 10749.9010 -SHAKE stats (type/ave/delta) on step 412000 - 3 1.00016 1.15392e-05 - 4 109.47 0.00117203 ----------------- Step 412000 ----- CPU = 1134.6362 (sec) ---------------- -TotEng = -3406.1187 KinEng = 628.2743 Temp = 289.5234 -PotEng = -4034.3930 E_bond = 1.4203 E_angle = 4.2064 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.2168 -E_coul = 14616.6145 E_long = -19426.8511 Press = -379.8649 -Volume = 11110.4548 -SHAKE stats (type/ave/delta) on step 413000 - 3 0.999982 6.97546e-06 - 4 109.47 0.000579132 ----------------- Step 413000 ----- CPU = 1137.2052 (sec) ---------------- -TotEng = -3339.9394 KinEng = 671.7060 Temp = 309.5377 -PotEng = -4011.6454 E_bond = 1.5940 E_angle = 5.0973 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.1502 -E_coul = 14609.7780 E_long = -19422.2649 Press = 101.1116 -Volume = 11240.2735 -SHAKE stats (type/ave/delta) on step 414000 - 3 1.00005 7.13798e-06 - 4 109.47 0.000533517 ----------------- Step 414000 ----- CPU = 1139.9369 (sec) ---------------- -TotEng = -3416.5079 KinEng = 647.3905 Temp = 298.3326 -PotEng = -4063.8984 E_bond = 2.7959 E_angle = 3.9286 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.1842 -E_coul = 14600.2569 E_long = -19426.0640 Press = -208.9998 -Volume = 10708.7448 -SHAKE stats (type/ave/delta) on step 415000 - 3 0.99996 3.87748e-06 - 4 109.47 0.000368664 ----------------- Step 415000 ----- CPU = 1142.8646 (sec) ---------------- -TotEng = -3340.6533 KinEng = 659.6619 Temp = 303.9875 -PotEng = -4000.3152 E_bond = 1.8546 E_angle = 4.7029 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.3937 -E_coul = 14672.9507 E_long = -19428.2172 Press = 617.0613 -Volume = 10636.2785 -SHAKE stats (type/ave/delta) on step 416000 - 3 1.00005 4.00301e-06 - 4 109.47 0.000374207 ----------------- Step 416000 ----- CPU = 1145.8943 (sec) ---------------- -TotEng = -3374.2795 KinEng = 652.3137 Temp = 300.6013 -PotEng = -4026.5932 E_bond = 1.1129 E_angle = 5.4995 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 821.0088 -E_coul = 14573.6990 E_long = -19427.9135 Press = 1298.8224 -Volume = 10818.3767 -SHAKE stats (type/ave/delta) on step 417000 - 3 1.00016 4.49757e-06 - 4 109.47 0.000411674 ----------------- Step 417000 ----- CPU = 1148.8010 (sec) ---------------- -TotEng = -3342.9520 KinEng = 670.5122 Temp = 308.9876 -PotEng = -4013.4642 E_bond = 1.4428 E_angle = 3.5414 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.1633 -E_coul = 14623.7306 E_long = -19426.3423 Press = 653.5681 -Volume = 10857.5783 -SHAKE stats (type/ave/delta) on step 418000 - 3 1.00013 9.49803e-06 - 4 109.47 0.000744799 ----------------- Step 418000 ----- CPU = 1151.7066 (sec) ---------------- -TotEng = -3431.3397 KinEng = 617.4501 Temp = 284.5353 -PotEng = -4048.7898 E_bond = 1.3411 E_angle = 5.4925 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.4965 -E_coul = 14609.4904 E_long = -19427.6103 Press = 19.2810 -Volume = 10868.6024 -SHAKE stats (type/ave/delta) on step 419000 - 3 1.00001 9.08669e-06 - 4 109.47 0.000746642 ----------------- Step 419000 ----- CPU = 1154.6335 (sec) ---------------- -TotEng = -3425.9111 KinEng = 646.7594 Temp = 298.0417 -PotEng = -4072.6705 E_bond = 3.5924 E_angle = 4.4959 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.2709 -E_coul = 14578.0660 E_long = -19427.0957 Press = -442.0660 -Volume = 10926.0072 -SHAKE stats (type/ave/delta) on step 420000 - 3 0.999951 3.76947e-06 - 4 109.47 0.000404234 ----------------- Step 420000 ----- CPU = 1157.4688 (sec) ---------------- -TotEng = -3371.3210 KinEng = 620.8381 Temp = 286.0966 -PotEng = -3992.1591 E_bond = 1.5900 E_angle = 6.1944 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.5937 -E_coul = 14666.5423 E_long = -19425.0795 Press = 426.2987 -Volume = 10668.4878 -SHAKE stats (type/ave/delta) on step 421000 - 3 0.999962 1.00848e-05 - 4 109.47 0.000830493 ----------------- Step 421000 ----- CPU = 1160.1769 (sec) ---------------- -TotEng = -3403.1488 KinEng = 655.7663 Temp = 302.1923 -PotEng = -4058.9151 E_bond = 2.7415 E_angle = 3.1939 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.0427 -E_coul = 14586.0600 E_long = -19425.9532 Press = 754.5985 -Volume = 10567.2395 -SHAKE stats (type/ave/delta) on step 422000 - 3 0.999989 1.36509e-05 - 4 109.47 0.00152704 ----------------- Step 422000 ----- CPU = 1162.8889 (sec) ---------------- -TotEng = -3393.5817 KinEng = 638.6349 Temp = 294.2978 -PotEng = -4032.2166 E_bond = 4.0579 E_angle = 3.9247 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.1272 -E_coul = 14611.0770 E_long = -19426.4034 Press = 11.3653 -Volume = 11124.8761 -SHAKE stats (type/ave/delta) on step 423000 - 3 1.00011 6.41591e-06 - 4 109.47 0.000509213 ----------------- Step 423000 ----- CPU = 1165.5558 (sec) ---------------- -TotEng = -3308.2932 KinEng = 676.8120 Temp = 311.8907 -PotEng = -3985.1052 E_bond = 1.9128 E_angle = 3.1085 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.7374 -E_coul = 14733.7613 E_long = -19426.6252 Press = -408.2876 -Volume = 10687.2719 -SHAKE stats (type/ave/delta) on step 424000 - 3 0.999873 8.20179e-06 - 4 109.47 0.000746268 ----------------- Step 424000 ----- CPU = 1168.2763 (sec) ---------------- -TotEng = -3365.0444 KinEng = 672.4122 Temp = 309.8631 -PotEng = -4037.4566 E_bond = 0.8675 E_angle = 7.0740 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 806.5616 -E_coul = 14574.9181 E_long = -19426.8778 Press = 850.0241 -Volume = 10864.8575 -SHAKE stats (type/ave/delta) on step 425000 - 3 1.00008 9.40309e-06 - 4 109.47 0.000923295 ----------------- Step 425000 ----- CPU = 1171.0942 (sec) ---------------- -TotEng = -3351.8357 KinEng = 650.4293 Temp = 299.7329 -PotEng = -4002.2650 E_bond = 1.6989 E_angle = 4.6226 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.9863 -E_coul = 14647.8332 E_long = -19425.4060 Press = 469.5785 -Volume = 10890.6755 -SHAKE stats (type/ave/delta) on step 426000 - 3 0.999978 5.52214e-06 - 4 109.47 0.000422536 ----------------- Step 426000 ----- CPU = 1173.7420 (sec) ---------------- -TotEng = -3427.6897 KinEng = 637.8398 Temp = 293.9313 -PotEng = -4065.5294 E_bond = 2.3751 E_angle = 6.0020 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 798.2584 -E_coul = 14556.5734 E_long = -19428.7384 Press = 588.3998 -Volume = 10801.6343 -SHAKE stats (type/ave/delta) on step 427000 - 3 0.99994 3.87291e-06 - 4 109.47 0.000369259 ----------------- Step 427000 ----- CPU = 1176.3219 (sec) ---------------- -TotEng = -3372.3935 KinEng = 658.6663 Temp = 303.5287 -PotEng = -4031.0598 E_bond = 3.9028 E_angle = 2.6851 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.7848 -E_coul = 14643.5288 E_long = -19426.9613 Press = -454.7070 -Volume = 10971.2468 -SHAKE stats (type/ave/delta) on step 428000 - 3 0.999944 7.06494e-06 - 4 109.47 0.000607527 ----------------- Step 428000 ----- CPU = 1178.8959 (sec) ---------------- -TotEng = -3396.4523 KinEng = 626.1929 Temp = 288.5642 -PotEng = -4022.6451 E_bond = 2.0182 E_angle = 3.6248 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.1183 -E_coul = 14656.4541 E_long = -19425.8605 Press = -614.9366 -Volume = 11173.7490 -SHAKE stats (type/ave/delta) on step 429000 - 3 0.999971 3.77781e-06 - 4 109.47 0.000349605 ----------------- Step 429000 ----- CPU = 1181.7505 (sec) ---------------- -TotEng = -3375.3571 KinEng = 672.3950 Temp = 309.8552 -PotEng = -4047.7521 E_bond = 2.0961 E_angle = 6.3693 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.9529 -E_coul = 14597.6244 E_long = -19428.7948 Press = 518.3439 -Volume = 10714.0520 -SHAKE stats (type/ave/delta) on step 430000 - 3 0.999983 3.47568e-06 - 4 109.47 0.000383346 ----------------- Step 430000 ----- CPU = 1184.6405 (sec) ---------------- -TotEng = -3407.2413 KinEng = 661.7490 Temp = 304.9493 -PotEng = -4068.9904 E_bond = 1.8033 E_angle = 5.0003 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.8728 -E_coul = 14655.5014 E_long = -19426.1682 Press = -1833.8659 -Volume = 10754.2847 -SHAKE stats (type/ave/delta) on step 431000 - 3 0.999981 4.68904e-06 - 4 109.47 0.000414534 ----------------- Step 431000 ----- CPU = 1187.6624 (sec) ---------------- -TotEng = -3351.7183 KinEng = 647.7628 Temp = 298.5041 -PotEng = -3999.4810 E_bond = 2.7292 E_angle = 3.0149 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.0634 -E_coul = 14688.9404 E_long = -19427.2289 Press = -583.8676 -Volume = 10997.3071 -SHAKE stats (type/ave/delta) on step 432000 - 3 0.999949 4.09241e-06 - 4 109.47 0.000575814 ----------------- Step 432000 ----- CPU = 1190.7717 (sec) ---------------- -TotEng = -3399.4752 KinEng = 650.4416 Temp = 299.7386 -PotEng = -4049.9168 E_bond = 3.6025 E_angle = 2.5251 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.0247 -E_coul = 14626.4963 E_long = -19427.5654 Press = -163.5352 -Volume = 10701.8898 -SHAKE stats (type/ave/delta) on step 433000 - 3 1.00007 7.6633e-06 - 4 109.47 0.000521274 ----------------- Step 433000 ----- CPU = 1193.6315 (sec) ---------------- -TotEng = -3387.4099 KinEng = 648.8605 Temp = 299.0100 -PotEng = -4036.2704 E_bond = 3.1625 E_angle = 4.8401 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.4286 -E_coul = 14610.7252 E_long = -19426.4267 Press = 91.1607 -Volume = 10892.7493 -SHAKE stats (type/ave/delta) on step 434000 - 3 0.999976 1.58964e-05 - 4 109.47 0.00146243 ----------------- Step 434000 ----- CPU = 1196.4168 (sec) ---------------- -TotEng = -3385.1892 KinEng = 637.0178 Temp = 293.5526 -PotEng = -4022.2070 E_bond = 1.8442 E_angle = 3.7186 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.9408 -E_coul = 14649.6415 E_long = -19425.3520 Press = -446.4748 -Volume = 10902.6280 -SHAKE stats (type/ave/delta) on step 435000 - 3 0.999958 4.46774e-06 - 4 109.47 0.000400525 ----------------- Step 435000 ----- CPU = 1199.1915 (sec) ---------------- -TotEng = -3344.1352 KinEng = 690.0029 Temp = 317.9693 -PotEng = -4034.1381 E_bond = 1.7545 E_angle = 6.1166 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.5869 -E_coul = 14624.8583 E_long = -19426.4545 Press = 578.1266 -Volume = 10514.2774 -SHAKE stats (type/ave/delta) on step 436000 - 3 1.00001 9.87247e-06 - 4 109.47 0.000906404 ----------------- Step 436000 ----- CPU = 1201.9004 (sec) ---------------- -TotEng = -3393.9524 KinEng = 636.5416 Temp = 293.3331 -PotEng = -4030.4940 E_bond = 2.2815 E_angle = 5.6825 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.1708 -E_coul = 14658.8368 E_long = -19426.4657 Press = -410.1921 -Volume = 10713.5735 -SHAKE stats (type/ave/delta) on step 437000 - 3 1.00002 4.32345e-06 - 4 109.47 0.000347947 ----------------- Step 437000 ----- CPU = 1204.6302 (sec) ---------------- -TotEng = -3336.8317 KinEng = 651.8648 Temp = 300.3944 -PotEng = -3988.6964 E_bond = 2.3275 E_angle = 3.1453 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.6843 -E_coul = 14689.5207 E_long = -19427.3742 Press = -192.6094 -Volume = 11030.8137 -SHAKE stats (type/ave/delta) on step 438000 - 3 0.999884 6.87088e-06 - 4 109.47 0.000780369 ----------------- Step 438000 ----- CPU = 1207.3632 (sec) ---------------- -TotEng = -3382.2617 KinEng = 656.1945 Temp = 302.3896 -PotEng = -4038.4562 E_bond = 2.5859 E_angle = 3.8253 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.5006 -E_coul = 14614.5867 E_long = -19425.9546 Press = -215.8334 -Volume = 11098.0224 -SHAKE stats (type/ave/delta) on step 439000 - 3 0.99998 1.01443e-05 - 4 109.47 0.000805155 ----------------- Step 439000 ----- CPU = 1210.0495 (sec) ---------------- -TotEng = -3344.9533 KinEng = 645.7152 Temp = 297.5606 -PotEng = -3990.6685 E_bond = 1.5446 E_angle = 5.2490 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.8496 -E_coul = 14690.5717 E_long = -19423.8834 Press = -174.9800 -Volume = 10984.8349 -SHAKE stats (type/ave/delta) on step 440000 - 3 1 5.69116e-06 - 4 109.47 0.000534007 ----------------- Step 440000 ----- CPU = 1212.7895 (sec) ---------------- -TotEng = -3380.6713 KinEng = 637.4488 Temp = 293.7512 -PotEng = -4018.1202 E_bond = 1.0559 E_angle = 8.5244 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.1189 -E_coul = 14662.1073 E_long = -19427.9268 Press = -408.0173 -Volume = 10887.3726 -SHAKE stats (type/ave/delta) on step 441000 - 3 1.00002 4.45656e-06 - 4 109.47 0.000427103 ----------------- Step 441000 ----- CPU = 1215.5668 (sec) ---------------- -TotEng = -3399.3282 KinEng = 648.3594 Temp = 298.7791 -PotEng = -4047.6877 E_bond = 1.2100 E_angle = 3.8359 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.0469 -E_coul = 14636.2986 E_long = -19426.0791 Press = -285.3601 -Volume = 10763.0153 -SHAKE stats (type/ave/delta) on step 442000 - 3 0.999907 1.30592e-05 - 4 109.47 0.00112904 ----------------- Step 442000 ----- CPU = 1218.3018 (sec) ---------------- -TotEng = -3376.6666 KinEng = 641.2364 Temp = 295.4966 -PotEng = -4017.9030 E_bond = 3.1611 E_angle = 2.7207 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.0067 -E_coul = 14657.3493 E_long = -19427.1407 Press = -661.7095 -Volume = 11034.4777 -SHAKE stats (type/ave/delta) on step 443000 - 3 0.999925 4.69766e-06 - 4 109.47 0.000423703 ----------------- Step 443000 ----- CPU = 1221.1671 (sec) ---------------- -TotEng = -3350.1448 KinEng = 681.1834 Temp = 313.9051 -PotEng = -4031.3282 E_bond = 2.4164 E_angle = 4.3387 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.0623 -E_coul = 14645.0413 E_long = -19425.1869 Press = -1053.2139 -Volume = 11073.5865 -SHAKE stats (type/ave/delta) on step 444000 - 3 0.999924 4.77268e-06 - 4 109.47 0.000404838 ----------------- Step 444000 ----- CPU = 1223.8838 (sec) ---------------- -TotEng = -3382.2952 KinEng = 649.7888 Temp = 299.4377 -PotEng = -4032.0840 E_bond = 0.7156 E_angle = 5.1606 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.8557 -E_coul = 14620.0421 E_long = -19426.8579 Press = 209.1591 -Volume = 10797.2016 -SHAKE stats (type/ave/delta) on step 445000 - 3 1.00005 3.95971e-06 - 4 109.47 0.000366556 ----------------- Step 445000 ----- CPU = 1226.5864 (sec) ---------------- -TotEng = -3415.2153 KinEng = 623.0563 Temp = 287.1188 -PotEng = -4038.2715 E_bond = 1.2670 E_angle = 1.6787 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.4162 -E_coul = 14607.2590 E_long = -19425.8924 Press = 217.3108 -Volume = 10906.2018 -SHAKE stats (type/ave/delta) on step 446000 - 3 0.999935 1.0657e-05 - 4 109.47 0.00084951 ----------------- Step 446000 ----- CPU = 1229.3162 (sec) ---------------- -TotEng = -3373.8579 KinEng = 650.0364 Temp = 299.5519 -PotEng = -4023.8943 E_bond = 2.0250 E_angle = 5.1402 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.4503 -E_coul = 14605.2498 E_long = -19427.7596 Press = 1093.6027 -Volume = 10734.1948 -SHAKE stats (type/ave/delta) on step 447000 - 3 0.99993 4.52491e-06 - 4 109.47 0.000435138 ----------------- Step 447000 ----- CPU = 1232.1044 (sec) ---------------- -TotEng = -3390.5783 KinEng = 659.9510 Temp = 304.1207 -PotEng = -4050.5293 E_bond = 0.7728 E_angle = 6.7609 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.3816 -E_coul = 14578.4605 E_long = -19425.9051 Press = 502.8023 -Volume = 10912.1445 -SHAKE stats (type/ave/delta) on step 448000 - 3 1.00007 1.80672e-05 - 4 109.47 0.00172295 ----------------- Step 448000 ----- CPU = 1234.8311 (sec) ---------------- -TotEng = -3326.0864 KinEng = 664.9899 Temp = 306.4428 -PotEng = -3991.0763 E_bond = 2.3900 E_angle = 2.9948 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.1046 -E_coul = 14647.2805 E_long = -19422.8461 Press = 899.7020 -Volume = 10863.2008 -SHAKE stats (type/ave/delta) on step 449000 - 3 0.99995 7.28477e-06 - 4 109.47 0.000539075 ----------------- Step 449000 ----- CPU = 1237.5255 (sec) ---------------- -TotEng = -3408.5352 KinEng = 634.9509 Temp = 292.6001 -PotEng = -4043.4861 E_bond = 3.1430 E_angle = 2.7214 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.0191 -E_coul = 14650.4890 E_long = -19422.8586 Press = -1102.4280 -Volume = 11002.6622 -SHAKE stats (type/ave/delta) on step 450000 - 3 1.00001 7.69069e-06 - 4 109.47 0.000659633 ----------------- Step 450000 ----- CPU = 1240.2373 (sec) ---------------- -TotEng = -3407.0561 KinEng = 629.1043 Temp = 289.9058 -PotEng = -4036.1604 E_bond = 0.7528 E_angle = 2.2023 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.8774 -E_coul = 14653.4332 E_long = -19427.4260 Press = -411.9759 -Volume = 10891.3485 -SHAKE stats (type/ave/delta) on step 451000 - 3 0.999937 4.65652e-06 - 4 109.47 0.00044201 ----------------- Step 451000 ----- CPU = 1242.8345 (sec) ---------------- -TotEng = -3344.0011 KinEng = 644.6704 Temp = 297.0791 -PotEng = -3988.6715 E_bond = 2.0443 E_angle = 3.5342 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.3293 -E_coul = 14726.7553 E_long = -19426.3345 Press = -374.5991 -Volume = 10761.6267 -SHAKE stats (type/ave/delta) on step 452000 - 3 0.999949 4.21012e-06 - 4 109.47 0.000424697 ----------------- Step 452000 ----- CPU = 1245.6768 (sec) ---------------- -TotEng = -3421.8005 KinEng = 658.7692 Temp = 303.5761 -PotEng = -4080.5697 E_bond = 1.5004 E_angle = 2.6448 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 889.8308 -E_coul = 14450.8555 E_long = -19425.4012 Press = 2629.5592 -Volume = 10641.9093 -SHAKE stats (type/ave/delta) on step 453000 - 3 1.00007 6.15939e-06 - 4 109.47 0.000563379 ----------------- Step 453000 ----- CPU = 1248.5657 (sec) ---------------- -TotEng = -3402.9584 KinEng = 629.5037 Temp = 290.0899 -PotEng = -4032.4621 E_bond = 1.6011 E_angle = 3.4217 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.2027 -E_coul = 14629.2118 E_long = -19425.8994 Press = -265.2765 -Volume = 10916.7159 -SHAKE stats (type/ave/delta) on step 454000 - 3 1.00006 5.95588e-06 - 4 109.47 0.000473074 ----------------- Step 454000 ----- CPU = 1251.5774 (sec) ---------------- -TotEng = -3394.2036 KinEng = 642.0007 Temp = 295.8488 -PotEng = -4036.2043 E_bond = 3.8373 E_angle = 4.3490 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 809.7428 -E_coul = 14573.8356 E_long = -19427.9690 Press = 438.4573 -Volume = 10951.7375 -SHAKE stats (type/ave/delta) on step 455000 - 3 1.00002 7.171e-06 - 4 109.47 0.000565504 ----------------- Step 455000 ----- CPU = 1254.2324 (sec) ---------------- -TotEng = -3420.6164 KinEng = 637.8621 Temp = 293.9416 -PotEng = -4058.4784 E_bond = 2.4594 E_angle = 1.2854 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.2975 -E_coul = 14571.6854 E_long = -19428.2062 Press = 799.0307 -Volume = 10839.4927 -SHAKE stats (type/ave/delta) on step 456000 - 3 0.999992 5.15235e-06 - 4 109.47 0.000406181 ----------------- Step 456000 ----- CPU = 1256.8426 (sec) ---------------- -TotEng = -3307.0847 KinEng = 683.2843 Temp = 314.8732 -PotEng = -3990.3690 E_bond = 4.4788 E_angle = 2.0504 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.4928 -E_coul = 14674.7251 E_long = -19428.1162 Press = 985.5431 -Volume = 10646.6861 -SHAKE stats (type/ave/delta) on step 457000 - 3 1.00018 8.87223e-06 - 4 109.47 0.000819468 ----------------- Step 457000 ----- CPU = 1259.5143 (sec) ---------------- -TotEng = -3403.4832 KinEng = 660.7235 Temp = 304.4767 -PotEng = -4064.2067 E_bond = 3.6228 E_angle = 2.8583 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.2504 -E_coul = 14597.5098 E_long = -19429.4480 Press = -508.3919 -Volume = 10933.8952 -SHAKE stats (type/ave/delta) on step 458000 - 3 0.999985 6.27577e-06 - 4 109.47 0.000637161 ----------------- Step 458000 ----- CPU = 1262.1650 (sec) ---------------- -TotEng = -3349.4770 KinEng = 637.3972 Temp = 293.7274 -PotEng = -3986.8742 E_bond = 0.9653 E_angle = 3.0952 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.1165 -E_coul = 14687.2178 E_long = -19426.2690 Press = -97.4271 -Volume = 11203.8392 -SHAKE stats (type/ave/delta) on step 459000 - 3 1.00002 7.00263e-06 - 4 109.47 0.000764753 ----------------- Step 459000 ----- CPU = 1264.8910 (sec) ---------------- -TotEng = -3329.7475 KinEng = 637.3712 Temp = 293.7154 -PotEng = -3967.1187 E_bond = 2.2941 E_angle = 4.0708 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 687.1471 -E_coul = 14766.3340 E_long = -19426.9647 Press = -747.8977 -Volume = 10947.2084 -SHAKE stats (type/ave/delta) on step 460000 - 3 0.999944 4.24894e-06 - 4 109.47 0.000426562 ----------------- Step 460000 ----- CPU = 1267.5737 (sec) ---------------- -TotEng = -3422.0679 KinEng = 632.4866 Temp = 291.4645 -PotEng = -4054.5545 E_bond = 1.2285 E_angle = 2.4520 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.6340 -E_coul = 14631.2351 E_long = -19426.1041 Press = -1284.9562 -Volume = 11022.3015 -SHAKE stats (type/ave/delta) on step 461000 - 3 1.00007 1.08028e-05 - 4 109.47 0.00082717 ----------------- Step 461000 ----- CPU = 1270.2710 (sec) ---------------- -TotEng = -3382.9200 KinEng = 648.9712 Temp = 299.0610 -PotEng = -4031.8912 E_bond = 2.1619 E_angle = 1.8508 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 847.3031 -E_coul = 14544.3727 E_long = -19427.5797 Press = 1802.6984 -Volume = 10791.6797 -SHAKE stats (type/ave/delta) on step 462000 - 3 1.00008 6.03236e-06 - 4 109.47 0.000496801 ----------------- Step 462000 ----- CPU = 1272.9435 (sec) ---------------- -TotEng = -3404.1814 KinEng = 643.3062 Temp = 296.4504 -PotEng = -4047.4876 E_bond = 3.2119 E_angle = 1.7750 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.0483 -E_coul = 14622.8906 E_long = -19426.4134 Press = 47.2144 -Volume = 10789.7167 -SHAKE stats (type/ave/delta) on step 463000 - 3 0.99992 6.68542e-06 - 4 109.47 0.000509178 ----------------- Step 463000 ----- CPU = 1275.7103 (sec) ---------------- -TotEng = -3334.2336 KinEng = 674.2871 Temp = 310.7271 -PotEng = -4008.5207 E_bond = 3.5396 E_angle = 4.6459 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.9109 -E_coul = 14679.9061 E_long = -19428.5233 Press = 411.5182 -Volume = 10650.4483 -SHAKE stats (type/ave/delta) on step 464000 - 3 1.00008 4.0605e-06 - 4 109.47 0.000419903 ----------------- Step 464000 ----- CPU = 1278.4842 (sec) ---------------- -TotEng = -3405.4414 KinEng = 654.9062 Temp = 301.7960 -PotEng = -4060.3476 E_bond = 3.3787 E_angle = 1.6098 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.0860 -E_coul = 14570.4410 E_long = -19425.8632 Press = 40.4287 -Volume = 10842.6872 -SHAKE stats (type/ave/delta) on step 465000 - 3 1.00009 4.06695e-06 - 4 109.47 0.000363508 ----------------- Step 465000 ----- CPU = 1281.3350 (sec) ---------------- -TotEng = -3347.4485 KinEng = 674.2574 Temp = 310.7134 -PotEng = -4021.7059 E_bond = 2.8228 E_angle = 5.2455 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.6893 -E_coul = 14635.9539 E_long = -19426.4173 Press = -21.3445 -Volume = 11022.0711 -SHAKE stats (type/ave/delta) on step 466000 - 3 0.999922 1.08534e-05 - 4 109.47 0.000973462 ----------------- Step 466000 ----- CPU = 1283.9790 (sec) ---------------- -TotEng = -3358.7933 KinEng = 642.8651 Temp = 296.2471 -PotEng = -4001.6584 E_bond = 3.8598 E_angle = 3.1664 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.5190 -E_coul = 14662.4218 E_long = -19427.6254 Press = 178.6400 -Volume = 11265.3417 -SHAKE stats (type/ave/delta) on step 467000 - 3 1.00005 4.37492e-06 - 4 109.47 0.000368255 ----------------- Step 467000 ----- CPU = 1286.6802 (sec) ---------------- -TotEng = -3354.1956 KinEng = 659.4422 Temp = 303.8862 -PotEng = -4013.6378 E_bond = 1.3183 E_angle = 1.9665 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 816.8780 -E_coul = 14590.7063 E_long = -19424.5069 Press = 1244.5633 -Volume = 10899.4936 -SHAKE stats (type/ave/delta) on step 468000 - 3 1.00002 1.28395e-05 - 4 109.47 0.00122192 ----------------- Step 468000 ----- CPU = 1289.4574 (sec) ---------------- -TotEng = -3388.3497 KinEng = 613.8577 Temp = 282.8799 -PotEng = -4002.2074 E_bond = 3.4614 E_angle = 3.7185 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.2727 -E_coul = 14662.1224 E_long = -19425.7824 Press = -136.0926 -Volume = 10766.3137 -SHAKE stats (type/ave/delta) on step 469000 - 3 1.00003 3.52397e-06 - 4 109.47 0.000373793 ----------------- Step 469000 ----- CPU = 1292.2016 (sec) ---------------- -TotEng = -3383.3008 KinEng = 661.8618 Temp = 305.0013 -PotEng = -4045.1626 E_bond = 2.5448 E_angle = 2.7559 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.7299 -E_coul = 14654.5739 E_long = -19426.7671 Press = -455.5290 -Volume = 10670.5883 -SHAKE stats (type/ave/delta) on step 470000 - 3 1.00011 5.23445e-06 - 4 109.47 0.000412208 ----------------- Step 470000 ----- CPU = 1295.0332 (sec) ---------------- -TotEng = -3381.9191 KinEng = 658.2031 Temp = 303.3153 -PotEng = -4040.1222 E_bond = 2.3873 E_angle = 6.3052 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.8489 -E_coul = 14597.5052 E_long = -19429.1688 Press = 656.1713 -Volume = 10893.9306 -SHAKE stats (type/ave/delta) on step 471000 - 3 1.00002 4.71115e-06 - 4 109.47 0.000414967 ----------------- Step 471000 ----- CPU = 1298.0313 (sec) ---------------- -TotEng = -3414.1194 KinEng = 644.1703 Temp = 296.8486 -PotEng = -4058.2898 E_bond = 0.9361 E_angle = 5.3974 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.7782 -E_coul = 14624.7424 E_long = -19425.1439 Press = -628.1363 -Volume = 10755.9907 -SHAKE stats (type/ave/delta) on step 472000 - 3 0.999929 8.05713e-06 - 4 109.47 0.000702989 ----------------- Step 472000 ----- CPU = 1300.9916 (sec) ---------------- -TotEng = -3418.5159 KinEng = 674.0378 Temp = 310.6123 -PotEng = -4092.5538 E_bond = 1.8667 E_angle = 3.5698 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.4768 -E_coul = 14556.2352 E_long = -19426.7022 Press = -273.4578 -Volume = 10714.5083 -SHAKE stats (type/ave/delta) on step 473000 - 3 0.999967 5.3483e-06 - 4 109.47 0.00051492 ----------------- Step 473000 ----- CPU = 1303.9230 (sec) ---------------- -TotEng = -3333.8152 KinEng = 656.1981 Temp = 302.3913 -PotEng = -3990.0133 E_bond = 4.1397 E_angle = 2.7435 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.5167 -E_coul = 14718.1449 E_long = -19425.5581 Press = -319.3595 -Volume = 10752.1794 -SHAKE stats (type/ave/delta) on step 474000 - 3 1.00004 6.8268e-06 - 4 109.47 0.0007875 ----------------- Step 474000 ----- CPU = 1307.0155 (sec) ---------------- -TotEng = -3375.7834 KinEng = 660.0651 Temp = 304.1733 -PotEng = -4035.8485 E_bond = 2.4699 E_angle = 2.4410 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.9279 -E_coul = 14640.5664 E_long = -19427.2538 Press = -473.0483 -Volume = 10966.3438 -SHAKE stats (type/ave/delta) on step 475000 - 3 0.999965 3.79439e-06 - 4 109.47 0.000375007 ----------------- Step 475000 ----- CPU = 1309.7438 (sec) ---------------- -TotEng = -3380.2553 KinEng = 655.1617 Temp = 301.9137 -PotEng = -4035.4171 E_bond = 2.7430 E_angle = 1.7180 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.9481 -E_coul = 14634.6581 E_long = -19424.4843 Press = -597.6338 -Volume = 10818.7465 -SHAKE stats (type/ave/delta) on step 476000 - 3 1.00006 3.44422e-06 - 4 109.47 0.000362425 ----------------- Step 476000 ----- CPU = 1312.5414 (sec) ---------------- -TotEng = -3399.8718 KinEng = 653.2382 Temp = 301.0273 -PotEng = -4053.1100 E_bond = 1.6429 E_angle = 4.0696 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.2295 -E_coul = 14627.5069 E_long = -19427.5588 Press = -779.4511 -Volume = 10968.8394 -SHAKE stats (type/ave/delta) on step 477000 - 3 1.00001 6.09557e-06 - 4 109.47 0.000601217 ----------------- Step 477000 ----- CPU = 1315.3887 (sec) ---------------- -TotEng = -3341.0303 KinEng = 637.2434 Temp = 293.6565 -PotEng = -3978.2737 E_bond = 1.5134 E_angle = 2.6090 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.0737 -E_coul = 14670.0462 E_long = -19425.5161 Press = 1061.5611 -Volume = 10855.3593 -SHAKE stats (type/ave/delta) on step 478000 - 3 0.999892 1.141e-05 - 4 109.47 0.000671791 ----------------- Step 478000 ----- CPU = 1318.1490 (sec) ---------------- -TotEng = -3464.4657 KinEng = 611.8064 Temp = 281.9346 -PotEng = -4076.2721 E_bond = 2.4393 E_angle = 2.4411 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.8967 -E_coul = 14626.4735 E_long = -19429.5226 Press = -1473.9667 -Volume = 10916.0514 -SHAKE stats (type/ave/delta) on step 479000 - 3 1.00003 7.37422e-06 - 4 109.47 0.000710607 ----------------- Step 479000 ----- CPU = 1320.9095 (sec) ---------------- -TotEng = -3449.9834 KinEng = 639.5945 Temp = 294.7400 -PotEng = -4089.5779 E_bond = 1.2513 E_angle = 4.2478 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.0287 -E_coul = 14543.1981 E_long = -19427.3038 Press = 746.6699 -Volume = 10469.6872 -SHAKE stats (type/ave/delta) on step 480000 - 3 0.999936 6.63997e-06 - 4 109.47 0.000554753 ----------------- Step 480000 ----- CPU = 1323.7636 (sec) ---------------- -TotEng = -3380.6833 KinEng = 669.4842 Temp = 308.5138 -PotEng = -4050.1675 E_bond = 1.1884 E_angle = 3.1318 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.5505 -E_coul = 14624.8351 E_long = -19424.8733 Press = 77.2569 -Volume = 10605.6330 -SHAKE stats (type/ave/delta) on step 481000 - 3 0.999936 5.50653e-06 - 4 109.47 0.000522727 ----------------- Step 481000 ----- CPU = 1326.7801 (sec) ---------------- -TotEng = -3416.0873 KinEng = 633.9288 Temp = 292.1291 -PotEng = -4050.0161 E_bond = 1.1769 E_angle = 3.5331 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.1901 -E_coul = 14626.4983 E_long = -19423.4145 Press = -865.4825 -Volume = 10935.4028 -SHAKE stats (type/ave/delta) on step 482000 - 3 0.999936 4.16667e-06 - 4 109.47 0.000378176 ----------------- Step 482000 ----- CPU = 1329.8222 (sec) ---------------- -TotEng = -3321.3969 KinEng = 683.7797 Temp = 315.1016 -PotEng = -4005.1767 E_bond = 2.6623 E_angle = 3.0801 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.0642 -E_coul = 14649.7080 E_long = -19425.6913 Press = 554.1662 -Volume = 10759.0355 -SHAKE stats (type/ave/delta) on step 483000 - 3 1.00007 6.62841e-06 - 4 109.47 0.000809212 ----------------- Step 483000 ----- CPU = 1332.5332 (sec) ---------------- -TotEng = -3373.8251 KinEng = 657.7321 Temp = 303.0982 -PotEng = -4031.5572 E_bond = 1.3813 E_angle = 2.9111 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.5679 -E_coul = 14645.0470 E_long = -19426.4644 Press = -241.7538 -Volume = 10650.3139 -SHAKE stats (type/ave/delta) on step 484000 - 3 0.999951 9.54319e-06 - 4 109.47 0.000714038 ----------------- Step 484000 ----- CPU = 1335.2157 (sec) ---------------- -TotEng = -3341.4026 KinEng = 659.6163 Temp = 303.9665 -PotEng = -4001.0189 E_bond = 1.9687 E_angle = 2.3398 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.8628 -E_coul = 14645.8861 E_long = -19425.0763 Press = 736.5356 -Volume = 11023.0913 -SHAKE stats (type/ave/delta) on step 485000 - 3 0.999973 4.89471e-06 - 4 109.47 0.000385405 ----------------- Step 485000 ----- CPU = 1337.8627 (sec) ---------------- -TotEng = -3414.4550 KinEng = 656.3872 Temp = 302.4784 -PotEng = -4070.8422 E_bond = 1.8112 E_angle = 3.0913 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.2533 -E_coul = 14561.7165 E_long = -19425.7145 Press = 401.8766 -Volume = 10849.2406 -SHAKE stats (type/ave/delta) on step 486000 - 3 1.00012 3.8191e-06 - 4 109.47 0.000391121 ----------------- Step 486000 ----- CPU = 1340.6536 (sec) ---------------- -TotEng = -3340.6923 KinEng = 694.1162 Temp = 319.8648 -PotEng = -4034.8085 E_bond = 2.4807 E_angle = 3.2218 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.3733 -E_coul = 14649.1787 E_long = -19425.0630 Press = -885.2432 -Volume = 11024.0738 -SHAKE stats (type/ave/delta) on step 487000 - 3 0.999944 5.55259e-06 - 4 109.47 0.00053257 ----------------- Step 487000 ----- CPU = 1343.5674 (sec) ---------------- -TotEng = -3430.0600 KinEng = 630.1222 Temp = 290.3749 -PotEng = -4060.1822 E_bond = 1.4462 E_angle = 2.4196 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.5180 -E_coul = 14620.9760 E_long = -19427.5420 Press = -391.2759 -Volume = 10904.8031 -SHAKE stats (type/ave/delta) on step 488000 - 3 0.999937 1.0558e-05 - 4 109.47 0.00103529 ----------------- Step 488000 ----- CPU = 1346.6931 (sec) ---------------- -TotEng = -3391.7416 KinEng = 634.3437 Temp = 292.3203 -PotEng = -4026.0853 E_bond = 1.0806 E_angle = 6.7043 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.3740 -E_coul = 14682.8222 E_long = -19426.0663 Press = -830.9454 -Volume = 10773.4083 -SHAKE stats (type/ave/delta) on step 489000 - 3 0.999939 5.50083e-06 - 4 109.47 0.000498424 ----------------- Step 489000 ----- CPU = 1349.6988 (sec) ---------------- -TotEng = -3346.7599 KinEng = 654.7382 Temp = 301.7185 -PotEng = -4001.4981 E_bond = 1.4275 E_angle = 2.1142 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.9916 -E_coul = 14702.4651 E_long = -19427.4965 Press = -478.1382 -Volume = 11003.6356 -SHAKE stats (type/ave/delta) on step 490000 - 3 1.00008 9.51893e-06 - 4 109.47 0.000776756 ----------------- Step 490000 ----- CPU = 1352.7924 (sec) ---------------- -TotEng = -3397.6531 KinEng = 653.4722 Temp = 301.1352 -PotEng = -4051.1253 E_bond = 2.1535 E_angle = 2.8792 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.5774 -E_coul = 14640.9367 E_long = -19428.6720 Press = -1159.7899 -Volume = 10972.8281 -SHAKE stats (type/ave/delta) on step 491000 - 3 1.00008 4.67908e-06 - 4 109.47 0.000342482 ----------------- Step 491000 ----- CPU = 1355.8057 (sec) ---------------- -TotEng = -3370.7433 KinEng = 621.4479 Temp = 286.3776 -PotEng = -3992.1912 E_bond = 0.7180 E_angle = 2.5447 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.0806 -E_coul = 14733.4924 E_long = -19428.0269 Press = -850.6734 -Volume = 10917.7261 -SHAKE stats (type/ave/delta) on step 492000 - 3 0.999936 9.55514e-06 - 4 109.47 0.000911495 ----------------- Step 492000 ----- CPU = 1358.5877 (sec) ---------------- -TotEng = -3431.5787 KinEng = 615.8479 Temp = 283.7970 -PotEng = -4047.4267 E_bond = 2.8349 E_angle = 2.8845 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.9735 -E_coul = 14659.0263 E_long = -19426.1459 Press = -1173.9785 -Volume = 11037.2253 -SHAKE stats (type/ave/delta) on step 493000 - 3 1.00001 8.76522e-06 - 4 109.47 0.000917582 ----------------- Step 493000 ----- CPU = 1361.4447 (sec) ---------------- -TotEng = -3393.8664 KinEng = 642.2789 Temp = 295.9770 -PotEng = -4036.1453 E_bond = 0.5420 E_angle = 3.0515 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.0273 -E_coul = 14592.0774 E_long = -19427.8434 Press = 679.5246 -Volume = 10840.6682 -SHAKE stats (type/ave/delta) on step 494000 - 3 0.999951 6.30514e-06 - 4 109.47 0.000489882 ----------------- Step 494000 ----- CPU = 1364.1329 (sec) ---------------- -TotEng = -3380.9191 KinEng = 627.2962 Temp = 289.0726 -PotEng = -4008.2153 E_bond = 1.9499 E_angle = 2.4317 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.6228 -E_coul = 14679.4617 E_long = -19428.6815 Press = -268.2728 -Volume = 10669.2914 -SHAKE stats (type/ave/delta) on step 495000 - 3 1.00014 1.09278e-05 - 4 109.47 0.00129718 ----------------- Step 495000 ----- CPU = 1366.8057 (sec) ---------------- -TotEng = -3393.8961 KinEng = 645.5614 Temp = 297.4897 -PotEng = -4039.4575 E_bond = 1.3809 E_angle = 2.6414 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.4329 -E_coul = 14666.7236 E_long = -19426.6363 Press = -757.6461 -Volume = 10904.9447 -SHAKE stats (type/ave/delta) on step 496000 - 3 1.00002 1.00812e-05 - 4 109.47 0.00115013 ----------------- Step 496000 ----- CPU = 1369.4133 (sec) ---------------- -TotEng = -3335.6187 KinEng = 638.2072 Temp = 294.1007 -PotEng = -3973.8259 E_bond = 1.0784 E_angle = 1.9941 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.1304 -E_coul = 14693.6561 E_long = -19425.6848 Press = 480.1427 -Volume = 10906.8945 -SHAKE stats (type/ave/delta) on step 497000 - 3 0.999873 4.10908e-06 - 4 109.47 0.000388966 ----------------- Step 497000 ----- CPU = 1372.1977 (sec) ---------------- -TotEng = -3428.7071 KinEng = 601.5979 Temp = 277.2303 -PotEng = -4030.3050 E_bond = 2.1965 E_angle = 1.7402 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.8552 -E_coul = 14655.0790 E_long = -19424.1759 Press = -458.5693 -Volume = 10892.2646 -SHAKE stats (type/ave/delta) on step 498000 - 3 1.00002 7.2456e-06 - 4 109.47 0.000704133 ----------------- Step 498000 ----- CPU = 1375.0195 (sec) ---------------- -TotEng = -3349.6756 KinEng = 655.0028 Temp = 301.8405 -PotEng = -4004.6784 E_bond = 2.8323 E_angle = 1.7738 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.0615 -E_coul = 14674.8374 E_long = -19427.1835 Press = -360.0409 -Volume = 10871.1798 -SHAKE stats (type/ave/delta) on step 499000 - 3 1.00005 4.78297e-06 - 4 109.47 0.000463592 ----------------- Step 499000 ----- CPU = 1377.7161 (sec) ---------------- -TotEng = -3340.2474 KinEng = 683.2968 Temp = 314.8790 -PotEng = -4023.5442 E_bond = 2.1997 E_angle = 1.8226 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.0287 -E_coul = 14671.9803 E_long = -19425.5755 Press = -62.9603 -Volume = 10784.4929 -SHAKE stats (type/ave/delta) on step 500000 - 3 1.00008 7.58475e-06 - 4 109.47 0.000562023 ----------------- Step 500000 ----- CPU = 1380.2352 (sec) ---------------- -TotEng = -3450.0556 KinEng = 609.8802 Temp = 281.0469 -PotEng = -4059.9359 E_bond = 2.4813 E_angle = 2.1930 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.8792 -E_coul = 14600.7492 E_long = -19425.2385 Press = -396.3974 -Volume = 10843.3823 -Loop time of 1380.24 on 8 procs for 500000 steps with 1089 atoms +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 4 4 4 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair lj/cut/coul/long, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (2) pair lj/cut/coul/long/soft, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) neighbor class addition, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +SHAKE stats (type/ave/delta/count) on step 0 + 3 2.00028 1.46541e-05 1080 + 4 328.410 0.00116365 360 +Per MPI rank memory allocation (min/avg/max) = 17.77 | 17.77 | 17.78 Mbytes +Step CPU TotEng KinEng PotEng E_vdwl E_coul E_long Temp Press Volume Density + 0 0 -3405.6879 622.03173 -4027.7196 688.99195 17656.362 -22377.994 286.64664 -1094.2654 10900.9 1.0019436 + 1000 2.2731308 -3467.3221 633.82522 -4101.1473 759.19854 17513.563 -22377.219 292.08135 -401.27276 10734.566 1.0174689 + 2000 5.7038822 -3414.975 619.74881 -4034.7238 759.64095 17577.621 -22379.357 285.59462 -78.111573 10872.304 1.0045788 + 3000 9.3728365 -3362.5948 644.89223 -4007.487 803.93469 17559.986 -22376.079 297.18129 1645.683 10661.144 1.0244761 + 4000 13.037445 -3369.8593 659.49006 -4029.3494 763.82554 17577.304 -22375.205 303.90831 6.0700575 10897.603 1.0022467 + 5000 15.682758 -3429.4252 638.56874 -4067.994 720.11971 17588.797 -22381.759 294.26728 -718.44595 10540.756 1.0361768 + 6000 19.152714 -3338.8234 673.93823 -4012.7616 758.79665 17600.67 -22376.372 310.56636 504.99298 10849.859 1.006657 + 7000 22.641887 -3412.6728 662.98689 -4075.6597 791.7409 17506.421 -22375.596 305.51973 512.79684 10843.292 1.0072667 + 8000 26.306413 -3282.3745 680.93766 -3963.3122 726.04595 17681.048 -22374.156 313.79186 -84.221535 10940.368 0.99832903 + 9000 29.971658 -3363.5926 663.75141 -4027.344 740.22205 17603.855 -22375.229 305.87204 -560.43953 10983.339 0.99442321 +SHAKE stats (type/ave/delta/count) on step 10000 + 3 2.00007 4.68534e-06 1080 + 4 328.410 0.000388216 360 + 10000 33.631236 -3473.7845 616.72923 -4090.5138 780.69743 17506.144 -22380.032 284.20313 114.07856 10779.129 1.0132625 + 11000 37.277085 -3371.5565 651.00724 -4022.5637 739.61396 17616.852 -22380.846 299.99923 275.17954 10598.22 1.0305586 + 12000 40.974335 -3383.1169 653.38168 -4036.4986 739.74761 17597.945 -22377.492 301.09342 -403.70896 10929.052 0.99936265 + 13000 44.489452 -3308.1995 659.44141 -3967.6409 754.68144 17645.648 -22374.716 303.88589 377.47583 11072.669 0.98640057 + 14000 48.150163 -3294.4543 667.64267 -3962.0969 732.61343 17676.285 -22378.802 307.66522 -18.913131 11044.171 0.98894582 + 15000 51.774452 -3400.9723 617.52357 -4018.4959 736.59824 17611.891 -22375.5 284.56918 -520.02801 11142.804 0.98019198 + 16000 55.422717 -3363.8937 665.91589 -4029.8096 773.48707 17569.777 -22378.071 306.86948 256.31106 10890.3 1.0029188 + 17000 59.05447 -3346.0339 650.02197 -3996.0559 753.13817 17618.367 -22374.102 299.54519 195.92017 10860.921 1.0056318 + 18000 62.659271 -3351.1829 661.26483 -4012.4478 733.16989 17625.109 -22376.504 304.72616 -589.61923 11099.827 0.98398713 + 19000 66.230987 -3410.0607 612.11666 -4022.1773 824.49754 17527.849 -22379.616 282.07755 1738.9926 10760.842 1.0149844 +SHAKE stats (type/ave/delta/count) on step 20000 + 3 2.00010 4.25995e-06 1080 + 4 328.410 0.000421481 360 + 20000 69.875111 -3427.0839 633.35853 -4060.4425 780.45009 17528.773 -22374.594 291.86629 121.70555 10910.784 1.001036 + 21000 73.492294 -3434.914 661.11848 -4096.0325 734.07414 17544.94 -22380.003 304.65872 -647.07872 10729.894 1.0179119 + 22000 77.180555 -3369.5709 673.73796 -4043.3089 771.5944 17554.523 -22374.622 310.47407 72.1142 10956.815 0.99683045 + 23000 80.844486 -3348.0589 643.52113 -3991.58 715.36024 17664.831 -22377.561 296.54946 -652.9611 11052.648 0.98818736 + 24000 84.534575 -3310.9833 704.07019 -4015.0535 743.08664 17613.657 -22376.822 324.45187 -347.17498 10980.09 0.99471741 + 25000 88.112045 -3350.412 643.99954 -3994.4116 758.80563 17620.648 -22377.438 296.76992 430.60361 10852.408 1.0064206 + 26000 91.791252 -3376.63 631.41597 -4008.0459 701.45444 17662.893 -22375.324 290.97112 -564.09137 10773.344 1.0138066 + 27000 95.482396 -3303.6609 663.00595 -3966.6668 728.13348 17677.556 -22375.545 305.52851 -197.92814 11009.833 0.99203016 + 28000 99.084734 -3433.0176 638.13836 -4071.156 805.40265 17500.297 -22379.313 294.06895 451.96344 10889.472 1.0029951 + 29000 102.77394 -3376.621 655.637 -4032.258 707.71783 17632.561 -22375.57 302.13273 -685.16493 10664.999 1.0241057 +SHAKE stats (type/ave/delta/count) on step 30000 + 3 1.99998 4.44908e-06 1080 + 4 328.410 0.000393685 360 + 30000 106.45366 -3380.3459 649.5567 -4029.9026 755.87011 17587.842 -22376.611 299.33079 -124.03894 10957.086 0.99680582 + 31000 110.11527 -3321.8178 659.03037 -3980.8482 673.767 17718.435 -22375.549 303.69647 -1358.6191 10821.447 1.0093 + 32000 113.76826 -3369.923 653.16658 -4023.0896 648.35949 17700.594 -22374.193 300.9943 -2024.6493 10790.54 1.012191 + 33000 117.38535 -3400.4869 684.49758 -4084.9845 785.05028 17503.231 -22375.814 315.43236 378.17204 10931.455 0.99914299 + 34000 120.97164 -3411.6754 623.18364 -4034.8591 721.32744 17614.453 -22374.872 287.17747 -697.92674 10892.736 1.0026946 + 35000 124.60181 -3418.254 667.57685 -4085.8308 779.16879 17508.093 -22377.141 307.63489 3.1494772 10761.004 1.0149691 + 36000 128.19044 -3379.122 661.70138 -4040.8234 771.22079 17561.053 -22375.629 304.92733 289.85055 10902.737 1.0017748 + 37000 131.78105 -3394.8116 632.11696 -4026.9285 745.9829 17603.051 -22378.457 291.29415 -183.9178 10973.241 0.99533825 + 38000 134.73398 -3284.9775 684.33431 -3969.3118 635.07486 17766.147 -22375.037 315.35712 -2251.5903 11219.935 0.97345365 + 39000 138.30823 -3357.3407 636.37588 -3993.7166 768.06215 17609.123 -22374.998 293.25676 249.99009 10926.091 0.99963353 +SHAKE stats (type/ave/delta/count) on step 40000 + 3 2.00011 7.33780e-06 1080 + 4 328.410 0.000466965 360 + 40000 141.90546 -3371.0232 644.68153 -4015.7047 703.57264 17653.743 -22376.91 297.08419 -1096.7313 10959.321 0.99660255 + 41000 145.56414 -3354.0993 648.80441 -4002.9037 756.09446 17617.923 -22379.663 298.98411 775.79811 10715.409 1.0192879 + 42000 149.20609 -3428.5982 653.89516 -4082.4933 803.89966 17488.53 -22377.324 301.33005 582.73173 10752.852 1.0157386 + 43000 152.86947 -3387.8081 633.32822 -4021.1363 797.39896 17557.056 -22378.471 291.85232 1087.7515 10795.88 1.0116902 + 44000 156.48383 -3409.7307 641.10762 -4050.8383 724.27327 17597.535 -22375.948 295.43725 -964.13123 11015.505 0.99151943 + 45000 160.11282 -3398.8696 624.03622 -4022.9058 700.66478 17646.172 -22372.72 287.57036 -1082.8363 10945.06 0.99790106 + 46000 163.75058 -3383.7124 630.40554 -4014.1179 746.78143 17613.034 -22376.592 290.50549 86.436647 10706.474 1.0201386 + 47000 167.3406 -3400.206 647.6722 -4047.8782 761.11803 17566.307 -22377.236 298.46236 -104.91959 10959.409 0.99659448 + 48000 170.96369 -3453.6256 648.33518 -4101.9608 805.73102 17468.836 -22379.645 298.76788 583.78505 10800.024 1.011302 + 49000 174.67592 -3448.8304 603.00305 -4051.8334 751.90295 17574.95 -22381.007 277.87779 131.3278 10652.925 1.0252665 +SHAKE stats (type/ave/delta/count) on step 50000 + 3 1.99994 4.07340e-06 1080 + 4 328.410 0.000365462 360 + 50000 178.2483 -3336.7267 652.31904 -3989.0458 765.8587 17619.759 -22378.413 300.60374 493.07692 10925.344 0.99970183 + 51000 182.00274 -3370.5695 677.01587 -4047.5854 742.07253 17583.011 -22374.599 311.98461 -48.063014 10722.781 1.0185872 + 52000 185.69483 -3365.6123 645.59265 -4011.2049 770.5079 17592.935 -22377.316 297.50406 540.83061 10826.128 1.0088636 + 53000 189.42562 -3345.0996 622.57168 -3967.6713 693.93638 17713.397 -22377.379 286.89546 -998.21008 11270.63 0.96907511 + 54000 193.21704 -3371.1404 650.77949 -4021.9199 701.83772 17650.739 -22376.629 299.89428 -1013.0106 10849.598 1.0066812 + 55000 196.60614 -3311.6406 671.05158 -3982.6922 712.16908 17679.665 -22376.447 309.23612 -218.41111 10826.171 1.0088596 + 56000 200.37663 -3398.1098 642.81524 -4040.9251 706.60465 17630.424 -22379.991 296.22417 -703.06692 10771.683 1.0139629 + 57000 204.19549 -3359.4295 623.29687 -3982.7264 704.83002 17685.919 -22375.638 287.22965 -788.03534 10957.748 0.99674554 + 58000 207.86653 -3371.1778 644.64781 -4015.8257 748.55802 17613.454 -22380.266 297.06866 57.332742 10848.991 1.0067375 + 59000 211.70945 -3358.8045 666.23377 -4025.0383 772.3906 17577.957 -22379.394 307.01597 506.80097 10913.244 1.0008103 +SHAKE stats (type/ave/delta/count) on step 60000 + 3 2.00005 5.67617e-06 1080 + 4 328.410 0.000692287 360 + 60000 215.54112 -3366.8669 649.39668 -4016.2636 710.64038 17645.064 -22375.611 299.25704 -808.32744 10868.45 1.0049351 + 61000 219.21569 -3412.5307 629.26358 -4041.7943 709.09426 17624.123 -22378.353 289.97925 -1168.8803 10993.651 0.99349043 + 62000 222.91037 -3401.4371 610.9328 -4012.3699 740.74734 17619.798 -22375.272 281.532 -334.96944 10991.044 0.99372603 + 63000 226.5639 -3412.3409 635.15198 -4047.4929 739.99129 17588.447 -22378.429 292.69275 -600.45062 10792.966 1.0119634 + 64000 230.19002 -3389.5987 659.57495 -4049.1737 795.85045 17524.924 -22373.477 303.94743 351.11741 10910.862 1.0010288 + 65000 233.77247 -3401.518 643.26122 -4044.7792 790.95668 17542.799 -22380.672 296.42968 337.517 10982.082 0.99453699 + 66000 237.41572 -3407.9513 650.65798 -4058.6092 746.44013 17571.769 -22379.182 299.83828 -397.21193 10728.607 1.018034 + 67000 240.99725 -3376.7065 643.19488 -4019.9014 780.80667 17574.77 -22378.839 296.39911 307.81084 10925.477 0.9996897 + 68000 244.59492 -3367.4931 688.93002 -4056.4232 790.80018 17530.18 -22380.227 317.47493 643.06351 10875.497 1.0042839 + 69000 248.25855 -3362.244 640.76345 -4003.0074 747.92033 17621.621 -22375.386 295.27865 -331.64783 11148.561 0.9796858 +SHAKE stats (type/ave/delta/count) on step 70000 + 3 2.00025 7.81146e-06 1080 + 4 328.410 0.00100826 360 + 70000 251.90028 -3370.1054 648.06037 -4018.1658 744.08094 17610.49 -22375.52 298.64124 -508.14764 11021.814 0.99095188 + 71000 255.49373 -3391.8157 657.77704 -4049.5927 763.8115 17559.735 -22375.62 303.11891 485.25988 10512.407 1.038971 + 72000 259.26903 -3404.8878 652.56093 -4057.4488 715.31557 17600.486 -22375.754 300.7152 -1008.9228 10952.785 0.99719726 + 73000 263.05496 -3355.597 694.37147 -4049.9685 751.00592 17576.803 -22379.522 319.98247 -4.2080138 10755.942 1.0154468 + 74000 266.45452 -3331.7908 617.29595 -3949.0867 745.94255 17676.272 -22375.473 284.46428 214.3138 10935.303 0.99879139 + 75000 270.32255 -3360.2234 682.03599 -4042.2594 743.68511 17585.049 -22373.664 314.298 244.8222 10545.704 1.0356907 + 76000 274.18356 -3379.121 665.3117 -4044.4327 753.10846 17579.83 -22379.971 306.59105 -541.49077 11207.624 0.97452292 + 77000 277.99523 -3394.6646 662.80024 -4057.4649 775.248 17542.037 -22377.143 305.43372 178.9607 10866.338 1.0051305 + 78000 281.80976 -3388.1043 651.22227 -4039.3265 728.7422 17600.462 -22371.084 300.09832 -729.2423 10834.679 1.0080674 + 79000 285.65619 -3402.0454 638.58769 -4040.6331 788.87319 17544.439 -22377.152 294.27601 664.23627 10785.538 1.0126603 +SHAKE stats (type/ave/delta/count) on step 80000 + 3 1.99999 1.55680e-05 1080 + 4 328.410 0.00110835 360 + 80000 289.37106 -3366.3727 653.23448 -4019.6072 771.50151 17578.362 -22372.112 301.02559 999.73239 10552.329 1.0350404 + 81000 293.09028 -3353.0909 655.69832 -4008.7893 759.1104 17609.743 -22380.507 302.16099 644.46222 10759.598 1.0151017 + 82000 296.81559 -3389.3085 675.29271 -4064.6012 779.39154 17528.195 -22375.408 311.19053 19.99979 10885.322 1.0033774 + 83000 300.40678 -3300.4176 654.06311 -3954.4807 787.59453 17630.089 -22375.971 301.40744 1354.945 10840.047 1.0075683 + 84000 304.05228 -3294.6863 665.39203 -3960.0783 778.03644 17635.977 -22377.329 306.62807 1414.925 10726.318 1.0182513 + 85000 307.73198 -3314.2974 693.66251 -4007.9599 753.57046 17611.08 -22375.824 319.65577 187.51904 10938.572 0.99849293 + 86000 311.3348 -3384.105 663.30072 -4047.4057 790.25221 17533.082 -22375.887 305.66435 617.23314 10908.601 1.0012363 + 87000 314.93983 -3329.6751 667.89891 -3997.574 748.98833 17624.358 -22376.185 307.7833 -229.52688 11119.507 0.98224557 + 88000 318.53439 -3315.6431 683.04258 -3998.6857 741.89151 17632.706 -22375.752 314.76185 52.680187 10892.915 1.0026781 + 89000 322.2235 -3408.2798 644.10589 -4052.3857 696.01018 17627.312 -22379.471 296.81892 -1460.2161 10942.45 0.9981391 +SHAKE stats (type/ave/delta/count) on step 90000 + 3 1.99993 5.14411e-06 1080 + 4 328.410 0.000408463 360 + 90000 325.87922 -3424.165 617.14923 -4041.3143 749.37733 17576.73 -22373.2 284.39667 -367.41295 10889.67 1.0029769 + 91000 329.56134 -3410.4013 646.54964 -4056.9509 775.81464 17537.594 -22374.281 297.94506 -81.728586 10890.902 1.0028634 + 92000 333.16917 -3409.1564 649.35023 -4058.5067 762.33262 17554.104 -22378.283 299.23564 -249.08483 11051.629 0.98827842 + 93000 336.81677 -3346.8764 664.29453 -4011.1709 718.49713 17641.695 -22376.024 306.12232 -667.71028 10883.286 1.0035652 + 94000 340.71617 -3326.6017 672.80979 -3999.4115 750.6677 17621.736 -22376.02 310.04635 255.18567 10782.278 1.0129665 + 95000 344.32858 -3349.4588 669.12757 -4018.5864 735.86753 17618.419 -22378.163 308.3495 -557.17625 11074.104 0.98627272 + 96000 347.85067 -3366.6253 664.54768 -4031.173 741.70716 17600.401 -22377.6 306.23898 -329.20266 10918.07 1.0003679 + 97000 350.98739 -3418.1216 629.35956 -4047.4812 768.67331 17558.15 -22378.288 290.02347 -534.24148 11202.376 0.97497946 + 98000 354.39074 -3392.2834 649.10565 -4041.389 778.7032 17551.471 -22375.83 299.12293 150.46494 10947.966 0.99763619 + 99000 357.84422 -3417.1371 645.41087 -4062.548 743.8755 17567.754 -22377.864 297.42029 -926.7285 11099.593 0.98400785 +SHAKE stats (type/ave/delta/count) on step 100000 + 3 2.00012 1.62712e-05 1080 + 4 328.410 0.00106397 360 + 100000 361.29783 -3401.1212 631.50137 -4032.6226 762.73351 17574.306 -22374.058 291.01047 -47.6616 10903.903 1.0016677 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310.82898 10729.662 1.0179339 + 222000 789.92525 -3377.6173 664.34281 -4041.9602 763.32466 17566.856 -22375.513 306.14457 434.23705 10666.302 1.0239807 + 223000 793.4642 -3411.4704 649.69462 -4061.165 760.94528 17552.661 -22379.246 299.39434 -661.84452 11021.87 0.99094677 + 224000 797.01546 -3361.6114 649.05642 -4010.6678 718.52851 17647.84 -22379.293 299.10025 -1063.5649 11149.537 0.97960006 + 225000 800.58172 -3380.5202 655.87651 -4036.3968 744.97225 17592.598 -22378.252 302.2431 21.775209 10761.375 1.0149341 + 226000 804.10539 -3360.6203 662.02242 -4022.6427 715.0826 17633.31 -22373.463 305.07528 -1230.9479 11070.804 0.98656676 + 227000 807.69821 -3439.437 642.16329 -4081.6003 808.94983 17483.148 -22376.04 295.92373 192.24205 11004.264 0.99253222 + 228000 811.24065 -3363.2147 651.74362 -4014.9583 765.4419 17589.005 -22374.256 300.33857 558.32931 10926.161 0.99962715 + 229000 814.79956 -3432.681 619.4506 -4052.1316 748.32752 17573.483 -22376.744 285.4572 -319.05084 10979.347 0.99478473 +SHAKE stats (type/ave/delta/count) on step 230000 + 3 2.00013 3.92954e-06 1080 + 4 328.410 0.000433522 360 + 230000 818.30767 -3435.5313 590.48376 -4026.015 741.14544 17607.886 -22377.157 272.10861 -266.62033 10739.351 1.0170155 + 231000 821.80273 -3367.7499 641.9471 -4009.697 749.81378 17615.741 -22377.82 295.8241 119.80785 10838.827 1.0076816 + 232000 825.30766 -3371.0482 650.26371 -4021.3119 857.91812 17495.975 -22378.632 299.65659 2298.5178 10922.277 0.99998257 + 233000 828.80497 -3427.4111 619.39964 -4046.8108 776.47989 17549.396 -22376.82 285.43371 156.03247 10848.441 1.0067886 + 234000 832.33965 -3344.3935 692.31604 -4036.7096 859.18482 17472.124 -22370.481 319.03528 1865.7103 10877.027 1.0041427 + 235000 835.82589 -3395.8106 626.00359 -4021.8142 738.9671 17609.331 -22376.494 288.47697 -399.81497 10809.384 1.0104264 + 236000 839.32159 -3364.1167 651.7602 -4015.8769 746.01713 17610.527 -22377 300.34621 403.74026 10721.742 1.0186859 + 237000 842.80748 -3370.6517 669.2116 -4039.8633 775.53929 17558.799 -22377.949 308.38822 628.17268 10739.251 1.017025 + 238000 846.2729 -3361.5653 641.31852 -4002.8838 803.71026 17567.158 -22376.928 295.53444 1122.92 10852.417 1.0064197 + 239000 849.90809 -3348.7369 665.28117 -4014.018 761.11044 17599.389 -22378.539 306.57699 273.89534 10771.018 1.0140255 +SHAKE stats (type/ave/delta/count) on step 240000 + 3 2.00014 4.97195e-06 1080 + 4 328.410 0.000691942 360 + 240000 853.57069 -3397.2707 653.32219 -4050.5929 796.22058 17527.862 -22378.746 301.06601 994.9487 10757.654 1.0152852 + 241000 857.21367 -3419.0136 654.24962 -4073.2632 722.85864 17578.498 -22377.646 301.49339 -952.6091 10724.138 1.0184583 + 242000 860.83165 -3292.0021 694.99014 -3986.9922 723.46451 17656.617 -22372.087 320.26757 -85.678368 10674.766 1.0231687 + 243000 864.4471 -3359.6676 644.79455 -4004.4621 718.05921 17649.07 -22374.9 297.13628 -479.03857 10917.674 1.0004042 + 244000 868.03626 -3387.7892 644.35503 -4032.1442 772.44802 17567.873 -22376.018 296.93374 500.93395 10644.86 1.0260433 + 245000 871.67927 -3401.6841 622.81905 -4024.5031 725.39395 17622.638 -22376.587 287.00945 -589.85257 10748.166 1.0161814 + 246000 875.34593 -3365.3862 686.40162 -4051.7879 791.40524 17530.357 -22378.94 316.30978 785.78022 10822.258 1.0092244 + 247000 879.09694 -3358.5968 662.13539 -4020.7322 711.71143 17642.435 -22379.255 305.12734 -869.17535 10861.101 1.0056151 + 248000 882.80982 -3293.2133 686.79621 -3980.0095 697.5132 17693.684 -22376.682 316.49162 -442.717 10794.139 1.0118534 + 249000 886.55199 -3397.0061 616.39201 -4013.3981 784.99757 17573.227 -22375.681 284.04773 1004.6421 10737.007 1.0172376 +SHAKE stats (type/ave/delta/count) on step 250000 + 3 1.99987 9.95189e-06 1080 + 4 328.410 0.000791157 360 + 250000 890.02338 -3313.4103 679.74155 -3993.1518 721.95618 17661.029 -22378.994 313.24066 -323.74424 10916.533 1.0005087 + 251000 893.54341 -3382.093 669.95681 -4052.0498 762.23641 17558.133 -22376.139 308.73163 183.74221 10623.976 1.0280601 + 252000 897.2484 -3394.0593 674.23031 -4068.2896 767.92805 17537.352 -22378.888 310.70096 77.097898 10647.461 1.0257926 + 253000 900.92535 -3386.3888 637.4484 -4023.8372 755.72554 17595.128 -22377.913 293.751 -97.360045 10906.205 1.0014563 + 254000 904.59329 -3373.8984 629.81738 -4003.7158 765.10311 17607.534 -22380.096 290.23445 42.542287 11095.156 0.98440133 + 255000 908.19548 -3390.2347 638.97093 -4029.2056 778.18364 17568.133 -22378.838 294.45262 340.75928 10759.78 1.0150846 + 256000 911.90315 -3306.8296 661.70239 -3968.532 747.42801 17655.494 -22374.809 304.9278 645.15799 10712.06 1.0196066 + 257000 915.5485 -3396.721 648.26897 -4044.99 790.83613 17535.097 -22376.469 298.73737 1110.5154 10613 1.0291234 + 258000 919.17035 -3361.2778 669.39032 -4030.6681 718.03316 17623.669 -22376.794 308.47058 -728.46892 11003.224 0.99262604 + 259000 922.84811 -3400.2888 675.53968 -4075.8285 769.93996 17530.907 -22380.479 311.30434 113.61692 10828.973 1.0085986 +SHAKE stats (type/ave/delta/count) on step 260000 + 3 1.99989 4.16809e-06 1080 + 4 328.410 0.000373173 360 + 260000 926.58148 -3426.0851 642.65821 -4068.7434 777.25731 17527.185 -22377.275 296.1518 468.01925 10734.007 1.0175219 + 261000 930.29253 -3376.6886 662.15262 -4038.8412 752.57906 17581.475 -22376.102 305.13528 50.047658 10692.617 1.0214606 + 262000 933.37942 -3340.141 645.54027 -3985.6813 725.4287 17662.199 -22377.346 297.47992 -349.79675 10811.24 1.0102529 + 263000 937.08633 -3336.4993 641.22612 -3977.7254 737.31603 17659.509 -22377.487 295.49186 124.26844 10700.211 1.0207356 + 264000 940.75975 -3401.0883 644.2147 -4045.303 721.64913 17606.037 -22376.874 296.86907 -562.75682 10842.306 1.0073583 + 265000 944.39737 -3332.2229 639.67829 -3971.9012 752.22326 17647.531 -22375.419 294.77858 176.92715 11014.121 0.99164394 + 266000 947.99931 -3326.2367 684.25072 -4010.4875 720.87747 17644.067 -22378.119 315.3186 -891.27001 11018.683 0.99123338 + 267000 951.65201 -3423.0997 630.53005 -4053.6297 730.38281 17592.103 -22378.193 290.56286 -1170.5748 11068.804 0.98674497 + 268000 955.39486 -3364.2356 653.12158 -4017.3571 694.50724 17663.213 -22377.593 300.97356 -728.52863 10680.001 1.0226672 + 269000 959.13758 -3379.173 642.41127 -4021.5842 712.02877 17641.586 -22377.767 296.038 -1087.3795 11047.491 0.98864866 +SHAKE stats (type/ave/delta/count) on step 270000 + 3 2.00018 6.28217e-06 1080 + 4 328.410 0.000814487 360 + 270000 962.74577 -3352.2226 662.68657 -4014.9092 776.11446 17579.072 -22374.403 305.38133 124.51388 10959.039 0.99662813 + 271000 966.5177 -3372.2142 661.62586 -4033.8401 784.2197 17560.216 -22380.235 304.89254 711.21672 10777.322 1.0134323 + 272000 970.22177 -3370.1677 649.07565 -4019.2434 746.37478 17607.386 -22376.24 299.10911 -84.737261 10866.863 1.0050819 + 273000 973.90257 -3360.7078 646.50089 -4007.2087 766.65423 17595.43 -22375.508 297.9226 206.97491 10928.579 0.99940594 + 274000 977.48565 -3329.8649 649.32683 -3979.1917 802.29651 17592.102 -22376.606 299.22486 1196.3812 11002.953 0.99265048 + 275000 981.13079 -3363.037 645.91014 -4008.9471 700.93873 17660.561 -22378.127 297.65037 -745.00138 10717.24 1.0191138 + 276000 984.74432 -3420.2688 678.8255 -4099.0943 747.1014 17529.496 -22378.52 312.81853 -547.53402 10768.182 1.0142926 + 277000 988.38619 -3395.811 651.78603 -4047.597 799.24988 17528.18 -22379.137 300.35811 1029.4057 10805.888 1.0107533 + 278000 992.02736 -3360.2204 634.94252 -3995.1629 785.97511 17590.692 -22377.509 292.59623 740.22376 10948.071 0.99762663 + 279000 995.68993 -3370.121 654.89813 -4025.0191 771.25469 17580.95 -22379.571 301.79224 220.38787 10919.547 1.0002326 +SHAKE stats (type/ave/delta/count) on step 280000 + 3 2.00001 9.81931e-06 1080 + 4 328.410 0.00102413 360 + 280000 999.37451 -3343.7385 675.15236 -4018.8908 746.92941 17604.324 -22375.15 311.12586 298.19915 10673.286 1.0233106 + 281000 1003.1801 -3348.0065 659.28221 -4007.2887 732.56708 17632.105 -22375.072 303.81253 -346.01886 10996.373 0.99324451 + 282000 1006.9361 -3372.7338 633.43226 -4006.1661 734.42995 17631.38 -22375.965 291.90027 -359.31674 10759.314 1.0151286 + 283000 1010.6797 -3306.8379 708.88481 -4015.7227 757.32585 17602.499 -22377.924 326.67056 288.98959 10836.428 1.0079047 + 284000 1014.4083 -3391.5084 632.91415 -4024.4226 745.98719 17603.369 -22377.965 291.66151 65.192578 10732.783 1.0176379 + 285000 1018.1729 -3402.6859 645.56017 -4048.2461 736.79502 17587.697 -22375.737 297.48909 -356.11342 10746.354 1.0163528 + 286000 1021.8324 -3403.0544 639.61281 -4042.6672 752.58732 17578.248 -22377.043 294.74841 -239.50139 10941.759 0.99820207 + 287000 1025.568 -3393.5936 657.61596 -4051.2095 745.4259 17578.202 -22379.003 303.04468 -465.77853 10864.775 1.005275 + 288000 1029.3303 -3401.641 658.6776 -4060.3186 812.39625 17500.985 -22377.038 303.53391 1163.5542 10748.464 1.0161533 + 289000 1033.0049 -3419.541 629.3869 -4048.9279 783.66297 17543.418 -22378.652 290.03608 415.56404 10850.042 1.00664 +SHAKE stats (type/ave/delta/count) on step 290000 + 3 1.99994 9.12695e-06 1080 + 4 328.410 0.000994991 360 + 290000 1036.6266 -3367.0977 646.20805 -4013.3057 837.24213 17520.583 -22375.58 297.78765 1538.1653 10868.261 1.0049526 + 291000 1040.3078 -3366.5415 682.11638 -4048.6579 822.68361 17498.082 -22373.489 314.33504 1443.7383 10800.669 1.0112417 + 292000 1043.8015 -3347.083 638.70013 -3985.7831 752.59497 17629.489 -22370.688 294.32783 -171.73563 11012.421 0.99179709 + 293000 1047.3275 -3346.3997 656.37635 -4002.7761 724.54177 17645.121 -22376.071 302.47344 -459.5021 10897.121 1.002291 + 294000 1050.4596 -3380.1667 638.6045 -4018.7712 786.59694 17571.904 -22380.063 294.28376 1304.1514 10614.471 1.0289808 + 295000 1053.5246 -3307.6418 648.24806 -3955.8898 708.45716 17707.973 -22375.936 298.72773 -429.44894 11084.907 0.98531154 + 296000 1057.0097 -3416.8481 630.68795 -4047.5361 748.06823 17576.848 -22375.81 290.63563 -276.85657 10817.06 1.0097093 + 297000 1060.4543 -3335.87 659.73464 -3995.6046 727.21902 17643.61 -22370.682 304.02101 -486.7878 11033.769 0.98987815 + 298000 1063.6184 -3400.3153 674.75885 -4075.0741 816.45098 17481.826 -22377.709 310.94452 983.18274 10829.356 1.0085629 + 299000 1066.7904 -3396.9885 636.94554 -4033.9341 794.96535 17545.949 -22379.579 293.51927 883.66399 10716.315 1.0192017 +SHAKE stats (type/ave/delta/count) on step 300000 + 3 1.99973 3.78176e-06 1080 + 4 328.410 0.000352733 360 + 300000 1069.1519 -3328.0877 624.37356 -3952.4613 757.12418 17660.061 -22374.956 287.72581 628.53272 10869.968 1.0047948 + 301000 1072.6421 -3409.7493 640.41256 -4050.1619 797.71438 17524.746 -22376.932 295.11695 678.02909 10984.991 0.99427359 + 302000 1076.1591 -3404.1638 640.88923 -4045.0531 734.81238 17594.277 -22378.621 295.33661 -364.41524 10724.136 1.0184584 + 303000 1079.7796 -3389.0095 632.82572 -4021.8352 801.60874 17548.593 -22376.142 291.62076 1081.0495 10817.385 1.009679 + 304000 1083.3921 -3392.0292 619.59813 -4011.6273 712.90021 17648.41 -22377.316 285.52518 -957.60607 11184.629 0.97652656 + 305000 1086.411 -3357.8343 669.23714 -4027.0715 798.02823 17545.719 -22376.707 308.39999 911.92436 10861.381 1.0055891 + 306000 1090.1429 -3321.4422 681.03799 -4002.4802 758.14075 17613.459 -22379.172 313.83809 427.35674 10723.76 1.0184942 + 307000 1093.9487 -3378.03 646.28661 -4024.3166 766.77302 17579.852 -22378.3 297.82385 164.31575 11022.02 0.99093334 + 308000 1097.6782 -3383.3921 666.23022 -4049.6223 804.77241 17520.887 -22378.725 307.01433 1256.9123 10719.489 1.0188999 + 309000 1101.3133 -3367.8384 667.05021 -4034.8886 723.73421 17609.6 -22373.694 307.3922 -1093.8397 10859.904 1.0057259 +SHAKE stats (type/ave/delta/count) on step 310000 + 3 1.99994 8.58720e-06 1080 + 4 328.410 0.00102266 360 + 310000 1105.0333 -3438.2765 646.01765 -4084.2942 789.9833 17498.31 -22375.331 297.69991 220.48676 10742.627 1.0167054 + 311000 1108.7462 -3389.0884 658.41335 -4047.5017 768.78143 17553.541 -22373.585 303.41214 172.77626 10771.13 1.014015 + 312000 1112.597 -3343.6927 678.58957 -4022.2822 778.96953 17570.805 -22378.309 312.7098 327.25137 10885.66 1.0033463 + 313000 1116.2976 -3381.2541 664.02916 -4045.2833 707.6485 17619.339 -22376.698 306.00003 -924.68346 10753.15 1.0157105 + 314000 1120.0253 -3444.4373 615.20189 -4059.6392 756.14622 17558.462 -22376.854 283.49929 -7.4866801 10775.397 1.0136134 + 315000 1123.8199 -3410.3658 619.77647 -4030.1422 725.0371 17615.393 -22376.405 285.60737 -607.05418 10824.645 1.0090018 + 316000 1127.6954 -3354.9947 657.89182 -4012.8865 749.2538 17609.754 -22374.83 303.1718 -253.7465 10909.62 1.0011428 + 317000 1131.4241 -3405.3228 677.47266 -4082.7954 827.37562 17464.716 -22377.682 312.19511 1301.6039 10637.165 1.0267855 + 318000 1135.1263 -3384.1447 631.81092 -4015.9556 744.78355 17614.905 -22379.315 291.15312 -116.39496 10757.855 1.0152662 + 319000 1138.764 -3346.2949 631.57301 -3977.8679 706.28485 17690.676 -22377.054 291.04348 -862.09034 11120.675 0.98214245 +SHAKE stats (type/ave/delta/count) on step 320000 + 3 1.99996 5.66678e-06 1080 + 4 328.410 0.000662807 360 + 320000 1142.3977 -3434.1415 624.60721 -4058.7487 744.54 17570.993 -22379.197 287.83348 -384.59384 10771.46 1.0139839 + 321000 1146.0498 -3371.0202 678.23209 -4049.2523 759.75612 17563.046 -22376.287 312.54507 -299.38022 10998.808 0.99302457 + 322000 1149.6723 -3349.0045 659.47124 -4008.4758 734.60278 17627.71 -22377.431 303.89964 297.14966 10749.575 1.0160482 + 323000 1153.2794 -3383.4538 639.73245 -4023.1863 740.05645 17609.408 -22376.072 294.80354 -563.06267 11000.841 0.99284112 + 324000 1156.8825 -3348.6108 663.2033 -4011.8141 710.15903 17652.965 -22378.631 305.61946 -804.33044 10973.542 0.99531095 + 325000 1160.4921 -3394.366 632.01216 -4026.3782 806.92565 17539.613 -22377.615 291.24585 1392.2083 10797.813 1.0115092 + 326000 1164.1709 -3394.6014 651.00047 -4045.6019 755.52513 17568.083 -22374.323 299.99611 -235.9732 10938.807 0.99847145 + 327000 1167.8671 -3361.8069 658.11566 -4019.9226 776.50068 17578.675 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1.0154824 + 335000 1197.0761 -3342.998 671.96283 -4014.9608 741.43168 17617.233 -22378.397 309.65605 -235.73971 10963.013 0.9962669 + 336000 1200.735 -3425.1382 628.46141 -4053.5996 766.55908 17544.217 -22373.676 289.60959 326.16039 10672.53 1.0233831 + 337000 1204.3972 -3359.6798 638.66283 -3998.3426 716.08705 17656.336 -22376.364 294.31064 -757.59853 11183.955 0.97658534 + 338000 1208.0053 -3335.3913 658.40224 -3993.7935 747.41927 17627.812 -22374.781 303.40702 -340.48521 11092.692 0.98462003 + 339000 1211.7274 -3395.3319 633.78546 -4029.1173 680.68707 17665.751 -22379.367 292.06303 -1752.8057 10977.178 0.99498133 +SHAKE stats (type/ave/delta/count) on step 340000 + 3 1.99998 8.26960e-06 1080 + 4 328.410 0.000863398 360 + 340000 1215.3749 -3387.7079 637.90478 -4025.6127 735.0615 17610.171 -22374.174 293.96131 -549.16818 10986.369 0.99414892 + 341000 1219.049 -3353.7868 676.06219 -4029.849 705.94865 17637.432 -22377.775 311.54513 -1322.8322 11035.499 0.98972293 + 342000 1222.8567 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1577.2505 -3373.379 657.00331 -4030.3823 736.40123 17609.931 -22379.568 302.76236 -560.1563 10780.036 1.0131772 + 441000 1580.9313 -3398.3567 636.00543 -4034.3621 729.0193 17611.066 -22376.138 293.08605 -569.84965 10859.854 1.0057306 + 442000 1584.5374 -3363.7445 635.68942 -3999.4339 742.36227 17626.593 -22373.247 292.94042 -34.734942 10889.939 1.002952 + 443000 1588.1881 -3345.3533 648.65932 -3994.0126 728.50979 17650.365 -22376.465 298.91725 -905.39196 11270.52 0.96908454 + 444000 1591.7802 -3352.0444 641.64391 -3993.6883 711.07197 17668.88 -22377.408 295.68439 -656.82978 10778.681 1.0133046 + 445000 1595.3836 -3420.1866 637.8459 -4058.0325 792.42633 17524.885 -22378.259 293.93418 764.54427 10656.417 1.0249305 + 446000 1599.0274 -3300.25 673.89798 -3974.148 700.85382 17699.073 -22377.735 310.54781 -658.67647 11012.809 0.99176208 + 447000 1602.7107 -3383.6577 664.87032 -4048.528 700.45993 17625.019 -22377.876 306.38766 -1275.1164 10803.661 1.0109616 + 448000 1606.3261 -3406.0503 646.88819 -4052.9385 704.83712 17614.457 -22375.323 298.10107 -1111.0069 10874.904 1.0043387 + 449000 1609.9992 -3362.0406 632.72219 -3994.7627 772.75574 17604.169 -22375.722 291.57305 850.81249 10806.895 1.0106591 +SHAKE stats (type/ave/delta/count) on step 450000 + 3 2.00027 1.34315e-05 1080 + 4 328.410 0.00102992 360 + 450000 1613.696 -3341.9853 652.91056 -3994.8958 701.07327 17679.457 -22378.469 300.87632 -860.17837 10825.633 1.0089098 + 451000 1617.37 -3395.7632 633.43765 -4029.2009 733.85505 17609.046 -22375.141 291.90276 -215.92082 10670.624 1.0235659 + 452000 1621.0195 -3385.5604 643.0302 -4028.5906 761.09985 17583.317 -22378.701 296.32322 258.33473 10762.932 1.0147873 + 453000 1624.6748 -3409.2877 665.8657 -4075.1534 745.11649 17553.273 -22377.512 306.84635 -271.50844 10705.446 1.0202365 + 454000 1628.4212 -3362.3226 648.19985 -4010.5224 798.12498 17563.528 -22378.25 298.70552 1034.3322 10822.796 1.0091743 + 455000 1631.6904 -3411.908 657.75098 -4069.659 804.32236 17502.575 -22379.818 303.1069 663.60361 10918.175 1.0003583 + 456000 1635.0015 -3437.675 624.82336 -4062.4983 825.34152 17486.978 -22378.003 287.93309 1139.9128 10716.597 1.0191749 + 457000 1638.7091 -3414.8552 649.92664 -4064.7818 773.45899 17534.274 -22376.457 299.50126 -9.4348029 10885.287 1.0033807 + 458000 1642.3369 -3349.8924 639.42939 -3989.3218 713.71469 17669.505 -22377.261 294.66389 -803.3725 10775.277 1.0136247 + 459000 1646.0018 -3415.0102 668.88252 -4083.8928 722.2355 17566.874 -22377.978 308.23657 -1141.3983 10938.442 0.99850484 +SHAKE stats (type/ave/delta/count) on step 460000 + 3 2.00009 5.97895e-06 1080 + 4 328.410 0.000521429 360 + 460000 1649.6454 -3395.9801 656.88024 -4052.8604 730.54968 17588.073 -22375.689 302.70564 -675.03225 10736.526 1.0172832 + 461000 1653.2641 -3402.7866 658.73849 -4061.5251 765.2577 17547.097 -22377.85 303.56197 57.881575 10731.604 1.0177497 + 462000 1656.8943 -3372.8588 628.66907 -4001.5279 733.77751 17639.559 -22377.762 289.70528 -162.25009 10834.762 1.0080597 + 463000 1660.5339 -3309.1007 684.73763 -3993.8383 678.83741 17699.488 -22376.566 315.54297 -1063.7042 10955.838 0.9969193 + 464000 1664.2054 -3297.286 652.04453 -3949.3306 727.28958 17695.872 -22376.687 300.47724 205.75869 10923.651 0.99985683 + 465000 1667.8436 -3401.952 639.40044 -4041.3524 726.76695 17604.25 -22375.044 294.65055 -996.17702 11033.528 0.98989975 + 466000 1671.4132 -3347.4458 667.75952 -4015.2053 740.5005 17621.554 -22382.177 307.71907 41.745769 10778.044 1.0133645 + 467000 1675.0798 -3381.7091 650.35822 -4032.0674 747.53314 17593.081 -22378.454 299.70015 65.3386 10793.909 1.011875 + 468000 1678.742 -3408.775 675.31192 -4084.0869 777.72929 17513.308 -22377.597 311.19939 464.12227 10475.802 1.0426015 + 469000 1682.4479 -3379.4444 633.00977 -4012.4542 734.44827 17629.428 -22379.066 291.70558 9.5777792 10826.843 1.008797 +SHAKE stats (type/ave/delta/count) on step 470000 + 3 2.00001 7.20920e-06 1080 + 4 328.410 0.000695135 360 + 470000 1686.0915 -3419.1879 633.7132 -4052.9011 787.52431 17531.523 -22376.204 292.02973 562.59068 10796.037 1.0116756 + 471000 1689.7293 -3411.5583 658.45113 -4070.0094 816.32755 17485.223 -22376.134 303.42954 941.0323 10680.764 1.0225941 + 472000 1693.3866 -3409.1438 639.37875 -4048.5226 762.41018 17564.724 -22378.638 294.64055 61.894004 10692.02 1.0215176 + 473000 1697.0951 -3396.8248 666.018 -4062.8428 771.40962 17536.237 -22376.046 306.91653 31.357996 10972.979 0.99536206 + 474000 1700.753 -3436.8395 609.66546 -4046.5049 766.76769 17551.864 -22371.574 280.94798 333.24379 10803.608 1.0109666 + 475000 1704.4057 -3256.8232 698.73748 -3955.5606 794.45432 17616.999 -22373.531 321.99443 1245.5282 10869.806 1.0048098 + 476000 1708.0292 -3290.9286 671.98729 -3962.9159 668.34352 17736.616 -22376.07 309.66732 -1459.9138 11079.219 0.98581736 + 477000 1711.6941 -3311.6876 680.15221 -3991.8399 788.52715 17591.916 -22378.659 313.42991 749.12978 11152.77 0.97931609 + 478000 1715.443 -3345.1408 638.14371 -3983.2845 738.01255 17649.621 -22376.435 294.07142 -256.16607 10951.226 0.9973392 + 479000 1719.1229 -3379.7313 660.48192 -4040.2132 786.59375 17545.324 -22375.546 304.36538 713.0725 10694.048 1.0213239 +SHAKE stats (type/ave/delta/count) on step 480000 + 3 1.99998 7.16972e-06 1080 + 4 328.410 0.000710345 360 + 480000 1722.8387 -3354.6379 638.9122 -3993.5501 707.43016 17672.631 -22376.698 294.42556 -659.71677 10872.681 1.004544 + 481000 1726.5628 -3327.504 653.98101 -3981.485 702.10176 17687.578 -22376.556 301.36961 -55.095638 10650.945 1.025457 + 482000 1730.3894 -3362.8794 656.75917 -4019.6386 750.43845 17603.184 -22376.841 302.64985 -102.75365 10973.986 0.99527069 + 483000 1734.0409 -3370.0888 662.66098 -4032.7498 781.33763 17558.238 -22375.636 305.36954 554.4235 10790.206 1.0122222 + 484000 1737.6619 -3392.0579 642.14442 -4034.2024 788.2725 17550.892 -22377.851 295.91504 628.48966 10762.896 1.0147907 + 485000 1741.3653 -3373.5193 692.44346 -4065.9628 759.52502 17547.913 -22377.301 319.094 -28.180076 10760.543 1.0150126 + 486000 1745.0338 -3370.5364 629.1593 -3999.6957 728.52847 17644.535 -22376.07 289.93119 -278.30944 10826.121 1.0088643 + 487000 1748.597 -3331.7213 672.67655 -4004.3978 717.02042 17651.814 -22377.19 309.98495 -464.99937 10669.852 1.0236399 + 488000 1752.0741 -3413.4935 630.42019 -4043.9137 785.55635 17546.119 -22378.797 290.51224 748.2248 10706.557 1.0201307 + 489000 1755.3519 -3455.4556 615.4612 -4070.9168 775.33477 17526.65 -22378.875 283.61879 305.57092 10762.213 1.0148551 +SHAKE stats (type/ave/delta/count) on step 490000 + 3 2.00024 1.40953e-05 1080 + 4 328.410 0.000996094 360 + 490000 1759.0183 -3365.3636 653.38175 -4018.7454 722.51744 17633.479 -22378.504 301.09346 -575.77127 10858.566 1.0058499 + 491000 1762.6665 -3421.8144 631.34646 -4053.1609 743.15189 17574.546 -22375.197 290.93908 -729.96717 10783.864 1.0128176 + 492000 1766.3577 -3392.0924 636.33045 -4028.4228 748.92018 17591.597 -22375.049 293.23582 43.947674 10747.834 1.0162129 + 493000 1770.1369 -3408.587 656.91551 -4065.5025 807.02305 17500.218 -22376.739 302.7219 1063.854 10880.354 1.0038356 + 494000 1773.7251 -3345.9385 652.20407 -3998.1426 768.26922 17607.582 -22377.056 300.55076 769.35123 10703.294 1.0204417 + 495000 1776.6732 -3350.4965 667.56363 -4018.0602 762.31652 17593.716 -22379.909 307.6288 -388.5013 11113.428 0.9827829 + 496000 1779.9158 -3382.1325 660.72608 -4042.8586 759.50327 17572.648 -22378.972 304.4779 420.70658 10763.99 1.0146876 + 497000 1783.5246 -3337.066 648.46448 -3985.5305 720.17772 17666.551 -22377.08 298.82747 -80.967716 10960.722 0.9964751 + 498000 1787.0795 -3351.4827 658.41441 -4009.8971 737.90477 17622.88 -22375.661 303.41262 -701.52727 11028.177 0.99038012 + 499000 1790.651 -3413.3368 655.27786 -4068.6147 748.60307 17560.232 -22380.54 301.96723 13.819349 10568.079 1.0334978 +SHAKE stats (type/ave/delta/count) on step 500000 + 3 1.99982 6.08092e-06 1080 + 4 328.410 0.000534295 360 + 500000 1794.306 -3351.9208 661.27889 -4013.1997 703.01531 17655.198 -22376.569 304.73264 -992.54466 10964.952 0.99609067 +Loop time of 1794.31 on 12 procs for 500000 steps with 1089 atoms -Pair time (%) = 694.544 (50.3207) -Bond time (%) = 0.530213 (0.0384147) -Kspce time (%) = 265.482 (19.2346) -Neigh time (%) = 98.2834 (7.12077) -Comm time (%) = 141.297 (10.2372) -Outpt time (%) = 0.229498 (0.0166274) -Other time (%) = 179.869 (13.0318) +Performance: 48.152 ns/day, 0.498 hours/ns, 278.659 timesteps/s +93.2% CPU use with 12 MPI tasks x 1 OpenMP threads -FFT time (% of Kspce) = 32.1568 (12.1126) -FFT Gflps 3d (1d only) = 4.00593 51.2036 +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 653.39 | 709.57 | 758.14 | 106.3 | 39.55 +Bond | 0.45857 | 0.81065 | 1.4303 | 33.5 | 0.05 +Kspace | 439.95 | 490.47 | 547.46 | 132.4 | 27.33 +Neigh | 107.2 | 107.51 | 107.73 | 1.6 | 5.99 +Comm | 152.83 | 184.93 | 237.18 | 249.0 | 10.31 +Output | 0.091721 | 0.099911 | 0.10083 | 0.8 | 0.01 +Modify | 195.79 | 270.15 | 310.47 | 288.0 | 15.06 +Other | | 30.76 | | | 1.71 -Nlocal: 136.125 ave 149 max 129 min -Histogram: 2 1 1 1 1 0 0 1 0 1 -Nghost: 4189 ave 4219 max 4156 min -Histogram: 1 1 0 1 1 1 0 1 0 2 -Neighs: 49419.4 ave 55190 max 43375 min -Histogram: 1 1 0 0 2 2 0 0 1 1 +Nlocal: 90.7500 ave 102 max 83 min +Histogram: 2 1 1 0 4 2 1 0 0 1 +Nghost: 3782.83 ave 3829 max 3736 min +Histogram: 1 1 1 0 4 1 0 2 1 1 +Neighs: 32030.2 ave 34998 max 29485 min +Histogram: 3 0 2 0 1 1 2 0 2 1 -Total # of neighbors = 395355 -Ave neighs/atom = 363.044 -Ave special neighs/atom = 2.04959 -Neighbor list builds = 41310 -Dangerous builds = 6728 +Total # of neighbors = 384363 +Ave neighs/atom = 352.95041 +Ave special neighs/atom = 2.0495868 +Neighbor list builds = 41367 +Dangerous builds = 6824 # write_restart restart.*.lmp write_data data.*.lmp +System init for write_data ... PPPM initialization ... - G vector (1/distance) = 0.267823 - grid = 12 12 12 + using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339) + G vector (1/distance) = 0.30749074 + grid = 20 20 20 stencil order = 5 - estimated absolute RMS force accuracy = 0.0257643 - estimated relative force accuracy = 7.75885e-05 - using double precision FFTs - 3d grid and FFT values/proc = 2197 288 + estimated absolute RMS force accuracy = 0.0026083472 + estimated relative force accuracy = 7.8549602e-06 + using double precision FFTW3 + 3d grid and FFT values/proc = 4046 800 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 4 4 4 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair lj/cut/coul/long, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (2) pair lj/cut/coul/long/soft, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) neighbor class addition, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Total wall time: 0:43:24 diff --git a/src/USER-FEP/compute_fep.cpp b/src/USER-FEP/compute_fep.cpp index d1c6353c89..3d6bdf1174 100644 --- a/src/USER-FEP/compute_fep.cpp +++ b/src/USER-FEP/compute_fep.cpp @@ -12,7 +12,7 @@ ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- - Contributing author: Agilio Padua (Univ Blaise Pascal & CNRS) + Contributing author: Agilio Padua (ENS de Lyon & CNRS) ------------------------------------------------------------------------- */ #include "compute_fep.h" @@ -264,10 +264,11 @@ void ComputeFEP::init() for (int m = 0; m < npert; m++) { Perturb *pert = &perturb[m]; if (pert->which == PAIR) - fprintf(screen, " %s %s %d-%d %d-%d\n", pert->pstyle, pert->pparam, + fprintf(screen, " pair %s %s %d-%d %d-%d\n", pert->pstyle, + pert->pparam, pert->ilo, pert->ihi, pert->jlo, pert->jhi); else if (pert->which == ATOM) - fprintf(screen, " %d-%d charge\n", pert->ilo, pert->ihi); + fprintf(screen, " atom charge %d-%d\n", pert->ilo, pert->ihi); } } if (logfile) { @@ -277,10 +278,11 @@ void ComputeFEP::init() for (int m = 0; m < npert; m++) { Perturb *pert = &perturb[m]; if (pert->which == PAIR) - fprintf(logfile, " %s %s %d-%d %d-%d\n", pert->pstyle, pert->pparam, + fprintf(logfile, " pair %s %s %d-%d %d-%d\n", pert->pstyle, + pert->pparam, pert->ilo, pert->ihi, pert->jlo, pert->jhi); else if (pert->which == ATOM) - fprintf(logfile, " %d-%d charge\n", pert->ilo, pert->ihi); + fprintf(logfile, " atom charge %d-%d\n", pert->ilo, pert->ihi); } } } diff --git a/src/USER-FEP/compute_fep.h b/src/USER-FEP/compute_fep.h index 51fcbd5ea6..4a154b4685 100644 --- a/src/USER-FEP/compute_fep.h +++ b/src/USER-FEP/compute_fep.h @@ -12,7 +12,7 @@ ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- - Contributing author: Agilio Padua (ICCF,UBP,CNRS) + Contributing author: Agilio Padua (ENS de Lyon & CNRS) ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS diff --git a/src/USER-FEP/fix_adapt_fep.cpp b/src/USER-FEP/fix_adapt_fep.cpp index 48cc65fd8a..ab3d5da914 100644 --- a/src/USER-FEP/fix_adapt_fep.cpp +++ b/src/USER-FEP/fix_adapt_fep.cpp @@ -12,7 +12,7 @@ ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- - Charges by type and after option: Agilio Padua (Univ Blaise Pascal & CNRS) + Charges by type and after option: Agilio Padua (ENS de Lyon & CNRS) ------------------------------------------------------------------------- */ #include "fix_adapt_fep.h" From fddb62d0af032e0a1cf9da47a232952bef8a6987 Mon Sep 17 00:00:00 2001 From: Agilio Padua Date: Mon, 15 Feb 2021 15:00:34 +0100 Subject: [PATCH 028/249] Update affiliation in fep --- src/USER-FEP/pair_coul_cut_soft.cpp | 2 +- src/USER-FEP/pair_coul_long_soft.cpp | 2 +- src/USER-FEP/pair_lj_charmm_coul_long_soft.cpp | 2 +- src/USER-FEP/pair_lj_cut_coul_cut_soft.cpp | 2 +- src/USER-FEP/pair_lj_cut_coul_long_soft.cpp | 2 +- src/USER-FEP/pair_lj_cut_soft.cpp | 2 +- src/USER-FEP/pair_lj_cut_tip4p_long_soft.cpp | 2 +- src/USER-FEP/pair_tip4p_long_soft.cpp | 2 +- 8 files changed, 8 insertions(+), 8 deletions(-) diff --git a/src/USER-FEP/pair_coul_cut_soft.cpp b/src/USER-FEP/pair_coul_cut_soft.cpp index 0928e18d6a..a9a7e36bd6 100644 --- a/src/USER-FEP/pair_coul_cut_soft.cpp +++ b/src/USER-FEP/pair_coul_cut_soft.cpp @@ -12,7 +12,7 @@ ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- - Soft-core version: Agilio Padua (Univ Blaise Pascal & CNRS) + Soft-core version: Agilio Padua (ENS de Lyon & CNRS) ------------------------------------------------------------------------- */ #include "pair_coul_cut_soft.h" diff --git a/src/USER-FEP/pair_coul_long_soft.cpp b/src/USER-FEP/pair_coul_long_soft.cpp index 7f098f8b67..95285bdf4b 100644 --- a/src/USER-FEP/pair_coul_long_soft.cpp +++ b/src/USER-FEP/pair_coul_long_soft.cpp @@ -13,7 +13,7 @@ /* ---------------------------------------------------------------------- Contributing author: Paul Crozier (SNL) - Soft-core version: Agilio Padua (Univ Blaise Pascal & CNRS) + Soft-core version: Agilio Padua (ENS de Lyon & CNRS) ------------------------------------------------------------------------- */ #include "pair_coul_long_soft.h" diff --git a/src/USER-FEP/pair_lj_charmm_coul_long_soft.cpp b/src/USER-FEP/pair_lj_charmm_coul_long_soft.cpp index 6458bfe276..27968182e7 100644 --- a/src/USER-FEP/pair_lj_charmm_coul_long_soft.cpp +++ b/src/USER-FEP/pair_lj_charmm_coul_long_soft.cpp @@ -13,7 +13,7 @@ /* ---------------------------------------------------------------------- Contributing author: Paul Crozier (SNL) - Soft-core version: Agilio Padua (Univ Blaise Pascal & CNRS) + Soft-core version: Agilio Padua (ENS de Lyon & CNRS) ------------------------------------------------------------------------- */ #include "pair_lj_charmm_coul_long_soft.h" diff --git a/src/USER-FEP/pair_lj_cut_coul_cut_soft.cpp b/src/USER-FEP/pair_lj_cut_coul_cut_soft.cpp index f69ea9a5d9..abe683385e 100644 --- a/src/USER-FEP/pair_lj_cut_coul_cut_soft.cpp +++ b/src/USER-FEP/pair_lj_cut_coul_cut_soft.cpp @@ -12,7 +12,7 @@ ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- - Soft-core version: Agilio Padua (Univ Blaise Pascal & CNRS) + Soft-core version: Agilio Padua (ENS de Lyon & CNRS) ------------------------------------------------------------------------- */ #include "pair_lj_cut_coul_cut_soft.h" diff --git a/src/USER-FEP/pair_lj_cut_coul_long_soft.cpp b/src/USER-FEP/pair_lj_cut_coul_long_soft.cpp index 67b1c6086c..608e4a8244 100644 --- a/src/USER-FEP/pair_lj_cut_coul_long_soft.cpp +++ b/src/USER-FEP/pair_lj_cut_coul_long_soft.cpp @@ -13,7 +13,7 @@ /* ---------------------------------------------------------------------- Contributing author: Paul Crozier (SNL) - Soft-core version: Agilio Padua (Univ Blaise Pascal & CNRS) + Soft-core version: Agilio Padua (ENS de Lyon & CNRS) ------------------------------------------------------------------------- */ #include "pair_lj_cut_coul_long_soft.h" diff --git a/src/USER-FEP/pair_lj_cut_soft.cpp b/src/USER-FEP/pair_lj_cut_soft.cpp index c3574746e2..8c2f878a8d 100644 --- a/src/USER-FEP/pair_lj_cut_soft.cpp +++ b/src/USER-FEP/pair_lj_cut_soft.cpp @@ -13,7 +13,7 @@ /* ---------------------------------------------------------------------- Contributing author: Paul Crozier (SNL) - Soft-core version: Agilio Padua (Univ Blaise Pascal & CNRS) + Soft-core version: Agilio Padua (ENS de Lyon & CNRS) ------------------------------------------------------------------------- */ #include "pair_lj_cut_soft.h" diff --git a/src/USER-FEP/pair_lj_cut_tip4p_long_soft.cpp b/src/USER-FEP/pair_lj_cut_tip4p_long_soft.cpp index f397328f9c..7f9519083c 100644 --- a/src/USER-FEP/pair_lj_cut_tip4p_long_soft.cpp +++ b/src/USER-FEP/pair_lj_cut_tip4p_long_soft.cpp @@ -14,7 +14,7 @@ /* ---------------------------------------------------------------------- Contributing authors: Amalie Frischknecht and Ahmed Ismail (SNL) simpler force assignment added by Rolf Isele-Holder (Aachen University) - Soft-core version: Agilio Padua (Univ Blaise Pascal & CNRS) + Soft-core version: Agilio Padua (ENS de Lyon & CNRS) ------------------------------------------------------------------------- */ #include "pair_lj_cut_tip4p_long_soft.h" diff --git a/src/USER-FEP/pair_tip4p_long_soft.cpp b/src/USER-FEP/pair_tip4p_long_soft.cpp index caecb36d99..a72a0eb024 100644 --- a/src/USER-FEP/pair_tip4p_long_soft.cpp +++ b/src/USER-FEP/pair_tip4p_long_soft.cpp @@ -14,7 +14,7 @@ /* ---------------------------------------------------------------------- Contributing authors: Amalie Frischknecht and Ahmed Ismail (SNL) simpler force assignment added by Rolf Isele-Holder (Aachen University) - Soft-core version: Agilio Padua (Univ Blaise Pascal & CNRS) + Soft-core version: Agilio Padua (ENS de Lyon & CNRS) ------------------------------------------------------------------------- */ #include "pair_tip4p_long_soft.h" From 74fe20b9a99783c1f6020090e159944e8bf47571 Mon Sep 17 00:00:00 2001 From: Agilio Padua Date: Mon, 15 Feb 2021 15:05:40 +0100 Subject: [PATCH 029/249] Update affiliations --- doc/src/Tools.rst | 5 ++--- src/USER-DRUDE/README | 4 ++-- 2 files changed, 4 insertions(+), 5 deletions(-) diff --git a/doc/src/Tools.rst b/doc/src/Tools.rst index 8f0c06adec..abab37b080 100644 --- a/doc/src/Tools.rst +++ b/doc/src/Tools.rst @@ -267,7 +267,7 @@ data file in the required format. See the header of the polarizer.py file for details. The tool is authored by Agilio Padua and Alain Dequidt: agilio.padua -at univ-bpclermont.fr, alain.dequidt at univ-bpclermont.fr +at ens-lyon.fr, alain.dequidt at uca.fr ---------- @@ -341,8 +341,7 @@ The tools/fep directory contains Python scripts useful for post-processing results from performing free-energy perturbation simulations using the USER-FEP package. -The scripts were contributed by Agilio Padua (Universite Blaise -Pascal Clermont-Ferrand), agilio.padua at univ-bpclermont.fr. +The scripts were contributed by Agilio Padua (ENS de Lyon), agilio.padua at ens-lyon.fr. See README file in the tools/fep directory. diff --git a/src/USER-DRUDE/README b/src/USER-DRUDE/README index 179c1e1179..540e74279e 100644 --- a/src/USER-DRUDE/README +++ b/src/USER-DRUDE/README @@ -18,6 +18,6 @@ There are example scripts for using this package in examples/USER/drude. The person who created this package is Alain Dequidt at the Chemistry Institute of Clermont-Ferrand, Clermont University, France (alain.dequidt at uca.fr). Contact him directly if you have questions. -Co-authors: Julien Devémy, Agilio Padua. -Contributors: Kateryna Goloviznina, Zheng Gong. +Co-authors: Julien Devémy, Agilio Padua (ENS de Lyon). +Contributors: Kateryna Goloviznina, Zheng Gong (ENS de Lyon). From 9713c11d6cc5c2e3e0f76c99704f542931f253b5 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Pedro=20Antonio=20Santos=20Fl=C3=B3rez?= Date: Tue, 16 Feb 2021 12:27:12 -0300 Subject: [PATCH 030/249] Original MLIAP --- src/MLIAP/README | 0 src/MLIAP/compute_mliap.cpp | 0 src/MLIAP/compute_mliap.h | 0 src/MLIAP/mliap_data.cpp | 1 - src/MLIAP/mliap_data.h | 1 - src/MLIAP/mliap_descriptor.cpp | 0 src/MLIAP/mliap_descriptor.h | 0 src/MLIAP/mliap_descriptor_snap.cpp | 0 src/MLIAP/mliap_descriptor_snap.h | 0 src/MLIAP/mliap_model.cpp | 145 ++-------------- src/MLIAP/mliap_model.h | 6 +- src/MLIAP/mliap_model_linear.cpp | 0 src/MLIAP/mliap_model_linear.h | 0 src/MLIAP/mliap_model_nn.cpp | 219 ------------------------ src/MLIAP/mliap_model_nn.h | 60 ------- src/MLIAP/mliap_model_python.cpp | 0 src/MLIAP/mliap_model_python.h | 0 src/MLIAP/mliap_model_python_couple.pyx | 0 src/MLIAP/mliap_model_quadratic.cpp | 0 src/MLIAP/mliap_model_quadratic.h | 0 src/MLIAP/pair_mliap.cpp | 5 - src/MLIAP/pair_mliap.h | 0 22 files changed, 17 insertions(+), 420 deletions(-) mode change 100644 => 100755 src/MLIAP/README mode change 100644 => 100755 src/MLIAP/compute_mliap.cpp mode change 100644 => 100755 src/MLIAP/compute_mliap.h mode change 100644 => 100755 src/MLIAP/mliap_data.cpp mode change 100644 => 100755 src/MLIAP/mliap_data.h mode change 100644 => 100755 src/MLIAP/mliap_descriptor.cpp mode change 100644 => 100755 src/MLIAP/mliap_descriptor.h mode change 100644 => 100755 src/MLIAP/mliap_descriptor_snap.cpp mode change 100644 => 100755 src/MLIAP/mliap_descriptor_snap.h mode change 100644 => 100755 src/MLIAP/mliap_model.cpp mode change 100644 => 100755 src/MLIAP/mliap_model.h mode change 100644 => 100755 src/MLIAP/mliap_model_linear.cpp mode change 100644 => 100755 src/MLIAP/mliap_model_linear.h delete mode 100644 src/MLIAP/mliap_model_nn.cpp delete mode 100644 src/MLIAP/mliap_model_nn.h mode change 100644 => 100755 src/MLIAP/mliap_model_python.cpp mode change 100644 => 100755 src/MLIAP/mliap_model_python.h mode change 100644 => 100755 src/MLIAP/mliap_model_python_couple.pyx mode change 100644 => 100755 src/MLIAP/mliap_model_quadratic.cpp mode change 100644 => 100755 src/MLIAP/mliap_model_quadratic.h mode change 100644 => 100755 src/MLIAP/pair_mliap.cpp mode change 100644 => 100755 src/MLIAP/pair_mliap.h diff --git a/src/MLIAP/README b/src/MLIAP/README old mode 100644 new mode 100755 diff --git a/src/MLIAP/compute_mliap.cpp b/src/MLIAP/compute_mliap.cpp old mode 100644 new mode 100755 diff --git a/src/MLIAP/compute_mliap.h b/src/MLIAP/compute_mliap.h old mode 100644 new mode 100755 diff --git a/src/MLIAP/mliap_data.cpp b/src/MLIAP/mliap_data.cpp old mode 100644 new mode 100755 index 49b6740d7d..8eff580dd7 --- a/src/MLIAP/mliap_data.cpp +++ b/src/MLIAP/mliap_data.cpp @@ -44,7 +44,6 @@ MLIAPData::MLIAPData(LAMMPS *lmp, int gradgradflag_in, int *map_in, ndescriptors = descriptor->ndescriptors; nelements = descriptor->nelements; nparams = model->get_nparams(); - nlayers = model->nlayers; gamma_nnz = model->get_gamma_nnz(this); ndims_force = 3; diff --git a/src/MLIAP/mliap_data.h b/src/MLIAP/mliap_data.h old mode 100644 new mode 100755 index 4199187e2a..7fb60bd723 --- a/src/MLIAP/mliap_data.h +++ b/src/MLIAP/mliap_data.h @@ -41,7 +41,6 @@ class MLIAPData : protected Pointers { int ndescriptors; // number of descriptors int nparams; // number of model parameters per element int nelements; // number of elements - int nlayers; // number of layers per element // data structures for grad-grad list (gamma) diff --git a/src/MLIAP/mliap_descriptor.cpp b/src/MLIAP/mliap_descriptor.cpp old mode 100644 new mode 100755 diff --git a/src/MLIAP/mliap_descriptor.h b/src/MLIAP/mliap_descriptor.h old mode 100644 new mode 100755 diff --git a/src/MLIAP/mliap_descriptor_snap.cpp b/src/MLIAP/mliap_descriptor_snap.cpp old mode 100644 new mode 100755 diff --git a/src/MLIAP/mliap_descriptor_snap.h b/src/MLIAP/mliap_descriptor_snap.h old mode 100644 new mode 100755 diff --git a/src/MLIAP/mliap_model.cpp b/src/MLIAP/mliap_model.cpp old mode 100644 new mode 100755 index f738bac5b8..f993aeb725 --- a/src/MLIAP/mliap_model.cpp +++ b/src/MLIAP/mliap_model.cpp @@ -36,9 +36,7 @@ MLIAPModel::MLIAPModel(LAMMPS *lmp, char *) : Pointers(lmp) nparams = 0; nelements = 0; ndescriptors = 0; - nlayers = 0; nonlinearflag = 0; - nnflag = 0; } /* ---------------------------------------------------------------------- */ @@ -79,9 +77,6 @@ void MLIAPModel::set_ndescriptors(int ndescriptors_in) MLIAPModelSimple::MLIAPModelSimple(LAMMPS *lmp, char *coefffilename) : MLIAPModel(lmp, coefffilename) { coeffelem = nullptr; - nnodes = nullptr; - activation = nullptr; - scale = nullptr; if (coefffilename) read_coeffs(coefffilename); } @@ -90,11 +85,6 @@ MLIAPModelSimple::MLIAPModelSimple(LAMMPS *lmp, char *coefffilename) : MLIAPMode MLIAPModelSimple::~MLIAPModelSimple() { memory->destroy(coeffelem); - if (nnflag) { - memory->destroy(nnodes); - memory->destroy(activation); - memory->destroy(scale); - } } /* ---------------------------------------------------------------------- */ @@ -112,7 +102,7 @@ void MLIAPModelSimple::read_coeffs(char *coefffilename) coefffilename,utils::getsyserror())); } - char line[MAXLINE],*ptr, *tstr; + char line[MAXLINE],*ptr; int eof = 0; int n; @@ -133,10 +123,6 @@ void MLIAPModelSimple::read_coeffs(char *coefffilename) // strip comment, skip line if blank if ((ptr = strchr(line,'#'))) *ptr = '\0'; - if ((ptr = strstr(line,"nn"))) { - *ptr = '\0'; - nnflag = 1; - } nwords = utils::count_words(line); } if (nwords != 2) @@ -158,48 +144,10 @@ void MLIAPModelSimple::read_coeffs(char *coefffilename) memory->create(coeffelem,nelements,nparams,"mliap_snap_model:coeffelem"); - if (nnflag == 0) { - // Loop over nelements blocks in the coefficient file - for (int ielem = 0; ielem < nelements; ielem++) { - for (int icoeff = 0; icoeff < nparams; icoeff++) { - if (comm->me == 0) { - ptr = fgets(line,MAXLINE,fpcoeff); - if (ptr == nullptr) { - eof = 1; - fclose(fpcoeff); - } else n = strlen(line) + 1; - } - - MPI_Bcast(&eof,1,MPI_INT,0,world); - if (eof) - error->all(FLERR,"Incorrect format in MLIAPModel coefficient file"); - MPI_Bcast(&n,1,MPI_INT,0,world); - MPI_Bcast(line,n,MPI_CHAR,0,world); - - try { - ValueTokenizer coeffs(utils::trim_comment(line)); - if (coeffs.count() != 1) - throw TokenizerException("Wrong number of items",""); - coeffelem[ielem][icoeff] = coeffs.next_double(); - } catch (TokenizerException &e) { - error->all(FLERR,fmt::format("Incorrect format in MLIAPModel " - "coefficient file: {}",e.what())); - } - } - } - if (comm->me == 0) fclose(fpcoeff); - } - - // set up the NN parameters - - else { - int stats = 0; - int ielem = 0; - int l = 0; - - while (1) { + for (int ielem = 0; ielem < nelements; ielem++) { + for (int icoeff = 0; icoeff < nparams; icoeff++) { if (comm->me == 0) { ptr = fgets(line,MAXLINE,fpcoeff); if (ptr == nullptr) { @@ -209,80 +157,24 @@ void MLIAPModelSimple::read_coeffs(char *coefffilename) } MPI_Bcast(&eof,1,MPI_INT,0,world); - if (eof) break; + if (eof) + error->all(FLERR,"Incorrect format in MLIAPModel coefficient file"); MPI_Bcast(&n,1,MPI_INT,0,world); MPI_Bcast(line,n,MPI_CHAR,0,world); - - // strip comment, skip line if blank - if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = utils::trim_and_count_words(line); - if (nwords == 0) continue; - - if (stats == 0) { // Header NET - tstr = strtok(line,"' \t\n\r\f"); - if (strncmp(tstr, "NET", 3) != 0) error->all(FLERR,"Incorrect format in NET coefficient file"); - - ndescriptors = atoi(strtok(nullptr,"' \t\n\r\f")); - nlayers = atoi(strtok(nullptr,"' \t\n\r\f")); - - memory->create(activation,nlayers,"mliap_model:activation"); - memory->create(nnodes,nlayers,"mliap_model:nnodes"); - memory->create(scale,nelements,2,ndescriptors,"mliap_model:scale"); - - for (int ilayer = 0; ilayer < nlayers; ilayer++) { - tstr = strtok(NULL,"' \t\n\r\f"); - nnodes[ilayer] = atoi(strtok(NULL,"' \t\n\r\f")); - - if (strncmp(tstr, "linear", 6) == 0) activation[ilayer] = 0; - else if (strncmp(tstr, "sigmoid", 7) == 0) activation[ilayer] = 1; - else if (strncmp(tstr, "tanh", 4) == 0) activation[ilayer] = 2; - else if (strncmp(tstr, "relu", 4) == 0) activation[ilayer] = 3; - else activation[ilayer] = 4; - } - - stats = 1; - - } else if (stats == 1) { - scale[ielem][0][l] = atof(strtok(line,"' \t\n\r\f")); - for (int icoeff = 1; icoeff < nwords; icoeff++) { - scale[ielem][0][l+icoeff] = atof(strtok(nullptr,"' \t\n\r\f")); - } - l += nwords; - if (l == ndescriptors) { - stats = 2; - l = 0; - } - - } else if (stats == 2) { - scale[ielem][1][l] = atof(strtok(line,"' \t\n\r\f")); - for (int icoeff = 1; icoeff < nwords; icoeff++) { - scale[ielem][1][l+icoeff] = atof(strtok(nullptr,"' \t\n\r\f")); - } - l += nwords; - if (l == ndescriptors) { - stats = 3; - l = 0; - } - - // set up coeff lists - - } else if (stats == 3) { - // if (nwords > 30) error->all(FLERR,"Wrong number of items per line, max 30"); - - coeffelem[ielem][l] = atof(strtok(line,"' \t\n\r\f")); - for (int icoeff = 1; icoeff < nwords; icoeff++) { - coeffelem[ielem][l+icoeff] = atof(strtok(nullptr,"' \t\n\r\f")); - } - l += nwords; - if (l == nparams) { - stats = 0; - ielem++; - } + try { + ValueTokenizer coeffs(utils::trim_comment(line)); + if (coeffs.count() != 1) + throw TokenizerException("Wrong number of items",""); + coeffelem[ielem][icoeff] = coeffs.next_double(); + } catch (TokenizerException &e) { + error->all(FLERR,fmt::format("Incorrect format in MLIAPModel " + "coefficient file: {}",e.what())); } } - if (comm->me == 0) fclose(fpcoeff); } + + if (comm->me == 0) fclose(fpcoeff); } /* ---------------------------------------------------------------------- @@ -293,12 +185,7 @@ double MLIAPModelSimple::memory_usage() { double bytes = 0; - bytes += (double)nelements*nparams*sizeof(double); // coeffelem - if (nnflag) { - bytes += (double)nelements*2*ndescriptors*sizeof(double); // scale - bytes += (int)nlayers*sizeof(int); // nnodes - bytes += (int)nlayers*sizeof(int); // activation - } + bytes += (double)nelements*nparams*sizeof(double); // coeffelem return bytes; } diff --git a/src/MLIAP/mliap_model.h b/src/MLIAP/mliap_model.h old mode 100644 new mode 100755 index 9506f063c2..96cfff0a3d --- a/src/MLIAP/mliap_model.h +++ b/src/MLIAP/mliap_model.h @@ -33,10 +33,8 @@ public: virtual double memory_usage()=0; int nelements; // # of unique elements int nonlinearflag; // 1 if gradient() requires descriptors - int nnflag; // 1 if model is nn int ndescriptors; // number of descriptors int nparams; // number of parameters per element - int nlayers; // number of layers per element protected: virtual void read_coeffs(char *)=0; @@ -49,11 +47,9 @@ public: virtual double memory_usage(); protected: - int *activation; // activation functions - int *nnodes; // number of nodes per layer - double ***scale; // element scale values double **coeffelem; // element coefficients virtual void read_coeffs(char *); + }; } diff --git a/src/MLIAP/mliap_model_linear.cpp b/src/MLIAP/mliap_model_linear.cpp old mode 100644 new mode 100755 diff --git a/src/MLIAP/mliap_model_linear.h b/src/MLIAP/mliap_model_linear.h old mode 100644 new mode 100755 diff --git a/src/MLIAP/mliap_model_nn.cpp b/src/MLIAP/mliap_model_nn.cpp deleted file mode 100644 index a49a6d1665..0000000000 --- a/src/MLIAP/mliap_model_nn.cpp +++ /dev/null @@ -1,219 +0,0 @@ -/* ---------------------------------------------------------------------- - LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov - - Copyright (2003) Sandia Corporation. Under the terms of Contract - DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains - certain rights in this software. This software is distributed under - the GNU General Public License. - - See the README file in the top-level LAMMPS directory. -------------------------------------------------------------------------- */ - -#include "mliap_model_nn.h" -#include "pair_mliap.h" -#include "mliap_data.h" -#include "error.h" - -using namespace LAMMPS_NS; - -/* ---------------------------------------------------------------------- */ - -MLIAPModelNN::MLIAPModelNN(LAMMPS* lmp, char* coefffilename) : - MLIAPModelSimple(lmp, coefffilename) -{ - ndescriptors = ndescriptors; -} - -/* ---------------------------------------------------------------------- */ - -MLIAPModelNN::~MLIAPModelNN(){} - -/* ---------------------------------------------------------------------- - get number of parameters - ---------------------------------------------------------------------- */ - -int MLIAPModelNN::get_nparams() -{ - if (nparams == 0) { - if (ndescriptors == 0) error->all(FLERR,"ndescriptors not defined"); - } - return nparams; -} - -/* ---------------------------------------------------------------------- - Calculate model gradients w.r.t descriptors - for each atom beta_i = dE(B_i)/dB_i - ---------------------------------------------------------------------- */ - -void MLIAPModelNN::compute_gradients(MLIAPData* data) -{ - data->energy = 0.0; - - for (int ii = 0; ii < data->natoms; ii++) { - const int ielem = data->ielems[ii]; - const int nl = data->nlayers; - - double* coeffi = coeffelem[ielem]; - double** scalei = scale[ielem]; - double **nodes, **dnodes, **bnodes; - - nodes = new double*[nl]; - dnodes = new double*[nl]; - bnodes = new double*[nl]; - for (int l=0; lndescriptors; icoeff++) { - nodes[0][n] += coeffi[n*((data->ndescriptors)+1)+icoeff+1] * (data->descriptors[ii][icoeff] - scalei[0][icoeff]) / scalei[1][icoeff]; - } - if (activation[0] == 1) { - nodes[0][n] = sigm(nodes[0][n] + coeffi[n*((data->ndescriptors)+1)], dnodes[0][n]); - } - else if (activation[0] == 2) { - nodes[0][n] = tanh(nodes[0][n] + coeffi[n*((data->ndescriptors)+1)], dnodes[0][n]); - } - else if (activation[0] == 3) { - nodes[0][n] = relu(nodes[0][n] + coeffi[n*((data->ndescriptors)+1)], dnodes[0][n]); - } - else { - nodes[0][n] += coeffi[n*((data->ndescriptors)+1)]; - dnodes[0][n] = 1; - } - } - - // hidden~output - int k = 0; - if (nl > 1) { - k += ((data->ndescriptors)+1)*nnodes[0]; - for (int l=1; l < nl; l++) { - for (int n=0; n < nnodes[l]; n++) { - nodes[l][n] = 0; - for (int j=0; j < nnodes[l-1]; j++) { - nodes[l][n] += coeffi[k+n*(nnodes[l-1]+1)+j+1] * nodes[l-1][j]; - } - if (activation[l] == 1) { - nodes[l][n] = sigm(nodes[l][n] + coeffi[k+n*(nnodes[l-1]+1)], dnodes[l][n]); - } - else if (activation[l] == 2) { - nodes[l][n] = tanh(nodes[l][n] + coeffi[k+n*(nnodes[l-1]+1)], dnodes[l][n]); - } - else if (activation[l] == 3) { - nodes[l][n] = relu(nodes[l][n] + coeffi[k+n*(nnodes[l-1]+1)], dnodes[l][n]); - } - else { - nodes[l][n] += coeffi[k+n*(nnodes[l-1]+1)]; - dnodes[l][n] = 1; - } - } - k += (nnodes[l-1]+1)*nnodes[l]; - } - } - - // backwardprop - // output layer dnode initialized to 1. - - for (int n=0; n 1) { - for (int l=nl-1; l>0; l--) { - k -= (nnodes[l-1]+1)*nnodes[l]; - for (int n=0; n= 1) { - bnodes[l-1][n] *= dnodes[l-1][n]; - } - } - } - } - - for (int icoeff = 0; icoeff < data->ndescriptors; icoeff++) { - data->betas[ii][icoeff] = 0; - for (int j=0; jbetas[ii][icoeff] += coeffi[j*((data->ndescriptors)+1)+icoeff+1] * bnodes[0][j]; - } - data->betas[ii][icoeff] = data->betas[ii][icoeff]/scalei[1][icoeff]; - } - - if (data->eflag) { - - // energy of atom I (E_i) - - double etmp = nodes[nl-1][0]; - - data->energy += etmp; - data->eatoms[ii] = etmp; - } - // Deleting the variables - - for (int n=0; nall(FLERR,"compute_gradgrads not implemented"); -} - -/* ---------------------------------------------------------------------- - calculate gradients of forces w.r.t. parameters - egradient is derivative of energy w.r.t. parameters - ---------------------------------------------------------------------- */ - -void MLIAPModelNN::compute_force_gradients(class MLIAPData* data) -{ - error->all(FLERR,"compute_force_gradients not implemented"); -} - -/* ---------------------------------------------------------------------- - count the number of non-zero entries in gamma matrix - ---------------------------------------------------------------------- */ - -int MLIAPModelNN::get_gamma_nnz(class MLIAPData* data) -{ - // todo: get_gamma_nnz - return 0; -} - diff --git a/src/MLIAP/mliap_model_nn.h b/src/MLIAP/mliap_model_nn.h deleted file mode 100644 index aa9f6a2338..0000000000 --- a/src/MLIAP/mliap_model_nn.h +++ /dev/null @@ -1,60 +0,0 @@ -/* -*- c++ -*- ---------------------------------------------------------- - LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov - - Copyright (2003) Sandia Corporation. Under the terms of Contract - DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains - certain rights in this software. This software is distributed under - the GNU General Public License. - - See the README file in the top-level LAMMPS directory. -------------------------------------------------------------------------- */ - -#ifndef LMP_MLIAP_MODEL_NN_H -#define LMP_MLIAP_MODEL_NN_H - -#include "mliap_model.h" -#include - -namespace LAMMPS_NS { - -class MLIAPModelNN : public MLIAPModelSimple { -public: - MLIAPModelNN(LAMMPS*, char* = nullptr); - ~MLIAPModelNN(); - virtual int get_nparams(); - virtual int get_gamma_nnz(class MLIAPData*); - virtual void compute_gradients(class MLIAPData*); - virtual void compute_gradgrads(class MLIAPData*); - virtual void compute_force_gradients(class MLIAPData*); - -protected: -}; - -} - -static inline double sigm(double x, double &deriv) { - double expl = 1./(1.+exp(-x)); - deriv = expl*(1-expl); - return expl; -} - -static inline double tanh(double x, double &deriv) { - double expl = 2./(1.+exp(-2.*x))-1; - deriv = 1.-expl*expl; - return expl; -} - -static inline double relu(double x, double &deriv) { - if (x > 0) { - deriv = 1.; - return x; - } else { - deriv = 0.; - return 0; - } -} - -#endif - diff --git a/src/MLIAP/mliap_model_python.cpp b/src/MLIAP/mliap_model_python.cpp old mode 100644 new mode 100755 diff --git a/src/MLIAP/mliap_model_python.h b/src/MLIAP/mliap_model_python.h old mode 100644 new mode 100755 diff --git a/src/MLIAP/mliap_model_python_couple.pyx b/src/MLIAP/mliap_model_python_couple.pyx old mode 100644 new mode 100755 diff --git a/src/MLIAP/mliap_model_quadratic.cpp b/src/MLIAP/mliap_model_quadratic.cpp old mode 100644 new mode 100755 diff --git a/src/MLIAP/mliap_model_quadratic.h b/src/MLIAP/mliap_model_quadratic.h old mode 100644 new mode 100755 diff --git a/src/MLIAP/pair_mliap.cpp b/src/MLIAP/pair_mliap.cpp old mode 100644 new mode 100755 index f280795399..ef8a4c974e --- a/src/MLIAP/pair_mliap.cpp +++ b/src/MLIAP/pair_mliap.cpp @@ -20,7 +20,6 @@ #include "mliap_data.h" #include "mliap_model_linear.h" #include "mliap_model_quadratic.h" -#include "mliap_model_nn.h" #include "mliap_descriptor_snap.h" #ifdef MLIAP_PYTHON #include "mliap_model_python.h" @@ -153,10 +152,6 @@ void PairMLIAP::settings(int narg, char ** arg) if (iarg+3 > narg) error->all(FLERR,"Illegal pair_style mliap command"); model = new MLIAPModelQuadratic(lmp,arg[iarg+2]); iarg += 3; - } else if (strcmp(arg[iarg+1],"nn") == 0) { - if (iarg+3 > narg) error->all(FLERR,"Illegal pair_style mliap command"); - model = new MLIAPModelNN(lmp,arg[iarg+2]); - iarg += 3; #ifdef MLIAP_PYTHON } else if (strcmp(arg[iarg+1],"mliappy") == 0) { if (iarg+3 > narg) error->all(FLERR,"Illegal pair_style mliap command"); diff --git a/src/MLIAP/pair_mliap.h b/src/MLIAP/pair_mliap.h old mode 100644 new mode 100755 From 2512b3b942cdd06d054b5d124eaac6b1744e9923 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Pedro=20Antonio=20Santos=20Fl=C3=B3rez?= Date: Tue, 16 Feb 2021 12:28:11 -0300 Subject: [PATCH 031/249] Adding nn model --- src/MLIAP/mliap_model_nn.cpp | 393 +++++++++++++++++++++++++++++++++++ src/MLIAP/mliap_model_nn.h | 68 ++++++ src/MLIAP/pair_mliap.cpp | 5 + 3 files changed, 466 insertions(+) create mode 100644 src/MLIAP/mliap_model_nn.cpp create mode 100644 src/MLIAP/mliap_model_nn.h mode change 100755 => 100644 src/MLIAP/pair_mliap.cpp diff --git a/src/MLIAP/mliap_model_nn.cpp b/src/MLIAP/mliap_model_nn.cpp new file mode 100644 index 0000000000..8d8be35d0e --- /dev/null +++ b/src/MLIAP/mliap_model_nn.cpp @@ -0,0 +1,393 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://lammps.sandia.gov/, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include "mliap_model_nn.h" +#include "pair_mliap.h" +#include "mliap_data.h" +#include "error.h" + +#include "comm.h" +#include "memory.h" +#include "tokenizer.h" + +using namespace LAMMPS_NS; + +#define MAXLINE 1024 + +/* ---------------------------------------------------------------------- */ + +MLIAPModelNN::MLIAPModelNN(LAMMPS* lmp, char* coefffilename) : + MLIAPModel(lmp, coefffilename) +{ + coeffelem = nullptr; + nnodes = nullptr; + activation = nullptr; + scale = nullptr; + if (coefffilename) read_coeffs(coefffilename); +} + +/* ---------------------------------------------------------------------- */ + +MLIAPModelNN::~MLIAPModelNN() +{ + memory->destroy(coeffelem); + memory->destroy(nnodes); + memory->destroy(activation); + memory->destroy(scale); +} + +/* ---------------------------------------------------------------------- + get number of parameters + ---------------------------------------------------------------------- */ + +int MLIAPModelNN::get_nparams() +{ + if (nparams == 0) { + if (ndescriptors == 0) error->all(FLERR,"ndescriptors not defined"); + } + return nparams; +} + +void MLIAPModelNN::read_coeffs(char *coefffilename) +{ + + // open coefficient file on proc 0 + + FILE *fpcoeff; + if (comm->me == 0) { + fpcoeff = utils::open_potential(coefffilename,lmp,nullptr); + if (fpcoeff == nullptr) + error->one(FLERR,fmt::format("Cannot open MLIAPModel coeff file {}: {}", + coefffilename,utils::getsyserror())); + } + + char line[MAXLINE],*ptr, *tstr; + int eof = 0; + + int n; + int nwords = 0; + while (nwords == 0) { + if (comm->me == 0) { + ptr = fgets(line,MAXLINE,fpcoeff); + if (ptr == nullptr) { + eof = 1; + fclose(fpcoeff); + } else n = strlen(line) + 1; + } + MPI_Bcast(&eof,1,MPI_INT,0,world); + if (eof) break; + MPI_Bcast(&n,1,MPI_INT,0,world); + MPI_Bcast(line,n,MPI_CHAR,0,world); + + // strip comment, skip line if blank + + if ((ptr = strchr(line,'#'))) *ptr = '\0'; + if ((ptr = strstr(line,"nn"))) { + *ptr = '\0'; + } + nwords = utils::count_words(line); + } + if (nwords != 2) + error->all(FLERR,"Incorrect format in MLIAPModel coefficient file"); + + // words = ptrs to all words in line + // strip single and double quotes from words + + try { + ValueTokenizer coeffs(line); + nelements = coeffs.next_int(); + nparams = coeffs.next_int(); + } catch (TokenizerException &e) { + error->all(FLERR,fmt::format("Incorrect format in MLIAPModel coefficient " + "file: {}",e.what())); + } + + // set up coeff lists + + memory->create(coeffelem,nelements,nparams,"mliap_snap_model:coeffelem"); + + int stats = 0; + int ielem = 0; + int l = 0; + + while (1) { + if (comm->me == 0) { + ptr = fgets(line,MAXLINE,fpcoeff); + if (ptr == nullptr) { + eof = 1; + fclose(fpcoeff); + } else n = strlen(line) + 1; + } + + MPI_Bcast(&eof,1,MPI_INT,0,world); + if (eof) break; + MPI_Bcast(&n,1,MPI_INT,0,world); + MPI_Bcast(line,n,MPI_CHAR,0,world); + + // strip comment, skip line if blank + + if ((ptr = strchr(line,'#'))) *ptr = '\0'; + nwords = utils::trim_and_count_words(line); + if (nwords == 0) continue; + + if (stats == 0) { // Header NET + tstr = strtok(line,"' \t\n\r\f"); + if (strncmp(tstr, "NET", 3) != 0) error->all(FLERR,"Incorrect format in NET coefficient file"); + + ndescriptors = atoi(strtok(nullptr,"' \t\n\r\f")); + nlayers = atoi(strtok(nullptr,"' \t\n\r\f")); + + memory->create(activation,nlayers,"mliap_model:activation"); + memory->create(nnodes,nlayers,"mliap_model:nnodes"); + memory->create(scale,nelements,2,ndescriptors,"mliap_model:scale"); + + for (int ilayer = 0; ilayer < nlayers; ilayer++) { + tstr = strtok(NULL,"' \t\n\r\f"); + nnodes[ilayer] = atoi(strtok(NULL,"' \t\n\r\f")); + + if (strncmp(tstr, "linear", 6) == 0) activation[ilayer] = 0; + else if (strncmp(tstr, "sigmoid", 7) == 0) activation[ilayer] = 1; + else if (strncmp(tstr, "tanh", 4) == 0) activation[ilayer] = 2; + else if (strncmp(tstr, "relu", 4) == 0) activation[ilayer] = 3; + else activation[ilayer] = 4; + } + + stats = 1; + + } else if (stats == 1) { + scale[ielem][0][l] = atof(strtok(line,"' \t\n\r\f")); + for (int icoeff = 1; icoeff < nwords; icoeff++) { + scale[ielem][0][l+icoeff] = atof(strtok(nullptr,"' \t\n\r\f")); + } + l += nwords; + if (l == ndescriptors) { + stats = 2; + l = 0; + } + + } else if (stats == 2) { + scale[ielem][1][l] = atof(strtok(line,"' \t\n\r\f")); + for (int icoeff = 1; icoeff < nwords; icoeff++) { + scale[ielem][1][l+icoeff] = atof(strtok(nullptr,"' \t\n\r\f")); + } + l += nwords; + if (l == ndescriptors) { + stats = 3; + l = 0; + } + + // set up coeff lists + + } else if (stats == 3) { + // if (nwords > 30) error->all(FLERR,"Wrong number of items per line, max 30"); + + coeffelem[ielem][l] = atof(strtok(line,"' \t\n\r\f")); + for (int icoeff = 1; icoeff < nwords; icoeff++) { + coeffelem[ielem][l+icoeff] = atof(strtok(nullptr,"' \t\n\r\f")); + } + l += nwords; + if (l == nparams) { + stats = 0; + ielem++; + } + } + } + if (comm->me == 0) fclose(fpcoeff); +} + + +/* ---------------------------------------------------------------------- + Calculate model gradients w.r.t descriptors + for each atom beta_i = dE(B_i)/dB_i + ---------------------------------------------------------------------- */ + +void MLIAPModelNN::compute_gradients(MLIAPData* data) +{ + data->energy = 0.0; + + for (int ii = 0; ii < data->natoms; ii++) { + const int ielem = data->ielems[ii]; + const int nl = nlayers; + + double* coeffi = coeffelem[ielem]; + double** scalei = scale[ielem]; + double **nodes, **dnodes, **bnodes; + + nodes = new double*[nl]; + dnodes = new double*[nl]; + bnodes = new double*[nl]; + for (int l=0; lndescriptors; icoeff++) { + nodes[0][n] += coeffi[n*((data->ndescriptors)+1)+icoeff+1] * (data->descriptors[ii][icoeff] - scalei[0][icoeff]) / scalei[1][icoeff]; + } + if (activation[0] == 1) { + nodes[0][n] = sigm(nodes[0][n] + coeffi[n*((data->ndescriptors)+1)], dnodes[0][n]); + } + else if (activation[0] == 2) { + nodes[0][n] = tanh(nodes[0][n] + coeffi[n*((data->ndescriptors)+1)], dnodes[0][n]); + } + else if (activation[0] == 3) { + nodes[0][n] = relu(nodes[0][n] + coeffi[n*((data->ndescriptors)+1)], dnodes[0][n]); + } + else { + nodes[0][n] += coeffi[n*((data->ndescriptors)+1)]; + dnodes[0][n] = 1; + } + } + + // hidden~output + int k = 0; + if (nl > 1) { + k += ((data->ndescriptors)+1)*nnodes[0]; + for (int l=1; l < nl; l++) { + for (int n=0; n < nnodes[l]; n++) { + nodes[l][n] = 0; + for (int j=0; j < nnodes[l-1]; j++) { + nodes[l][n] += coeffi[k+n*(nnodes[l-1]+1)+j+1] * nodes[l-1][j]; + } + if (activation[l] == 1) { + nodes[l][n] = sigm(nodes[l][n] + coeffi[k+n*(nnodes[l-1]+1)], dnodes[l][n]); + } + else if (activation[l] == 2) { + nodes[l][n] = tanh(nodes[l][n] + coeffi[k+n*(nnodes[l-1]+1)], dnodes[l][n]); + } + else if (activation[l] == 3) { + nodes[l][n] = relu(nodes[l][n] + coeffi[k+n*(nnodes[l-1]+1)], dnodes[l][n]); + } + else { + nodes[l][n] += coeffi[k+n*(nnodes[l-1]+1)]; + dnodes[l][n] = 1; + } + } + k += (nnodes[l-1]+1)*nnodes[l]; + } + } + + // backwardprop + // output layer dnode initialized to 1. + + for (int n=0; n 1) { + for (int l=nl-1; l>0; l--) { + k -= (nnodes[l-1]+1)*nnodes[l]; + for (int n=0; n= 1) { + bnodes[l-1][n] *= dnodes[l-1][n]; + } + } + } + } + + for (int icoeff = 0; icoeff < data->ndescriptors; icoeff++) { + data->betas[ii][icoeff] = 0; + for (int j=0; jbetas[ii][icoeff] += coeffi[j*((data->ndescriptors)+1)+icoeff+1] * bnodes[0][j]; + } + data->betas[ii][icoeff] = data->betas[ii][icoeff]/scalei[1][icoeff]; + } + + if (data->eflag) { + + // energy of atom I (E_i) + + double etmp = nodes[nl-1][0]; + + data->energy += etmp; + data->eatoms[ii] = etmp; + } + // Deleting the variables + + for (int n=0; nall(FLERR,"compute_gradgrads not implemented"); +} + +/* ---------------------------------------------------------------------- + calculate gradients of forces w.r.t. parameters + egradient is derivative of energy w.r.t. parameters + ---------------------------------------------------------------------- */ + +void MLIAPModelNN::compute_force_gradients(class MLIAPData* data) +{ + error->all(FLERR,"compute_force_gradients not implemented"); +} + +/* ---------------------------------------------------------------------- + count the number of non-zero entries in gamma matrix + ---------------------------------------------------------------------- */ + +int MLIAPModelNN::get_gamma_nnz(class MLIAPData* data) +{ + // todo: get_gamma_nnz + return 0; +} + +double MLIAPModelNN::memory_usage() +{ + double bytes = 0; + + bytes += (double)nelements*nparams*sizeof(double); // coeffelem + bytes += (double)nelements*2*ndescriptors*sizeof(double); // scale + bytes += (int)nlayers*sizeof(int); // nnodes + bytes += (int)nlayers*sizeof(int); // activation + return bytes; +} diff --git a/src/MLIAP/mliap_model_nn.h b/src/MLIAP/mliap_model_nn.h new file mode 100644 index 0000000000..8facf9d446 --- /dev/null +++ b/src/MLIAP/mliap_model_nn.h @@ -0,0 +1,68 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifndef LMP_MLIAP_MODEL_NN_H +#define LMP_MLIAP_MODEL_NN_H + +#include "mliap_model.h" +#include + +namespace LAMMPS_NS { + +class MLIAPModelNN : public MLIAPModel { +public: + MLIAPModelNN(LAMMPS*, char* = nullptr); + ~MLIAPModelNN(); + virtual int get_nparams(); + virtual int get_gamma_nnz(class MLIAPData*); + virtual void compute_gradients(class MLIAPData*); + virtual void compute_gradgrads(class MLIAPData*); + virtual void compute_force_gradients(class MLIAPData*); + virtual double memory_usage(); + + int nlayers; // number of layers per element + +protected: + int *activation; // activation functions + int *nnodes; // number of nodes per layer + double ***scale; // element scale values + double **coeffelem; // element coefficients + virtual void read_coeffs(char *); +}; + +} + +static inline double sigm(double x, double &deriv) { + double expl = 1./(1.+exp(-x)); + deriv = expl*(1-expl); + return expl; +} + +static inline double tanh(double x, double &deriv) { + double expl = 2./(1.+exp(-2.*x))-1; + deriv = 1.-expl*expl; + return expl; +} + +static inline double relu(double x, double &deriv) { + if (x > 0) { + deriv = 1.; + return x; + } else { + deriv = 0.; + return 0; + } +} + +#endif + diff --git a/src/MLIAP/pair_mliap.cpp b/src/MLIAP/pair_mliap.cpp old mode 100755 new mode 100644 index ef8a4c974e..f280795399 --- a/src/MLIAP/pair_mliap.cpp +++ b/src/MLIAP/pair_mliap.cpp @@ -20,6 +20,7 @@ #include "mliap_data.h" #include "mliap_model_linear.h" #include "mliap_model_quadratic.h" +#include "mliap_model_nn.h" #include "mliap_descriptor_snap.h" #ifdef MLIAP_PYTHON #include "mliap_model_python.h" @@ -152,6 +153,10 @@ void PairMLIAP::settings(int narg, char ** arg) if (iarg+3 > narg) error->all(FLERR,"Illegal pair_style mliap command"); model = new MLIAPModelQuadratic(lmp,arg[iarg+2]); iarg += 3; + } else if (strcmp(arg[iarg+1],"nn") == 0) { + if (iarg+3 > narg) error->all(FLERR,"Illegal pair_style mliap command"); + model = new MLIAPModelNN(lmp,arg[iarg+2]); + iarg += 3; #ifdef MLIAP_PYTHON } else if (strcmp(arg[iarg+1],"mliappy") == 0) { if (iarg+3 > narg) error->all(FLERR,"Illegal pair_style mliap command"); From 96643cc5ec37badc956ce6944f71e18b94b5ebf8 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Pedro=20Antonio=20Santos=20Fl=C3=B3rez?= Date: Tue, 16 Feb 2021 12:31:29 -0300 Subject: [PATCH 032/249] Updating README file --- src/MLIAP/README.md | 41 +++++++++++++++++++++++++++++++++++++++++ 1 file changed, 41 insertions(+) create mode 100644 src/MLIAP/README.md diff --git a/src/MLIAP/README.md b/src/MLIAP/README.md new file mode 100644 index 0000000000..65e6a4cc36 --- /dev/null +++ b/src/MLIAP/README.md @@ -0,0 +1,41 @@ +This package provides a general interface to families of machine-learning interatomic potentials (MLIAPs). +This interface consists of a `mliap pair style` and a `mliap compute`. +The `mliap pair style` is used when running simulations with energies and +forces calculated by an MLIAP. The interface allows separate +definitions of the interatomic potential functional form (`model`) +and the geometric quantities that characterize the atomic positions +(`descriptor`). By defining `model` and `descriptor` separately, +it is possible to use many different models with a given descriptor, +or many different descriptors with a given model. The pair_style +supports the following models: + +- `linear`, +- `quadratic`, +- `nn` (neural networks) +- `mliappy` (general Python interface to things like PyTorch). + +It currently supports only one class of descriptors, `sna`, the SNAP descriptors. +It is straightforward to add new descriptor and model styles. + +The `mliap compute` style provides gradients of the energy, force, +and stress tensor w.r.t. model parameters. +These are useful when training MLIAPs to match target data. +Any `model` or `descriptor` that has been implemented for the +`mliap` pair style can also be accessed by the `mliap` compute. +In addition to the energy, force, and stress gradients, w.r.t. +each `model` parameter, the compute also calculates the energy, +force, and stress contributions from a user-specified +reference potential. + +## Generating the model files from the third-party packages +- To train the `linear` and `quardratic` model with the SNAP descritptors, see the examples in [FitSNAP](https://github.com/FitSNAP/FitSNAP). +- To train the `nn` model with the SNAP descriptors, check the examples in [PyXtal\_FF](https://github.com/qzhu2017/PyXtal_FF). + +## Building MLIAP with Python support + +The `mliappy` energy model requires that the MLIAP package be compiled with Python support enabled. This extension, written by Nick Lubbers (LANL), provides a coupling to PyTorch and other Python modules. This should be automatically enabled by default if the prerequisite software is installed. It can be enforced during CMake configuration by setting the variable `MLIAP_ENABLE_PYTHON=yes` or for conventional build by adding `-DMLIAP_PYTHON` to the `LMP_INC` variable in your makefile and running the cythonize script on the .pyx file(s) copied to the src folder. + +This requires to also install the PYTHON package and have the [cython](https://cython.org) software installed. During configuration/compilation +the cythonize script will be used to convert the provided .pyx file(s) to C++ code. Please do not run the cythonize script in the src/MLIAP folder. If you have done so by accident, you need to delete the generated .cpp and .h file(s) in the src/MLIAP folder or there may be problems during compilation. + +More information on building LAMMPS with this package is [here](https://lammps.sandia.gov/doc/Build_extras.html#mliap). From 7bdbdad2719fa4abcc431402946199a4fe38b9f9 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Pedro=20Antonio=20Santos=20Fl=C3=B3rez?= Date: Tue, 16 Feb 2021 14:07:16 -0300 Subject: [PATCH 033/249] Update mliap_model_nn.cpp --- src/MLIAP/mliap_model_nn.cpp | 173 +++++++++++++++++------------------ 1 file changed, 85 insertions(+), 88 deletions(-) diff --git a/src/MLIAP/mliap_model_nn.cpp b/src/MLIAP/mliap_model_nn.cpp index 8d8be35d0e..018641e3c9 100644 --- a/src/MLIAP/mliap_model_nn.cpp +++ b/src/MLIAP/mliap_model_nn.cpp @@ -92,9 +92,6 @@ void MLIAPModelNN::read_coeffs(char *coefffilename) // strip comment, skip line if blank if ((ptr = strchr(line,'#'))) *ptr = '\0'; - if ((ptr = strstr(line,"nn"))) { - *ptr = '\0'; - } nwords = utils::count_words(line); } if (nwords != 2) @@ -116,93 +113,93 @@ void MLIAPModelNN::read_coeffs(char *coefffilename) memory->create(coeffelem,nelements,nparams,"mliap_snap_model:coeffelem"); - int stats = 0; - int ielem = 0; - int l = 0; + int stats = 0; + int ielem = 0; + int l = 0; - while (1) { - if (comm->me == 0) { - ptr = fgets(line,MAXLINE,fpcoeff); - if (ptr == nullptr) { - eof = 1; - fclose(fpcoeff); - } else n = strlen(line) + 1; - } - - MPI_Bcast(&eof,1,MPI_INT,0,world); - if (eof) break; - MPI_Bcast(&n,1,MPI_INT,0,world); - MPI_Bcast(line,n,MPI_CHAR,0,world); - - // strip comment, skip line if blank - - if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = utils::trim_and_count_words(line); - if (nwords == 0) continue; - - if (stats == 0) { // Header NET - tstr = strtok(line,"' \t\n\r\f"); - if (strncmp(tstr, "NET", 3) != 0) error->all(FLERR,"Incorrect format in NET coefficient file"); - - ndescriptors = atoi(strtok(nullptr,"' \t\n\r\f")); - nlayers = atoi(strtok(nullptr,"' \t\n\r\f")); - - memory->create(activation,nlayers,"mliap_model:activation"); - memory->create(nnodes,nlayers,"mliap_model:nnodes"); - memory->create(scale,nelements,2,ndescriptors,"mliap_model:scale"); - - for (int ilayer = 0; ilayer < nlayers; ilayer++) { - tstr = strtok(NULL,"' \t\n\r\f"); - nnodes[ilayer] = atoi(strtok(NULL,"' \t\n\r\f")); - - if (strncmp(tstr, "linear", 6) == 0) activation[ilayer] = 0; - else if (strncmp(tstr, "sigmoid", 7) == 0) activation[ilayer] = 1; - else if (strncmp(tstr, "tanh", 4) == 0) activation[ilayer] = 2; - else if (strncmp(tstr, "relu", 4) == 0) activation[ilayer] = 3; - else activation[ilayer] = 4; - } - - stats = 1; - - } else if (stats == 1) { - scale[ielem][0][l] = atof(strtok(line,"' \t\n\r\f")); - for (int icoeff = 1; icoeff < nwords; icoeff++) { - scale[ielem][0][l+icoeff] = atof(strtok(nullptr,"' \t\n\r\f")); - } - l += nwords; - if (l == ndescriptors) { - stats = 2; - l = 0; - } - - } else if (stats == 2) { - scale[ielem][1][l] = atof(strtok(line,"' \t\n\r\f")); - for (int icoeff = 1; icoeff < nwords; icoeff++) { - scale[ielem][1][l+icoeff] = atof(strtok(nullptr,"' \t\n\r\f")); - } - l += nwords; - if (l == ndescriptors) { - stats = 3; - l = 0; - } - - // set up coeff lists - - } else if (stats == 3) { - // if (nwords > 30) error->all(FLERR,"Wrong number of items per line, max 30"); - - coeffelem[ielem][l] = atof(strtok(line,"' \t\n\r\f")); - for (int icoeff = 1; icoeff < nwords; icoeff++) { - coeffelem[ielem][l+icoeff] = atof(strtok(nullptr,"' \t\n\r\f")); - } - l += nwords; - if (l == nparams) { - stats = 0; - ielem++; - } - } + while (1) { + if (comm->me == 0) { + ptr = fgets(line,MAXLINE,fpcoeff); + if (ptr == nullptr) { + eof = 1; + fclose(fpcoeff); + } else n = strlen(line) + 1; } - if (comm->me == 0) fclose(fpcoeff); + + MPI_Bcast(&eof,1,MPI_INT,0,world); + if (eof) break; + MPI_Bcast(&n,1,MPI_INT,0,world); + MPI_Bcast(line,n,MPI_CHAR,0,world); + + // strip comment, skip line if blank + + if ((ptr = strchr(line,'#'))) *ptr = '\0'; + nwords = utils::trim_and_count_words(line); + if (nwords == 0) continue; + + if (stats == 0) { // Header NET + tstr = strtok(line,"' \t\n\r\f"); + if (strncmp(tstr, "NET", 3) != 0) error->all(FLERR,"Incorrect format in MLIAPModel coefficient file"); + + ndescriptors = atoi(strtok(nullptr,"' \t\n\r\f")); + nlayers = atoi(strtok(nullptr,"' \t\n\r\f")); + + memory->create(activation,nlayers,"mliap_model:activation"); + memory->create(nnodes,nlayers,"mliap_model:nnodes"); + memory->create(scale,nelements,2,ndescriptors,"mliap_model:scale"); + + for (int ilayer = 0; ilayer < nlayers; ilayer++) { + tstr = strtok(NULL,"' \t\n\r\f"); + nnodes[ilayer] = atoi(strtok(NULL,"' \t\n\r\f")); + + if (strncmp(tstr, "linear", 6) == 0) activation[ilayer] = 0; + else if (strncmp(tstr, "sigmoid", 7) == 0) activation[ilayer] = 1; + else if (strncmp(tstr, "tanh", 4) == 0) activation[ilayer] = 2; + else if (strncmp(tstr, "relu", 4) == 0) activation[ilayer] = 3; + else activation[ilayer] = 4; + } + + stats = 1; + + } else if (stats == 1) { + scale[ielem][0][l] = atof(strtok(line,"' \t\n\r\f")); + for (int icoeff = 1; icoeff < nwords; icoeff++) { + scale[ielem][0][l+icoeff] = atof(strtok(nullptr,"' \t\n\r\f")); + } + l += nwords; + if (l == ndescriptors) { + stats = 2; + l = 0; + } + + } else if (stats == 2) { + scale[ielem][1][l] = atof(strtok(line,"' \t\n\r\f")); + for (int icoeff = 1; icoeff < nwords; icoeff++) { + scale[ielem][1][l+icoeff] = atof(strtok(nullptr,"' \t\n\r\f")); + } + l += nwords; + if (l == ndescriptors) { + stats = 3; + l = 0; + } + + // set up coeff lists + + } else if (stats == 3) { + if (nwords > 30) error->all(FLERR,"Incorrect format in MLIAPModel coefficient file"); + + coeffelem[ielem][l] = atof(strtok(line,"' \t\n\r\f")); + for (int icoeff = 1; icoeff < nwords; icoeff++) { + coeffelem[ielem][l+icoeff] = atof(strtok(nullptr,"' \t\n\r\f")); + } + l += nwords; + if (l == nparams) { + stats = 0; + ielem++; + } + } + } + if (comm->me == 0) fclose(fpcoeff); } From 76ef7a9081b2316d82029db49e00343b1af9f30c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 27 Feb 2021 15:50:58 -0500 Subject: [PATCH 034/249] safer detection and load of lammps shared library --- python/lammps/core.py | 20 +++++++++----------- 1 file changed, 9 insertions(+), 11 deletions(-) diff --git a/python/lammps/core.py b/python/lammps/core.py index e13bf9585b..eaf78dfa0c 100644 --- a/python/lammps/core.py +++ b/python/lammps/core.py @@ -121,18 +121,16 @@ class lammps(object): lib_ext = ".so" if not self.lib: - try: - if not name: - self.lib = CDLL(join(modpath,"liblammps" + lib_ext),RTLD_GLOBAL) + if name: + libpath = join(modpath,"liblammps_%s" % name + lib_ext) + else: + libpath = join(modpath,"liblammps" + lib_ext) + if not os.path.isfile(libpath): + if name: + libpath = "liblammps_%s" % name + lib_ext else: - self.lib = CDLL(join(modpath,"liblammps_%s" % name + lib_ext), - RTLD_GLOBAL) - except: - if not name: - self.lib = CDLL("liblammps" + lib_ext,RTLD_GLOBAL) - else: - self.lib = CDLL("liblammps_%s" % name + lib_ext,RTLD_GLOBAL) - + libpath = "liblammps" + lib_ext + self.lib = CDLL(libpath,RTLD_GLOBAL) # declare all argument and return types for all library methods here. # exceptions are where the arguments depend on certain conditions and From 175e6c964a29276a15810b5611f05db5af703dbe Mon Sep 17 00:00:00 2001 From: Mark Chaimovich Date: Sun, 28 Feb 2021 21:30:55 -0500 Subject: [PATCH 035/249] Documentation and examples updated according to @sjplimp request --- doc/src/pair_lj_relres.rst | 236 +- examples/relres/Data.22DMH.in.real | 37051 +++++++++++++++++++++++++++ examples/relres/README | 27 +- examples/relres/in.22DMH.real | 109 + examples/relres/in.22DMH.relres | 13 +- 5 files changed, 37357 insertions(+), 79 deletions(-) create mode 100644 examples/relres/Data.22DMH.in.real create mode 100644 examples/relres/in.22DMH.real diff --git a/doc/src/pair_lj_relres.rst b/doc/src/pair_lj_relres.rst index b97cb5361f..fbbe6ec364 100644 --- a/doc/src/pair_lj_relres.rst +++ b/doc/src/pair_lj_relres.rst @@ -13,10 +13,10 @@ Syntax pair_style lj/relres Rsi Rso Rci Rco -* Rsi = inner switching distance - boundary up to which LJ potential of fine-grained model is applied (distance units) -* Rso = outer switching distance - boundary beyond which LJ potential of coarse-grained model is applied (distance units) -* Rci = inner cutoff beyond which force smoothing is applied (distance units) -* Rco = outer cutoff for lj/relres interactions (distance units) +* Rsi = inner switching distance between the fine-grained and coarse-grained potentials (distance units) +* Rso = outer switching distance between the fine-grained and coarse-grained potentials (distance units) +* Rci = inner cutting distance beyond which the force smoothing for all interactions is applied (distance units) +* Rco = outer cutting distance for all interactions (distance units) Examples """""""" @@ -24,55 +24,48 @@ Examples .. code-block:: LAMMPS pair_style lj/relres 4.0 5.0 8.0 10.0 - pair_coeff * * 0.5 1.0 0.0 1.0 - pair_coeff 1 1 1.5 1.2 3.0 1.2 3.0 3.5 6.0 7.0 + pair_coeff 1 1 0.5 1.0 1.5 1.1 + pair_coeff 2 2 0.5 1.0 0.0 0.0 3.0 3.5 6.0 7.0 Description """"""""""" -Style *lj/relres* computes a LJ model using the RelRes methodology -developed by :ref:`Chaimovich at al.`. This methodology -applies a fine-grained model between near neighbors (up to -:math:`r_{si}` boundary) and a simplified coarse-grained model for far -neighbors (beyond :math:`r_{so}` boundary) and thus resulting in a -significant improvement in computational efficiency while preserving -the correctness of the simulation results. +Style *lj/relres* computes a LJ interaction using the Relative Resolution +(RelRes) framework which applies a fine-grained (FG) potential between near +neighbors and a coarse-grained (CG) potential between far neighbors +:ref:`(Chaimovich1) `. The approach improves the computational +efficiency by almost an order of magnitude, while maintaining the correct +static and dynamic behavior of a reference system +:ref:`(Chaimovich2) `. .. math:: E = \left\{\begin{array}{lr} - 4 \epsilon^{FG} \left[ \left(\frac{\sigma^{FG}}{r}\right)^{12} - \left(\frac{\sigma^{FG}}{r}\right)^6 \right]-G_{si}, & r< r_{si} \\ - \sum_{m=0}^{4} C_{sm}\left(r-r_{si}\right)^m-G_{so} , & r_{si}\leq r< r_{so} \\ - 4 \epsilon^{CG} \left[ \left(\frac{\sigma^{CG}}{r}\right)^{12} - \left(\frac{\sigma^{CG}}{r}\right)^6 \right]-G_c, & r_{so}\leq r`. +The FG parameters of the LJ potential (:math:`\epsilon^{FG}` and +:math:`\sigma^{FG}`) are applied up to the inner switching distance, +:math:`r_{si}`, while the CG parameters of the LJ potential +(:math:`\epsilon^{CG}` and :math:`\sigma^{CG}`) are applied beyond the +outer switching distance, :math:`r_{so}`. Between :math:`r_{si}` and +:math:`r_{so}` a polynomial smoothing is applied in a way that the force, +together with its derivative, is continuous between the FG and CG potentials. +An analogous smoothing is applied between the inner and outer cutting +distances (:math:`r_{ci}` and :math:`r_{co}`). The shifting constants +:math:`\Gamma_{si}`, :math:`\Gamma_{so}` and :math:`\Gamma_{c}` ensure +the continuity of the energy over the entire domain. +The corresponding polynomial coefficients :math:`\gamma_{sm}` and +:math:`\gamma_{cm}`, as well as the shifting constants, are automatically +computed by LAMMPS. .. note:: Energy and force resulting from this methodology can be plotted via the - :doc:`pair_write ` command to see the effect. - -In the implementation of the *lj/relres* pair style, atoms are grouped -in a way that one of the atoms in a group plays the role of a -coarse-grained site for the calculation of interactions beyond the -:math:`r_{so}` distance while continuing to be a fine-grained site for -shorter distances. This atom must be defined as a different atom -type. Other atoms in the group participate in the fine-grained -interactions only. + :doc:`pair_write ` command. The following coefficients must be defined for each pair of atom types via the :doc:`pair_coeff ` command as in the examples @@ -85,21 +78,137 @@ commands, or by mixing as will be described below: * :math:`\epsilon^{CG}` (energy units) * :math:`\sigma^{CG}` (distance units) -For atom types that are used as fine-grained sites only, :math:`\epsilon^{CG}` must be set to 0 (zero). -For atom types that are used as coarse-grained sites only (if any), :math:`\epsilon^{FG}` must be set to 0 (zero). - -Additional parameters can be defined to specify different :math:`r_{si}`, :math:`r_{so}`, :math:`r_{ci}`, :math:`r_{co}` for a particular set of atom types: +Additional parameters can be defined to specify different +:math:`r_{si}`, :math:`r_{so}`, :math:`r_{ci}`, :math:`r_{co}` for +a particular set of atom types: * :math:`r_{si}` (distance units) * :math:`r_{so}` (distance units) * :math:`r_{ci}` (distance units) * :math:`r_{co}` (distance units) -These parameters are optional and they are used to override global -cutoff values as defined in the pair_style command. If this override -option is used, all four values must be specified. If not specified, -the global values for :math:`r_{si}`, :math:`r_{so}`, :math:`r_{ci}`, -and :math:`r_{co}` are used. +These parameters are optional, and they are used to override the global +switching/cutting distances as defined in the pair_style command. If not +specified, the global values for :math:`r_{si}`, :math:`r_{so}`, +:math:`r_{ci}`, and :math:`r_{co}` are used. If this override option is +employed, all four arguments must be specified. + +---------- + +Here are some guidelines for using the pair_style *lj/relres* command. + +At the most basic level in the RelRes framework, groups of atoms must be +defined (even before utilizing the *lj/relres* pair style): +The atoms within each group must be bonded between each other, and +preferably, no two of these atoms are separated by more than two bonds. +One of the atoms in a group (typically the central one) is the "hybrid" site: +It embodies both FG and CG models. Conversely, all other atoms in a group +(typically the peripheral ones) are the "ordinary" sites: They embody just FG +characteristics with no CG features. + +Importantly, the computational efficiency of RelRes substantially depends on +the mapping ratio (the number of sites grouped together). For a mapping +ratio of 3, the efficiency factor is around 4, and for a mapping ratio of 5, +the efficiency factor is around 5 :ref:`(Chaimovich2) `. + +The flexibility of LAMMPS allows placing any values for the LJ parameters +in the input script. However, here are the optimal recommendations for the +RelRes parameters, which yield the correct structural and thermal behavior +in a system of interest :ref:`(Chaimovich1) `. Foremost, one +must presume a set of parameters for the FG interactions that applies for +all atom types. Regarding the parameters for the CG interactions, the rules +rely on the site category (if it is a hybrid or an ordinary site). For atom +types of ordinary sites, :math:`\epsilon^{CG}` must be set to 0 (zero) while +the specific value of :math:`\sigma^{CG}` is irrelevant. For atom types of +hybrid sites, the CG parameters should be generally calculated using the +following equations: + +.. math:: + + \sigma_I^{CG}=\frac{\left((\sum_{\alpha\in A}\sqrt{\epsilon_\alpha^{FG}\left(\sigma_\alpha^{FG}\right)^{12}}\right)^{1/2}}{\left((\sum_{\alpha\in A}\sqrt{\epsilon_\alpha^{FG}\left(\sigma_\alpha^{FG}\right)^6}\right)^{1/3}} + \quad\mathrm{and}\quad + \epsilon_I^{CG}=\frac{\left((\sum_{\alpha\in A}\sqrt{\epsilon_\alpha^{FG}\left(\sigma_\alpha^{FG}\right)^6}\right)^4}{\left((\sum_{\alpha\in A}\sqrt{\epsilon_\alpha^{FG}\left(\sigma_\alpha^{FG}\right)^{12}}\right)^2} + +where :math:`I` is an atom type of a hybrid site of a particular group +:math:`A`, and corresponding with this group, the summation proceeds over +all of its atoms :math:`\alpha`. This equation is the monopole term in the +underlying Taylor series, and it is indeed relevant only if +geometric mixing is applicable for the FG model; if this is not the case, +Ref. :ref:`(Chaimovich2) ` discusses the alternative option, +and in such situations, the pair_coeff command should be explicitly defined +for all combinations of atom types :math:`I\;!=J`. + +The switching distance is another crucial parameter in RelRes. Decreasing it +improves the computational efficiency, yet if it is too small, the molecular +simulations may be deficient in capturing the system behavior. As a rule of +thumb, the switching distance should be approximately +:math:`\,\sim\! 1.5\sigma` :ref:`(Chaimovich1) `; thorough +recommendations can be found in Ref. :ref:`(Chaimovich2) `. +Regarding the smoothing zone itself, :math:`\,\sim\! 0.1\sigma` +is recommended; if desired, it can be eliminated by setting the inner +switching distance, :math:`r_{si}`, equal to the outer switching distance, +:math:`r_{so}` (the same is true for the cutting distances :math:`r_{ci}` and +:math:`r_{co}`). + +---------- + +As an example, imagine that in your system, a molecule is comprised just +of one group such that one atom type (#1) is associated with +its hybrid site, and another atom type (#2) is associated with its ordinary +sites (in total, there are 2 atom types). If geometric mixing is applicable, +the following commands should be used: + +.. code-block:: LAMMPS + + pair_style lj/relres Rsi Rso Rci Rco + pair_coeff 1 1 epsilon_FG1 sigma_FG1 epsilon_CG1 sigma_CG1 + pair_coeff 2 2 epsilon_FG2 sigma_FG2 0.0 0.0 + pair_modify shift yes + +In a more complex situation, there may be two distinct groups in a system +(these two groups may be on same molecule or on different molecules), +each with its own switching distance. If there are still two atom types +in each group as in the earlier example, the commands should be: + +.. code-block:: LAMMPS + + pair_style lj/relres Rsi Rso Rci Rco + pair_coeff 1 1 epsilon_FG1 sigma_FG1 epsilon_CG1 sigma_CG1 Rsi1 Rso1 Rci Rco + pair_coeff 2 2 epsilon_FG2 sigma_FG2 0.0 0.0 Rsi1 Rso1 Rci Rco + pair_coeff 3 3 epsilon_FG3 sigma_FG3 epsilon_CG3 sigma_CG3 + pair_coeff 4 4 epsilon_FG4 sigma_FG4 0.0 0.0 + pair_modify shift yes + +In this example, the switching distance for the first group (atom types 1 +and 2) is defined explicitly in the pair_coeff command which overrides the +global values, while the second group (atom types 3 and 4) uses the global +definition from the pair_style command. The emphasis here is that the atom +types that belong to a specific group should have the same switching/cutting +distances. + +In the case that geometric mixing is not applicable, for simulating the +system from the previous example, we recommend using the following commands: + +.. code-block:: LAMMPS + + pair_style lj/relres Rsi Rso Rci Rco + pair_coeff 1 1 epsilon_FG1 sigma_FG1 epsilon_CG1 sigma_CG1 Rsi1 Rso1 Rci Rco + pair_coeff 1 2 epsilon_FG12 sigma_FG12 0.0 0.0 Rsi1 Rso1 Rci Rco + pair_coeff 1 3 epsilon_FG13 sigma_FG13 epsilon_CG13 sigma_CG13 Rsi13 Rso13 Rci Rco + pair_coeff 1 4 epsilon_FG14 sigma_FG14 0.0 0.0 Rsi13 Rso13 Rci Rco + pair_coeff 2 2 epsilon_FG2 sigma_FG2 0.0 0.0 Rsi1 Rso1 Rci Rco + pair_coeff 2 3 epsilon_FG23 sigma_FG23 0.0 0.0 Rsi13 Rso13 Rci Rco + pair_coeff 2 4 epsilon_FG24 sigma_FG24 0.0 0.0 Rsi13 Rso13 Rci Rco + pair_coeff 3 3 epsilon_FG3 sigma_FG3 epsilon_CG3 sigma_CG3 + pair_coeff 3 4 epsilon_FG34 sigma_FG34 0.0 0.0 + pair_coeff 4 4 epsilon_FG4 sigma_FG4 0.0 0.0 + pair_modify shift yes + +Notice that the CG parameters are mixed only for interactions between atom +types associated with hybrid sites, and that the switching distances are +mixed on the group basis. + +More examples can be found in the *examples/relres* folder. ---------- @@ -110,19 +219,20 @@ and :math:`r_{co}` are used. Mixing, shift, table, tail correction, restart, rRESPA info """"""""""""""""""""""""""""""""""""""""""""""""""""""""""" -For atom type pairs I,J with I != J, the :math:`\epsilon^{FG}`, -:math:`\sigma^{FG}`, :math:`\epsilon^{CG}`, :math:`\sigma^{CG}`, -:math:`r_{si}`, :math:`r_{so}`, :math:`r_{ci}`, and :math:`r_{co}` -parameters for this pair style can be mixed, if not defined explicitly. -All parameters are mixed according to the pair_modify mix option. The -default mix value is *geometric*\ , and it is recommended to use with -this *lj/relres* style. See the "pair_modify" command for details. +For atom type pairs :math:`I,\:J` with :math:`I\;!=J`, the +:math:`\epsilon^{FG}`, :math:`\sigma^{FG}`, :math:`\epsilon^{CG}`, +:math:`\sigma^{CG}`, :math:`r_{si}`, :math:`r_{so}`, :math:`r_{ci}`, +and :math:`r_{co}` parameters for this pair style can be mixed, if +not defined explicitly. All parameters are mixed according to the +pair_modify mix option. The default mix value is *geometric*\ , +and it is recommended to use with this *lj/relres* style. See the +"pair_modify" command for details. This pair style supports the :doc:`pair_modify ` shift option for the energy of the pair interaction. It is recommended to set -this option to *yes*\ . Otherwise, the shifting constant :math:`G_{c}` -is set to zero. Constants :math:`G_{si}` and :math:`G_{so}` are not -impacted by this option. +this option to *yes*\ . Otherwise, the shifting constant :math:`\Gamma_{c}` +is set to zero. Constants :math:`\Gamma_{si}` and :math:`\Gamma_{so}` are +not impacted by this option. The :doc:`pair_modify ` table option is not relevant for this pair style. @@ -160,11 +270,11 @@ none .. _Chaimovich1: -**(Chaimovich at al.)** A.Chaimovich, C. Peter and K. Kremer, J. Chem. Phys. 143, 243107 -(2015). +**(Chaimovich1)** A.Chaimovich, C. Peter and K. Kremer, J. Chem. Phys. 143, +243107 (2015). .. _Chaimovich2: -**(Chaimovich)** M.Chaimovich and A. Chaimovich, J. Chem. Theory Comput. 17, 1045-1059 -(2021). +**(Chaimovich2)** M.Chaimovich and A. Chaimovich, J. Chem. Theory Comput. 17, +1045-1059 (2021). diff --git a/examples/relres/Data.22DMH.in.real b/examples/relres/Data.22DMH.in.real new file mode 100644 index 0000000000..a53f4a84a5 --- /dev/null +++ b/examples/relres/Data.22DMH.in.real @@ -0,0 +1,37051 @@ +LAMMPS data file via write_data, version 7 Aug 2019, timestep = 2000000 + +8000 atoms +6 atom types +7000 bonds +1 bond types +9000 angles +1 angle types +5000 dihedrals +2 dihedral types + +3.7421629011908360e+00 6.8257837098808229e+01 xlo xhi +3.7421629011908360e+00 6.8257837098808229e+01 ylo yhi +3.7421629011908360e+00 6.8257837098808229e+01 zlo zhi + +Masses + +1 12.011 +2 14.027 +3 14.027 +4 14.027 +5 15.035 +6 15.035 + +Bond Coeffs # harmonic + +1 260.0 1.526 + +Angle Coeffs # harmonic + +1 63.0 112.4 + +Dihedral Coeffs # fourier + +1 1 0.666667 3 0 +2 1 2.0 3 0 + +Atoms # molecular + +3933 492 5 1.0883083618628970e+01 7.7891771967176420e+00 4.3324399999974903e+00 0 1 1 +3932 492 5 1.2361564795837032e+01 6.0278168420536276e+00 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2 7337 7338 7344 7342 +4991 1 2235 2233 2234 2240 +4992 1 2236 2233 2234 2240 +4993 1 2237 2233 2234 2240 +4994 2 2233 2234 2240 2238 +4995 2 2234 2240 2238 2239 +4996 2 7945 7946 7952 7950 +4997 1 7947 7945 7946 7952 +4998 1 7948 7945 7946 7952 +4999 1 7949 7945 7946 7952 +5000 2 7946 7952 7950 7951 diff --git a/examples/relres/README b/examples/relres/README index 74ffb86c2e..ebfe65b5b8 100644 --- a/examples/relres/README +++ b/examples/relres/README @@ -1,11 +1,16 @@ -The input script in.22DMH.relres provide example of simulation using -Relative Resolution (RelRes) potential. In this example 2,2-Dimethylhexane -is selected as simulated substance to give complete view of the RelRes -utilization. - -This script uses data file Data.22DMH.in.relres consisting of 8000 molecules. -It also generates RelRes potential for selected atom types. - -The input script in.22DMH.respa demonstrates the use of the lj/relres pair -style with r-RESPA using multi-timestepping between FG and CG sites using -a hybrid pair style configuration. +The input script in.22DMH.relres provides an example of a molecular +simulation using the Relative Resolution (RelRes) algorithm. In this +example, 2,2-Dimethylhexane is the molecule in focus. This script +uses the data file Data.22DMH.in.relres, which consists of 8000 +molecules. It also generates the RelRes potential for the selected atom types. + +The input script in.22DMH.respa demonstrates the use of the lj/relres pair +style with r-RESPA applying multi-timestepping between the appropriate atom +types (using a hybrid pair style configuration). + +The input script in.22DMH.real demonstrates the use of the lj/relres pair +style with real units (the data file Data.22DMH.in.real). It performs +a set of molecular simulations with different switching distances. Finally, +it performs a molecular simulation with the lj/smooth pair style, allowing +comparison of the thermal characteristics and the running time between the +RelRes and the conventional approach. diff --git a/examples/relres/in.22DMH.real b/examples/relres/in.22DMH.real new file mode 100644 index 0000000000..640a39a7e1 --- /dev/null +++ b/examples/relres/in.22DMH.real @@ -0,0 +1,109 @@ +# Example: use of lj/relres for simulation of 2,2-dimethylhexane: C3H7-C5H11 +# with various Rso setting as well as run of reference system for time comparison (real units) +# The first run writes restart file that is used by all subsequent runs. + +# Run relres with Rso=6.25 + +units real +atom_style molecular +boundary p p p +dielectric 1 +special_bonds lj/coul 0.0 0.0 0.5 +bond_style harmonic +angle_style harmonic +dihedral_style fourier + +pair_style lj/relres 5.75 6.25 12.0 14.0 +read_data Data.22DMH.in.real + +pair_coeff 6 6 0.175 3.905 0.0 0.0 +pair_coeff 4 4 0.118 3.905 0.0 0.0 +pair_coeff 2 2 0.118 3.905 1.2218 3.905 +pair_coeff 5 5 0.145 3.960 0.0 0.0 +pair_coeff 3 3 0.118 3.905 0.0 0.0 +pair_coeff 1 1 0.05 3.8 2.9128 3.9309 +pair_modify shift yes +neighbor 2.0 bin +neigh_modify every 2 delay 4 check yes + +timestep 1.0 +thermo 100 +thermo_style custom step temp press pe ke etotal epair emol vol +fix 2 all nvt temp 290 290 2.0e+02 + +run 1000 + +write_restart restart.relres.real + +# Run relres with Rso=7.25 + +clear +read_restart restart.relres.real + +pair_style lj/relres 6.75 7.25 12.0 14.0 + +pair_coeff 6 6 0.175 3.905 0.0 0.0 +pair_coeff 4 4 0.118 3.905 0.0 0.0 +pair_coeff 2 2 0.118 3.905 1.2218 3.905 +pair_coeff 5 5 0.145 3.960 0.0 0.0 +pair_coeff 3 3 0.118 3.905 0.0 0.0 +pair_coeff 1 1 0.05 3.8 2.9128 3.9309 +pair_modify shift yes +neighbor 2.0 bin +neigh_modify every 2 delay 4 check yes + +timestep 1.0 +thermo 100 +thermo_style custom step temp press pe ke etotal epair emol vol +fix 2 all nvt temp 290 290 2.0e+02 + +run 1000 + +# Run relres with mixed Rso: 6.25 for C3H7 group and 7.25 for C5H11 group + +clear +read_restart restart.relres.real + +pair_style lj/relres 6.75 7.25 12.0 14.0 + +pair_coeff 6 6 0.175 3.905 0.0 0.0 5.75 6.25 12.0 14.0 +pair_coeff 4 4 0.118 3.905 0.0 0.0 5.75 6.25 12.0 14.0 +pair_coeff 2 2 0.118 3.905 1.2218 3.905 5.75 6.25 12.0 14.0 +pair_coeff 5 5 0.145 3.960 0.0 0.0 +pair_coeff 3 3 0.118 3.905 0.0 0.0 +pair_coeff 1 1 0.05 3.8 2.9128 3.9309 +pair_modify shift yes +neighbor 2.0 bin +neigh_modify every 2 delay 4 check yes + +timestep 1.0 +thermo 100 +thermo_style custom step temp press pe ke etotal epair emol vol +fix 2 all nvt temp 290 290 2.0e+02 + +run 1000 + +# Run reference system with lj/smooth + +clear +read_restart restart.relres.real + +pair_style lj/smooth 12.0 14.0 + +pair_coeff 6 6 0.175 3.905 +pair_coeff 4 4 0.118 3.905 +pair_coeff 2 2 0.118 3.905 +pair_coeff 5 5 0.145 3.960 +pair_coeff 3 3 0.118 3.905 +pair_coeff 1 1 0.05 3.8 +pair_modify shift yes +neighbor 2.0 bin +neigh_modify every 2 delay 4 check yes + +timestep 1.0 +thermo 100 +thermo_style custom step temp press pe ke etotal epair emol vol +fix 2 all nvt temp 290 290 2.0e+02 + +run 1000 + diff --git a/examples/relres/in.22DMH.relres b/examples/relres/in.22DMH.relres index 26e2d933e6..b3edb6a275 100644 --- a/examples/relres/in.22DMH.relres +++ b/examples/relres/in.22DMH.relres @@ -1,3 +1,6 @@ +# Example: use of lj/relres for simulation of 2,2-dimethylhexane: C3H7-C5H11 +# with with mixed Rso: 0.625e-9 for C3H7 group and 0.725e-9 for C5H11 group (si units) + units si atom_style molecular boundary p p p @@ -9,11 +12,11 @@ bond_style harmonic angle_style harmonic dihedral_style fourier read_data Data.22DMH.in.relres -pair_coeff 6 6 1.21585e-21 0.3905e-9 0 0.3905e-9 0.575e-9 0.625e-9 1.2e-9 1.4e-9 -pair_coeff 4 4 0.819828e-21 0.3905e-9 0 0.3905e-9 0.575e-9 0.625e-9 1.2e-9 1.4e-9 -pair_coeff 2 2 0.819828e-21 0.3905e-9 8.48872E-21 0.3905E-9 0.575e-9 0.625e-9 1.2e-9 1.4e-9 -pair_coeff 5 5 1.00742E-21 0.396E-9 0 0.396E-9 -pair_coeff 3 3 0.819828e-21 0.3905e-9 0 0.3905e-9 +pair_coeff 6 6 1.21585e-21 0.3905e-9 0.0 0.0 0.575e-9 0.625e-9 1.2e-9 1.4e-9 +pair_coeff 4 4 0.819828e-21 0.3905e-9 0.0 0.0 0.575e-9 0.625e-9 1.2e-9 1.4e-9 +pair_coeff 2 2 0.819828e-21 0.3905e-9 8.48872E-21 0.3905E-9 0.575e-9 0.625e-9 1.2e-9 1.4e-9 +pair_coeff 5 5 1.00742E-21 0.396E-9 0.0 0.0 +pair_coeff 3 3 0.819828e-21 0.3905e-9 0.0 0.0 pair_coeff 1 1 0.347385E-21 0.38E-9 20.2372E-21 0.39309E-9 pair_modify shift yes neighbor 2.0e-10 bin From cac03a85f34237269c34031871523e5795da4461 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 28 Feb 2021 23:19:45 -0500 Subject: [PATCH 036/249] add false positive --- doc/utils/sphinx-config/false_positives.txt | 1 + 1 file changed, 1 insertion(+) diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index 78f2bc0bc6..174d4d9920 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -1951,6 +1951,7 @@ Monaghan Monaghans monodisperse monodispersity +monopole monovalent Montalenti Montero From a7e5f1acf2daddd2649ece034eaed12a8113ce00 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 28 Feb 2021 23:20:02 -0500 Subject: [PATCH 037/249] improve grammar and use terms consistent with the rest of LAMMPS --- doc/src/pair_lj_relres.rst | 226 +++++++++++++++++++------------------ 1 file changed, 114 insertions(+), 112 deletions(-) diff --git a/doc/src/pair_lj_relres.rst b/doc/src/pair_lj_relres.rst index fbbe6ec364..a0b3ebbf8d 100644 --- a/doc/src/pair_lj_relres.rst +++ b/doc/src/pair_lj_relres.rst @@ -13,10 +13,10 @@ Syntax pair_style lj/relres Rsi Rso Rci Rco -* Rsi = inner switching distance between the fine-grained and coarse-grained potentials (distance units) -* Rso = outer switching distance between the fine-grained and coarse-grained potentials (distance units) -* Rci = inner cutting distance beyond which the force smoothing for all interactions is applied (distance units) -* Rco = outer cutting distance for all interactions (distance units) +* Rsi = inner cutoff for switching between the fine-grained and coarse-grained potentials (distance units) +* Rso = outer cutoff for switching between the fine-grained and coarse-grained potentials (distance units) +* Rci = inner cutoff beyond which the force smoothing for all interactions is applied (distance units) +* Rco = outer cutoff distance for all interactions (distance units) Examples """""""" @@ -30,13 +30,13 @@ Examples Description """"""""""" -Style *lj/relres* computes a LJ interaction using the Relative Resolution -(RelRes) framework which applies a fine-grained (FG) potential between near -neighbors and a coarse-grained (CG) potential between far neighbors -:ref:`(Chaimovich1) `. The approach improves the computational -efficiency by almost an order of magnitude, while maintaining the correct -static and dynamic behavior of a reference system -:ref:`(Chaimovich2) `. +Pair style *lj/relres* computes a LJ interaction using the Relative +Resolution (RelRes) framework which applies a fine-grained (FG) +potential between near neighbors and a coarse-grained (CG) potential +between far neighbors :ref:`(Chaimovich1) `. This approach +can improve the computational efficiency by almost an order of +magnitude, while maintaining the correct static and dynamic behavior of +a reference system :ref:`(Chaimovich2) `. .. math:: @@ -47,31 +47,31 @@ static and dynamic behavior of a reference system \sum_{m=0}^{4} \gamma_{cm}\left(r-r_{ci}\right)^m -\Gamma_c, & \quad\mathrm{if}\quad r_{ci}\leq r< r_{co}, \\ 0, & \quad\mathrm{if}\quad r\geq r_{co}.\end{array}\right. -The FG parameters of the LJ potential (:math:`\epsilon^{FG}` and -:math:`\sigma^{FG}`) are applied up to the inner switching distance, -:math:`r_{si}`, while the CG parameters of the LJ potential -(:math:`\epsilon^{CG}` and :math:`\sigma^{CG}`) are applied beyond the -outer switching distance, :math:`r_{so}`. Between :math:`r_{si}` and -:math:`r_{so}` a polynomial smoothing is applied in a way that the force, -together with its derivative, is continuous between the FG and CG potentials. -An analogous smoothing is applied between the inner and outer cutting -distances (:math:`r_{ci}` and :math:`r_{co}`). The shifting constants -:math:`\Gamma_{si}`, :math:`\Gamma_{so}` and :math:`\Gamma_{c}` ensure -the continuity of the energy over the entire domain. -The corresponding polynomial coefficients :math:`\gamma_{sm}` and -:math:`\gamma_{cm}`, as well as the shifting constants, are automatically -computed by LAMMPS. +The FG parameters of the LJ potential (:math:`\epsilon^{FG}` and +:math:`\sigma^{FG}`) are applied up to the inner switching distance, +:math:`r_{si}`, while the CG parameters of the LJ potential +(:math:`\epsilon^{CG}` and :math:`\sigma^{CG}`) are applied beyond the +outer switching distance, :math:`r_{so}`. Between :math:`r_{si}` and +:math:`r_{so}` a polynomial smoothing function is applied so that the +force and its derivative are continuous between the FG and CG +potentials. An analogous smoothing function is applied between the +inner and outer cutoff distances (:math:`r_{ci}` and :math:`r_{co}`). +The offsets :math:`\Gamma_{si}`, :math:`\Gamma_{so}` and +:math:`\Gamma_{c}` ensure the continuity of the energy over the entire +domain. The corresponding polynomial coefficients :math:`\gamma_{sm}` +and :math:`\gamma_{cm}`, as well as the offsets are automatically +computed by LAMMPS. .. note:: Energy and force resulting from this methodology can be plotted via the :doc:`pair_write ` command. -The following coefficients must be defined for each pair of atom -types via the :doc:`pair_coeff ` command as in the examples -above, or in the data file or restart files read by the -:doc:`read_data ` or :doc:`read_restart ` -commands, or by mixing as will be described below: +The following coefficients must be defined for each pair of atom types +via the :doc:`pair_coeff ` command as in the examples above, +or in the data file or restart files read by the :doc:`read_data +` or :doc:`read_restart ` commands, or by +mixing as will be described below: * :math:`\epsilon^{FG}` (energy units) * :math:`\sigma^{FG}` (distance units) @@ -79,7 +79,7 @@ commands, or by mixing as will be described below: * :math:`\sigma^{CG}` (distance units) Additional parameters can be defined to specify different -:math:`r_{si}`, :math:`r_{so}`, :math:`r_{ci}`, :math:`r_{co}` for +:math:`r_{si}`, :math:`r_{so}`, :math:`r_{ci}`, :math:`r_{co}` for a particular set of atom types: * :math:`r_{si}` (distance units) @@ -88,86 +88,88 @@ a particular set of atom types: * :math:`r_{co}` (distance units) These parameters are optional, and they are used to override the global -switching/cutting distances as defined in the pair_style command. If not -specified, the global values for :math:`r_{si}`, :math:`r_{so}`, -:math:`r_{ci}`, and :math:`r_{co}` are used. If this override option is -employed, all four arguments must be specified. +cutoffs as defined in the pair_style command. If not specified, the +global values for :math:`r_{si}`, :math:`r_{so}`, :math:`r_{ci}`, and +:math:`r_{co}` are used. If this override option is employed, all four +arguments must be specified. ---------- Here are some guidelines for using the pair_style *lj/relres* command. -At the most basic level in the RelRes framework, groups of atoms must be -defined (even before utilizing the *lj/relres* pair style): -The atoms within each group must be bonded between each other, and +At the most basic level in the RelRes framework, groups of atoms must be +defined (even before utilizing the *lj/relres* pair style): +The atoms within each group must be bonded to each other, and preferably, no two of these atoms are separated by more than two bonds. -One of the atoms in a group (typically the central one) is the "hybrid" site: -It embodies both FG and CG models. Conversely, all other atoms in a group -(typically the peripheral ones) are the "ordinary" sites: They embody just FG -characteristics with no CG features. +One of the atoms in a group (typically the central one) is the "hybrid" site: +It embodies both FG and CG models. Conversely, all other atoms in a group +(typically the peripheral ones) are the "ordinary" sites: They embody just FG +characteristics with no CG features. -Importantly, the computational efficiency of RelRes substantially depends on -the mapping ratio (the number of sites grouped together). For a mapping -ratio of 3, the efficiency factor is around 4, and for a mapping ratio of 5, -the efficiency factor is around 5 :ref:`(Chaimovich2) `. +The computational efficiency of RelRes substantially depends on the +mapping ratio (the number of sites grouped together). For a mapping +ratio of 3, the efficiency factor is around 4, and for a mapping ratio +of 5, the efficiency factor is around 5 :ref:`(Chaimovich2) +`. -The flexibility of LAMMPS allows placing any values for the LJ parameters -in the input script. However, here are the optimal recommendations for the -RelRes parameters, which yield the correct structural and thermal behavior -in a system of interest :ref:`(Chaimovich1) `. Foremost, one -must presume a set of parameters for the FG interactions that applies for -all atom types. Regarding the parameters for the CG interactions, the rules -rely on the site category (if it is a hybrid or an ordinary site). For atom -types of ordinary sites, :math:`\epsilon^{CG}` must be set to 0 (zero) while -the specific value of :math:`\sigma^{CG}` is irrelevant. For atom types of -hybrid sites, the CG parameters should be generally calculated using the +The flexibility of LAMMPS allows placing any values for the LJ +parameters in the input script. However, here are the optimal +recommendations for the RelRes parameters, which yield the correct +structural and thermal behavior in a system of interest +:ref:`(Chaimovich1) `. One must first assign a complete set of +parameters for the FG interactions that are applicable to all atom types. +Regarding the parameters for the CG interactions, the rules rely on the +site category (if it is a hybrid or an ordinary site). For atom types of +ordinary sites, :math:`\epsilon^{CG}` must be set to 0 (zero) while the +specific value of :math:`\sigma^{CG}` is irrelevant. For atom types of +hybrid sites, the CG parameters should be generally calculated using the following equations: .. math:: - \sigma_I^{CG}=\frac{\left((\sum_{\alpha\in A}\sqrt{\epsilon_\alpha^{FG}\left(\sigma_\alpha^{FG}\right)^{12}}\right)^{1/2}}{\left((\sum_{\alpha\in A}\sqrt{\epsilon_\alpha^{FG}\left(\sigma_\alpha^{FG}\right)^6}\right)^{1/3}} + \sigma_I^{CG}=\frac{\left((\sum_{\alpha\in A}\sqrt{\epsilon_\alpha^{FG}\left(\sigma_\alpha^{FG}\right)^{12}}\right)^{1/2}}{\left((\sum_{\alpha\in A}\sqrt{\epsilon_\alpha^{FG}\left(\sigma_\alpha^{FG}\right)^6}\right)^{1/3}} \quad\mathrm{and}\quad - \epsilon_I^{CG}=\frac{\left((\sum_{\alpha\in A}\sqrt{\epsilon_\alpha^{FG}\left(\sigma_\alpha^{FG}\right)^6}\right)^4}{\left((\sum_{\alpha\in A}\sqrt{\epsilon_\alpha^{FG}\left(\sigma_\alpha^{FG}\right)^{12}}\right)^2} + \epsilon_I^{CG}=\frac{\left((\sum_{\alpha\in A}\sqrt{\epsilon_\alpha^{FG}\left(\sigma_\alpha^{FG}\right)^6}\right)^4}{\left((\sum_{\alpha\in A}\sqrt{\epsilon_\alpha^{FG}\left(\sigma_\alpha^{FG}\right)^{12}}\right)^2} -where :math:`I` is an atom type of a hybrid site of a particular group -:math:`A`, and corresponding with this group, the summation proceeds over +where :math:`I` is an atom type of a hybrid site of a particular group +:math:`A`, and corresponding with this group, the summation proceeds over all of its atoms :math:`\alpha`. This equation is the monopole term in the -underlying Taylor series, and it is indeed relevant only if -geometric mixing is applicable for the FG model; if this is not the case, -Ref. :ref:`(Chaimovich2) ` discusses the alternative option, -and in such situations, the pair_coeff command should be explicitly defined -for all combinations of atom types :math:`I\;!=J`. +underlying Taylor series, and it is indeed relevant only if +geometric mixing is applicable for the FG model; if this is not the case, +Ref. :ref:`(Chaimovich2) ` discusses alternative options, +and in such situations the pair_coeff command should be explicitly used +for all combinations of atom types :math:`I\;!=J`. -The switching distance is another crucial parameter in RelRes. Decreasing it -improves the computational efficiency, yet if it is too small, the molecular -simulations may be deficient in capturing the system behavior. As a rule of -thumb, the switching distance should be approximately -:math:`\,\sim\! 1.5\sigma` :ref:`(Chaimovich1) `; thorough -recommendations can be found in Ref. :ref:`(Chaimovich2) `. -Regarding the smoothing zone itself, :math:`\,\sim\! 0.1\sigma` -is recommended; if desired, it can be eliminated by setting the inner -switching distance, :math:`r_{si}`, equal to the outer switching distance, -:math:`r_{so}` (the same is true for the cutting distances :math:`r_{ci}` and -:math:`r_{co}`). +The switching distance is another crucial parameter in RelRes: +decreasing it improves the computational efficiency, yet if it is too +small, the molecular simulations may not capture the system behavior +correctly. As a rule of thumb, the switching distance should be +approximately :math:`\,\sim\! 1.5\sigma` :ref:`(Chaimovich1) +`; recommendations can be found in Ref. :ref:`(Chaimovich2) +`. Regarding the smoothing zone itself, :math:`\,\sim\! +0.1\sigma` is recommended; if desired, switching can be eliminated by setting +the inner switching cutoff, :math:`r_{si}`, equal to the outer +switching cutoff, :math:`r_{so}` (the same is true for the other cutoffs +:math:`r_{ci}` and :math:`r_{co}`). ---------- As an example, imagine that in your system, a molecule is comprised just of one group such that one atom type (#1) is associated with -its hybrid site, and another atom type (#2) is associated with its ordinary -sites (in total, there are 2 atom types). If geometric mixing is applicable, +its hybrid site, and another atom type (#2) is associated with its ordinary +sites (in total, there are 2 atom types). If geometric mixing is applicable, the following commands should be used: .. code-block:: LAMMPS pair_style lj/relres Rsi Rso Rci Rco - pair_coeff 1 1 epsilon_FG1 sigma_FG1 epsilon_CG1 sigma_CG1 - pair_coeff 2 2 epsilon_FG2 sigma_FG2 0.0 0.0 - pair_modify shift yes + pair_coeff 1 1 epsilon_FG1 sigma_FG1 epsilon_CG1 sigma_CG1 + pair_coeff 2 2 epsilon_FG2 sigma_FG2 0.0 0.0 + pair_modify shift yes -In a more complex situation, there may be two distinct groups in a system -(these two groups may be on same molecule or on different molecules), -each with its own switching distance. If there are still two atom types +In a more complex situation, there may be two distinct groups in a system +(these two groups may be on same molecule or on different molecules), +each with its own switching distance. If there are still two atom types in each group as in the earlier example, the commands should be: .. code-block:: LAMMPS @@ -175,18 +177,18 @@ in each group as in the earlier example, the commands should be: pair_style lj/relres Rsi Rso Rci Rco pair_coeff 1 1 epsilon_FG1 sigma_FG1 epsilon_CG1 sigma_CG1 Rsi1 Rso1 Rci Rco pair_coeff 2 2 epsilon_FG2 sigma_FG2 0.0 0.0 Rsi1 Rso1 Rci Rco - pair_coeff 3 3 epsilon_FG3 sigma_FG3 epsilon_CG3 sigma_CG3 - pair_coeff 4 4 epsilon_FG4 sigma_FG4 0.0 0.0 - pair_modify shift yes + pair_coeff 3 3 epsilon_FG3 sigma_FG3 epsilon_CG3 sigma_CG3 + pair_coeff 4 4 epsilon_FG4 sigma_FG4 0.0 0.0 + pair_modify shift yes -In this example, the switching distance for the first group (atom types 1 -and 2) is defined explicitly in the pair_coeff command which overrides the -global values, while the second group (atom types 3 and 4) uses the global -definition from the pair_style command. The emphasis here is that the atom -types that belong to a specific group should have the same switching/cutting -distances. +In this example, the switching distance for the first group (atom types 1 +and 2) is defined explicitly in the pair_coeff command which overrides the +global values, while the second group (atom types 3 and 4) uses the global +definition from the pair_style command. The emphasis here is that the atom +types that belong to a specific group should have the same switching/cutting +distances. -In the case that geometric mixing is not applicable, for simulating the +In the case that geometric mixing is not applicable, for simulating the system from the previous example, we recommend using the following commands: .. code-block:: LAMMPS @@ -199,16 +201,16 @@ system from the previous example, we recommend using the following commands: pair_coeff 2 2 epsilon_FG2 sigma_FG2 0.0 0.0 Rsi1 Rso1 Rci Rco pair_coeff 2 3 epsilon_FG23 sigma_FG23 0.0 0.0 Rsi13 Rso13 Rci Rco pair_coeff 2 4 epsilon_FG24 sigma_FG24 0.0 0.0 Rsi13 Rso13 Rci Rco - pair_coeff 3 3 epsilon_FG3 sigma_FG3 epsilon_CG3 sigma_CG3 - pair_coeff 3 4 epsilon_FG34 sigma_FG34 0.0 0.0 - pair_coeff 4 4 epsilon_FG4 sigma_FG4 0.0 0.0 - pair_modify shift yes + pair_coeff 3 3 epsilon_FG3 sigma_FG3 epsilon_CG3 sigma_CG3 + pair_coeff 3 4 epsilon_FG34 sigma_FG34 0.0 0.0 + pair_coeff 4 4 epsilon_FG4 sigma_FG4 0.0 0.0 + pair_modify shift yes -Notice that the CG parameters are mixed only for interactions between atom -types associated with hybrid sites, and that the switching distances are -mixed on the group basis. +Notice that the CG parameters are mixed only for interactions between atom +types associated with hybrid sites, and that the switching distances are +mixed on the group basis. -More examples can be found in the *examples/relres* folder. +More examples can be found in the *examples/relres* folder. ---------- @@ -219,19 +221,19 @@ More examples can be found in the *examples/relres* folder. Mixing, shift, table, tail correction, restart, rRESPA info """"""""""""""""""""""""""""""""""""""""""""""""""""""""""" -For atom type pairs :math:`I,\:J` with :math:`I\;!=J`, the -:math:`\epsilon^{FG}`, :math:`\sigma^{FG}`, :math:`\epsilon^{CG}`, -:math:`\sigma^{CG}`, :math:`r_{si}`, :math:`r_{so}`, :math:`r_{ci}`, -and :math:`r_{co}` parameters for this pair style can be mixed, if -not defined explicitly. All parameters are mixed according to the -pair_modify mix option. The default mix value is *geometric*\ , -and it is recommended to use with this *lj/relres* style. See the +For atom type pairs :math:`I,\:J` with :math:`I\;!=J`, the +:math:`\epsilon^{FG}`, :math:`\sigma^{FG}`, :math:`\epsilon^{CG}`, +:math:`\sigma^{CG}`, :math:`r_{si}`, :math:`r_{so}`, :math:`r_{ci}`, +and :math:`r_{co}` parameters for this pair style can be mixed, if +not defined explicitly. All parameters are mixed according to the +pair_modify mix option. The default mix value is *geometric*\ , +and it is recommended to use with this *lj/relres* style. See the "pair_modify" command for details. This pair style supports the :doc:`pair_modify ` shift option for the energy of the pair interaction. It is recommended to set this option to *yes*\ . Otherwise, the shifting constant :math:`\Gamma_{c}` -is set to zero. Constants :math:`\Gamma_{si}` and :math:`\Gamma_{so}` are +is set to zero. Constants :math:`\Gamma_{si}` and :math:`\Gamma_{so}` are not impacted by this option. The :doc:`pair_modify ` table option is not relevant @@ -270,11 +272,11 @@ none .. _Chaimovich1: -**(Chaimovich1)** A.Chaimovich, C. Peter and K. Kremer, J. Chem. Phys. 143, +**(Chaimovich1)** A.Chaimovich, C. Peter and K. Kremer, J. Chem. Phys. 143, 243107 (2015). .. _Chaimovich2: -**(Chaimovich2)** M.Chaimovich and A. Chaimovich, J. Chem. Theory Comput. 17, +**(Chaimovich2)** M.Chaimovich and A. Chaimovich, J. Chem. Theory Comput. 17, 1045-1059 (2021). From 5407d2968a29263626b98daa2f07ce02e6191a76 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 28 Feb 2021 23:33:05 -0500 Subject: [PATCH 038/249] update unit test reference --- unittest/force-styles/tests/atomic-pair-lj_relres.yaml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/unittest/force-styles/tests/atomic-pair-lj_relres.yaml b/unittest/force-styles/tests/atomic-pair-lj_relres.yaml index 488e18f959..99a83e0c8d 100644 --- a/unittest/force-styles/tests/atomic-pair-lj_relres.yaml +++ b/unittest/force-styles/tests/atomic-pair-lj_relres.yaml @@ -1,6 +1,6 @@ --- -lammps_version: 24 Dec 2020 -date_generated: Tue Feb 9 09:46:34 202 +lammps_version: 10 Feb 2021 +date_generated: Sun Feb 28 23:32:03 2021 epsilon: 5e-13 prerequisites: ! | pair born From 4b66c1e570889dea767d9429d4037dfc661ae588 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 1 Mar 2021 12:36:29 -0500 Subject: [PATCH 039/249] better error message for incorrect range string --- src/utils.cpp | 3 +++ 1 file changed, 3 insertions(+) diff --git a/src/utils.cpp b/src/utils.cpp index bf88238d4a..6e1b585242 100644 --- a/src/utils.cpp +++ b/src/utils.cpp @@ -414,6 +414,9 @@ void utils::bounds(const char *file, int line, const std::string &str, } if (error) { + if ((nlo <= 0) || (nhi <=0)) + error->all(file,line,fmt::format("Invalid range string: {}",str)); + if (nlo < nmin) error->all(file,line,fmt::format("Numeric index {} is out of bounds" "({}-{})",nlo,nmin,nmax)); From 59eaa46f8d8031fc9d599bb2edd8dd38886b1204 Mon Sep 17 00:00:00 2001 From: Aidan Thompson Date: Mon, 1 Mar 2021 17:41:02 -0700 Subject: [PATCH 040/249] Tweaked README.md and changed permissions on source --- src/MLIAP/README | 57 ----------------------------- src/MLIAP/README.md | 2 +- src/MLIAP/compute_mliap.cpp | 0 src/MLIAP/compute_mliap.h | 0 src/MLIAP/mliap_data.cpp | 0 src/MLIAP/mliap_data.h | 0 src/MLIAP/mliap_descriptor.cpp | 0 src/MLIAP/mliap_descriptor.h | 0 src/MLIAP/mliap_descriptor_snap.cpp | 0 src/MLIAP/mliap_descriptor_snap.h | 0 src/MLIAP/mliap_model.cpp | 0 src/MLIAP/mliap_model.h | 0 src/MLIAP/mliap_model_linear.cpp | 0 src/MLIAP/mliap_model_linear.h | 0 src/MLIAP/mliap_model_python.cpp | 0 src/MLIAP/mliap_model_python.h | 0 src/MLIAP/mliap_model_quadratic.cpp | 0 src/MLIAP/mliap_model_quadratic.h | 0 src/MLIAP/pair_mliap.h | 0 19 files changed, 1 insertion(+), 58 deletions(-) delete mode 100755 src/MLIAP/README mode change 100755 => 100644 src/MLIAP/compute_mliap.cpp mode change 100755 => 100644 src/MLIAP/compute_mliap.h mode change 100755 => 100644 src/MLIAP/mliap_data.cpp mode change 100755 => 100644 src/MLIAP/mliap_data.h mode change 100755 => 100644 src/MLIAP/mliap_descriptor.cpp mode change 100755 => 100644 src/MLIAP/mliap_descriptor.h mode change 100755 => 100644 src/MLIAP/mliap_descriptor_snap.cpp mode change 100755 => 100644 src/MLIAP/mliap_descriptor_snap.h mode change 100755 => 100644 src/MLIAP/mliap_model.cpp mode change 100755 => 100644 src/MLIAP/mliap_model.h mode change 100755 => 100644 src/MLIAP/mliap_model_linear.cpp mode change 100755 => 100644 src/MLIAP/mliap_model_linear.h mode change 100755 => 100644 src/MLIAP/mliap_model_python.cpp mode change 100755 => 100644 src/MLIAP/mliap_model_python.h mode change 100755 => 100644 src/MLIAP/mliap_model_quadratic.cpp mode change 100755 => 100644 src/MLIAP/mliap_model_quadratic.h mode change 100755 => 100644 src/MLIAP/pair_mliap.h diff --git a/src/MLIAP/README b/src/MLIAP/README deleted file mode 100755 index 1ff1e250c5..0000000000 --- a/src/MLIAP/README +++ /dev/null @@ -1,57 +0,0 @@ -This package provides a general interface to families of -machine-learning interatomic potentials (MLIAPs). This interface consists -of a mliap pair style and a mliap compute. - -The mliap pair style is used when running simulations with energies and -forces calculated by an MLIAP. The interface allows separate -definitions of the interatomic potential functional form (*model*) -and the geometric quantities that characterize the atomic positions -(*descriptor*). By defining *model* and *descriptor* separately, -it is possible to use many different models with a given descriptor, -or many different descriptors with a given model. The pair_style -supports the following models: *linear*, *quadratic*, and -*mliappy* (general Python interface to things like PyTorch, see below -for build instructions). -It currently supports only one class of descriptors, -*sna*, the SNAP descriptors, including the -linear, quadratic, and chem variants. -It is straightforward to add new descriptor and model -styles. - -The mliap compute style provides gradients of the energy, force, -and stress tensor w.r.t. model parameters. -These are useful when training MLIAPs to match target data. -Any *model or *descriptor* that has been implemented for the -*mliap* pair style can also be accessed by the *mliap* compute. -In addition to the energy, force, and stress gradients, w.r.t. -each *model* parameter, the compute also calculates the energy, -force, and stress contributions from a user-specified -reference potential. - -To see how this command -can be used within a Python workflow to train machine-learning interatomic -potentials, see the examples in FitSNAP https://github.com/FitSNAP/FitSNAP. - -*Additional instructions for building MLIAP with Python support enabled* - -The *mliappy* energy model requires that the MLIAP package -be compiled with Python support enabled. -This extension, written by Nick Lubbers (LANL), -provides a coupling to PyTorch and other Python modules. -This should be automatically -enabled by default if the prerequisite software is installed. It can be -enforced during CMake configuration by setting the variable -MLIAP_ENABLE_PYTHON=yes or for conventional build by adding -DMLIAP_PYTHON -to the LMP_INC variable in your makefile and running the cythonize script -on the .pyx file(s) copied to the src folder. - -This requires to also install the PYTHON package and have the cython -(https://cython.org) software installed. During configuration/compilation -the cythonize script will be used to convert the provided .pyx file(s) -to C++ code. Please do not run the cythonize script in the src/MLIAP folder. -If you have done so by accident, you need to delete the generated .cpp and .h -file(s) in the src/MLIAP folder or there may be problems during compilation. - -More information on building LAMMPS with this package is here: - -https://lammps.sandia.gov/doc/Build_extras.html#mliap diff --git a/src/MLIAP/README.md b/src/MLIAP/README.md index 65e6a4cc36..92b3e26b83 100644 --- a/src/MLIAP/README.md +++ b/src/MLIAP/README.md @@ -28,7 +28,7 @@ force, and stress contributions from a user-specified reference potential. ## Generating the model files from the third-party packages -- To train the `linear` and `quardratic` model with the SNAP descritptors, see the examples in [FitSNAP](https://github.com/FitSNAP/FitSNAP). +- To train the `linear` and `quadratic` models with the SNAP descriptors, see the examples in [FitSNAP](https://github.com/FitSNAP/FitSNAP). - To train the `nn` model with the SNAP descriptors, check the examples in [PyXtal\_FF](https://github.com/qzhu2017/PyXtal_FF). ## Building MLIAP with Python support diff --git a/src/MLIAP/compute_mliap.cpp b/src/MLIAP/compute_mliap.cpp old mode 100755 new mode 100644 diff --git a/src/MLIAP/compute_mliap.h b/src/MLIAP/compute_mliap.h old mode 100755 new mode 100644 diff --git a/src/MLIAP/mliap_data.cpp b/src/MLIAP/mliap_data.cpp old mode 100755 new mode 100644 diff --git a/src/MLIAP/mliap_data.h b/src/MLIAP/mliap_data.h old mode 100755 new mode 100644 diff --git a/src/MLIAP/mliap_descriptor.cpp b/src/MLIAP/mliap_descriptor.cpp old mode 100755 new mode 100644 diff --git a/src/MLIAP/mliap_descriptor.h b/src/MLIAP/mliap_descriptor.h old mode 100755 new mode 100644 diff --git a/src/MLIAP/mliap_descriptor_snap.cpp b/src/MLIAP/mliap_descriptor_snap.cpp old mode 100755 new mode 100644 diff --git a/src/MLIAP/mliap_descriptor_snap.h b/src/MLIAP/mliap_descriptor_snap.h old mode 100755 new mode 100644 diff --git a/src/MLIAP/mliap_model.cpp b/src/MLIAP/mliap_model.cpp old mode 100755 new mode 100644 diff --git a/src/MLIAP/mliap_model.h b/src/MLIAP/mliap_model.h old mode 100755 new mode 100644 diff --git a/src/MLIAP/mliap_model_linear.cpp b/src/MLIAP/mliap_model_linear.cpp old mode 100755 new mode 100644 diff --git a/src/MLIAP/mliap_model_linear.h b/src/MLIAP/mliap_model_linear.h old mode 100755 new mode 100644 diff --git a/src/MLIAP/mliap_model_python.cpp b/src/MLIAP/mliap_model_python.cpp old mode 100755 new mode 100644 diff --git a/src/MLIAP/mliap_model_python.h b/src/MLIAP/mliap_model_python.h old mode 100755 new mode 100644 diff --git a/src/MLIAP/mliap_model_quadratic.cpp b/src/MLIAP/mliap_model_quadratic.cpp old mode 100755 new mode 100644 diff --git a/src/MLIAP/mliap_model_quadratic.h b/src/MLIAP/mliap_model_quadratic.h old mode 100755 new mode 100644 diff --git a/src/MLIAP/pair_mliap.h b/src/MLIAP/pair_mliap.h old mode 100755 new mode 100644 From ca8b268ad5362d66d67c538c076c5bdcbaefbe8c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 2 Mar 2021 11:01:51 -0500 Subject: [PATCH 041/249] new convencience function for checking valid IDs (includes unit tests) --- src/utils.cpp | 20 +++++++++++-- src/utils.h | 8 +++++ unittest/utils/test_utils.cpp | 55 +++++++++++++++++++++++++++++++++++ 3 files changed, 81 insertions(+), 2 deletions(-) diff --git a/src/utils.cpp b/src/utils.cpp index d9320f464e..7bb157afe5 100644 --- a/src/utils.cpp +++ b/src/utils.cpp @@ -851,7 +851,7 @@ std::vector utils::split_words(const std::string &text) ------------------------------------------------------------------------- */ bool utils::is_integer(const std::string &str) { - if (str.size() == 0) { + if (str.empty()) { return false; } @@ -867,7 +867,7 @@ bool utils::is_integer(const std::string &str) { ------------------------------------------------------------------------- */ bool utils::is_double(const std::string &str) { - if (str.size() == 0) { + if (str.empty()) { return false; } @@ -880,6 +880,22 @@ bool utils::is_double(const std::string &str) { return true; } +/* ---------------------------------------------------------------------- + Return whether string is a valid ID string +------------------------------------------------------------------------- */ + +bool utils::is_id(const std::string &str) { + if (str.empty()) { + return false; + } + + for (auto c : str) { + if (isalnum(c) || (c == '_')) continue; + return false; + } + return true; +} + /* ---------------------------------------------------------------------- strip off leading part of path, return just the filename ------------------------------------------------------------------------- */ diff --git a/src/utils.h b/src/utils.h index 70a4c08cd3..eab81f1343 100644 --- a/src/utils.h +++ b/src/utils.h @@ -335,6 +335,14 @@ namespace LAMMPS_NS { bool is_double(const std::string &str); + /** Check if string is a valid ID + * ID strings may contain only letters, numbers, and underscores. + * + * \param str string that should be checked + * \return true, if string contains valid id, false otherwise */ + + bool is_id(const std::string &str); + /** Try to detect pathname from FILE pointer. * * Currently only supported on Linux, otherwise will report "(unknown)". diff --git a/unittest/utils/test_utils.cpp b/unittest/utils/test_utils.cpp index a0e4022d2c..5b509318c9 100644 --- a/unittest/utils/test_utils.cpp +++ b/unittest/utils/test_utils.cpp @@ -287,6 +287,61 @@ TEST(Utils, signed_double_and_d_exponential) ASSERT_FALSE(utils::is_double("-10D-22")); } +TEST(Utils, valid_id1) +{ + ASSERT_TRUE(utils::is_id("abc")); +} + +TEST(Utils, valid_id2) +{ + ASSERT_TRUE(utils::is_id("123")); +} + +TEST(Utils, valid_id3) +{ + ASSERT_TRUE(utils::is_id("abc123")); +} + +TEST(Utils, valid_id4) +{ + ASSERT_TRUE(utils::is_id("abc_123")); +} + +TEST(Utils, valid_id5) +{ + ASSERT_TRUE(utils::is_id("123_abc")); +} + +TEST(Utils, valid_id6) +{ + ASSERT_TRUE(utils::is_id("_123")); +} + +TEST(Utils, valid_id7) +{ + ASSERT_TRUE(utils::is_id("___")); +} + +TEST(Utils, invalid_id1) +{ + ASSERT_FALSE(utils::is_id("+abc")); +} + +TEST(Utils, invalid_id2) +{ + ASSERT_FALSE(utils::is_id("a[1]")); +} + +TEST(Utils, invalid_id3) +{ + ASSERT_FALSE(utils::is_id("b(c)")); +} + +TEST(Utils, invalid_id4) +{ + ASSERT_FALSE(utils::is_id("a$12")); +} + TEST(Utils, strmatch_beg) { ASSERT_TRUE(utils::strmatch("rigid/small/omp", "^rigid")); From e09f4b6e7ab8845afba7000221f40b35652dca9f Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 2 Mar 2021 11:03:17 -0500 Subject: [PATCH 042/249] simplify checking for valid molecule ID --- src/molecule.cpp | 12 ++++-------- 1 file changed, 4 insertions(+), 8 deletions(-) diff --git a/src/molecule.cpp b/src/molecule.cpp index 5d71db68e6..c10cd79754 100644 --- a/src/molecule.cpp +++ b/src/molecule.cpp @@ -55,14 +55,10 @@ Molecule::Molecule(LAMMPS *lmp, int narg, char **arg, int &index) : if (index >= narg) error->all(FLERR,"Illegal molecule command"); - int n = strlen(arg[0]) + 1; - id = new char[n]; - strcpy(id,arg[0]); - - for (int i = 0; i < n-1; i++) - if (!isalnum(id[i]) && id[i] != '_') - error->all(FLERR,"Molecule template ID must be " - "alphanumeric or underscore characters"); + id = utils::strdup(arg[0]); + if (!utils::is_id(id)) + error->all(FLERR,"Molecule template ID must be " + "alphanumeric or underscore characters"); // parse args until reach unknown arg (next file) From 2d96a01bb2234e37c501029dc7a81943aaa0bfb7 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 2 Mar 2021 11:03:51 -0500 Subject: [PATCH 043/249] use trim functions in utils to remove whitespace and comments --- src/molecule.cpp | 9 ++++----- 1 file changed, 4 insertions(+), 5 deletions(-) diff --git a/src/molecule.cpp b/src/molecule.cpp index c10cd79754..a1884cb9b7 100644 --- a/src/molecule.cpp +++ b/src/molecule.cpp @@ -411,15 +411,14 @@ void Molecule::read(int flag) readline(line); - // trim anything from '#' onward - // if line is blank, continue + // trim comments. if line is blank, continue - if ((ptr = strchr(line,'#'))) *ptr = '\0'; - if (strspn(line," \t\n\r") == strlen(line)) continue; + auto text = utils::trim(utils::trim_comment(line)); + if (text.empty()) continue; // search line for header keywords and set corresponding variable try { - ValueTokenizer values(line); + ValueTokenizer values(text); int nmatch = values.count(); int nwant = 0; From e941d0fd4a7f67b722f497df7277ee976f790ef9 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 2 Mar 2021 11:04:17 -0500 Subject: [PATCH 044/249] simplify parsing of keywords --- src/molecule.cpp | 97 +++++++++++++++++++++++------------------------- 1 file changed, 47 insertions(+), 50 deletions(-) diff --git a/src/molecule.cpp b/src/molecule.cpp index a1884cb9b7..a780fc4190 100644 --- a/src/molecule.cpp +++ b/src/molecule.cpp @@ -507,98 +507,98 @@ void Molecule::read(int flag) // grab keyword and skip next line - parse_keyword(0,line,keyword); + std::string keyword = parse_keyword(0,line); readline(line); // loop over sections of molecule file - while (strlen(keyword) > 0) { - if (strcmp(keyword,"Coords") == 0) { + while (!keyword.empty()) { + if (keyword == "Coords") { xflag = 1; if (flag) coords(line); - else skip_lines(natoms,line); - } else if (strcmp(keyword,"Types") == 0) { + else skip_lines(natoms,line,keyword); + } else if (keyword == "Types") { typeflag = 1; if (flag) types(line); - else skip_lines(natoms,line); - } else if (strcmp(keyword,"Molecules") == 0) { + else skip_lines(natoms,line,keyword); + } else if (keyword == "Molecules") { moleculeflag = 1; if (flag) molecules(line); - else skip_lines(natoms,line); - } else if (strcmp(keyword,"Fragments") == 0) { + else skip_lines(natoms,line,keyword); + } else if (keyword == "Fragments") { if (nfragments == 0) error->all(FLERR,"Molecule file has fragments but no nfragments setting"); fragmentflag = 1; if (flag) fragments(line); - else skip_lines(nfragments,line); - } else if (strcmp(keyword,"Charges") == 0) { + else skip_lines(nfragments,line,keyword); + } else if (keyword == "Charges") { qflag = 1; if (flag) charges(line); - else skip_lines(natoms,line); - } else if (strcmp(keyword,"Diameters") == 0) { + else skip_lines(natoms,line,keyword); + } else if (keyword == "Diameters") { radiusflag = 1; if (flag) diameters(line); - else skip_lines(natoms,line); - } else if (strcmp(keyword,"Masses") == 0) { + else skip_lines(natoms,line,keyword); + } else if (keyword == "Masses") { rmassflag = 1; if (flag) masses(line); - else skip_lines(natoms,line); + else skip_lines(natoms,line,keyword); - } else if (strcmp(keyword,"Bonds") == 0) { + } else if (keyword == "Bonds") { if (nbonds == 0) error->all(FLERR,"Molecule file has bonds but no nbonds setting"); bondflag = tag_require = 1; bonds(flag,line); - } else if (strcmp(keyword,"Angles") == 0) { + } else if (keyword == "Angles") { if (nangles == 0) error->all(FLERR,"Molecule file has angles but no nangles setting"); angleflag = tag_require = 1; angles(flag,line); - } else if (strcmp(keyword,"Dihedrals") == 0) { + } else if (keyword == "Dihedrals") { if (ndihedrals == 0) error->all(FLERR,"Molecule file has dihedrals " "but no ndihedrals setting"); dihedralflag = tag_require = 1; dihedrals(flag,line); - } else if (strcmp(keyword,"Impropers") == 0) { + } else if (keyword == "Impropers") { if (nimpropers == 0) error->all(FLERR,"Molecule file has impropers " "but no nimpropers setting"); improperflag = tag_require = 1; impropers(flag,line); - } else if (strcmp(keyword,"Special Bond Counts") == 0) { + } else if (keyword == "Special Bond Counts") { nspecialflag = 1; nspecial_read(flag,line); - } else if (strcmp(keyword,"Special Bonds") == 0) { + } else if (keyword == "Special Bonds") { specialflag = tag_require = 1; if (flag) special_read(line); - else skip_lines(natoms,line); + else skip_lines(natoms,line,keyword); - } else if (strcmp(keyword,"Shake Flags") == 0) { + } else if (keyword == "Shake Flags") { shakeflagflag = 1; if (flag) shakeflag_read(line); - else skip_lines(natoms,line); - } else if (strcmp(keyword,"Shake Atoms") == 0) { + else skip_lines(natoms,line,keyword); + } else if (keyword == "Shake Atoms") { shakeatomflag = tag_require = 1; if (shaketypeflag) shakeflag = 1; if (!shakeflagflag) error->all(FLERR,"Molecule file shake flags not before shake atoms"); if (flag) shakeatom_read(line); - else skip_lines(natoms,line); - } else if (strcmp(keyword,"Shake Bond Types") == 0) { + else skip_lines(natoms,line,keyword); + } else if (keyword == "Shake Bond Types") { shaketypeflag = 1; if (shakeatomflag) shakeflag = 1; if (!shakeflagflag) error->all(FLERR,"Molecule file shake flags not before shake bonds"); if (flag) shaketype_read(line); - else skip_lines(natoms,line); + else skip_lines(natoms,line,keyword); - } else if (strcmp(keyword,"Body Integers") == 0) { + } else if (keyword == "Body Integers") { if (bodyflag == 0 || nibody == 0) error->all(FLERR,"Molecule file has body params " "but no setting for them"); ibodyflag = 1; body(flag,0,line); - } else if (strcmp(keyword,"Body Doubles") == 0) { + } else if (keyword == "Body Doubles") { if (bodyflag == 0 || ndbody == 0) error->all(FLERR,"Molecule file has body params " "but no setting for them"); @@ -608,7 +608,7 @@ void Molecule::read(int flag) } else error->one(FLERR,fmt::format("Unknown section '{}' in molecule " "file", keyword)); - parse_keyword(1,line,keyword); + keyword = parse_keyword(1,line); } // error check @@ -1968,8 +1968,9 @@ void Molecule::readline(char *line) flag = 1, line has already been read ------------------------------------------------------------------------- */ -void Molecule::parse_keyword(int flag, char *line, char *keyword) +std::string Molecule::parse_keyword(int flag, char *line) { + char line2[MAXLINE]; if (flag) { // read upto non-blank line plus 1 following line @@ -1981,42 +1982,38 @@ void Molecule::parse_keyword(int flag, char *line, char *keyword) while (eof == 0 && strspn(line," \t\n\r") == strlen(line)) { if (fgets(line,MAXLINE,fp) == nullptr) eof = 1; } - if (fgets(keyword,MAXLINE,fp) == nullptr) eof = 1; + if (fgets(line2,MAXLINE,fp) == nullptr) eof = 1; } // if eof, set keyword empty and return MPI_Bcast(&eof,1,MPI_INT,0,world); if (eof) { - keyword[0] = '\0'; - return; + return std::string(""); } // bcast keyword line to all procs - int n; - if (me == 0) n = strlen(line) + 1; - MPI_Bcast(&n,1,MPI_INT,0,world); - MPI_Bcast(line,n,MPI_CHAR,0,world); + MPI_Bcast(line,MAXLINE,MPI_CHAR,0,world); } - // copy non-whitespace and non-comment portion of line into keyword + // return non-whitespace and non-comment portion of line - int start = strspn(line," \t\n\r"); - int stop = strcspn(line,"#") - 1; - while (line[stop] == ' ' || line[stop] == '\t' - || line[stop] == '\n' || line[stop] == '\r') stop--; - line[stop+1] = '\0'; - strcpy(keyword,&line[start]); + return utils::trim(utils::trim_comment(line)); } /* ---------------------------------------------------------------------- - skip N lines of file + skip N lines of file. Check if non-numeric content (e.g. keyword). ------------------------------------------------------------------------- */ -void Molecule::skip_lines(int n, char *line) +void Molecule::skip_lines(int n, char *line, const std::string §ion) { - for (int i = 0; i < n; i++) readline(line); + for (int i = 0; i < n; i++) { + readline(line); + if (utils::strmatch(utils::trim(utils::trim_comment(line)),"^[A-Za-z ]+$")) + error->one(FLERR,fmt::format("Unexpected line in molecule file while " + "skipping {} section:\n{}",section,line)); + } } /* ---------------------------------------------------------------------- From 371ee63c2c9f53c80e1b90bb0396a3b5ef208db6 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 2 Mar 2021 11:06:24 -0500 Subject: [PATCH 045/249] begin refactor of parsing of sections --- src/molecule.cpp | 71 ++++++++++++++++++++++++++---------------------- src/molecule.h | 4 +-- 2 files changed, 40 insertions(+), 35 deletions(-) diff --git a/src/molecule.cpp b/src/molecule.cpp index a780fc4190..7f28a682a7 100644 --- a/src/molecule.cpp +++ b/src/molecule.cpp @@ -393,8 +393,8 @@ void Molecule::compute_inertia() void Molecule::read(int flag) { - char line[MAXLINE],keyword[MAXLINE]; - char *eof,*ptr; + char line[MAXLINE]; + char *eof; // skip 1st line of file @@ -493,7 +493,7 @@ void Molecule::read(int flag) // error checks if (natoms < 1) - error->all(FLERR,"No count or invalid atom count in molecule file"); + error->all(FLERR,"No or invalid atom count in molecule file"); if (nbonds < 0) error->all(FLERR,"Invalid bond count in molecule file"); if (nangles < 0) error->all(FLERR,"Invalid angle count in molecule file"); if (ndihedrals < 0) @@ -673,11 +673,14 @@ void Molecule::coords(char *line) for (int i = 0; i < natoms; i++) { readline(line); - ValueTokenizer values(line); - if (values.count() != 4) error->one(FLERR,"Invalid Coords section in molecule file"); + ValueTokenizer values(utils::trim_comment(line)); + if (values.count() != 4) + error->one(FLERR,fmt::format("Invalid line in Coords section of " + "molecule file: {}",line)); int iatom = values.next_int() - 1; - if (iatom < 0 || iatom >= natoms) error->one(FLERR,"Invalid Coords section in molecule file"); + if (iatom < 0 || iatom >= natoms) + error->one(FLERR,"Invalid Coords section in molecule file"); count[iatom]++; x[iatom][0] = values.next_double(); x[iatom][1] = values.next_double(); @@ -688,8 +691,8 @@ void Molecule::coords(char *line) x[iatom][2] *= sizescale; } } catch (TokenizerException &e) { - error->one(FLERR, fmt::format("Invalid Coords section in molecule file\n" - "{}", e.what())); + error->one(FLERR,fmt::format("Invalid line in Coords section of " + "molecule file: {}. {}",e.what(),line)); } for (int i = 0; i < natoms; i++) @@ -714,29 +717,31 @@ void Molecule::types(char *line) for (int i = 0; i < natoms; i++) { readline(line); - ValueTokenizer values(line); - if (values.count() != 2) error->one(FLERR,"Invalid Types section in molecule file"); + ValueTokenizer values(utils::trim(utils::trim_comment(line))); + error->one(FLERR,fmt::format("Invalid line in Types section of " + "molecule file: {}",line)); int iatom = values.next_int() - 1; - if (iatom < 0 || iatom >= natoms) error->one(FLERR,"Invalid Types section in molecule file"); + if (iatom < 0 || iatom >= natoms) + error->one(FLERR,"Invalid Types section in molecule file"); count[iatom]++; type[iatom] = values.next_int(); type[iatom] += toffset; } } catch (TokenizerException &e) { - error->one(FLERR, fmt::format("Invalid Types section in molecule file\n" - "{}", e.what())); + error->one(FLERR, fmt::format("Invalid line in Types section of " + "molecule file: {}. {}", e.what(),line)); } - for (int i = 0; i < natoms; i++) - if (count[i] == 0) error->all(FLERR,"Invalid Types section in molecule file"); + for (int i = 0; i < natoms; i++) { + if (count[i] == 0) error->all(FLERR,fmt::format("Atom {} missing in Types " + "section of molecule file",i)); - for (int i = 0; i < natoms; i++) if ((type[i] <= 0) || (domain->box_exist && (type[i] > atom->ntypes))) - error->all(FLERR,"Invalid atom type in molecule file"); + error->all(FLERR,fmt::format("Invalid atom type {} in molecule file",type[i])); - for (int i = 0; i < natoms; i++) ntypes = MAX(ntypes,type[i]); + } } /* ---------------------------------------------------------------------- @@ -750,7 +755,7 @@ void Molecule::molecules(char *line) try { for (int i = 0; i < natoms; i++) { readline(line); - ValueTokenizer values(line); + ValueTokenizer values(utils::trim(utils::trim_comment(line))); if (values.count() != 2) error->one(FLERR,"Invalid Molecules section in molecule file"); int iatom = values.next_int() - 1; @@ -785,7 +790,7 @@ void Molecule::fragments(char *line) for (int i = 0; i < nfragments; i++) { readline(line); - ValueTokenizer values(line); + ValueTokenizer values(utils::trim(utils::trim_comment(line))); if ((int)values.count() > natoms+1) error->one(FLERR,"Invalid atom ID in Fragments section of molecule file"); @@ -816,7 +821,7 @@ void Molecule::charges(char *line) for (int i = 0; i < natoms; i++) { readline(line); - ValueTokenizer values(line); + ValueTokenizer values(utils::trim(utils::trim_comment(line))); if ((int)values.count() != 2) error->one(FLERR,"Invalid Charges section in molecule file"); int iatom = values.next_int() - 1; @@ -845,7 +850,7 @@ void Molecule::diameters(char *line) for (int i = 0; i < natoms; i++) { readline(line); - ValueTokenizer values(line); + ValueTokenizer values(utils::trim(utils::trim_comment(line))); if (values.count() != 2) error->one(FLERR,"Invalid Diameters section in molecule file"); int iatom = values.next_int() - 1; @@ -880,7 +885,7 @@ void Molecule::masses(char *line) for (int i = 0; i < natoms; i++) { readline(line); - ValueTokenizer values(line); + ValueTokenizer values(utils::trim(utils::trim_comment(line))); if (values.count() != 2) error->one(FLERR,"Invalid Masses section in molecule file"); int iatom = values.next_int() - 1; @@ -924,7 +929,7 @@ void Molecule::bonds(int flag, char *line) readline(line); try { - ValueTokenizer values(line); + ValueTokenizer values(utils::trim(utils::trim_comment(line))); if (values.count() != 4) error->one(FLERR,"Invalid Bonds section in molecule file"); values.next_int(); itype = values.next_int(); @@ -992,7 +997,7 @@ void Molecule::angles(int flag, char *line) readline(line); try { - ValueTokenizer values(line); + ValueTokenizer values(utils::trim(utils::trim_comment(line))); if (values.count() != 5) error->one(FLERR,"Invalid Angles section in molecule file"); values.next_int(); itype = values.next_int(); @@ -1076,7 +1081,7 @@ void Molecule::dihedrals(int flag, char *line) readline(line); try { - ValueTokenizer values(line); + ValueTokenizer values(utils::trim(utils::trim_comment(line))); if (values.count() != 6) error->one(FLERR,"Invalid Dihedrals section in molecule file"); values.next_int(); itype = values.next_int(); @@ -1175,7 +1180,7 @@ void Molecule::impropers(int flag, char *line) readline(line); try { - ValueTokenizer values(line); + ValueTokenizer values(utils::trim(utils::trim_comment(line))); if (values.count() != 6) error->one(FLERR,"Invalid Impropers section in molecule file"); values.next_int(); itype = values.next_int(); @@ -1268,7 +1273,7 @@ void Molecule::nspecial_read(int flag, char *line) int c1, c2, c3; try { - ValueTokenizer values(line); + ValueTokenizer values(utils::trim(utils::trim_comment(line))); if (values.count() != 4) error->one(FLERR,"Invalid Special Bond Counts section in molecule file"); values.next_int(); c1 = values.next_tagint(); @@ -1297,7 +1302,7 @@ void Molecule::special_read(char *line) for (int i = 0; i < natoms; i++) { readline(line); - ValueTokenizer values(line); + ValueTokenizer values(utils::trim(utils::trim_comment(line))); int nwords = values.count(); if (nwords != nspecial[i][2]+1) @@ -1435,7 +1440,7 @@ void Molecule::shakeflag_read(char *line) for (int i = 0; i < natoms; i++) { readline(line); - ValueTokenizer values(line); + ValueTokenizer values(utils::trim(utils::trim_comment(line))); if (values.count() != 2) error->one(FLERR,"Invalid Shake Flags section in molecule file"); @@ -1464,7 +1469,7 @@ void Molecule::shakeatom_read(char *line) for (int i = 0; i < natoms; i++) { readline(line); - ValueTokenizer values(line); + ValueTokenizer values(utils::trim(utils::trim_comment(line))); nmatch = values.count(); switch (shake_flag[i]) { @@ -1538,7 +1543,7 @@ void Molecule::shaketype_read(char *line) for (int i = 0; i < natoms; i++) { readline(line); - ValueTokenizer values(line); + ValueTokenizer values(utils::trim(utils::trim_comment(line))); nmatch = values.count(); switch (shake_flag[i]) { @@ -1616,7 +1621,7 @@ void Molecule::body(int flag, int pflag, char *line) while (nword < nparam) { readline(line); - ValueTokenizer values(line); + ValueTokenizer values(utils::trim(utils::trim_comment(line))); int ncount = values.count(); if (ncount == 0) diff --git a/src/molecule.h b/src/molecule.h index 3316cd3f1f..f744a438bc 100644 --- a/src/molecule.h +++ b/src/molecule.h @@ -163,8 +163,8 @@ class Molecule : protected Pointers { void open(char *); void readline(char *); - void parse_keyword(int, char *, char *); - void skip_lines(int, char *); + std::string parse_keyword(int, char *); + void skip_lines(int, char *, const std::string &); // void print(); }; From 01a32b67b0e057fe1625cee5f5044512f68d38c5 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 2 Mar 2021 11:07:03 -0500 Subject: [PATCH 046/249] add minimal unit test program for molecule files --- unittest/formats/CMakeLists.txt | 4 + unittest/formats/test_molecule_file.cpp | 129 ++++++++++++++++++++++++ 2 files changed, 133 insertions(+) create mode 100644 unittest/formats/test_molecule_file.cpp diff --git a/unittest/formats/CMakeLists.txt b/unittest/formats/CMakeLists.txt index 3c1ed66c06..7b96cf2d32 100644 --- a/unittest/formats/CMakeLists.txt +++ b/unittest/formats/CMakeLists.txt @@ -7,6 +7,10 @@ add_executable(test_image_flags test_image_flags.cpp) target_link_libraries(test_image_flags PRIVATE lammps GTest::GMock GTest::GTest) add_test(NAME ImageFlags COMMAND test_image_flags WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) +add_executable(test_molecule_file test_molecule_file.cpp) +target_link_libraries(test_molecule_file PRIVATE lammps GTest::GMock GTest::GTest) +add_test(NAME MoleculeFile COMMAND test_molecule_file WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) + add_executable(test_pair_unit_convert test_pair_unit_convert.cpp) target_link_libraries(test_pair_unit_convert PRIVATE lammps GTest::GMock GTest::GTest) add_test(NAME PairUnitConvert COMMAND test_pair_unit_convert WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) diff --git a/unittest/formats/test_molecule_file.cpp b/unittest/formats/test_molecule_file.cpp new file mode 100644 index 0000000000..0b81178145 --- /dev/null +++ b/unittest/formats/test_molecule_file.cpp @@ -0,0 +1,129 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://lammps.sandia.gov/, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include "info.h" +#include "input.h" +#include "lammps.h" +#include "molecule.h" +#include "utils.h" +#include "gmock/gmock.h" +#include "gtest/gtest.h" + +#include +#include +#include +#include + +using namespace LAMMPS_NS; + +using testing::MatchesRegex; +using testing::StrEq; + +using utils::split_words; + +#if defined(OMPI_MAJOR_VERSION) +const bool have_openmpi = true; +#else +const bool have_openmpi = false; +#endif + +#define TEST_FAILURE(errmsg, ...) \ + if (Info::has_exceptions()) { \ + ::testing::internal::CaptureStdout(); \ + ASSERT_ANY_THROW({__VA_ARGS__}); \ + auto mesg = ::testing::internal::GetCapturedStdout(); \ + ASSERT_THAT(mesg, MatchesRegex(errmsg)); \ + } else { \ + if (!have_openmpi) { \ + ::testing::internal::CaptureStdout(); \ + ASSERT_DEATH({__VA_ARGS__}, ""); \ + auto mesg = ::testing::internal::GetCapturedStdout(); \ + ASSERT_THAT(mesg, MatchesRegex(errmsg)); \ + } \ + } + +// whether to print verbose output (i.e. not capturing LAMMPS screen output). +bool verbose = false; + +class MoleculeFileTest : public ::testing::Test { +protected: + LAMMPS *lmp; + + void SetUp() override + { + const char *args[] = {"MoleculeFileTest", "-log", "none", "-echo", "screen", "-nocite"}; + char **argv = (char **)args; + int argc = sizeof(args) / sizeof(char *); + if (!verbose) ::testing::internal::CaptureStdout(); + lmp = new LAMMPS(argc, argv, MPI_COMM_WORLD); + if (!verbose) ::testing::internal::GetCapturedStdout(); + ASSERT_NE(lmp, nullptr); + } + + void TearDown() override + { + if (!verbose) ::testing::internal::CaptureStdout(); + delete lmp; + if (!verbose) ::testing::internal::GetCapturedStdout(); + } + + void run_mol_cmd(const std::string &name, const std::string &args, const std::string &content) + { + std::string file = name + ".mol"; + std::ofstream mol(file, std::ofstream::trunc); + mol << content << std::endl; + mol.close(); + + lmp->input->one(fmt::format("molecule {} {} {}",name,file,args)); + remove(file.c_str()); + } +}; + +TEST_F(MoleculeFileTest, minimal) +{ + ::testing::internal::CaptureStdout(); + run_mol_cmd(test_info_->name(),"","Comment\n" + "1 atoms\n\n" + " Coords\n\n" + " 1 0.0 0.0 0.0\n"); + auto output = ::testing::internal::GetCapturedStdout(); + if (verbose) std::cout << output; + ASSERT_THAT(output,MatchesRegex(".*Read molecule template.*1 molecules" + ".*1 atoms.*0 bonds.*0. angles.*")); +} + +int main(int argc, char **argv) +{ + MPI_Init(&argc, &argv); + ::testing::InitGoogleMock(&argc, argv); + + if (have_openmpi && !LAMMPS_NS::Info::has_exceptions()) + std::cout << "Warning: using OpenMPI without exceptions. " + "Death tests will be skipped\n"; + + // handle arguments passed via environment variable + if (const char *var = getenv("TEST_ARGS")) { + std::vector env = split_words(var); + for (auto arg : env) { + if (arg == "-v") { + verbose = true; + } + } + } + + if ((argc > 1) && (strcmp(argv[1], "-v") == 0)) verbose = true; + + int rv = RUN_ALL_TESTS(); + MPI_Finalize(); + return rv; +} From 861ad834c6fd925750ca6f5a9489b7657922a9c8 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 2 Mar 2021 11:22:43 -0500 Subject: [PATCH 047/249] fix typo --- unittest/formats/test_molecule_file.cpp | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/unittest/formats/test_molecule_file.cpp b/unittest/formats/test_molecule_file.cpp index 0b81178145..5bfb8ff061 100644 --- a/unittest/formats/test_molecule_file.cpp +++ b/unittest/formats/test_molecule_file.cpp @@ -98,8 +98,7 @@ TEST_F(MoleculeFileTest, minimal) " 1 0.0 0.0 0.0\n"); auto output = ::testing::internal::GetCapturedStdout(); if (verbose) std::cout << output; - ASSERT_THAT(output,MatchesRegex(".*Read molecule template.*1 molecules" - ".*1 atoms.*0 bonds.*0. angles.*")); + ASSERT_THAT(output,MatchesRegex(".*Read molecule template.*1 molecules.*1 atoms.*0 bonds.*")); } int main(int argc, char **argv) From 60694b2a94e51f5da32b793087915051ec646e79 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 2 Mar 2021 11:59:54 -0500 Subject: [PATCH 048/249] better error check and error message when looking for section headers --- src/molecule.cpp | 11 +++++++++-- 1 file changed, 9 insertions(+), 2 deletions(-) diff --git a/src/molecule.cpp b/src/molecule.cpp index 7f28a682a7..e25c10b3fb 100644 --- a/src/molecule.cpp +++ b/src/molecule.cpp @@ -604,10 +604,17 @@ void Molecule::read(int flag) "but no setting for them"); dbodyflag = 1; body(flag,1,line); + } else { - } else error->one(FLERR,fmt::format("Unknown section '{}' in molecule " - "file", keyword)); + // Error: Either a too long/short section or a typo in the keyword + if (utils::strmatch(keyword,"^[A-Za-z ]+$")) + error->one(FLERR,fmt::format("Unknown section '{}' in molecule " + "file\n",keyword)); + else error->one(FLERR,fmt::format("Unexpected line in molecule file " + "while looking for the next " + "section:\n{}",line)); + } keyword = parse_keyword(1,line); } From e4ce1de66bde2656d0d26c84076205f26d0bab12 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 2 Mar 2021 12:16:12 -0500 Subject: [PATCH 049/249] add "death tests" for no molecule file and molecule file w/o atoms --- unittest/formats/test_molecule_file.cpp | 20 ++++++++++++++++---- 1 file changed, 16 insertions(+), 4 deletions(-) diff --git a/unittest/formats/test_molecule_file.cpp b/unittest/formats/test_molecule_file.cpp index 5bfb8ff061..b31b7e6738 100644 --- a/unittest/formats/test_molecule_file.cpp +++ b/unittest/formats/test_molecule_file.cpp @@ -31,6 +31,8 @@ using testing::StrEq; using utils::split_words; +#define test_name test_info_->name() + #if defined(OMPI_MAJOR_VERSION) const bool have_openmpi = true; #else @@ -89,13 +91,23 @@ protected: } }; +TEST_F(MoleculeFileTest, nofile) +{ + TEST_FAILURE(".*Cannot open molecule file nofile.mol.*", + lmp->input->one("molecule 1 nofile.mol");); +} + +TEST_F(MoleculeFileTest, noatom) +{ + TEST_FAILURE(".*ERROR: No or invalid atom count in molecule file.*", + run_mol_cmd(test_name,"","Comment\n0 atoms\n1 bonds\n\n" + " Coords\n\nBonds\n\n 1 1 2\n");); +} + TEST_F(MoleculeFileTest, minimal) { ::testing::internal::CaptureStdout(); - run_mol_cmd(test_info_->name(),"","Comment\n" - "1 atoms\n\n" - " Coords\n\n" - " 1 0.0 0.0 0.0\n"); + run_mol_cmd(test_name,"","Comment\n1 atoms\n\n Coords\n\n 1 0.0 0.0 0.0\n"); auto output = ::testing::internal::GetCapturedStdout(); if (verbose) std::cout << output; ASSERT_THAT(output,MatchesRegex(".*Read molecule template.*1 molecules.*1 atoms.*0 bonds.*")); From eecc85659d27a367b0a34b2c6cb6970d44b9a97e Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 2 Mar 2021 12:43:06 -0500 Subject: [PATCH 050/249] add missing line --- src/molecule.cpp | 1 + 1 file changed, 1 insertion(+) diff --git a/src/molecule.cpp b/src/molecule.cpp index e25c10b3fb..58d6bc9cc4 100644 --- a/src/molecule.cpp +++ b/src/molecule.cpp @@ -725,6 +725,7 @@ void Molecule::types(char *line) readline(line); ValueTokenizer values(utils::trim(utils::trim_comment(line))); + if (values.count() != 2) error->one(FLERR,fmt::format("Invalid line in Types section of " "molecule file: {}",line)); From e3942a0d48a34190309eb9d9fc0661547e38abc4 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 2 Mar 2021 12:52:44 -0500 Subject: [PATCH 051/249] update test to use stdio consistently --- unittest/formats/test_molecule_file.cpp | 46 ++++++++++++++++++++++--- 1 file changed, 42 insertions(+), 4 deletions(-) diff --git a/unittest/formats/test_molecule_file.cpp b/unittest/formats/test_molecule_file.cpp index b31b7e6738..ea6a6ef544 100644 --- a/unittest/formats/test_molecule_file.cpp +++ b/unittest/formats/test_molecule_file.cpp @@ -21,7 +21,6 @@ #include #include -#include #include using namespace LAMMPS_NS; @@ -54,6 +53,45 @@ const bool have_openmpi = false; } \ } +static void create_molecule_files() +{ + // create molecule files + const char h2o_file[] = "# Water molecule. SPC/E model.\n\n3 atoms\n2 bonds\n1 angles\n\n" + "Coords\n\n1 1.12456 0.09298 1.27452\n" + "2 1.53683 0.75606 1.89928\n3 0.49482 0.56390 0.65678\n\n" + "Types\n\n1 1\n2 2\n3 2\n\n" + "Charges\n\n1 -0.8472\n2 0.4236\n3 0.4236\n\n" + "Bonds\n\n1 1 1 2\n2 1 1 3\n\n" + "Angles\n\n1 1 2 1 3\n\n" + "Shake Flags\n\n1 1\n2 1\n3 1\n\n" + "Shake Atoms\n\n1 1 2 3\n2 1 2 3\n3 1 2 3\n\n" + "Shake Bond Types\n\n1 1 1 1\n2 1 1 1\n3 1 1 1\n\n" + "Special Bond Counts\n\n1 2 0 0\n2 1 1 0\n3 1 1 0\n\n" + "Special Bonds\n\n1 2 3\n2 1 3\n3 1 2\n\n"; + const char co2_file[] = "# CO2 molecule file. TraPPE model.\n\n" + "3 atoms\n2 bonds\n1 angles\n\n" + "Coords\n\n1 0.0 0.0 0.0\n2 -1.16 0.0 0.0\n3 1.16 0.0 0.0\n\n" + "Types\n\n1 1\n2 2\n3 2\n\n" + "Charges\n\n1 0.7\n2 -0.35\n3 -0.35\n\n" + "Bonds\n\n1 1 1 2\n2 1 1 3\n\n" + "Angles\n\n1 1 2 1 3\n\n" + "Special Bond Counts\n\n1 2 0 0\n2 1 1 0\n3 1 1 0\n\n" + "Special Bonds\n\n1 2 3\n2 1 3\n3 1 2\n\n"; + + FILE *fp = fopen("tmp.h2o.mol", "w"); + if (fp) { + fputs(h2o_file, fp); + fclose(fp); + } + rename("tmp.h2o.mol", "h2o.mol"); + fp = fopen("tmp.co2.mol", "w"); + if (fp) { + fputs(co2_file, fp); + fclose(fp); + } + rename("tmp.co2.mol", "co2.mol"); +} + // whether to print verbose output (i.e. not capturing LAMMPS screen output). bool verbose = false; @@ -82,9 +120,9 @@ protected: void run_mol_cmd(const std::string &name, const std::string &args, const std::string &content) { std::string file = name + ".mol"; - std::ofstream mol(file, std::ofstream::trunc); - mol << content << std::endl; - mol.close(); + FILE *fp = fopen(file.c_str(), "w"); + fputs(content.c_str(),fp); + fclose(fp); lmp->input->one(fmt::format("molecule {} {} {}",name,file,args)); remove(file.c_str()); From d6dbdfdbe64f2083f98064afe9c88afbc9a84e09 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 2 Mar 2021 15:53:17 -0500 Subject: [PATCH 052/249] detect and warn about unknown header keywords (instead of error out on an empty line) --- src/molecule.cpp | 12 +++++++++--- 1 file changed, 9 insertions(+), 3 deletions(-) diff --git a/src/molecule.cpp b/src/molecule.cpp index 58d6bc9cc4..aede487868 100644 --- a/src/molecule.cpp +++ b/src/molecule.cpp @@ -480,10 +480,16 @@ void Molecule::read(int flag) nibody = values.next_int(); ndbody = values.next_int(); nwant = 3; - } else break; - + } else { + // unknown header keyword + if (utils::strmatch(text,"^\\d+\\s+\\S+")) { + values.next_int(); + auto keyword = values.next_string(); + error->one(FLERR,fmt::format("Invalid header keyword: {}",keyword)); + } else break; + } if (nmatch != nwant) - error->one(FLERR,"Invalid header in molecule file"); + error->one(FLERR,"Invalid header line format in molecule file"); } catch (TokenizerException &e) { error->one(FLERR, fmt::format("Invalid header in molecule file\n" "{}", e.what())); From 92ff812e9dec27c8d2256d7a2ecf24ebea7bc3c6 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 2 Mar 2021 15:53:33 -0500 Subject: [PATCH 053/249] simplify --- src/molecule.cpp | 32 ++++++++++++++++---------------- 1 file changed, 16 insertions(+), 16 deletions(-) diff --git a/src/molecule.cpp b/src/molecule.cpp index aede487868..8c49c47655 100644 --- a/src/molecule.cpp +++ b/src/molecule.cpp @@ -730,7 +730,7 @@ void Molecule::types(char *line) for (int i = 0; i < natoms; i++) { readline(line); - ValueTokenizer values(utils::trim(utils::trim_comment(line))); + ValueTokenizer values(utils::trim_comment(line)); if (values.count() != 2) error->one(FLERR,fmt::format("Invalid line in Types section of " "molecule file: {}",line)); @@ -769,7 +769,7 @@ void Molecule::molecules(char *line) try { for (int i = 0; i < natoms; i++) { readline(line); - ValueTokenizer values(utils::trim(utils::trim_comment(line))); + ValueTokenizer values(utils::trim_comment(line)); if (values.count() != 2) error->one(FLERR,"Invalid Molecules section in molecule file"); int iatom = values.next_int() - 1; @@ -804,7 +804,7 @@ void Molecule::fragments(char *line) for (int i = 0; i < nfragments; i++) { readline(line); - ValueTokenizer values(utils::trim(utils::trim_comment(line))); + ValueTokenizer values(utils::trim_comment(line)); if ((int)values.count() > natoms+1) error->one(FLERR,"Invalid atom ID in Fragments section of molecule file"); @@ -835,7 +835,7 @@ void Molecule::charges(char *line) for (int i = 0; i < natoms; i++) { readline(line); - ValueTokenizer values(utils::trim(utils::trim_comment(line))); + ValueTokenizer values(utils::trim_comment(line)); if ((int)values.count() != 2) error->one(FLERR,"Invalid Charges section in molecule file"); int iatom = values.next_int() - 1; @@ -864,7 +864,7 @@ void Molecule::diameters(char *line) for (int i = 0; i < natoms; i++) { readline(line); - ValueTokenizer values(utils::trim(utils::trim_comment(line))); + ValueTokenizer values(utils::trim_comment(line)); if (values.count() != 2) error->one(FLERR,"Invalid Diameters section in molecule file"); int iatom = values.next_int() - 1; @@ -899,7 +899,7 @@ void Molecule::masses(char *line) for (int i = 0; i < natoms; i++) { readline(line); - ValueTokenizer values(utils::trim(utils::trim_comment(line))); + ValueTokenizer values(utils::trim_comment(line)); if (values.count() != 2) error->one(FLERR,"Invalid Masses section in molecule file"); int iatom = values.next_int() - 1; @@ -943,7 +943,7 @@ void Molecule::bonds(int flag, char *line) readline(line); try { - ValueTokenizer values(utils::trim(utils::trim_comment(line))); + ValueTokenizer values(utils::trim_comment(line)); if (values.count() != 4) error->one(FLERR,"Invalid Bonds section in molecule file"); values.next_int(); itype = values.next_int(); @@ -1011,7 +1011,7 @@ void Molecule::angles(int flag, char *line) readline(line); try { - ValueTokenizer values(utils::trim(utils::trim_comment(line))); + ValueTokenizer values(utils::trim_comment(line)); if (values.count() != 5) error->one(FLERR,"Invalid Angles section in molecule file"); values.next_int(); itype = values.next_int(); @@ -1095,7 +1095,7 @@ void Molecule::dihedrals(int flag, char *line) readline(line); try { - ValueTokenizer values(utils::trim(utils::trim_comment(line))); + ValueTokenizer values(utils::trim_comment(line)); if (values.count() != 6) error->one(FLERR,"Invalid Dihedrals section in molecule file"); values.next_int(); itype = values.next_int(); @@ -1194,7 +1194,7 @@ void Molecule::impropers(int flag, char *line) readline(line); try { - ValueTokenizer values(utils::trim(utils::trim_comment(line))); + ValueTokenizer values(utils::trim_comment(line)); if (values.count() != 6) error->one(FLERR,"Invalid Impropers section in molecule file"); values.next_int(); itype = values.next_int(); @@ -1287,7 +1287,7 @@ void Molecule::nspecial_read(int flag, char *line) int c1, c2, c3; try { - ValueTokenizer values(utils::trim(utils::trim_comment(line))); + ValueTokenizer values(utils::trim_comment(line)); if (values.count() != 4) error->one(FLERR,"Invalid Special Bond Counts section in molecule file"); values.next_int(); c1 = values.next_tagint(); @@ -1316,7 +1316,7 @@ void Molecule::special_read(char *line) for (int i = 0; i < natoms; i++) { readline(line); - ValueTokenizer values(utils::trim(utils::trim_comment(line))); + ValueTokenizer values(utils::trim_comment(line)); int nwords = values.count(); if (nwords != nspecial[i][2]+1) @@ -1454,7 +1454,7 @@ void Molecule::shakeflag_read(char *line) for (int i = 0; i < natoms; i++) { readline(line); - ValueTokenizer values(utils::trim(utils::trim_comment(line))); + ValueTokenizer values(utils::trim_comment(line)); if (values.count() != 2) error->one(FLERR,"Invalid Shake Flags section in molecule file"); @@ -1483,7 +1483,7 @@ void Molecule::shakeatom_read(char *line) for (int i = 0; i < natoms; i++) { readline(line); - ValueTokenizer values(utils::trim(utils::trim_comment(line))); + ValueTokenizer values(utils::trim_comment(line)); nmatch = values.count(); switch (shake_flag[i]) { @@ -1557,7 +1557,7 @@ void Molecule::shaketype_read(char *line) for (int i = 0; i < natoms; i++) { readline(line); - ValueTokenizer values(utils::trim(utils::trim_comment(line))); + ValueTokenizer values(utils::trim_comment(line)); nmatch = values.count(); switch (shake_flag[i]) { @@ -1635,7 +1635,7 @@ void Molecule::body(int flag, int pflag, char *line) while (nword < nparam) { readline(line); - ValueTokenizer values(utils::trim(utils::trim_comment(line))); + ValueTokenizer values(utils::trim_comment(line)); int ncount = values.count(); if (ncount == 0) From 16631a0c184108ea8c69c498cc49556654a0fb09 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 2 Mar 2021 15:54:06 -0500 Subject: [PATCH 054/249] add tests for one file with two molecules and two files with one each --- unittest/formats/test_molecule_file.cpp | 30 +++++++++++++++++++++++++ 1 file changed, 30 insertions(+) diff --git a/unittest/formats/test_molecule_file.cpp b/unittest/formats/test_molecule_file.cpp index ea6a6ef544..ec2fc65d26 100644 --- a/unittest/formats/test_molecule_file.cpp +++ b/unittest/formats/test_molecule_file.cpp @@ -140,6 +140,7 @@ TEST_F(MoleculeFileTest, noatom) TEST_FAILURE(".*ERROR: No or invalid atom count in molecule file.*", run_mol_cmd(test_name,"","Comment\n0 atoms\n1 bonds\n\n" " Coords\n\nBonds\n\n 1 1 2\n");); + remove("noatom.mol"); } TEST_F(MoleculeFileTest, minimal) @@ -151,6 +152,35 @@ TEST_F(MoleculeFileTest, minimal) ASSERT_THAT(output,MatchesRegex(".*Read molecule template.*1 molecules.*1 atoms.*0 bonds.*")); } +TEST_F(MoleculeFileTest, twomols) +{ + ::testing::internal::CaptureStdout(); + run_mol_cmd(test_name,"","Comment\n2 atoms\n\n" + " Coords\n\n 1 0.0 0.0 0.0\n 2 0.0 0.0 1.0\n" + " Molecules\n\n 1 1\n 2 2\n\n Types\n\n 1 1\n 2 2\n\n"); + auto output = ::testing::internal::GetCapturedStdout(); + if (verbose) std::cout << output; + ASSERT_THAT(output,MatchesRegex(".*Read molecule template.*2 molecules.*2 atoms " + "with max type 2.*0 bonds.*")); +} + +TEST_F(MoleculeFileTest, twofiles) +{ + ::testing::internal::CaptureStdout(); + create_molecule_files(); + lmp->input->one("molecule twomols h2o.mol co2.mol offset 2 1 1 0 0"); + auto output = ::testing::internal::GetCapturedStdout(); + if (verbose) std::cout << output; + ASSERT_THAT(output,MatchesRegex(".*Read molecule template twomols:.*1 molecules.*3 atoms " + "with max type 2.*2 bonds with max type 1.*" + "1 angles with max type 1.*0 dihedrals.*" + ".*Read molecule template twomols:.*1 molecules.*3 atoms " + "with max type 4.*2 bonds with max type 2.*" + "1 angles with max type 2.*0 dihedrals.*")); + remove("h2o.mol"); + remove("co2.mol"); +} + int main(int argc, char **argv) { MPI_Init(&argc, &argv); From 3ab5b5f63aaadeab743050f1d53271368eb885e1 Mon Sep 17 00:00:00 2001 From: Mark Chaimovich Date: Tue, 2 Mar 2021 18:57:23 -0500 Subject: [PATCH 055/249] Documentation updated according to @sjplimp request --- doc/src/pair_lj_relres.rst | 91 ++++++++++++++++++++------------------ 1 file changed, 49 insertions(+), 42 deletions(-) diff --git a/doc/src/pair_lj_relres.rst b/doc/src/pair_lj_relres.rst index a0b3ebbf8d..703586e1e0 100644 --- a/doc/src/pair_lj_relres.rst +++ b/doc/src/pair_lj_relres.rst @@ -13,10 +13,10 @@ Syntax pair_style lj/relres Rsi Rso Rci Rco -* Rsi = inner cutoff for switching between the fine-grained and coarse-grained potentials (distance units) -* Rso = outer cutoff for switching between the fine-grained and coarse-grained potentials (distance units) +* Rsi = inner switching distance between the fine-grained and coarse-grained potentials (distance units) +* Rso = outer switching distance between the fine-grained and coarse-grained potentials (distance units) * Rci = inner cutoff beyond which the force smoothing for all interactions is applied (distance units) -* Rco = outer cutoff distance for all interactions (distance units) +* Rco = outer cutoff for all interactions (distance units) Examples """""""" @@ -97,20 +97,27 @@ arguments must be specified. Here are some guidelines for using the pair_style *lj/relres* command. -At the most basic level in the RelRes framework, groups of atoms must be -defined (even before utilizing the *lj/relres* pair style): -The atoms within each group must be bonded to each other, and -preferably, no two of these atoms are separated by more than two bonds. -One of the atoms in a group (typically the central one) is the "hybrid" site: -It embodies both FG and CG models. Conversely, all other atoms in a group -(typically the peripheral ones) are the "ordinary" sites: They embody just FG -characteristics with no CG features. +In general, RelRes focuses on the speedup of pairwise interactions between +all LJ sites. Importantly, it does not at all effect any other settings, +flags, etc. that would be used in a molecular simulation with the +conventional LJ potential. In particular, all intramolecular topology +with its energetics (i.e., bonds, angles, etc.) remains unaltered. -The computational efficiency of RelRes substantially depends on the -mapping ratio (the number of sites grouped together). For a mapping -ratio of 3, the efficiency factor is around 4, and for a mapping ratio -of 5, the efficiency factor is around 5 :ref:`(Chaimovich2) -`. +At the most basic level in the RelRes framework, all sites are mapped into +clusters. Each cluster is just a collection of sites bonded together (the +bonds themselves are not part of the cluster). In general, a molecule may +be comprised of several clusters, and preferably, no two sites in a cluster +are separated by more than two bonds. There are two categories of sites in +RelRes: "hybrid" sites embody both FG and CG models, while "ordinary" sites +embody just FG characteristics with no CG features. A given cluster has +a single hybrid site (typically its central site) and several ordinary sites +(typically its peripheral sites). Notice that while clusters are necessary +for the RelRes parameterization (discussed below), they are not actually +defined in LAMMPS. Besides, the total number of sites in the cluster are +called the "mapping ratio", and this substantially impacts the computational +efficiency of RelRes: For a mapping ratio of 3, the efficiency factor is +around 4, and for a mapping ratio of 5, the efficiency factor is around 5 +:ref:`(Chaimovich2) `. The flexibility of LAMMPS allows placing any values for the LJ parameters in the input script. However, here are the optimal @@ -131,31 +138,31 @@ following equations: \quad\mathrm{and}\quad \epsilon_I^{CG}=\frac{\left((\sum_{\alpha\in A}\sqrt{\epsilon_\alpha^{FG}\left(\sigma_\alpha^{FG}\right)^6}\right)^4}{\left((\sum_{\alpha\in A}\sqrt{\epsilon_\alpha^{FG}\left(\sigma_\alpha^{FG}\right)^{12}}\right)^2} -where :math:`I` is an atom type of a hybrid site of a particular group -:math:`A`, and corresponding with this group, the summation proceeds over -all of its atoms :math:`\alpha`. This equation is the monopole term in the -underlying Taylor series, and it is indeed relevant only if -geometric mixing is applicable for the FG model; if this is not the case, -Ref. :ref:`(Chaimovich2) ` discusses alternative options, -and in such situations the pair_coeff command should be explicitly used -for all combinations of atom types :math:`I\;!=J`. +where :math:`I` is an atom type of a hybrid site of a particular cluster +:math:`A`, and corresponding with this cluster, the summation proceeds over +all of its sites :math:`\alpha`. These equations are derived from the +monopole term in the underlying Taylor series, and they are indeed relevant +only if geometric mixing is applicable for the FG model; if this is not the +case, Ref. :ref:`(Chaimovich2) ` discusses the alternative +formula, and in such a situation, the pair_coeff command should be explicitly +used for all combinations of atom types :math:`I\;!=J`. The switching distance is another crucial parameter in RelRes: decreasing it improves the computational efficiency, yet if it is too small, the molecular simulations may not capture the system behavior correctly. As a rule of thumb, the switching distance should be -approximately :math:`\,\sim\! 1.5\sigma` :ref:`(Chaimovich1) -`; recommendations can be found in Ref. :ref:`(Chaimovich2) -`. Regarding the smoothing zone itself, :math:`\,\sim\! -0.1\sigma` is recommended; if desired, switching can be eliminated by setting -the inner switching cutoff, :math:`r_{si}`, equal to the outer -switching cutoff, :math:`r_{so}` (the same is true for the other cutoffs +approximately :math:`\,\sim\! 1.5\sigma` :ref:`(Chaimovich1) `; +recommendations can be found in Ref. :ref:`(Chaimovich2) `. +Regarding the smoothing zone itself, :math:`\,\sim\!0.1\sigma` is +recommended; if desired, smoothing can be eliminated by setting +the inner switching distance, :math:`r_{si}`, equal to the outer +switching distance, :math:`r_{so}` (the same is true for the cutoffs :math:`r_{ci}` and :math:`r_{co}`). ---------- As an example, imagine that in your system, a molecule is comprised just -of one group such that one atom type (#1) is associated with +of one cluster such that one atom type (#1) is associated with its hybrid site, and another atom type (#2) is associated with its ordinary sites (in total, there are 2 atom types). If geometric mixing is applicable, the following commands should be used: @@ -167,10 +174,10 @@ the following commands should be used: pair_coeff 2 2 epsilon_FG2 sigma_FG2 0.0 0.0 pair_modify shift yes -In a more complex situation, there may be two distinct groups in a system -(these two groups may be on same molecule or on different molecules), +In a more complex situation, there may be two distinct clusters in a system +(these two clusters may be on same molecule or on different molecules), each with its own switching distance. If there are still two atom types -in each group as in the earlier example, the commands should be: +in each cluster as in the earlier example, the commands should be: .. code-block:: LAMMPS @@ -181,12 +188,12 @@ in each group as in the earlier example, the commands should be: pair_coeff 4 4 epsilon_FG4 sigma_FG4 0.0 0.0 pair_modify shift yes -In this example, the switching distance for the first group (atom types 1 +In this example, the switching distance for the first cluster (atom types 1 and 2) is defined explicitly in the pair_coeff command which overrides the -global values, while the second group (atom types 3 and 4) uses the global +global values, while the second cluster (atom types 3 and 4) uses the global definition from the pair_style command. The emphasis here is that the atom -types that belong to a specific group should have the same switching/cutting -distances. +types that belong to a specific cluster should have the same switching/cutoff +arguments. In the case that geometric mixing is not applicable, for simulating the system from the previous example, we recommend using the following commands: @@ -208,7 +215,7 @@ system from the previous example, we recommend using the following commands: Notice that the CG parameters are mixed only for interactions between atom types associated with hybrid sites, and that the switching distances are -mixed on the group basis. +mixed on the cluster basis. More examples can be found in the *examples/relres* folder. @@ -232,7 +239,7 @@ and it is recommended to use with this *lj/relres* style. See the This pair style supports the :doc:`pair_modify ` shift option for the energy of the pair interaction. It is recommended to set -this option to *yes*\ . Otherwise, the shifting constant :math:`\Gamma_{c}` +this option to *yes*\ . Otherwise, the offset :math:`\Gamma_{c}` is set to zero. Constants :math:`\Gamma_{si}` and :math:`\Gamma_{so}` are not impacted by this option. @@ -272,11 +279,11 @@ none .. _Chaimovich1: -**(Chaimovich1)** A.Chaimovich, C. Peter and K. Kremer, J. Chem. Phys. 143, +**(Chaimovich1)** A. Chaimovich, C. Peter and K. Kremer, J. Chem. Phys. 143, 243107 (2015). .. _Chaimovich2: -**(Chaimovich2)** M.Chaimovich and A. Chaimovich, J. Chem. Theory Comput. 17, +**(Chaimovich2)** M. Chaimovich and A. Chaimovich, J. Chem. Theory Comput. 17, 1045-1059 (2021). From d17daf150bd576e957aab39a6f965cfa80c00d1e Mon Sep 17 00:00:00 2001 From: Mark Chaimovich Date: Tue, 2 Mar 2021 20:55:37 -0500 Subject: [PATCH 056/249] Update to use cutoff term --- doc/src/pair_lj_relres.rst | 35 ++++++++++++++++++----------------- 1 file changed, 18 insertions(+), 17 deletions(-) diff --git a/doc/src/pair_lj_relres.rst b/doc/src/pair_lj_relres.rst index 703586e1e0..a19a3912ac 100644 --- a/doc/src/pair_lj_relres.rst +++ b/doc/src/pair_lj_relres.rst @@ -13,8 +13,8 @@ Syntax pair_style lj/relres Rsi Rso Rci Rco -* Rsi = inner switching distance between the fine-grained and coarse-grained potentials (distance units) -* Rso = outer switching distance between the fine-grained and coarse-grained potentials (distance units) +* Rsi = inner switching cutoff between the fine-grained and coarse-grained potentials (distance units) +* Rso = outer switching cutoff between the fine-grained and coarse-grained potentials (distance units) * Rci = inner cutoff beyond which the force smoothing for all interactions is applied (distance units) * Rco = outer cutoff for all interactions (distance units) @@ -48,14 +48,14 @@ a reference system :ref:`(Chaimovich2) `. 0, & \quad\mathrm{if}\quad r\geq r_{co}.\end{array}\right. The FG parameters of the LJ potential (:math:`\epsilon^{FG}` and -:math:`\sigma^{FG}`) are applied up to the inner switching distance, +:math:`\sigma^{FG}`) are applied up to the inner switching cutoff, :math:`r_{si}`, while the CG parameters of the LJ potential (:math:`\epsilon^{CG}` and :math:`\sigma^{CG}`) are applied beyond the -outer switching distance, :math:`r_{so}`. Between :math:`r_{si}` and +outer switching cutoff, :math:`r_{so}`. Between :math:`r_{si}` and :math:`r_{so}` a polynomial smoothing function is applied so that the force and its derivative are continuous between the FG and CG potentials. An analogous smoothing function is applied between the -inner and outer cutoff distances (:math:`r_{ci}` and :math:`r_{co}`). +inner and outer cutoffs (:math:`r_{ci}` and :math:`r_{co}`). The offsets :math:`\Gamma_{si}`, :math:`\Gamma_{so}` and :math:`\Gamma_{c}` ensure the continuity of the energy over the entire domain. The corresponding polynomial coefficients :math:`\gamma_{sm}` @@ -147,16 +147,17 @@ case, Ref. :ref:`(Chaimovich2) ` discusses the alternative formula, and in such a situation, the pair_coeff command should be explicitly used for all combinations of atom types :math:`I\;!=J`. -The switching distance is another crucial parameter in RelRes: -decreasing it improves the computational efficiency, yet if it is too -small, the molecular simulations may not capture the system behavior -correctly. As a rule of thumb, the switching distance should be -approximately :math:`\,\sim\! 1.5\sigma` :ref:`(Chaimovich1) `; -recommendations can be found in Ref. :ref:`(Chaimovich2) `. -Regarding the smoothing zone itself, :math:`\,\sim\!0.1\sigma` is +The switching distance (the midpoint between inner and outer switching +cutoffs) is another crucial factor in RelRes: decreasing it improves the +computational efficiency, yet if it is too small, the molecular simulations +may not capture the system behavior correctly. As a rule of thumb, +the switching distance should be approximately :math:`\,\sim\! 1.5\sigma` +:ref:`(Chaimovich1) `; recommendations can be found in +Ref. :ref:`(Chaimovich2) `. +Regarding the switching smoothing zone, :math:`\,\sim\!0.1\sigma` is recommended; if desired, smoothing can be eliminated by setting -the inner switching distance, :math:`r_{si}`, equal to the outer -switching distance, :math:`r_{so}` (the same is true for the cutoffs +the inner switching cutoff, :math:`r_{si}`, equal to the outer +switching cutoff, :math:`r_{so}` (the same is true for the other cutoffs :math:`r_{ci}` and :math:`r_{co}`). ---------- @@ -176,7 +177,7 @@ the following commands should be used: In a more complex situation, there may be two distinct clusters in a system (these two clusters may be on same molecule or on different molecules), -each with its own switching distance. If there are still two atom types +each with its own switching cutoffs. If there are still two atom types in each cluster as in the earlier example, the commands should be: .. code-block:: LAMMPS @@ -188,7 +189,7 @@ in each cluster as in the earlier example, the commands should be: pair_coeff 4 4 epsilon_FG4 sigma_FG4 0.0 0.0 pair_modify shift yes -In this example, the switching distance for the first cluster (atom types 1 +In this example, the switching cutoffs for the first cluster (atom types 1 and 2) is defined explicitly in the pair_coeff command which overrides the global values, while the second cluster (atom types 3 and 4) uses the global definition from the pair_style command. The emphasis here is that the atom @@ -214,7 +215,7 @@ system from the previous example, we recommend using the following commands: pair_modify shift yes Notice that the CG parameters are mixed only for interactions between atom -types associated with hybrid sites, and that the switching distances are +types associated with hybrid sites, and that the cutoffs are mixed on the cluster basis. More examples can be found in the *examples/relres* folder. From 7ddb0c701467eaae84b772dc2a094f5dd87b2794 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 2 Mar 2021 22:26:23 -0500 Subject: [PATCH 057/249] clarify some more error messages --- src/molecule.cpp | 30 ++++++++++++++---------------- 1 file changed, 14 insertions(+), 16 deletions(-) diff --git a/src/molecule.cpp b/src/molecule.cpp index 8c49c47655..1b0601c839 100644 --- a/src/molecule.cpp +++ b/src/molecule.cpp @@ -57,7 +57,7 @@ Molecule::Molecule(LAMMPS *lmp, int narg, char **arg, int &index) : id = utils::strdup(arg[0]); if (!utils::is_id(id)) - error->all(FLERR,"Molecule template ID must be " + error->all(FLERR,"Molecule template ID must have only " "alphanumeric or underscore characters"); // parse args until reach unknown arg (next file) @@ -499,7 +499,7 @@ void Molecule::read(int flag) // error checks if (natoms < 1) - error->all(FLERR,"No or invalid atom count in molecule file"); + error->all(FLERR,"No atoms or invalid atom count in molecule file"); if (nbonds < 0) error->all(FLERR,"Invalid bond count in molecule file"); if (nangles < 0) error->all(FLERR,"Invalid angle count in molecule file"); if (ndihedrals < 0) @@ -533,7 +533,7 @@ void Molecule::read(int flag) else skip_lines(natoms,line,keyword); } else if (keyword == "Fragments") { if (nfragments == 0) - error->all(FLERR,"Molecule file has fragments but no nfragments setting"); + error->all(FLERR,"Found Fragments section but no nfragments setting in header"); fragmentflag = 1; if (flag) fragments(line); else skip_lines(nfragments,line,keyword); @@ -552,22 +552,22 @@ void Molecule::read(int flag) } else if (keyword == "Bonds") { if (nbonds == 0) - error->all(FLERR,"Molecule file has bonds but no nbonds setting"); + error->all(FLERR,"Found Bonds section but no nbonds setting in header"); bondflag = tag_require = 1; bonds(flag,line); } else if (keyword == "Angles") { if (nangles == 0) - error->all(FLERR,"Molecule file has angles but no nangles setting"); + error->all(FLERR,"Found Angles section but no nangles setting in header"); angleflag = tag_require = 1; angles(flag,line); } else if (keyword == "Dihedrals") { - if (ndihedrals == 0) error->all(FLERR,"Molecule file has dihedrals " - "but no ndihedrals setting"); + if (ndihedrals == 0) error->all(FLERR,"Found Dihedrals section" + "but no ndihedrals setting in header"); dihedralflag = tag_require = 1; dihedrals(flag,line); } else if (keyword == "Impropers") { - if (nimpropers == 0) error->all(FLERR,"Molecule file has impropers " - "but no nimpropers setting"); + if (nimpropers == 0) error->all(FLERR,"Found Impropers section" + "but no nimpropers setting in header"); improperflag = tag_require = 1; impropers(flag,line); @@ -587,27 +587,25 @@ void Molecule::read(int flag) shakeatomflag = tag_require = 1; if (shaketypeflag) shakeflag = 1; if (!shakeflagflag) - error->all(FLERR,"Molecule file shake flags not before shake atoms"); + error->all(FLERR,"Shake Flags section must come before Shake Atoms section"); if (flag) shakeatom_read(line); else skip_lines(natoms,line,keyword); } else if (keyword == "Shake Bond Types") { shaketypeflag = 1; if (shakeatomflag) shakeflag = 1; if (!shakeflagflag) - error->all(FLERR,"Molecule file shake flags not before shake bonds"); + error->all(FLERR,"Shake Flags section must come before Shake Bonds section"); if (flag) shaketype_read(line); else skip_lines(natoms,line,keyword); } else if (keyword == "Body Integers") { if (bodyflag == 0 || nibody == 0) - error->all(FLERR,"Molecule file has body params " - "but no setting for them"); + error->all(FLERR,"Found Body Integers section but no setting in header"); ibodyflag = 1; body(flag,0,line); } else if (keyword == "Body Doubles") { if (bodyflag == 0 || ndbody == 0) - error->all(FLERR,"Molecule file has body params " - "but no setting for them"); + error->all(FLERR,"Found Body Doubles section but no setting in header"); dbodyflag = 1; body(flag,1,line); } else { @@ -693,7 +691,7 @@ void Molecule::coords(char *line) int iatom = values.next_int() - 1; if (iatom < 0 || iatom >= natoms) - error->one(FLERR,"Invalid Coords section in molecule file"); + error->one(FLERR,"Invalid atom index in Coords section of molecule file"); count[iatom]++; x[iatom][0] = values.next_double(); x[iatom][1] = values.next_double(); From 6ab8de58bc15f2e85fe926e4bc68ce93be18dd6b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 2 Mar 2021 22:26:40 -0500 Subject: [PATCH 058/249] add a few more tests --- unittest/formats/test_molecule_file.cpp | 90 +++++++++++++++++++++++-- 1 file changed, 86 insertions(+), 4 deletions(-) diff --git a/unittest/formats/test_molecule_file.cpp b/unittest/formats/test_molecule_file.cpp index ec2fc65d26..7221b88444 100644 --- a/unittest/formats/test_molecule_file.cpp +++ b/unittest/formats/test_molecule_file.cpp @@ -106,6 +106,7 @@ protected: int argc = sizeof(args) / sizeof(char *); if (!verbose) ::testing::internal::CaptureStdout(); lmp = new LAMMPS(argc, argv, MPI_COMM_WORLD); + create_molecule_files(); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_NE(lmp, nullptr); } @@ -115,6 +116,8 @@ protected: if (!verbose) ::testing::internal::CaptureStdout(); delete lmp; if (!verbose) ::testing::internal::GetCapturedStdout(); + remove("h2o.mol"); + remove("co2.mol"); } void run_mol_cmd(const std::string &name, const std::string &args, const std::string &content) @@ -135,14 +138,63 @@ TEST_F(MoleculeFileTest, nofile) lmp->input->one("molecule 1 nofile.mol");); } +TEST_F(MoleculeFileTest, badid) +{ + TEST_FAILURE(".*Molecule template ID must have only " + "alphanumeric or underscore characters.*", + lmp->input->one("molecule @mol nofile.mol");); +} + +TEST_F(MoleculeFileTest, badargs) +{ + TEST_FAILURE(".*Illegal molecule command.*", + run_mol_cmd(test_name,"offset 1 2 3 4", + "Comment\n1 atoms\n\n Coords\n\n 1 0.0 0.0 0.0\n");); + TEST_FAILURE(".*Illegal molecule command.*", + run_mol_cmd(test_name,"toff", + "Comment\n1 atoms\n\n Coords\n\n 1 0.0 0.0 0.0\n");); + TEST_FAILURE(".*Illegal molecule command.*", + run_mol_cmd(test_name,"boff", + "Comment\n1 atoms\n\n Coords\n\n 1 0.0 0.0 0.0\n");); + TEST_FAILURE(".*Illegal molecule command.*", + run_mol_cmd(test_name,"aoff", + "Comment\n1 atoms\n\n Coords\n\n 1 0.0 0.0 0.0\n");); + TEST_FAILURE(".*Illegal molecule command.*", + run_mol_cmd(test_name,"doff", + "Comment\n1 atoms\n\n Coords\n\n 1 0.0 0.0 0.0\n");); + TEST_FAILURE(".*Illegal molecule command.*", + run_mol_cmd(test_name,"ioff", + "Comment\n1 atoms\n\n Coords\n\n 1 0.0 0.0 0.0\n");); + TEST_FAILURE(".*Illegal molecule command.*", + run_mol_cmd(test_name,"scale", + "Comment\n1 atoms\n\n Coords\n\n 1 0.0 0.0 0.0\n");); + remove("badargs.mol"); +} + TEST_F(MoleculeFileTest, noatom) { - TEST_FAILURE(".*ERROR: No or invalid atom count in molecule file.*", + TEST_FAILURE(".*ERROR: No atoms or invalid atom count in molecule file.*", run_mol_cmd(test_name,"","Comment\n0 atoms\n1 bonds\n\n" " Coords\n\nBonds\n\n 1 1 2\n");); remove("noatom.mol"); } +TEST_F(MoleculeFileTest, empty) +{ + TEST_FAILURE(".*ERROR: Unexpected end of molecule file.*", + run_mol_cmd(test_name,"","Comment\n\n");); + remove("empty.mol"); +} + +TEST_F(MoleculeFileTest, nospecial) +{ + TEST_FAILURE(".*ERROR: Cannot auto-generate special bonds before simulation box is defined.*", + run_mol_cmd(test_name,"","Comment\n3 atoms\n\n2 bonds\n\n" + " Coords\n\n 1 1.0 1.0 1.0\n 2 1.0 1.0 0.0\n 3 1.0 0.0 1.0\n" + " Bonds\n\n 1 1 1 2\n 2 1 1 3\n");); + remove("nospecial.mol"); +} + TEST_F(MoleculeFileTest, minimal) { ::testing::internal::CaptureStdout(); @@ -167,7 +219,6 @@ TEST_F(MoleculeFileTest, twomols) TEST_F(MoleculeFileTest, twofiles) { ::testing::internal::CaptureStdout(); - create_molecule_files(); lmp->input->one("molecule twomols h2o.mol co2.mol offset 2 1 1 0 0"); auto output = ::testing::internal::GetCapturedStdout(); if (verbose) std::cout << output; @@ -177,8 +228,39 @@ TEST_F(MoleculeFileTest, twofiles) ".*Read molecule template twomols:.*1 molecules.*3 atoms " "with max type 4.*2 bonds with max type 2.*" "1 angles with max type 2.*0 dihedrals.*")); - remove("h2o.mol"); - remove("co2.mol"); +} + +TEST_F(MoleculeFileTest, bonds) +{ + ::testing::internal::CaptureStdout(); + lmp->input->one("atom_style bond"); + lmp->input->one("region box block 0 1 0 1 0 1"); + lmp->input->one("create_box 2 box bond/types 2 extra/special/per/atom 2"); + run_mol_cmd(test_name,"","Comment\n" + "4 atoms\n" + "2 bonds\n\n" + " Coords\n\n" + " 1 1.0 1.0 1.0\n" + " 2 1.0 1.0 0.0\n" + " 3 1.0 0.0 1.0\n" + " 4 1.0 0.0 0.0\n" + " Types\n\n" + " 1 1\n" + " 2 1\n" + " 3 2\n" + " 4 2\n\n" + " Masses\n\n" + " 1 1.0\n" + " 2 2.0\n" + " 3 3.0\n" + " 4 4.0\n\n" + " Bonds\n\n" + " 1 1 1 2\n" + " 2 2 1 3\n\n"); + auto output = ::testing::internal::GetCapturedStdout(); + if (verbose) std::cout << output; + ASSERT_THAT(output,MatchesRegex(".*Read molecule template.*1 molecules.*4 atoms.*type.*2.*" + "2 bonds.*type.*2.*0 angles.*")); } int main(int argc, char **argv) From c44dbc567d8656762ff70e7977ea48e88b94f66c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 2 Mar 2021 22:41:09 -0500 Subject: [PATCH 059/249] tweak test for creating atoms and bond from a molecule file --- unittest/formats/test_molecule_file.cpp | 14 ++++++++------ 1 file changed, 8 insertions(+), 6 deletions(-) diff --git a/unittest/formats/test_molecule_file.cpp b/unittest/formats/test_molecule_file.cpp index 7221b88444..7b3b05f83a 100644 --- a/unittest/formats/test_molecule_file.cpp +++ b/unittest/formats/test_molecule_file.cpp @@ -235,7 +235,8 @@ TEST_F(MoleculeFileTest, bonds) ::testing::internal::CaptureStdout(); lmp->input->one("atom_style bond"); lmp->input->one("region box block 0 1 0 1 0 1"); - lmp->input->one("create_box 2 box bond/types 2 extra/special/per/atom 2"); + lmp->input->one("create_box 2 box bond/types 2 extra/bond/per/atom 2 " + "extra/special/per/atom 4"); run_mol_cmd(test_name,"","Comment\n" "4 atoms\n" "2 bonds\n\n" @@ -249,11 +250,6 @@ TEST_F(MoleculeFileTest, bonds) " 2 1\n" " 3 2\n" " 4 2\n\n" - " Masses\n\n" - " 1 1.0\n" - " 2 2.0\n" - " 3 3.0\n" - " 4 4.0\n\n" " Bonds\n\n" " 1 1 1 2\n" " 2 2 1 3\n\n"); @@ -261,6 +257,12 @@ TEST_F(MoleculeFileTest, bonds) if (verbose) std::cout << output; ASSERT_THAT(output,MatchesRegex(".*Read molecule template.*1 molecules.*4 atoms.*type.*2.*" "2 bonds.*type.*2.*0 angles.*")); + + ::testing::internal::CaptureStdout(); + lmp->input->one("create_atoms 0 single 0.0 0.0 0.0 mol bonds 67235"); + output = ::testing::internal::GetCapturedStdout(); + if (verbose) std::cout << output; + ASSERT_THAT(output,MatchesRegex(".*Created 4 atoms.*")); } int main(int argc, char **argv) From 7b4034d07a9a3346cc38bba1dfe21be315220b0f Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 2 Mar 2021 23:05:27 -0500 Subject: [PATCH 060/249] reformat. compute/check some molecule properties --- unittest/formats/test_molecule_file.cpp | 107 ++++++++++++++---------- 1 file changed, 64 insertions(+), 43 deletions(-) diff --git a/unittest/formats/test_molecule_file.cpp b/unittest/formats/test_molecule_file.cpp index 7b3b05f83a..3bfc0dc4fa 100644 --- a/unittest/formats/test_molecule_file.cpp +++ b/unittest/formats/test_molecule_file.cpp @@ -11,6 +11,7 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ +#include "atom.h" #include "info.h" #include "input.h" #include "lammps.h" @@ -123,13 +124,13 @@ protected: void run_mol_cmd(const std::string &name, const std::string &args, const std::string &content) { std::string file = name + ".mol"; - FILE *fp = fopen(file.c_str(), "w"); - fputs(content.c_str(),fp); + FILE *fp = fopen(file.c_str(), "w"); + fputs(content.c_str(), fp); fclose(fp); - lmp->input->one(fmt::format("molecule {} {} {}",name,file,args)); + lmp->input->one(fmt::format("molecule {} {} {}", name, file, args)); remove(file.c_str()); - } + } }; TEST_F(MoleculeFileTest, nofile) @@ -148,48 +149,50 @@ TEST_F(MoleculeFileTest, badid) TEST_F(MoleculeFileTest, badargs) { TEST_FAILURE(".*Illegal molecule command.*", - run_mol_cmd(test_name,"offset 1 2 3 4", - "Comment\n1 atoms\n\n Coords\n\n 1 0.0 0.0 0.0\n");); - TEST_FAILURE(".*Illegal molecule command.*", - run_mol_cmd(test_name,"toff", - "Comment\n1 atoms\n\n Coords\n\n 1 0.0 0.0 0.0\n");); - TEST_FAILURE(".*Illegal molecule command.*", - run_mol_cmd(test_name,"boff", - "Comment\n1 atoms\n\n Coords\n\n 1 0.0 0.0 0.0\n");); - TEST_FAILURE(".*Illegal molecule command.*", - run_mol_cmd(test_name,"aoff", - "Comment\n1 atoms\n\n Coords\n\n 1 0.0 0.0 0.0\n");); - TEST_FAILURE(".*Illegal molecule command.*", - run_mol_cmd(test_name,"doff", - "Comment\n1 atoms\n\n Coords\n\n 1 0.0 0.0 0.0\n");); - TEST_FAILURE(".*Illegal molecule command.*", - run_mol_cmd(test_name,"ioff", - "Comment\n1 atoms\n\n Coords\n\n 1 0.0 0.0 0.0\n");); - TEST_FAILURE(".*Illegal molecule command.*", - run_mol_cmd(test_name,"scale", + run_mol_cmd(test_name, "offset 1 2 3 4", "Comment\n1 atoms\n\n Coords\n\n 1 0.0 0.0 0.0\n");); + TEST_FAILURE( + ".*Illegal molecule command.*", + run_mol_cmd(test_name, "toff", "Comment\n1 atoms\n\n Coords\n\n 1 0.0 0.0 0.0\n");); + TEST_FAILURE( + ".*Illegal molecule command.*", + run_mol_cmd(test_name, "boff", "Comment\n1 atoms\n\n Coords\n\n 1 0.0 0.0 0.0\n");); + TEST_FAILURE( + ".*Illegal molecule command.*", + run_mol_cmd(test_name, "aoff", "Comment\n1 atoms\n\n Coords\n\n 1 0.0 0.0 0.0\n");); + TEST_FAILURE( + ".*Illegal molecule command.*", + run_mol_cmd(test_name, "doff", "Comment\n1 atoms\n\n Coords\n\n 1 0.0 0.0 0.0\n");); + TEST_FAILURE( + ".*Illegal molecule command.*", + run_mol_cmd(test_name, "ioff", "Comment\n1 atoms\n\n Coords\n\n 1 0.0 0.0 0.0\n");); + TEST_FAILURE( + ".*Illegal molecule command.*", + run_mol_cmd(test_name, "scale", "Comment\n1 atoms\n\n Coords\n\n 1 0.0 0.0 0.0\n");); remove("badargs.mol"); } TEST_F(MoleculeFileTest, noatom) { TEST_FAILURE(".*ERROR: No atoms or invalid atom count in molecule file.*", - run_mol_cmd(test_name,"","Comment\n0 atoms\n1 bonds\n\n" - " Coords\n\nBonds\n\n 1 1 2\n");); + run_mol_cmd(test_name, "", + "Comment\n0 atoms\n1 bonds\n\n" + " Coords\n\nBonds\n\n 1 1 2\n");); remove("noatom.mol"); } TEST_F(MoleculeFileTest, empty) { TEST_FAILURE(".*ERROR: Unexpected end of molecule file.*", - run_mol_cmd(test_name,"","Comment\n\n");); + run_mol_cmd(test_name, "", "Comment\n\n");); remove("empty.mol"); } TEST_F(MoleculeFileTest, nospecial) { TEST_FAILURE(".*ERROR: Cannot auto-generate special bonds before simulation box is defined.*", - run_mol_cmd(test_name,"","Comment\n3 atoms\n\n2 bonds\n\n" + run_mol_cmd(test_name, "", + "Comment\n3 atoms\n\n2 bonds\n\n" " Coords\n\n 1 1.0 1.0 1.0\n 2 1.0 1.0 0.0\n 3 1.0 0.0 1.0\n" " Bonds\n\n 1 1 1 2\n 2 1 1 3\n");); remove("nospecial.mol"); @@ -198,22 +201,23 @@ TEST_F(MoleculeFileTest, nospecial) TEST_F(MoleculeFileTest, minimal) { ::testing::internal::CaptureStdout(); - run_mol_cmd(test_name,"","Comment\n1 atoms\n\n Coords\n\n 1 0.0 0.0 0.0\n"); + run_mol_cmd(test_name, "", "Comment\n1 atoms\n\n Coords\n\n 1 0.0 0.0 0.0\n"); auto output = ::testing::internal::GetCapturedStdout(); if (verbose) std::cout << output; - ASSERT_THAT(output,MatchesRegex(".*Read molecule template.*1 molecules.*1 atoms.*0 bonds.*")); + ASSERT_THAT(output, MatchesRegex(".*Read molecule template.*1 molecules.*1 atoms.*0 bonds.*")); } TEST_F(MoleculeFileTest, twomols) { ::testing::internal::CaptureStdout(); - run_mol_cmd(test_name,"","Comment\n2 atoms\n\n" + run_mol_cmd(test_name, "", + "Comment\n2 atoms\n\n" " Coords\n\n 1 0.0 0.0 0.0\n 2 0.0 0.0 1.0\n" " Molecules\n\n 1 1\n 2 2\n\n Types\n\n 1 1\n 2 2\n\n"); auto output = ::testing::internal::GetCapturedStdout(); if (verbose) std::cout << output; - ASSERT_THAT(output,MatchesRegex(".*Read molecule template.*2 molecules.*2 atoms " - "with max type 2.*0 bonds.*")); + ASSERT_THAT(output, MatchesRegex(".*Read molecule template.*2 molecules.*2 atoms " + "with max type 2.*0 bonds.*")); } TEST_F(MoleculeFileTest, twofiles) @@ -222,12 +226,12 @@ TEST_F(MoleculeFileTest, twofiles) lmp->input->one("molecule twomols h2o.mol co2.mol offset 2 1 1 0 0"); auto output = ::testing::internal::GetCapturedStdout(); if (verbose) std::cout << output; - ASSERT_THAT(output,MatchesRegex(".*Read molecule template twomols:.*1 molecules.*3 atoms " - "with max type 2.*2 bonds with max type 1.*" - "1 angles with max type 1.*0 dihedrals.*" - ".*Read molecule template twomols:.*1 molecules.*3 atoms " - "with max type 4.*2 bonds with max type 2.*" - "1 angles with max type 2.*0 dihedrals.*")); + ASSERT_THAT(output, MatchesRegex(".*Read molecule template twomols:.*1 molecules.*3 atoms " + "with max type 2.*2 bonds with max type 1.*" + "1 angles with max type 1.*0 dihedrals.*" + ".*Read molecule template twomols:.*1 molecules.*3 atoms " + "with max type 4.*2 bonds with max type 2.*" + "1 angles with max type 2.*0 dihedrals.*")); } TEST_F(MoleculeFileTest, bonds) @@ -237,7 +241,8 @@ TEST_F(MoleculeFileTest, bonds) lmp->input->one("region box block 0 1 0 1 0 1"); lmp->input->one("create_box 2 box bond/types 2 extra/bond/per/atom 2 " "extra/special/per/atom 4"); - run_mol_cmd(test_name,"","Comment\n" + run_mol_cmd(test_name, "", + "Comment\n" "4 atoms\n" "2 bonds\n\n" " Coords\n\n" @@ -255,14 +260,30 @@ TEST_F(MoleculeFileTest, bonds) " 2 2 1 3\n\n"); auto output = ::testing::internal::GetCapturedStdout(); if (verbose) std::cout << output; - ASSERT_THAT(output,MatchesRegex(".*Read molecule template.*1 molecules.*4 atoms.*type.*2.*" - "2 bonds.*type.*2.*0 angles.*")); + ASSERT_THAT(output, MatchesRegex(".*Read molecule template.*1 molecules.*4 atoms.*type.*2.*" + "2 bonds.*type.*2.*0 angles.*")); ::testing::internal::CaptureStdout(); - lmp->input->one("create_atoms 0 single 0.0 0.0 0.0 mol bonds 67235"); + lmp->input->one("mass * 2.0"); + lmp->input->one("create_atoms 0 single 0.5 0.5 0.5 mol bonds 67235"); + output = ::testing::internal::GetCapturedStdout(); + if (verbose) std::cout << output; + ASSERT_THAT(output, MatchesRegex(".*Created 4 atoms.*")); + + ::testing::internal::CaptureStdout(); + Molecule *mol = lmp->atom->molecules[0]; + ASSERT_EQ(mol->natoms, 4); + ASSERT_EQ(lmp->atom->natoms, 4); + mol->compute_mass(); + mol->compute_com(); + ASSERT_DOUBLE_EQ(mol->masstotal, 8.0); + EXPECT_DOUBLE_EQ(mol->com[0], 1.0); + EXPECT_DOUBLE_EQ(mol->com[1], 0.5); + EXPECT_DOUBLE_EQ(mol->com[2], 0.5); + EXPECT_DOUBLE_EQ(mol->maxextent, sqrt(2)); + EXPECT_EQ(mol->comatom, 1); output = ::testing::internal::GetCapturedStdout(); if (verbose) std::cout << output; - ASSERT_THAT(output,MatchesRegex(".*Created 4 atoms.*")); } int main(int argc, char **argv) From 21dd629acfc8398e7aaece063dc38676f3c95d8c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 3 Mar 2021 05:36:42 -0500 Subject: [PATCH 061/249] correct C7 in Ethanol example for USER-FEP. update logs --- .../fep01/data.init_conf_with_heptane | 2 +- .../USER/fep/C7inEthanol/fep01/in.insertion | 4 +- .../USER/fep/C7inEthanol/fep01/log.insertion | 1110 ++++++++++++++++ .../USER/fep/C7inEthanol/fep01/log.lammps | 1125 ----------------- .../fep10/data.init_conf_with_heptane | 2 +- .../USER/fep/C7inEthanol/fep10/in.deletion | 2 +- .../USER/fep/C7inEthanol/fep10/log.deletion | 1110 ++++++++++++++++ .../USER/fep/C7inEthanol/fep10/log.lammps | 1125 ----------------- 8 files changed, 2225 insertions(+), 2255 deletions(-) create mode 100644 examples/USER/fep/C7inEthanol/fep01/log.insertion delete mode 100644 examples/USER/fep/C7inEthanol/fep01/log.lammps create mode 100644 examples/USER/fep/C7inEthanol/fep10/log.deletion delete mode 100644 examples/USER/fep/C7inEthanol/fep10/log.lammps diff --git a/examples/USER/fep/C7inEthanol/fep01/data.init_conf_with_heptane b/examples/USER/fep/C7inEthanol/fep01/data.init_conf_with_heptane index 6483512de1..c225d11cbc 100644 --- a/examples/USER/fep/C7inEthanol/fep01/data.init_conf_with_heptane +++ b/examples/USER/fep/C7inEthanol/fep01/data.init_conf_with_heptane @@ -26,7 +26,7 @@ Masses 7 12.0112 8 1.00797 -Pair Coeffs # lj/class2/coul/long +Pair Coeffs # hybrid 1 lj/class2/coul/long 0.054 4.01 2 lj/class2/coul/long 0.054 4.01 diff --git a/examples/USER/fep/C7inEthanol/fep01/in.insertion b/examples/USER/fep/C7inEthanol/fep01/in.insertion index 243d837515..ff8ab838ed 100644 --- a/examples/USER/fep/C7inEthanol/fep01/in.insertion +++ b/examples/USER/fep/C7inEthanol/fep01/in.insertion @@ -12,7 +12,7 @@ improper_style class2 pair_modify mix sixthpower tail yes special_bonds lj/coul 0 0 1 -read_data data.init_conf_without_heptane +read_data data.init_conf_with_heptane pair_coeff 1 6 lj/class2/coul/long/soft 0.054 4.01 0.0 pair_coeff 2 6 lj/class2/coul/long/soft 0.054 4.01 0.0 @@ -47,7 +47,7 @@ fix ADAPT all adapt/fep 10 & atom charge 8 v_q3 & after yes -thermo_style custom step spcpu temp press vol etotal pe v_lambda v_q1 v_q2 v_q3 +thermo_style custom step temp press vol etotal pe v_lambda v_q1 v_q2 v_q3 thermo_modify line one thermo 100 diff --git a/examples/USER/fep/C7inEthanol/fep01/log.insertion b/examples/USER/fep/C7inEthanol/fep01/log.insertion new file mode 100644 index 0000000000..f01ef7ab99 --- /dev/null +++ b/examples/USER/fep/C7inEthanol/fep01/log.insertion @@ -0,0 +1,1110 @@ +LAMMPS (10 Feb 2021) + using 1 OpenMP thread(s) per MPI task +# LAMMPS atomistic input script + +echo screen +Reading data file ... + orthogonal box = (-0.50514130 -0.80620338 -0.86275307) to (15.783110 15.482048 15.425498) + 2 by 1 by 2 MPI processor grid + reading atoms ... + 383 atoms + reading velocities ... + 383 velocities + scanning bonds ... + 4 = max bonds/atom + scanning angles ... + 6 = max angles/atom + scanning dihedrals ... + 9 = max dihedrals/atom + scanning impropers ... + 4 = max impropers/atom + reading bonds ... + 342 bonds + reading angles ... + 562 angles + reading dihedrals ... + 534 dihedrals + reading impropers ... + 348 impropers +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 1 + special bond factors coul: 0 0 1 + 4 = max # of 1-2 neighbors + 6 = max # of 1-3 neighbors + 10 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.007 seconds +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:339) + G vector (1/distance) = 0.28828666 + grid = 10 10 10 + stencil order = 5 + estimated absolute RMS force accuracy = 0.0027939448 + estimated relative force accuracy = 8.4138816e-06 + using double precision FFTW3 + 3d grid and FFT values/proc = 2448 300 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 11.5 + ghost atom cutoff = 11.5 + binsize = 5.75, bins = 3 3 3 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair lj/class2/coul/long, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (2) pair lj/class2/coul/long/soft, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) neighbor class addition, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 14.61 | 14.61 | 14.61 Mbytes +Step Temp Press Volume TotEng PotEng v_lambda v_q1 v_q2 v_q3 + 0 301.82904 579.96898 4321.3892 -66.809665 -410.49317 0 -0 -0 0 + 100 298.04375 3090.4081 4321.3892 -54.818497 -394.19181 0.001 -0.000159 -0.000106 5.3e-05 + 200 310.33092 -309.90863 4321.3892 -21.078191 -374.44253 0.002 -0.000318 -0.000212 0.000106 + 300 315.61088 1525.1481 4321.3892 -18.374238 -377.75071 0.003 -0.000477 -0.000318 0.000159 + 400 312.54182 -2664.5216 4321.3892 -32.881889 -388.76371 0.004 -0.000636 -0.000424 0.000212 + 500 286.50403 -1376.585 4321.3892 -50.134034 -376.36742 0.005 -0.000795 -0.00053 0.000265 + 600 300.60023 284.99213 4321.3892 -47.171677 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-6365.6596 4321.3892 -73.98888 -408.09597 0.925 -0.147075 -0.09805 0.049025 + 92600 283.00402 -1417.9605 4321.3892 -82.440637 -404.68866 0.926 -0.147234 -0.098156 0.049078 + 92700 299.94032 319.79233 4321.3892 -70.851835 -412.38471 0.927 -0.147393 -0.098262 0.049131 + 92800 310.18385 6179.0101 4321.3892 -39.419408 -392.61628 0.928 -0.147552 -0.098368 0.049184 + 92900 326.65437 5028.8243 4321.3892 -32.995722 -404.94707 0.929 -0.147711 -0.098474 0.049237 + 93000 293.93044 -1552.1964 4321.3892 -47.049049 -381.73866 0.93 -0.14787 -0.09858 0.04929 + 93100 300.73599 1066.1966 4321.3892 -82.454241 -424.89312 0.931 -0.148029 -0.098686 0.049343 + 93200 286.98154 -894.71649 4321.3892 -82.69209 -409.4692 0.932 -0.148188 -0.098792 0.049396 + 93300 293.0037 3260.1196 4321.3892 -63.109145 -396.74351 0.933 -0.148347 -0.098898 0.049449 + 93400 294.84285 -1430.9369 4321.3892 -55.808762 -391.5373 0.934 -0.148506 -0.099004 0.049502 + 93500 300.96929 -660.02356 4321.3892 -52.581842 -395.28637 0.935 -0.148665 -0.09911 0.049555 + 93600 290.30058 4298.1513 4321.3892 -78.757465 -409.31386 0.936 -0.148824 -0.099216 0.049608 + 93700 268.30369 -1663.4802 4321.3892 -95.067236 -400.57645 0.937 -0.148983 -0.099322 0.049661 + 93800 303.87974 -1514.6099 4321.3892 -71.581377 -417.59995 0.938 -0.149142 -0.099428 0.049714 + 93900 294.50563 4379.58 4321.3892 -58.817316 -394.16188 0.939 -0.149301 -0.099534 0.049767 + 94000 305.45942 4481.3861 4321.3892 -54.704004 -402.52131 0.94 -0.14946 -0.09964 0.04982 + 94100 305.66104 -530.53129 4321.3892 -48.141615 -396.18851 0.941 -0.149619 -0.099746 0.049873 + 94200 311.58386 1478.8392 4321.3892 -50.548765 -405.33978 0.942 -0.149778 -0.099852 0.049926 + 94300 296.13855 -829.19923 4321.3892 -79.816161 -417.02008 0.943 -0.149937 -0.099958 0.049979 + 94400 278.29388 -1387.9016 4321.3892 -93.813448 -410.69819 0.944 -0.150096 -0.100064 0.050032 + 94500 306.41299 1901.8835 4321.3892 -82.203191 -431.10629 0.945 -0.150255 -0.10017 0.050085 + 94600 293.1661 -4362.3867 4321.3892 -41.991987 -375.81127 0.946 -0.150414 -0.100276 0.050138 + 94700 314.97407 4143.7956 4321.3892 -42.025379 -400.67673 0.947 -0.150573 -0.100382 0.050191 + 94800 299.17732 -1770.1303 4321.3892 -61.840316 -402.50438 0.948 -0.150732 -0.100488 0.050244 + 94900 290.18993 -805.39885 4321.3892 -71.530543 -401.96095 0.949 -0.150891 -0.100594 0.050297 + 95000 304.11639 -1533.6681 4321.3892 -58.403694 -404.69173 0.95 -0.15105 -0.1007 0.05035 + 95100 284.36985 391.42797 4321.3892 -54.614473 -378.41773 0.951 -0.151209 -0.100806 0.050403 + 95200 298.96906 1088.444 4321.3892 -48.207585 -388.63451 0.952 -0.151368 -0.100912 0.050456 + 95300 287.87078 -4556.2033 4321.3892 -50.4129 -378.20256 0.953 -0.151527 -0.101018 0.050509 + 95400 295.1622 1166.0821 4321.3892 -58.28941 -394.38158 0.954 -0.151686 -0.101124 0.050562 + 95500 285.54861 809.60047 4321.3892 -92.644489 -417.78997 0.955 -0.151845 -0.10123 0.050615 + 95600 277.52622 3072.7499 4321.3892 -113.55607 -429.5667 0.956 -0.152004 -0.101336 0.050668 + 95700 273.675 321.73646 4321.3892 -98.64193 -410.26729 0.957 -0.152163 -0.101442 0.050721 + 95800 282.89991 634.04276 4321.3892 -75.98625 -398.11573 0.958 -0.152322 -0.101548 0.050774 + 95900 304.34878 -6044.3042 4321.3892 -56.152731 -402.70539 0.959 -0.152481 -0.101654 0.050827 + 96000 301.99915 4149.7159 4321.3892 -53.63834 -397.51554 0.96 -0.15264 -0.10176 0.05088 + 96100 294.08647 -1112.8062 4321.3892 -60.279324 -395.1466 0.961 -0.152799 -0.101866 0.050933 + 96200 293.95832 150.93295 4321.3892 -62.637422 -397.35878 0.962 -0.152958 -0.101972 0.050986 + 96300 315.73881 -520.37135 4321.3892 -55.043325 -414.56546 0.963 -0.153117 -0.102078 0.051039 + 96400 306.76278 -444.96927 4321.3892 -42.797003 -392.09841 0.964 -0.153276 -0.102184 0.051092 + 96500 294.56358 978.82456 4321.3892 -39.884041 -375.29458 0.965 -0.153435 -0.10229 0.051145 + 96600 303.75568 -2308.6686 4321.3892 -41.843024 -387.72033 0.966 -0.153594 -0.102396 0.051198 + 96700 294.00353 1255.2874 4321.3892 -60.102803 -394.87563 0.967 -0.153753 -0.102502 0.051251 + 96800 306.66392 -961.55606 4321.3892 -78.526098 -427.71493 0.968 -0.153912 -0.102608 0.051304 + 96900 297.69299 2357.4422 4321.3892 -75.135153 -414.10906 0.969 -0.154071 -0.102714 0.051357 + 97000 291.44608 1512.7812 4321.3892 -32.966457 -364.82721 0.97 -0.15423 -0.10282 0.05141 + 97100 307.57149 -2313.8028 4321.3892 -21.981697 -372.20395 0.971 -0.154389 -0.102926 0.051463 + 97200 289.17234 3475.2523 4321.3892 -36.322424 -365.59413 0.972 -0.154548 -0.103032 0.051516 + 97300 296.97277 -870.4964 4321.3892 -56.757719 -394.91154 0.973 -0.154707 -0.103138 0.051569 + 97400 288.27513 2479.1772 4321.3892 -69.154326 -397.40441 0.974 -0.154866 -0.103244 0.051622 + 97500 278.9983 -373.53372 4321.3892 -82.735774 -400.42261 0.975 -0.155025 -0.10335 0.051675 + 97600 296.71083 2174.0801 4321.3892 -68.636625 -406.49218 0.976 -0.155184 -0.103456 0.051728 + 97700 312.30281 2818.4763 4321.3892 -36.640588 -392.25025 0.977 -0.155343 -0.103562 0.051781 + 97800 307.1765 1352.1222 4321.3892 -30.079274 -379.85177 0.978 -0.155502 -0.103668 0.051834 + 97900 304.47574 -1512.4741 4321.3892 -44.827908 -391.52513 0.979 -0.155661 -0.103774 0.051887 + 98000 279.18112 -2269.0372 4321.3892 -71.315491 -389.2105 0.98 -0.15582 -0.10388 0.05194 + 98100 288.89516 4930.1679 4321.3892 -71.506083 -400.46218 0.981 -0.155979 -0.103986 0.051993 + 98200 290.75754 -1873.6777 4321.3892 -26.087238 -357.16397 0.982 -0.156138 -0.104092 0.052046 + 98300 307.75259 2802.3315 4321.3892 -15.589508 -366.01798 0.983 -0.156297 -0.104198 0.052099 + 98400 322.67127 -2731.3691 4321.3892 -35.996568 -403.41248 0.984 -0.156456 -0.104304 0.052152 + 98500 286.52636 -1028.9427 4321.3892 -59.616517 -385.87533 0.985 -0.156615 -0.10441 0.052205 + 98600 286.35409 176.54022 4321.3892 -64.739724 -390.80238 0.986 -0.156774 -0.104516 0.052258 + 98700 312.4911 2261.1309 4321.3892 -49.262257 -405.08632 0.987 -0.156933 -0.104622 0.052311 + 98800 327.47075 5364.8059 4321.3892 -16.473129 -389.35406 0.988 -0.157092 -0.104728 0.052364 + 98900 316.43528 -6249.9614 4321.3892 1.3152446 -358.99994 0.989 -0.157251 -0.104834 0.052417 + 99000 303.90155 4361.9762 4321.3892 -38.3024 -384.34581 0.99 -0.15741 -0.10494 0.05247 + 99100 294.59088 -1929.1339 4321.3892 -56.823405 -392.26504 0.991 -0.157569 -0.105046 0.052523 + 99200 301.0342 2211.1278 4321.3892 -67.942152 -410.7206 0.992 -0.157728 -0.105152 0.052576 + 99300 295.1337 4205.5296 4321.3892 -68.848799 -404.90852 0.993 -0.157887 -0.105258 0.052629 + 99400 303.49339 -1461.6506 4321.3892 -49.503477 -395.08213 0.994 -0.158046 -0.105364 0.052682 + 99500 290.75095 4755.2981 4321.3892 -30.788834 -361.85806 0.995 -0.158205 -0.10547 0.052735 + 99600 294.86767 -2615.0053 4321.3892 -32.466953 -368.22376 0.996 -0.158364 -0.105576 0.052788 + 99700 310.19179 3993.299 4321.3892 -67.550991 -420.7569 0.997 -0.158523 -0.105682 0.052841 + 99800 295.81008 -3918.2897 4321.3892 -87.924529 -424.75443 0.998 -0.158682 -0.105788 0.052894 + 99900 282.77917 -3831.5119 4321.3892 -83.36447 -405.35647 0.999 -0.158841 -0.105894 0.052947 + 100000 317.98276 3771.4424 4321.3892 -56.696144 -418.7734 1 -0.159 -0.106 0.053 +Loop time of 93.0112 on 4 procs for 100000 steps with 383 atoms + +Performance: 92.892 ns/day, 0.258 hours/ns, 1075.139 timesteps/s +95.8% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 46.179 | 49.095 | 51.598 | 29.6 | 52.78 +Bond | 7.6472 | 7.9701 | 8.3621 | 10.2 | 8.57 +Kspace | 24.203 | 27.04 | 30.176 | 43.9 | 29.07 +Neigh | 3.0042 | 3.0132 | 3.0219 | 0.5 | 3.24 +Comm | 4.3207 | 4.3772 | 4.4554 | 2.6 | 4.71 +Output | 0.022658 | 0.0522 | 0.1405 | 22.3 | 0.06 +Modify | 1.033 | 1.0845 | 1.1318 | 4.2 | 1.17 +Other | | 0.3793 | | | 0.41 + +Nlocal: 95.7500 ave 104 max 89 min +Histogram: 1 0 1 0 0 0 1 0 0 1 +Nghost: 3288.50 ave 3291 max 3283 min +Histogram: 1 0 0 0 0 0 0 1 0 2 +Neighs: 0.00000 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0.0000000 +Ave special neighs/atom = 4.7206266 +Neighbor list builds = 2992 +Dangerous builds = 0 +System init for write_data ... +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:339) + G vector (1/distance) = 0.28828666 + grid = 10 10 10 + stencil order = 5 + estimated absolute RMS force accuracy = 0.0027939412 + estimated relative force accuracy = 8.4138709e-06 + using double precision FFTW3 + 3d grid and FFT values/proc = 2448 300 +Total wall time: 0:01:33 diff --git a/examples/USER/fep/C7inEthanol/fep01/log.lammps b/examples/USER/fep/C7inEthanol/fep01/log.lammps deleted file mode 100644 index fbd4a49a3e..0000000000 --- a/examples/USER/fep/C7inEthanol/fep01/log.lammps +++ /dev/null @@ -1,1125 +0,0 @@ -LAMMPS (27 Nov 2018) -# LAMMPS atomistic input script - -echo screen - orthogonal box = (-0.505141 -0.806203 -0.862753) to (15.7831 15.482 15.4255) - 4 by 2 by 2 MPI processor grid -WARNING: Pair style in data file differs from currently defined pair style (../read_data.cpp:580) - reading atoms ... - 383 atoms - reading velocities ... - 383 velocities - scanning bonds ... - 4 = max bonds/atom - scanning angles ... - 6 = max angles/atom - scanning dihedrals ... - 9 = max dihedrals/atom - scanning impropers ... - 4 = max impropers/atom - reading bonds ... - 342 bonds - reading angles ... - 562 angles - reading dihedrals ... - 534 dihedrals - reading impropers ... - 348 impropers - 4 = max # of 1-2 neighbors - 6 = max # of 1-3 neighbors - 10 = max # of special neighbors -PPPM initialization ... - using 12-bit tables for long-range coulomb (../kspace.cpp:321) - G vector (1/distance) = 0.288287 - grid = 10 10 10 - stencil order = 5 - estimated absolute RMS force accuracy = 0.00279394 - estimated relative force accuracy = 8.41388e-06 - using double precision FFTs - 3d grid and FFT values/proc = 1296 90 -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 11.5 - ghost atom cutoff = 11.5 - binsize = 5.75, bins = 3 3 3 - 3 neighbor lists, perpetual/occasional/extra = 3 0 0 - (1) pair lj/class2/coul/long, perpetual, skip from (3) - attributes: half, newton on - pair build: skip - stencil: none - bin: none - (2) pair lj/class2/coul/long/soft, perpetual, skip from (3) - attributes: half, newton on - pair build: skip - stencil: none - bin: none - (3) neighbor class addition, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d/newton - bin: standard -Per MPI rank memory allocation (min/avg/max) = 13.61 | 13.92 | 14.89 Mbytes -Step S/CPU Temp Press Volume TotEng PotEng v_lambda v_q1 v_q2 v_q3 - 0 0 301.82904 533.3184 4321.3892 -79.144423 -422.82793 1 -0.159 -0.106 0.053 - 100 799.51858 297.06821 2966.9114 4321.3892 -67.550969 -405.81346 0.999 -0.158841 -0.105894 0.052947 - 200 1111.1841 310.89475 -1076.6004 4321.3892 -32.998901 -387.00525 0.998 -0.158682 -0.105788 0.052894 - 300 1459.1789 313.65424 320.85082 4321.3892 -29.026776 -386.17527 0.997 -0.158523 -0.105682 0.052841 - 400 1415.1559 311.37233 -4525.9921 4321.3892 -43.910969 -398.46112 0.996 -0.158364 -0.105576 0.052788 - 500 1489.9869 288.38744 -1783.6133 4321.3892 -59.978436 -388.3564 0.995 -0.158205 -0.10547 0.052735 - 600 1372.2162 300.78589 2406.4287 4321.3892 -58.529306 -401.025 0.994 -0.158046 -0.105364 0.052682 - 700 1273.4802 302.48787 1188.4083 4321.3892 -19.664773 -364.09847 0.993 -0.157887 -0.105258 0.052629 - 800 1379.5701 324.19685 3525.573 4321.3892 -6.5601902 -375.71324 0.992 -0.157728 -0.105152 0.052576 - 900 1417.4117 302.20264 580.80929 4321.3892 -31.492626 -375.60153 0.991 -0.157569 -0.105046 0.052523 - 1000 1423.0943 288.09813 -3390.5518 4321.3892 -50.795041 -378.84358 0.99 -0.15741 -0.10494 0.05247 - 1100 1339.6567 279.41478 -1585.8135 4321.3892 -65.305421 -383.46649 0.989 -0.157251 -0.104834 0.052417 - 1200 1283.0804 297.57659 -5628.1846 4321.3892 -61.457533 -400.2989 0.988 -0.157092 -0.104728 0.052364 - 1300 1374.8154 302.95867 2800.3971 4321.3892 -25.223933 -370.19371 0.987 -0.156933 -0.104622 0.052311 - 1400 1548.7979 314.63757 169.32405 4321.3892 -9.2461401 -367.51433 0.986 -0.156774 -0.104516 0.052258 - 1500 1543.4384 302.78598 2667.3171 4321.3892 -28.872419 -373.64556 0.985 -0.156615 -0.10441 0.052205 - 1600 1505.9924 307.4754 -3144.1719 4321.3892 -42.805804 -392.91864 0.984 -0.156456 -0.104304 0.052152 - 1700 1519.2347 291.11376 -51.878589 4321.3892 -44.622256 -376.1046 0.983 -0.156297 -0.104198 0.052099 - 1800 1442.3107 297.91891 1568.4932 4321.3892 -38.314165 -377.54533 0.982 -0.156138 -0.104092 0.052046 - 1900 1416.7513 299.44141 -3439.0539 4321.3892 -34.396006 -375.36079 0.981 -0.155979 -0.103986 0.051993 - 2000 1320.1308 311.55135 -4036.9906 4321.3892 -38.635681 -393.38969 0.98 -0.15582 -0.10388 0.05194 - 2100 1352.1874 294.77184 1722.2251 4321.3892 -52.682147 -388.32983 0.979 -0.155661 -0.103774 0.051887 - 2200 1398.9382 275.77965 -798.41267 4321.3892 -87.333361 -401.35522 0.978 -0.155502 -0.103668 0.051834 - 2300 1401.8526 288.31697 1440.4268 4321.3892 -95.443884 -423.7416 0.977 -0.155343 -0.103562 0.051781 - 2400 1410.2793 300.6133 1047.3407 4321.3892 -67.450573 -409.74975 0.976 -0.155184 -0.103456 0.051728 - 2500 1342.2665 304.4924 4512.7456 4321.3892 -46.485002 -393.20119 0.975 -0.155025 -0.10335 0.051675 - 2600 1399.6709 304.59021 -1440.2459 4321.3892 -41.296463 -388.12403 0.974 -0.154866 -0.103244 0.051622 - 2700 1393.5595 307.63992 1801.3517 4321.3892 -35.974699 -386.27487 0.973 -0.154707 -0.103138 0.051569 - 2800 1416.1276 301.99824 680.3111 4321.3892 -37.283922 -381.16009 0.972 -0.154548 -0.103032 0.051516 - 2900 1467.076 290.21584 -655.51621 4321.3892 -55.113989 -385.5739 0.971 -0.154389 -0.102926 0.051463 - 3000 1507.7721 284.82664 2047.2406 4321.3892 -81.291143 -405.61453 0.97 -0.15423 -0.10282 0.05141 - 3100 1470.3382 285.07726 -4149.6477 4321.3892 -85.012313 -409.62108 0.969 -0.154071 -0.102714 0.051357 - 3200 1514.1911 299.64651 1428.5333 4321.3892 -52.958903 -394.15722 0.968 -0.153912 -0.102608 0.051304 - 3300 1511.3429 311.60785 36.886282 4321.3892 -40.626937 -395.44527 0.967 -0.153753 -0.102502 0.051251 - 3400 1570.8737 299.11947 3828.1184 4321.3892 -43.612199 -384.2104 0.966 -0.153594 -0.102396 0.051198 - 3500 1588.4825 297.08441 2021.8438 4321.3892 -52.83333 -391.11427 0.965 -0.153435 -0.10229 0.051145 - 3600 1514.3641 294.38448 510.47993 4321.3892 -76.148011 -411.35462 0.964 -0.153276 -0.102184 0.051092 - 3700 1579.6325 267.42535 1976.3472 4321.3892 -92.292608 -396.80168 0.963 -0.153117 -0.102078 0.051039 - 3800 1579.4417 305.93263 -2594.8587 4321.3892 -60.46367 -408.8198 0.962 -0.152958 -0.101972 0.050986 - 3900 1556.0604 295.41636 -2413.3469 4321.3892 -39.598538 -375.98011 0.961 -0.152799 -0.101866 0.050933 - 4000 1480.4195 291.39244 23.97447 4321.3892 -39.171532 -370.9712 0.96 -0.15264 -0.10176 0.05088 - 4100 1427.5893 302.95007 -136.92129 4321.3892 -61.300632 -406.26062 0.959 -0.152481 -0.101654 0.050827 - 4200 1507.0531 290.0336 -1924.0805 4321.3892 -78.49136 -408.74376 0.958 -0.152322 -0.101548 0.050774 - 4300 1530.443 301.52983 1346.5118 4321.3892 -65.981817 -409.32462 0.957 -0.152163 -0.101442 0.050721 - 4400 1522.4039 296.09695 2033.2832 4321.3892 -38.949103 -376.10565 0.956 -0.152004 -0.101336 0.050668 - 4500 1469.3288 299.67261 -2870.5264 4321.3892 -36.881907 -378.10995 0.955 -0.151845 -0.10123 0.050615 - 4600 1476.1078 317.35258 -43.577562 4321.3892 -46.136233 -407.49591 0.954 -0.151686 -0.101124 0.050562 - 4700 1521.8164 285.69675 -2599.4101 4321.3892 -67.71719 -393.03135 0.953 -0.151527 -0.101018 0.050509 - 4800 1567.0075 297.89711 -3002.7695 4321.3892 -82.138424 -421.34476 0.952 -0.151368 -0.100912 0.050456 - 4900 1603.8725 292.54174 392.88991 4321.3892 -77.729344 -410.83769 0.951 -0.151209 -0.100806 0.050403 - 5000 1596.5842 324.83308 522.49599 4321.3892 -37.736703 -407.6142 0.95 -0.15105 -0.1007 0.05035 - 5100 1606.1392 312.9193 -878.4909 4321.3892 -35.650262 -391.96191 0.949 -0.150891 -0.100594 0.050297 - 5200 1596.9711 301.10369 4932.6479 4321.3892 -53.77998 -396.63755 0.948 -0.150732 -0.100488 0.050244 - 5300 1465.77 299.48781 -279.78852 4321.3892 -74.767934 -415.78555 0.947 -0.150573 -0.100382 0.050191 - 5400 1373.2951 283.80778 -213.42159 4321.3892 -98.619463 -421.78271 0.946 -0.150414 -0.100276 0.050138 - 5500 1420.5231 264.12997 -2228.6488 4321.3892 -130.10614 -430.86286 0.945 -0.150255 -0.10017 0.050085 - 5600 1515.9938 266.04428 -2171.6706 4321.3892 -108.55638 -411.49288 0.944 -0.150096 -0.100064 0.050032 - 5700 1549.72 276.23021 1058.2904 4321.3892 -77.55162 -392.08652 0.943 -0.149937 -0.099958 0.049979 - 5800 1522.7747 296.33023 2834.8108 4321.3892 -52.620617 -390.0428 0.942 -0.149778 -0.099852 0.049926 - 5900 1501.6416 310.56588 2024.1237 4321.3892 -35.466522 -389.0984 0.941 -0.149619 -0.099746 0.049873 - 6000 1518.1573 305.31866 90.498107 4321.3892 -37.024388 -384.68142 0.94 -0.14946 -0.09964 0.04982 - 6100 1492.5011 298.08903 1653.7952 4321.3892 -59.680839 -399.1057 0.939 -0.149301 -0.099534 0.049767 - 6200 1441.766 282.17236 -1566.1626 4321.3892 -77.565829 -398.86687 0.938 -0.149142 -0.099428 0.049714 - 6300 1425.2832 297.96681 -2194.5697 4321.3892 -58.623811 -397.90951 0.937 -0.148983 -0.099322 0.049661 - 6400 1555.6883 320.41355 286.39321 4321.3892 -19.662831 -384.50795 0.936 -0.148824 -0.099216 0.049608 - 6500 1569.0293 301.95644 -1411.1846 4321.3892 -24.09389 -367.92246 0.935 -0.148665 -0.09911 0.049555 - 6600 1459.2486 303.94603 428.05651 4321.3892 -48.559803 -394.65386 0.934 -0.148506 -0.099004 0.049502 - 6700 1407.3379 307.53794 1933.383 4321.3892 -65.054887 -415.23894 0.933 -0.148347 -0.098898 0.049449 - 6800 1396.4378 283.43758 -1552.7689 4321.3892 -67.772351 -390.51406 0.932 -0.148188 -0.098792 0.049396 - 6900 1312.334 294.20856 -86.309891 4321.3892 -60.748487 -395.75478 0.931 -0.148029 -0.098686 0.049343 - 7000 1328.9804 309.35057 -1620.5208 4321.3892 -35.894847 -388.14288 0.93 -0.14787 -0.09858 0.04929 - 7100 1271.3608 307.56399 -1880.8175 4321.3892 -18.413736 -368.62745 0.929 -0.147711 -0.098474 0.049237 - 7200 1280.4326 306.93914 -851.36608 4321.3892 -46.917022 -396.41924 0.928 -0.147552 -0.098368 0.049184 - 7300 1365.3317 299.9729 828.31029 4321.3892 -75.239942 -416.80992 0.927 -0.147393 -0.098262 0.049131 - 7400 1450.2442 315.71577 -2258.2975 4321.3892 -77.889538 -437.38543 0.926 -0.147234 -0.098156 0.049078 - 7500 1506.8723 300.07141 -1066.1338 4321.3892 -81.309686 -422.99183 0.925 -0.147075 -0.09805 0.049025 - 7600 1479.5677 300.46763 2522.7745 4321.3892 -59.141607 -401.27491 0.924 -0.146916 -0.097944 0.048972 - 7700 1486.7071 313.96637 534.54997 4321.3892 -32.408256 -389.91217 0.923 -0.146757 -0.097838 0.048919 - 7800 1460.0973 321.9645 5106.3828 4321.3892 -36.110275 -402.72141 0.922 -0.146598 -0.097732 0.048866 - 7900 1473.6768 307.50736 -3942.5615 4321.3892 -65.330897 -415.48013 0.921 -0.146439 -0.097626 0.048813 - 8000 1504.0498 294.39848 -1832.9535 4321.3892 -70.459732 -405.68229 0.92 -0.14628 -0.09752 0.04876 - 8100 1468.7781 304.28718 -189.43195 4321.3892 -55.133331 -401.61584 0.919 -0.146121 -0.097414 0.048707 - 8200 1557.1646 319.02283 4230.5317 4321.3892 -47.629777 -410.89132 0.918 -0.145962 -0.097308 0.048654 - 8300 1556.6952 293.4999 181.18352 4321.3892 -69.981799 -404.18117 0.917 -0.145803 -0.097202 0.048601 - 8400 1451.0615 274.30746 1400.9176 4321.3892 -92.417033 -404.76255 0.916 -0.145644 -0.097096 0.048548 - 8500 1390.1269 299.11094 -1413.3952 4321.3892 -73.457265 -414.04575 0.915 -0.145485 -0.09699 0.048495 - 8600 1526.8274 293.96637 -966.76211 4321.3892 -62.221729 -396.95226 0.914 -0.145326 -0.096884 0.048442 - 8700 1502.3239 300.59003 2603.3929 4321.3892 -51.141883 -393.41456 0.913 -0.145167 -0.096778 0.048389 - 8800 1477.6603 308.15475 -3167.6166 4321.3892 -51.633564 -402.51996 0.912 -0.145008 -0.096672 0.048336 - 8900 1404.4793 281.16982 486.65033 4321.3892 -84.815835 -404.97531 0.911 -0.144849 -0.096566 0.048283 - 9000 1424.7846 298.03984 -324.86358 4321.3892 -100.12166 -439.49052 0.91 -0.14469 -0.09646 0.04823 - 9100 1459.1724 296.61591 2439.8998 4321.3892 -85.458332 -423.2058 0.909 -0.144531 -0.096354 0.048177 - 9200 1531.9879 285.76254 -703.26192 4321.3892 -70.24585 -395.63492 0.908 -0.144372 -0.096248 0.048124 - 9300 1531.1159 309.08622 480.80176 4321.3892 -59.014943 -410.96197 0.907 -0.144213 -0.096142 0.048071 - 9400 1364.9221 302.81366 4047.2007 4321.3892 -46.537085 -391.34175 0.906 -0.144054 -0.096036 0.048018 - 9500 1319.5761 315.47312 -2178.3733 4321.3892 -40.286299 -399.5059 0.905 -0.143895 -0.09593 0.047965 - 9600 1391.9897 283.75501 5823.4447 4321.3892 -60.734392 -383.83755 0.904 -0.143736 -0.095824 0.047912 - 9700 1404.1358 290.17475 -1708.2225 4321.3892 -80.431455 -410.84458 0.903 -0.143577 -0.095718 0.047859 - 9800 1445.6242 292.05836 44.59996 4321.3892 -62.767593 -395.32553 0.902 -0.143418 -0.095612 0.047806 - 9900 1365.5774 298.31941 -223.25286 4321.3892 -35.976309 -375.6635 0.901 -0.143259 -0.095506 0.047753 - 10000 1343.7083 299.18429 1708.9208 4321.3892 -34.382217 -375.05423 0.9 -0.1431 -0.0954 0.0477 - 10100 1282.9797 308.71854 -652.52818 4321.3892 -46.004329 -397.5327 0.899 -0.142941 -0.095294 0.047647 - 10200 1278.3479 312.09094 2652.1454 4321.3892 -67.04801 -422.41643 0.898 -0.142782 -0.095188 0.047594 - 10300 1253.7734 284.06759 4280.0315 4321.3892 -101.02383 -424.48292 0.897 -0.142623 -0.095082 0.047541 - 10400 1213.7166 279.67797 3325.4782 4321.3892 -118.3233 -436.78406 0.896 -0.142464 -0.094976 0.047488 - 10500 1328.4058 300.54216 4902.639 4321.3892 -84.105683 -426.32386 0.895 -0.142305 -0.09487 0.047435 - 10600 1465.8074 301.81404 -2332.3657 4321.3892 -68.683729 -412.35015 0.894 -0.142146 -0.094764 0.047382 - 10700 1497.7154 299.59422 -974.5001 4321.3892 -48.852191 -389.99098 0.893 -0.141987 -0.094658 0.047329 - 10800 1508.0315 297.19353 -2907.1175 4321.3892 -32.148071 -370.55326 0.892 -0.141828 -0.094552 0.047276 - 10900 1506.1204 313.07882 2531.8457 4321.3892 -35.85479 -392.34808 0.891 -0.141669 -0.094446 0.047223 - 11000 1485.6 299.93491 -671.40624 4321.3892 -69.205125 -410.73184 0.89 -0.14151 -0.09434 0.04717 - 11100 1508.5851 288.40496 1294.2822 4321.3892 -77.440587 -405.8385 0.889 -0.141351 -0.094234 0.047117 - 11200 1474.6083 290.25797 2987.3865 4321.3892 -72.14407 -402.65195 0.888 -0.141192 -0.094128 0.047064 - 11300 1519.2505 289.05307 -2966.9913 4321.3892 -58.245234 -387.38113 0.887 -0.141033 -0.094022 0.047011 - 11400 1462.5515 311.58023 -276.8416 4321.3892 -42.351822 -397.13871 0.886 -0.140874 -0.093916 0.046958 - 11500 1475.7244 307.61084 2290.9877 4321.3892 -48.393446 -398.6605 0.885 -0.140715 -0.09381 0.046905 - 11600 1468.7527 296.95781 -803.58343 4321.3892 -64.065362 -402.20214 0.884 -0.140556 -0.093704 0.046852 - 11700 1495.5499 272.8082 1850.6135 4321.3892 -78.218691 -388.85705 0.883 -0.140397 -0.093598 0.046799 - 11800 1476.2318 312.6592 3001.618 4321.3892 -47.892144 -403.90762 0.882 -0.140238 -0.093492 0.046746 - 11900 1445.4409 313.62658 -1689.0219 4321.3892 -31.056706 -388.1737 0.881 -0.140079 -0.093386 0.046693 - 12000 1440.4924 302.97275 620.04023 4321.3892 -48.25552 -393.24133 0.88 -0.13992 -0.09328 0.04664 - 12100 1466.3791 291.42456 -122.21844 4321.3892 -65.244678 -397.08092 0.879 -0.139761 -0.093174 0.046587 - 12200 1372.8119 295.25634 -468.12311 4321.3892 -74.393155 -410.59253 0.878 -0.139602 -0.093068 0.046534 - 12300 1463.0819 297.06434 -3829.052 4321.3892 -75.441852 -413.69993 0.877 -0.139443 -0.092962 0.046481 - 12400 1405.0799 298.62743 4292.7505 4321.3892 -58.637954 -398.67588 0.876 -0.139284 -0.092856 0.046428 - 12500 1447.8319 325.69871 -1542.3571 4321.3892 -34.894417 -405.75758 0.875 -0.139125 -0.09275 0.046375 - 12600 1582.0637 314.7589 -145.67134 4321.3892 -38.271649 -396.67799 0.874 -0.138966 -0.092644 0.046322 - 12700 1522.5446 290.57958 -6210.2061 4321.3892 -69.834003 -400.70809 0.873 -0.138807 -0.092538 0.046269 - 12800 1422.2014 310.50159 -988.79272 4321.3892 -73.672571 -427.23124 0.872 -0.138648 -0.092432 0.046216 - 12900 1348.5691 297.20165 2670.8527 4321.3892 -66.793998 -405.20843 0.871 -0.138489 -0.092326 0.046163 - 13000 1167.9127 297.59296 -5707.7473 4321.3892 -58.116875 -396.97688 0.87 -0.13833 -0.09222 0.04611 - 13100 1116.8856 303.87235 2720.6474 4321.3892 -53.019804 -399.02996 0.869 -0.138171 -0.092114 0.046057 - 13200 1093.7912 297.08227 -3447.08 4321.3892 -52.126306 -390.40481 0.868 -0.138012 -0.092008 0.046004 - 13300 1111.8549 304.87324 837.71201 4321.3892 -56.938878 -404.08873 0.867 -0.137853 -0.091902 0.045951 - 13400 1185.52 295.71627 -1690.5318 4321.3892 -64.452351 -401.17543 0.866 -0.137694 -0.091796 0.045898 - 13500 1202.3081 303.17794 -823.49168 4321.3892 -70.380678 -415.60014 0.865 -0.137535 -0.09169 0.045845 - 13600 1236.2635 297.94265 -4363.6264 4321.3892 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14600 1100.5549 311.79571 -1064.3385 4321.3892 -35.289832 -390.32208 0.854 -0.135786 -0.090524 0.045262 - 14700 1141.1659 307.51884 -3133.3242 4321.3892 -55.875888 -406.0382 0.853 -0.135627 -0.090418 0.045209 - 14800 1073.1447 291.30857 1547.0991 4321.3892 -64.340939 -396.04511 0.852 -0.135468 -0.090312 0.045156 - 14900 1123.2553 291.73711 -2802.8061 4321.3892 -54.421905 -386.61403 0.851 -0.135309 -0.090206 0.045103 - 15000 1114.115 307.84429 -1364.0879 4321.3892 -33.109336 -383.64222 0.85 -0.13515 -0.0901 0.04505 - 15100 1164.6567 300.94823 -2069.528 4321.3892 -35.105444 -377.78599 0.849 -0.134991 -0.089994 0.044997 - 15200 1184.8632 299.9947 2344.5372 4321.3892 -66.859769 -408.45457 0.848 -0.134832 -0.089888 0.044944 - 15300 1133.0897 284.53436 2090.3525 4321.3892 -79.072232 -403.06281 0.847 -0.134673 -0.089782 0.044891 - 15400 1145.1322 289.84745 -1971.5776 4321.3892 -68.284194 -398.32463 0.846 -0.134514 -0.089676 0.044838 - 15500 1222.2926 295.29948 2244.7691 4321.3892 -53.884117 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1177.4315 298.63425 2602.0401 4321.3892 -40.303268 -380.34896 0.835 -0.132765 -0.08851 0.044255 - 16600 1189.6838 321.66061 -2924.4672 4321.3892 -27.148933 -393.41403 0.834 -0.132606 -0.088404 0.044202 - 16700 1208.7035 304.84052 3402.9152 4321.3892 -46.461362 -393.57395 0.833 -0.132447 -0.088298 0.044149 - 16800 1212.786 279.96838 -31.755067 4321.3892 -71.104128 -389.89556 0.832 -0.132288 -0.088192 0.044096 - 16900 1209.7139 313.41749 -1457.8898 4321.3892 -69.242419 -426.12134 0.831 -0.132129 -0.088086 0.044043 - 17000 1238.1275 293.25744 2783.1552 4321.3892 -64.082981 -398.00627 0.83 -0.13197 -0.08798 0.04399 - 17100 1172.8856 298.05147 -2417.1006 4321.3892 -59.484397 -398.8665 0.829 -0.131811 -0.087874 0.043937 - 17200 1179.4476 289.85397 -847.04845 4321.3892 -60.792064 -390.83992 0.828 -0.131652 -0.087768 0.043884 - 17300 1233.4856 292.7474 2406.1463 4321.3892 -55.682432 -389.02495 0.827 -0.131493 -0.087662 0.043831 - 17400 1213.699 310.39453 4068.6111 4321.3892 -41.927296 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296.36887 -1846.2247 4321.3892 -40.773084 -378.23926 0.816 -0.129744 -0.086496 0.043248 - 18500 1169.3623 293.93601 1944.684 4321.3892 -60.858162 -395.55411 0.815 -0.129585 -0.08639 0.043195 - 18600 1161.6407 292.34389 3029.9102 4321.3892 -77.951818 -410.83487 0.814 -0.129426 -0.086284 0.043142 - 18700 1169.6844 285.76174 3134.5812 4321.3892 -91.447518 -416.83568 0.813 -0.129267 -0.086178 0.043089 - 18800 1191.1333 286.48252 -1858.9691 4321.3892 -79.472587 -405.68148 0.812 -0.129108 -0.086072 0.043036 - 18900 1156.0333 296.9935 3536.3454 4321.3892 -43.103317 -381.28073 0.811 -0.128949 -0.085966 0.042983 - 19000 1103.9581 325.87338 -1431.0285 4321.3892 -35.23606 -406.29812 0.81 -0.12879 -0.08586 0.04293 - 19100 1116.3523 304.94286 1086.042 4321.3892 -49.673636 -396.90275 0.809 -0.128631 -0.085754 0.042877 - 19200 1112.7042 276.91079 953.34225 4321.3892 -75.261453 -390.57131 0.808 -0.128472 -0.085648 0.042824 - 19300 1062.7683 304.21126 246.60379 4321.3892 -84.94467 -431.34074 0.807 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25100 1173.3986 293.85485 -1475.2161 4321.3892 -43.74911 -378.35265 0.749 -0.119091 -0.079394 0.039697 - 25200 1173.843 298.1298 2597.8521 4321.3892 -40.67815 -380.14944 0.748 -0.118932 -0.079288 0.039644 - 25300 1136.7181 293.32335 -853.66595 4321.3892 -66.321484 -400.31982 0.747 -0.118773 -0.079182 0.039591 - 25400 1141.687 283.44438 4228.0305 4321.3892 -85.802063 -408.55151 0.746 -0.118614 -0.079076 0.039538 - 25500 1122.8881 277.74514 -276.2015 4321.3892 -67.561071 -383.82098 0.745 -0.118455 -0.07897 0.039485 - 25600 1209.4385 301.87174 1230.8279 4321.3892 -41.558744 -385.29087 0.744 -0.118296 -0.078864 0.039432 - 25700 1379.9686 320.34652 -2536.8067 4321.3892 -39.616657 -404.38544 0.743 -0.118137 -0.078758 0.039379 - 25800 1506.8861 289.8209 -1053.8077 4321.3892 -43.250299 -373.26051 0.742 -0.117978 -0.078652 0.039326 - 25900 1393.0407 299.45019 -2853.9015 4321.3892 -60.337778 -401.31256 0.741 -0.117819 -0.078546 0.039273 - 26000 1360.867 274.31128 -4562.0627 4321.3892 -91.584464 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1306.6522 287.1069 -2389.756 4321.3892 -65.189002 -392.10886 0.491 -0.078069 -0.052046 0.026023 - 51000 1358.0063 322.79867 -1469.7462 4321.3892 -28.710554 -396.27153 0.49 -0.07791 -0.05194 0.02597 - 51100 1329.3825 303.87828 1071.1302 4321.3892 -31.755169 -377.77208 0.489 -0.077751 -0.051834 0.025917 - 51200 1131.7175 302.60233 348.21877 4321.3892 -48.440632 -393.00466 0.488 -0.077592 -0.051728 0.025864 - 51300 1053.5358 305.95894 -2878.5662 4321.3892 -60.458575 -408.84467 0.487 -0.077433 -0.051622 0.025811 - 51400 1127.9715 289.14187 -26.525174 4321.3892 -55.683343 -384.92036 0.486 -0.077274 -0.051516 0.025758 - 51500 1108.3966 303.27638 2740.9694 4321.3892 -7.2967835 -352.62833 0.485 -0.077115 -0.05141 0.025705 - 51600 1116.8044 314.74326 -4271.2916 4321.3892 3.165766 -355.22276 0.484 -0.076956 -0.051304 0.025652 - 51700 1062.5451 302.40618 -5792.8609 4321.3892 -17.340525 -361.6812 0.483 -0.076797 -0.051198 0.025599 - 51800 1036.4548 306.05133 -3746.8501 4321.3892 -39.242135 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4321.3892 1.4199032 -363.50966 0.043 -0.006837 -0.004558 0.002279 - 95800 962.97959 304.6672 4340.0573 4321.3892 -20.784782 -367.70001 0.042 -0.006678 -0.004452 0.002226 - 95900 994.9843 299.96049 1484.318 4321.3892 -52.16709 -393.72294 0.041 -0.006519 -0.004346 0.002173 - 96000 1050.3279 294.67736 1439.7438 4321.3892 -48.622496 -384.1626 0.04 -0.00636 -0.00424 0.00212 - 96100 1088.3112 304.24734 -1088.2219 4321.3892 -36.639733 -383.07688 0.039 -0.006201 -0.004134 0.002067 - 96200 1132.9303 303.40913 326.74855 4321.3892 -18.241844 -363.72455 0.038 -0.006042 -0.004028 0.002014 - 96300 1230.6357 299.38135 -2205.1375 4321.3892 -14.056249 -354.95264 0.037 -0.005883 -0.003922 0.001961 - 96400 1209.7709 301.6218 130.93366 4321.3892 -45.370521 -388.81805 0.036 -0.005724 -0.003816 0.001908 - 96500 1204.9443 292.54592 -682.29661 4321.3892 -62.29541 -395.4085 0.035 -0.005565 -0.00371 0.001855 - 96600 1289.3438 300.5615 -174.9403 4321.3892 -57.725164 -399.96536 0.034 -0.005406 -0.003604 0.001802 - 96700 1338.818 308.2797 -1794.2828 4321.3892 -28.915577 -379.94425 0.033 -0.005247 -0.003498 0.001749 - 96800 1359.4009 305.91475 1486.7387 4321.3892 -8.4642777 -356.80006 0.032 -0.005088 -0.003392 0.001696 - 96900 1407.6407 306.58372 544.53377 4321.3892 -25.698784 -374.79629 0.031 -0.004929 -0.003286 0.001643 - 97000 1385.4966 288.17608 2812.0548 4321.3892 -36.040522 -364.17782 0.03 -0.00477 -0.00318 0.00159 - 97100 1184.017 311.13508 3386.5961 4321.3892 -35.636018 -389.91602 0.029 -0.004611 -0.003074 0.001537 - 97200 1052.5132 302.83751 -450.40793 4321.3892 -48.013358 -392.84518 0.028 -0.004452 -0.002968 0.001484 - 97300 936.51847 296.05186 2250.9701 4321.3892 -65.08671 -402.19191 0.027 -0.004293 -0.002862 0.001431 - 97400 879.09894 281.15562 204.89405 4321.3892 -79.023788 -399.1671 0.026 -0.004134 -0.002756 0.001378 - 97500 868.33473 269.68695 -3949.5957 4321.3892 -90.496345 -397.58063 0.025 -0.003975 -0.00265 0.001325 - 97600 915.76128 283.95639 441.03454 4321.3892 -55.42154 -378.754 0.024 -0.003816 -0.002544 0.001272 - 97700 896.34506 289.78136 -6167.1083 4321.3892 -37.414959 -367.38014 0.023 -0.003657 -0.002438 0.001219 - 97800 923.57325 298.24796 -2426.5007 4321.3892 -29.79808 -369.40392 0.022 -0.003498 -0.002332 0.001166 - 97900 939.86442 304.1769 -769.76822 4321.3892 -28.013008 -374.36994 0.021 -0.003339 -0.002226 0.001113 - 98000 965.49764 315.25564 4166.1952 4321.3892 -55.957081 -414.92904 0.02 -0.00318 -0.00212 0.00106 - 98100 1078.2676 307.26587 -1181.6991 4321.3892 -78.786952 -428.6612 0.019 -0.003021 -0.002014 0.001007 - 98200 1247.6092 289.07166 202.07604 4321.3892 -73.395206 -402.55228 0.018 -0.002862 -0.001908 0.000954 - 98300 1200.7015 285.31381 -2299.6769 4321.3892 -45.2464 -370.12452 0.017 -0.002703 -0.001802 0.000901 - 98400 1085.8992 311.10198 -3232.7903 4321.3892 -33.607942 -387.85026 0.016 -0.002544 -0.001696 0.000848 - 98500 1091.9796 292.79852 -1965.1408 4321.3892 -38.555567 -371.95629 0.015 -0.002385 -0.00159 0.000795 - 98600 1144.6557 290.76805 -4137.567 4321.3892 -50.778851 -381.86754 0.014 -0.002226 -0.001484 0.000742 - 98700 1170.8695 283.83023 2206.1755 4321.3892 -58.562343 -381.75115 0.013 -0.002067 -0.001378 0.000689 - 98800 1193.8331 287.40594 1967.1514 4321.3892 -74.339987 -401.60034 0.012 -0.001908 -0.001272 0.000636 - 98900 1230.3623 289.38887 -1622.2824 4321.3892 -78.82881 -408.34707 0.011 -0.001749 -0.001166 0.000583 - 99000 1266.8669 310.73931 4085.1571 4321.3892 -53.129655 -406.95901 0.01 -0.00159 -0.00106 0.00053 - 99100 1251.781 306.15188 1860.7013 4321.3892 -29.112509 -377.71829 0.009 -0.001431 -0.000954 0.000477 - 99200 1152.1594 314.46538 -138.58309 4321.3892 -26.023578 -384.09569 0.008 -0.001272 -0.000848 0.000424 - 99300 1195.7914 294.0181 2065.5118 4321.3892 -49.077056 -383.86648 0.007 -0.001113 -0.000742 0.000371 - 99400 1266.2656 287.47157 -2921.4005 4321.3892 -65.534324 -392.86941 0.006 -0.000954 -0.000636 0.000318 - 99500 1269.4126 292.64019 -2312.8277 4321.3892 -58.326345 -391.54679 0.005 -0.000795 -0.00053 0.000265 - 99600 1296.8191 302.22068 2864.3077 4321.3892 -44.992409 -389.12186 0.004 -0.000636 -0.000424 0.000212 - 99700 1410.231 300.25576 552.56231 4321.3892 -32.773166 -374.66523 0.003 -0.000477 -0.000318 0.000159 - 99800 1435.524 336.9684 -1254.1072 4321.3892 -4.899367 -388.59499 0.002 -0.000318 -0.000212 0.000106 - 99900 1433.3697 319.25818 3463.0802 4321.3892 8.0883629 -355.44117 0.001 -0.000159 -0.000106 5.3e-05 - 100000 1318.7622 291.43698 -2961.7602 4321.3892 -27.295831 -359.14621 0 -0 -0 0 -Loop time of 78.283 on 16 procs for 100000 steps with 383 atoms - -Performance: 110.369 ns/day, 0.217 hours/ns, 1277.417 timesteps/s -94.1% CPU use with 16 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 15.43 | 19.194 | 29.637 | 81.5 | 24.52 -Bond | 3.2625 | 3.4917 | 4.0461 | 11.0 | 4.46 -Kspace | 29.911 | 40.821 | 44.717 | 57.6 | 52.14 -Neigh | 0.96168 | 0.96819 | 0.97633 | 0.5 | 1.24 -Comm | 10.348 | 10.581 | 10.846 | 4.3 | 13.52 -Output | 0.030217 | 0.031298 | 0.040418 | 1.3 | 0.04 -Modify | 1.8451 | 1.9233 | 1.9863 | 3.6 | 2.46 -Other | | 1.273 | | | 1.63 - -Nlocal: 23.9375 ave 37 max 16 min -Histogram: 3 3 2 2 1 2 0 1 1 1 -Nghost: 2317.44 ave 2369 max 2273 min -Histogram: 3 3 1 1 0 1 2 1 2 2 -Neighs: 5966.62 ave 8863 max 4086 min -Histogram: 4 2 2 0 2 1 2 1 0 2 - -Total # of neighbors = 95466 -Ave neighs/atom = 249.258 -Ave special neighs/atom = 4.72063 -Neighbor list builds = 3058 -Dangerous builds = 0 -PPPM initialization ... - using 12-bit tables for long-range coulomb (../kspace.cpp:321) - G vector (1/distance) = 0.288285 - grid = 10 10 10 - stencil order = 5 - estimated absolute RMS force accuracy = 0.00277417 - estimated relative force accuracy = 8.35432e-06 - using double precision FFTs - 3d grid and FFT values/proc = 1296 90 -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 11.5 - ghost atom cutoff = 11.5 - binsize = 5.75, bins = 3 3 3 - 3 neighbor lists, perpetual/occasional/extra = 3 0 0 - (1) pair lj/class2/coul/long, perpetual, skip from (3) - attributes: half, newton on - pair build: skip - stencil: none - bin: none - (2) pair lj/class2/coul/long/soft, perpetual, skip from (3) - attributes: half, newton on - pair build: skip - stencil: none - bin: none - (3) neighbor class addition, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d/newton - bin: standard -Total wall time: 0:01:18 diff --git a/examples/USER/fep/C7inEthanol/fep10/data.init_conf_with_heptane b/examples/USER/fep/C7inEthanol/fep10/data.init_conf_with_heptane index 6483512de1..c225d11cbc 100644 --- a/examples/USER/fep/C7inEthanol/fep10/data.init_conf_with_heptane +++ b/examples/USER/fep/C7inEthanol/fep10/data.init_conf_with_heptane @@ -26,7 +26,7 @@ Masses 7 12.0112 8 1.00797 -Pair Coeffs # lj/class2/coul/long +Pair Coeffs # hybrid 1 lj/class2/coul/long 0.054 4.01 2 lj/class2/coul/long 0.054 4.01 diff --git a/examples/USER/fep/C7inEthanol/fep10/in.deletion b/examples/USER/fep/C7inEthanol/fep10/in.deletion index a7f09d09ba..09369932e2 100644 --- a/examples/USER/fep/C7inEthanol/fep10/in.deletion +++ b/examples/USER/fep/C7inEthanol/fep10/in.deletion @@ -47,7 +47,7 @@ fix ADAPT all adapt/fep 10 & atom charge 8 v_q3 & after yes -thermo_style custom step spcpu temp press vol etotal pe v_lambda v_q1 v_q2 v_q3 +thermo_style custom step temp press vol etotal pe v_lambda v_q1 v_q2 v_q3 thermo_modify line one thermo 100 diff --git a/examples/USER/fep/C7inEthanol/fep10/log.deletion b/examples/USER/fep/C7inEthanol/fep10/log.deletion new file mode 100644 index 0000000000..d920fe105d --- /dev/null +++ b/examples/USER/fep/C7inEthanol/fep10/log.deletion @@ -0,0 +1,1110 @@ +LAMMPS (10 Feb 2021) + using 1 OpenMP thread(s) per MPI task +# LAMMPS atomistic input script + +echo screen +Reading data file ... + orthogonal box = (-0.50514130 -0.80620338 -0.86275307) to (15.783110 15.482048 15.425498) + 2 by 1 by 2 MPI processor grid + reading atoms ... + 383 atoms + reading velocities ... + 383 velocities + scanning bonds ... + 4 = max bonds/atom + scanning angles ... + 6 = max angles/atom + scanning dihedrals ... + 9 = max dihedrals/atom + scanning impropers ... + 4 = max impropers/atom + reading bonds ... + 342 bonds + reading angles ... + 562 angles + reading dihedrals ... + 534 dihedrals + reading impropers ... + 348 impropers +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 1 + special bond factors coul: 0 0 1 + 4 = max # of 1-2 neighbors + 6 = max # of 1-3 neighbors + 10 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.017 seconds +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:339) + G vector (1/distance) = 0.28828666 + grid = 10 10 10 + stencil order = 5 + estimated absolute RMS force accuracy = 0.0027939448 + estimated relative force accuracy = 8.4138816e-06 + using double precision FFTW3 + 3d grid and FFT values/proc = 2448 300 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 11.5 + ghost atom cutoff = 11.5 + binsize = 5.75, bins = 3 3 3 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair lj/class2/coul/long, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (2) pair lj/class2/coul/long/soft, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) neighbor class addition, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 14.61 | 14.61 | 14.61 Mbytes +Step Temp Press Volume TotEng PotEng v_lambda v_q1 v_q2 v_q3 + 0 301.82904 533.3184 4321.3892 -79.144423 -422.82793 1 -0.159 -0.106 0.053 + 100 297.06821 2966.9114 4321.3892 -67.550969 -405.81346 0.999 -0.158841 -0.105894 0.052947 + 200 310.89475 -1076.6004 4321.3892 -32.998901 -387.00525 0.998 -0.158682 -0.105788 0.052894 + 300 313.65424 320.85082 4321.3892 -29.026776 -386.17527 0.997 -0.158523 -0.105682 0.052841 + 400 311.37233 -4525.9921 4321.3892 -43.910969 -398.46112 0.996 -0.158364 -0.105576 0.052788 + 500 288.38744 -1783.6133 4321.3892 -59.978436 -388.3564 0.995 -0.158205 -0.10547 0.052735 + 600 300.78589 2406.4287 4321.3892 -58.529305 -401.025 0.994 -0.158046 -0.105364 0.052682 + 700 302.48787 1188.4083 4321.3892 -19.664772 -364.09847 0.993 -0.157887 -0.105258 0.052629 + 800 324.19685 3525.573 4321.3892 -6.5601897 -375.71324 0.992 -0.157728 -0.105152 0.052576 + 900 302.20264 580.8093 4321.3892 -31.492625 -375.60153 0.991 -0.157569 -0.105046 0.052523 + 1000 288.09813 -3390.5519 4321.3892 -50.795044 -378.84358 0.99 -0.15741 -0.10494 0.05247 + 1100 279.41478 -1585.8134 4321.3892 -65.305417 -383.46649 0.989 -0.157251 -0.104834 0.052417 + 1200 297.57659 -5628.1847 4321.3892 -61.457527 -400.29889 0.988 -0.157092 -0.104728 0.052364 + 1300 302.95867 2800.3972 4321.3892 -25.223933 -370.19371 0.987 -0.156933 -0.104622 0.052311 + 1400 314.63758 169.32373 4321.3892 -9.2461327 -367.51433 0.986 -0.156774 -0.104516 0.052258 + 1500 302.78599 2667.319 4321.3892 -28.872424 -373.64557 0.985 -0.156615 -0.10441 0.052205 + 1600 307.47536 -3144.171 4321.3892 -42.805812 -392.91861 0.984 -0.156456 -0.104304 0.052152 + 1700 291.1145 -51.889322 4321.3892 -44.622288 -376.10548 0.983 -0.156297 -0.104198 0.052099 + 1800 297.9188 1568.5968 4321.3892 -38.314467 -377.5455 0.982 -0.156138 -0.104092 0.052046 + 1900 299.4426 -3439.0949 4321.3892 -34.396173 -375.36231 0.981 -0.155979 -0.103986 0.051993 + 2000 311.55218 -4037.3922 4321.3892 -38.63597 -393.39091 0.98 -0.15582 -0.10388 0.05194 + 2100 294.77902 1722.0828 4321.3892 -52.681227 -388.33709 0.979 -0.155661 -0.103774 0.051887 + 2200 275.79302 -795.71435 4321.3892 -87.347223 -401.38431 0.978 -0.155502 -0.103668 0.051834 + 2300 288.35286 1427.2219 4321.3892 -95.451652 -423.79025 0.977 -0.155343 -0.103562 0.051781 + 2400 300.30726 1054.5678 4321.3892 -67.427513 -409.37822 0.976 -0.155184 -0.103456 0.051728 + 2500 304.50287 4575.4175 4321.3892 -46.510731 -393.23884 0.975 -0.155025 -0.10335 0.051675 + 2600 304.68439 -1457.3222 4321.3892 -40.914168 -387.84897 0.974 -0.154866 -0.103244 0.051622 + 2700 305.9398 1582.0241 4321.3892 -35.224526 -383.58882 0.973 -0.154707 -0.103138 0.051569 + 2800 305.0626 437.44473 4321.3892 -33.623164 -380.98862 0.972 -0.154548 -0.103032 0.051516 + 2900 293.18353 -218.30346 4321.3892 -47.07537 -380.9145 0.971 -0.154389 -0.102926 0.051463 + 3000 292.03953 2067.9393 4321.3892 -75.399936 -407.93642 0.97 -0.15423 -0.10282 0.05141 + 3100 280.07782 -3498.4129 4321.3892 -83.532645 -402.44869 0.969 -0.154071 -0.102714 0.051357 + 3200 298.23075 -88.754576 4321.3892 -58.741286 -398.32753 0.968 -0.153912 -0.102608 0.051304 + 3300 299.06408 1836.1249 4321.3892 -36.649414 -377.18455 0.967 -0.153753 -0.102502 0.051251 + 3400 316.10976 75.638184 4321.3892 -42.881835 -402.82636 0.966 -0.153594 -0.102396 0.051198 + 3500 296.36082 4816.9225 4321.3892 -60.893548 -398.35056 0.965 -0.153435 -0.10229 0.051145 + 3600 289.61327 288.72658 4321.3892 -74.036192 -403.80998 0.964 -0.153276 -0.102184 0.051092 + 3700 300.65236 775.25922 4321.3892 -69.969438 -412.31309 0.963 -0.153117 -0.102078 0.051039 + 3800 293.71326 192.82198 4321.3892 -32.690013 -367.13233 0.962 -0.152958 -0.101972 0.050986 + 3900 304.52095 -4016.4155 4321.3892 -12.068301 -358.817 0.961 -0.152799 -0.101866 0.050933 + 4000 328.49071 -2771.6267 4321.3892 -11.789862 -385.83219 0.96 -0.15264 -0.10176 0.05088 + 4100 295.83907 -421.12432 4321.3892 -46.519016 -383.38192 0.959 -0.152481 -0.101654 0.050827 + 4200 296.48717 -1626.7703 4321.3892 -57.619855 -395.22073 0.958 -0.152322 -0.101548 0.050774 + 4300 303.01722 -457.36796 4321.3892 -59.390123 -404.42657 0.957 -0.152163 -0.101442 0.050721 + 4400 296.93633 -1277.7822 4321.3892 -63.741302 -401.85362 0.956 -0.152004 -0.101336 0.050668 + 4500 293.74234 4305.6087 4321.3892 -64.961788 -399.43721 0.955 -0.151845 -0.10123 0.050615 + 4600 311.77925 -2848.8855 4321.3892 -43.437236 -398.45074 0.954 -0.151686 -0.101124 0.050562 + 4700 304.20727 4715.4135 4321.3892 -25.597829 -371.98935 0.953 -0.151527 -0.101018 0.050509 + 4800 307.069 -6975.1663 4321.3892 -37.495321 -387.14541 0.952 -0.151368 -0.100912 0.050456 + 4900 284.41861 -3497.4557 4321.3892 -70.723618 -394.5824 0.951 -0.151209 -0.100806 0.050403 + 5000 290.59049 1392.4584 4321.3892 -70.481157 -401.36767 0.95 -0.15105 -0.1007 0.05035 + 5100 290.92226 -2223.7617 4321.3892 -62.96879 -394.23308 0.949 -0.150891 -0.100594 0.050297 + 5200 309.70055 5594.2189 4321.3892 -44.935424 -397.58197 0.948 -0.150732 -0.100488 0.050244 + 5300 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-1460.4866 4321.3892 -54.045191 -390.41986 0.04 -0.00636 -0.00424 0.00212 + 96100 311.00858 45.434783 4321.3892 -40.957507 -395.09347 0.039 -0.006201 -0.004134 0.002067 + 96200 315.13701 312.34103 4321.3892 -46.625605 -405.46249 0.038 -0.006042 -0.004028 0.002014 + 96300 287.91664 -512.95614 4321.3892 -52.417923 -380.2598 0.037 -0.005883 -0.003922 0.001961 + 96400 307.00465 1329.0248 4321.3892 -46.452752 -396.02956 0.036 -0.005724 -0.003816 0.001908 + 96500 323.98914 -3146.425 4321.3892 -29.470009 -398.38654 0.035 -0.005565 -0.00371 0.001855 + 96600 314.82207 -2176.5174 4321.3892 -10.002756 -368.48102 0.034 -0.005406 -0.003604 0.001802 + 96700 307.99479 222.66059 4321.3892 -14.296483 -365.00074 0.033 -0.005247 -0.003498 0.001749 + 96800 299.05144 -2947.2798 4321.3892 -43.070056 -383.59079 0.032 -0.005088 -0.003392 0.001696 + 96900 284.23144 679.05767 4321.3892 -59.234411 -382.88006 0.031 -0.004929 -0.003286 0.001643 + 97000 296.21901 -2823.6117 4321.3892 -50.019888 -387.31543 0.03 -0.00477 -0.00318 0.00159 + 97100 304.25434 77.143348 4321.3892 -10.560494 -357.00562 0.029 -0.004611 -0.003074 0.001537 + 97200 323.2275 -3660.5369 4321.3892 5.2018909 -362.84738 0.028 -0.004452 -0.002968 0.001484 + 97300 305.00466 -2866.1609 4321.3892 -29.469917 -376.76941 0.027 -0.004293 -0.002862 0.001431 + 97400 291.12027 -3832.6195 4321.3892 -52.142724 -383.63248 0.026 -0.004134 -0.002756 0.001378 + 97500 301.10344 -1550.9583 4321.3892 -53.637019 -396.4943 0.025 -0.003975 -0.00265 0.001325 + 97600 314.48528 512.93035 4321.3892 -47.054848 -405.14963 0.024 -0.003816 -0.002544 0.001272 + 97700 316.74577 1829.492 4321.3892 -23.410101 -384.07883 0.023 -0.003657 -0.002438 0.001219 + 97800 320.97326 849.81425 4321.3892 -14.428174 -379.91062 0.022 -0.003498 -0.002332 0.001166 + 97900 291.66279 -2658.2783 4321.3892 -46.149348 -378.25686 0.021 -0.003339 -0.002226 0.001113 + 98000 305.13306 975.13037 4321.3892 -59.105925 -406.55162 0.02 -0.00318 -0.00212 0.00106 + 98100 293.45053 -75.800798 4321.3892 -47.334662 -381.47781 0.019 -0.003021 -0.002014 0.001007 + 98200 301.55719 -4012.0608 4321.3892 -30.262969 -373.63693 0.018 -0.002862 -0.001908 0.000954 + 98300 302.64396 1526.1769 4321.3892 -23.00071 -367.61214 0.017 -0.002703 -0.001802 0.000901 + 98400 296.42081 1570.2276 4321.3892 -18.983419 -356.50873 0.016 -0.002544 -0.001696 0.000848 + 98500 307.63213 -6004.0583 4321.3892 -17.045405 -367.33671 0.015 -0.002385 -0.00159 0.000795 + 98600 281.0333 1741.0404 4321.3892 -40.448841 -360.45287 0.014 -0.002226 -0.001484 0.000742 + 98700 290.74757 -1234.0685 4321.3892 -49.45008 -380.51545 0.013 -0.002067 -0.001378 0.000689 + 98800 292.05801 -1858.0218 4321.3892 -53.071532 -385.62907 0.012 -0.001908 -0.001272 0.000636 + 98900 306.20384 -700.02073 4321.3892 -42.985251 -391.6502 0.011 -0.001749 -0.001166 0.000583 + 99000 314.17913 2954.6534 4321.3892 -22.598871 -380.34504 0.01 -0.00159 -0.00106 0.00053 + 99100 320.94419 746.97707 4321.3892 -18.762308 -384.21165 0.009 -0.001431 -0.000954 0.000477 + 99200 265.642 -1579.7174 4321.3892 -53.239438 -355.71786 0.008 -0.001272 -0.000848 0.000424 + 99300 298.6932 -2106.5675 4321.3892 -58.34969 -398.46251 0.007 -0.001113 -0.000742 0.000371 + 99400 282.78533 1351.5762 4321.3892 -50.624242 -372.62325 0.006 -0.000954 -0.000636 0.000318 + 99500 311.52857 2038.4403 4321.3892 -35.867944 -390.59601 0.005 -0.000795 -0.00053 0.000265 + 99600 336.3795 1036.3739 4321.3892 8.6247615 -374.40029 0.004 -0.000636 -0.000424 0.000212 + 99700 323.57215 928.68251 4321.3892 1.9338964 -366.50782 0.003 -0.000477 -0.000318 0.000159 + 99800 301.88645 575.49013 4321.3892 -27.205116 -370.95399 0.002 -0.000318 -0.000212 0.000106 + 99900 290.53288 -5298.4044 4321.3892 -39.574872 -370.39578 0.001 -0.000159 -0.000106 5.3e-05 + 100000 306.30913 5295.5835 4321.3892 -36.782279 -385.56713 0 -0 -0 0 +Loop time of 94.5351 on 4 procs for 100000 steps with 383 atoms + +Performance: 91.395 ns/day, 0.263 hours/ns, 1057.808 timesteps/s +95.8% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 44.582 | 49.503 | 57.234 | 71.0 | 52.36 +Bond | 7.4425 | 7.895 | 8.5567 | 15.1 | 8.35 +Kspace | 20 | 28.183 | 33.406 | 99.9 | 29.81 +Neigh | 3.0973 | 3.0977 | 3.098 | 0.0 | 3.28 +Comm | 4.1982 | 4.3504 | 4.473 | 4.7 | 4.60 +Output | 0.022301 | 0.050729 | 0.13427 | 21.4 | 0.05 +Modify | 1.0503 | 1.1103 | 1.1634 | 4.6 | 1.17 +Other | | 0.3444 | | | 0.36 + +Nlocal: 95.7500 ave 107 max 82 min +Histogram: 1 0 0 0 0 1 1 0 0 1 +Nghost: 3216.25 ave 3248 max 3173 min +Histogram: 1 0 0 0 1 0 0 0 1 1 +Neighs: 0.00000 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0.0000000 +Ave special neighs/atom = 4.7206266 +Neighbor list builds = 2966 +Dangerous builds = 0 +System init for write_data ... +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:339) + G vector (1/distance) = 0.28828504 + grid = 10 10 10 + stencil order = 5 + estimated absolute RMS force accuracy = 0.002774168 + estimated relative force accuracy = 8.3543244e-06 + using double precision FFTW3 + 3d grid and FFT values/proc = 2448 300 +Total wall time: 0:01:34 diff --git a/examples/USER/fep/C7inEthanol/fep10/log.lammps b/examples/USER/fep/C7inEthanol/fep10/log.lammps deleted file mode 100644 index fbd4a49a3e..0000000000 --- a/examples/USER/fep/C7inEthanol/fep10/log.lammps +++ /dev/null @@ -1,1125 +0,0 @@ -LAMMPS (27 Nov 2018) -# LAMMPS atomistic input script - -echo screen - orthogonal box = (-0.505141 -0.806203 -0.862753) to (15.7831 15.482 15.4255) - 4 by 2 by 2 MPI processor grid -WARNING: Pair style in data file differs from currently defined pair style (../read_data.cpp:580) - reading atoms ... - 383 atoms - reading velocities ... - 383 velocities - scanning bonds ... - 4 = max bonds/atom - scanning angles ... - 6 = max angles/atom - scanning dihedrals ... - 9 = max dihedrals/atom - scanning impropers ... - 4 = max impropers/atom - reading bonds ... - 342 bonds - reading angles ... - 562 angles - reading dihedrals ... - 534 dihedrals - reading impropers ... - 348 impropers - 4 = max # of 1-2 neighbors - 6 = max # of 1-3 neighbors - 10 = max # of special neighbors -PPPM initialization ... - using 12-bit tables for long-range coulomb (../kspace.cpp:321) - G vector (1/distance) = 0.288287 - grid = 10 10 10 - stencil order = 5 - estimated absolute RMS force accuracy = 0.00279394 - estimated relative force accuracy = 8.41388e-06 - using double precision FFTs - 3d grid and FFT values/proc = 1296 90 -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 11.5 - ghost atom cutoff = 11.5 - binsize = 5.75, bins = 3 3 3 - 3 neighbor lists, perpetual/occasional/extra = 3 0 0 - (1) pair lj/class2/coul/long, perpetual, skip from (3) - attributes: half, newton on - pair build: skip - stencil: none - bin: none - (2) pair lj/class2/coul/long/soft, perpetual, skip from (3) - attributes: half, newton on - pair build: skip - stencil: none - bin: none - (3) neighbor class addition, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d/newton - bin: standard -Per MPI rank memory allocation (min/avg/max) = 13.61 | 13.92 | 14.89 Mbytes -Step S/CPU Temp Press Volume TotEng PotEng v_lambda v_q1 v_q2 v_q3 - 0 0 301.82904 533.3184 4321.3892 -79.144423 -422.82793 1 -0.159 -0.106 0.053 - 100 799.51858 297.06821 2966.9114 4321.3892 -67.550969 -405.81346 0.999 -0.158841 -0.105894 0.052947 - 200 1111.1841 310.89475 -1076.6004 4321.3892 -32.998901 -387.00525 0.998 -0.158682 -0.105788 0.052894 - 300 1459.1789 313.65424 320.85082 4321.3892 -29.026776 -386.17527 0.997 -0.158523 -0.105682 0.052841 - 400 1415.1559 311.37233 -4525.9921 4321.3892 -43.910969 -398.46112 0.996 -0.158364 -0.105576 0.052788 - 500 1489.9869 288.38744 -1783.6133 4321.3892 -59.978436 -388.3564 0.995 -0.158205 -0.10547 0.052735 - 600 1372.2162 300.78589 2406.4287 4321.3892 -58.529306 -401.025 0.994 -0.158046 -0.105364 0.052682 - 700 1273.4802 302.48787 1188.4083 4321.3892 -19.664773 -364.09847 0.993 -0.157887 -0.105258 0.052629 - 800 1379.5701 324.19685 3525.573 4321.3892 -6.5601902 -375.71324 0.992 -0.157728 -0.105152 0.052576 - 900 1417.4117 302.20264 580.80929 4321.3892 -31.492626 -375.60153 0.991 -0.157569 -0.105046 0.052523 - 1000 1423.0943 288.09813 -3390.5518 4321.3892 -50.795041 -378.84358 0.99 -0.15741 -0.10494 0.05247 - 1100 1339.6567 279.41478 -1585.8135 4321.3892 -65.305421 -383.46649 0.989 -0.157251 -0.104834 0.052417 - 1200 1283.0804 297.57659 -5628.1846 4321.3892 -61.457533 -400.2989 0.988 -0.157092 -0.104728 0.052364 - 1300 1374.8154 302.95867 2800.3971 4321.3892 -25.223933 -370.19371 0.987 -0.156933 -0.104622 0.052311 - 1400 1548.7979 314.63757 169.32405 4321.3892 -9.2461401 -367.51433 0.986 -0.156774 -0.104516 0.052258 - 1500 1543.4384 302.78598 2667.3171 4321.3892 -28.872419 -373.64556 0.985 -0.156615 -0.10441 0.052205 - 1600 1505.9924 307.4754 -3144.1719 4321.3892 -42.805804 -392.91864 0.984 -0.156456 -0.104304 0.052152 - 1700 1519.2347 291.11376 -51.878589 4321.3892 -44.622256 -376.1046 0.983 -0.156297 -0.104198 0.052099 - 1800 1442.3107 297.91891 1568.4932 4321.3892 -38.314165 -377.54533 0.982 -0.156138 -0.104092 0.052046 - 1900 1416.7513 299.44141 -3439.0539 4321.3892 -34.396006 -375.36079 0.981 -0.155979 -0.103986 0.051993 - 2000 1320.1308 311.55135 -4036.9906 4321.3892 -38.635681 -393.38969 0.98 -0.15582 -0.10388 0.05194 - 2100 1352.1874 294.77184 1722.2251 4321.3892 -52.682147 -388.32983 0.979 -0.155661 -0.103774 0.051887 - 2200 1398.9382 275.77965 -798.41267 4321.3892 -87.333361 -401.35522 0.978 -0.155502 -0.103668 0.051834 - 2300 1401.8526 288.31697 1440.4268 4321.3892 -95.443884 -423.7416 0.977 -0.155343 -0.103562 0.051781 - 2400 1410.2793 300.6133 1047.3407 4321.3892 -67.450573 -409.74975 0.976 -0.155184 -0.103456 0.051728 - 2500 1342.2665 304.4924 4512.7456 4321.3892 -46.485002 -393.20119 0.975 -0.155025 -0.10335 0.051675 - 2600 1399.6709 304.59021 -1440.2459 4321.3892 -41.296463 -388.12403 0.974 -0.154866 -0.103244 0.051622 - 2700 1393.5595 307.63992 1801.3517 4321.3892 -35.974699 -386.27487 0.973 -0.154707 -0.103138 0.051569 - 2800 1416.1276 301.99824 680.3111 4321.3892 -37.283922 -381.16009 0.972 -0.154548 -0.103032 0.051516 - 2900 1467.076 290.21584 -655.51621 4321.3892 -55.113989 -385.5739 0.971 -0.154389 -0.102926 0.051463 - 3000 1507.7721 284.82664 2047.2406 4321.3892 -81.291143 -405.61453 0.97 -0.15423 -0.10282 0.05141 - 3100 1470.3382 285.07726 -4149.6477 4321.3892 -85.012313 -409.62108 0.969 -0.154071 -0.102714 0.051357 - 3200 1514.1911 299.64651 1428.5333 4321.3892 -52.958903 -394.15722 0.968 -0.153912 -0.102608 0.051304 - 3300 1511.3429 311.60785 36.886282 4321.3892 -40.626937 -395.44527 0.967 -0.153753 -0.102502 0.051251 - 3400 1570.8737 299.11947 3828.1184 4321.3892 -43.612199 -384.2104 0.966 -0.153594 -0.102396 0.051198 - 3500 1588.4825 297.08441 2021.8438 4321.3892 -52.83333 -391.11427 0.965 -0.153435 -0.10229 0.051145 - 3600 1514.3641 294.38448 510.47993 4321.3892 -76.148011 -411.35462 0.964 -0.153276 -0.102184 0.051092 - 3700 1579.6325 267.42535 1976.3472 4321.3892 -92.292608 -396.80168 0.963 -0.153117 -0.102078 0.051039 - 3800 1579.4417 305.93263 -2594.8587 4321.3892 -60.46367 -408.8198 0.962 -0.152958 -0.101972 0.050986 - 3900 1556.0604 295.41636 -2413.3469 4321.3892 -39.598538 -375.98011 0.961 -0.152799 -0.101866 0.050933 - 4000 1480.4195 291.39244 23.97447 4321.3892 -39.171532 -370.9712 0.96 -0.15264 -0.10176 0.05088 - 4100 1427.5893 302.95007 -136.92129 4321.3892 -61.300632 -406.26062 0.959 -0.152481 -0.101654 0.050827 - 4200 1507.0531 290.0336 -1924.0805 4321.3892 -78.49136 -408.74376 0.958 -0.152322 -0.101548 0.050774 - 4300 1530.443 301.52983 1346.5118 4321.3892 -65.981817 -409.32462 0.957 -0.152163 -0.101442 0.050721 - 4400 1522.4039 296.09695 2033.2832 4321.3892 -38.949103 -376.10565 0.956 -0.152004 -0.101336 0.050668 - 4500 1469.3288 299.67261 -2870.5264 4321.3892 -36.881907 -378.10995 0.955 -0.151845 -0.10123 0.050615 - 4600 1476.1078 317.35258 -43.577562 4321.3892 -46.136233 -407.49591 0.954 -0.151686 -0.101124 0.050562 - 4700 1521.8164 285.69675 -2599.4101 4321.3892 -67.71719 -393.03135 0.953 -0.151527 -0.101018 0.050509 - 4800 1567.0075 297.89711 -3002.7695 4321.3892 -82.138424 -421.34476 0.952 -0.151368 -0.100912 0.050456 - 4900 1603.8725 292.54174 392.88991 4321.3892 -77.729344 -410.83769 0.951 -0.151209 -0.100806 0.050403 - 5000 1596.5842 324.83308 522.49599 4321.3892 -37.736703 -407.6142 0.95 -0.15105 -0.1007 0.05035 - 5100 1606.1392 312.9193 -878.4909 4321.3892 -35.650262 -391.96191 0.949 -0.150891 -0.100594 0.050297 - 5200 1596.9711 301.10369 4932.6479 4321.3892 -53.77998 -396.63755 0.948 -0.150732 -0.100488 0.050244 - 5300 1465.77 299.48781 -279.78852 4321.3892 -74.767934 -415.78555 0.947 -0.150573 -0.100382 0.050191 - 5400 1373.2951 283.80778 -213.42159 4321.3892 -98.619463 -421.78271 0.946 -0.150414 -0.100276 0.050138 - 5500 1420.5231 264.12997 -2228.6488 4321.3892 -130.10614 -430.86286 0.945 -0.150255 -0.10017 0.050085 - 5600 1515.9938 266.04428 -2171.6706 4321.3892 -108.55638 -411.49288 0.944 -0.150096 -0.100064 0.050032 - 5700 1549.72 276.23021 1058.2904 4321.3892 -77.55162 -392.08652 0.943 -0.149937 -0.099958 0.049979 - 5800 1522.7747 296.33023 2834.8108 4321.3892 -52.620617 -390.0428 0.942 -0.149778 -0.099852 0.049926 - 5900 1501.6416 310.56588 2024.1237 4321.3892 -35.466522 -389.0984 0.941 -0.149619 -0.099746 0.049873 - 6000 1518.1573 305.31866 90.498107 4321.3892 -37.024388 -384.68142 0.94 -0.14946 -0.09964 0.04982 - 6100 1492.5011 298.08903 1653.7952 4321.3892 -59.680839 -399.1057 0.939 -0.149301 -0.099534 0.049767 - 6200 1441.766 282.17236 -1566.1626 4321.3892 -77.565829 -398.86687 0.938 -0.149142 -0.099428 0.049714 - 6300 1425.2832 297.96681 -2194.5697 4321.3892 -58.623811 -397.90951 0.937 -0.148983 -0.099322 0.049661 - 6400 1555.6883 320.41355 286.39321 4321.3892 -19.662831 -384.50795 0.936 -0.148824 -0.099216 0.049608 - 6500 1569.0293 301.95644 -1411.1846 4321.3892 -24.09389 -367.92246 0.935 -0.148665 -0.09911 0.049555 - 6600 1459.2486 303.94603 428.05651 4321.3892 -48.559803 -394.65386 0.934 -0.148506 -0.099004 0.049502 - 6700 1407.3379 307.53794 1933.383 4321.3892 -65.054887 -415.23894 0.933 -0.148347 -0.098898 0.049449 - 6800 1396.4378 283.43758 -1552.7689 4321.3892 -67.772351 -390.51406 0.932 -0.148188 -0.098792 0.049396 - 6900 1312.334 294.20856 -86.309891 4321.3892 -60.748487 -395.75478 0.931 -0.148029 -0.098686 0.049343 - 7000 1328.9804 309.35057 -1620.5208 4321.3892 -35.894847 -388.14288 0.93 -0.14787 -0.09858 0.04929 - 7100 1271.3608 307.56399 -1880.8175 4321.3892 -18.413736 -368.62745 0.929 -0.147711 -0.098474 0.049237 - 7200 1280.4326 306.93914 -851.36608 4321.3892 -46.917022 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1301.4401 298.3591 874.50137 4321.3892 -36.267669 -376.00006 0.469 -0.074571 -0.049714 0.024857 - 53200 1194.2299 304.62451 443.09349 4321.3892 -41.406171 -388.27279 0.468 -0.074412 -0.049608 0.024804 - 53300 1078.5137 289.10101 -1694.3644 4321.3892 -53.462733 -382.65322 0.467 -0.074253 -0.049502 0.024751 - 53400 975.86977 286.54722 -3539.0069 4321.3892 -71.271015 -397.55358 0.466 -0.074094 -0.049396 0.024698 - 53500 959.49349 303.20206 -1291.2465 4321.3892 -73.336426 -418.58335 0.465 -0.073935 -0.04929 0.024645 - 53600 920.7777 290.37014 -2655.2311 4321.3892 -38.807134 -369.44274 0.464 -0.073776 -0.049184 0.024592 - 53700 976.82157 293.41989 -1399.6079 4321.3892 -19.936491 -354.04476 0.463 -0.073617 -0.049078 0.024539 - 53800 1030.7161 302.54199 -1025.0449 4321.3892 -19.704238 -364.19955 0.462 -0.073458 -0.048972 0.024486 - 53900 1136.5003 304.06411 1396.2856 4321.3892 -32.567052 -378.79556 0.461 -0.073299 -0.048866 0.024433 - 54000 1164.3246 284.16561 -1104.8147 4321.3892 -70.201716 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87500 1596.0198 306.43195 797.01551 4321.3892 -10.230327 -359.15503 0.125 -0.019875 -0.01325 0.006625 - 87600 1450.7093 304.7586 1626.0778 4321.3892 -6.3732385 -353.39254 0.124 -0.019716 -0.013144 0.006572 - 87700 1415.2106 291.058 -953.75664 4321.3892 -23.216285 -354.63513 0.123 -0.019557 -0.013038 0.006519 - 87800 1445.3284 285.90679 976.87228 4321.3892 -42.981836 -368.53516 0.122 -0.019398 -0.012932 0.006466 - 87900 1523.2558 289.8413 -4435.6774 4321.3892 -57.430261 -387.46369 0.121 -0.019239 -0.012826 0.006413 - 88000 1509.6204 288.59892 -1449.3486 4321.3892 -72.767517 -401.38628 0.12 -0.01908 -0.01272 0.00636 - 88100 1408.0737 284.61042 -1059.2374 4321.3892 -56.016484 -380.09367 0.119 -0.018921 -0.012614 0.006307 - 88200 1355.9956 314.43486 -1853.4579 4321.3892 -23.705049 -381.74241 0.118 -0.018762 -0.012508 0.006254 - 88300 1328.7498 305.56713 -135.24607 4321.3892 -16.524549 -364.4645 0.117 -0.018603 -0.012402 0.006201 - 88400 1239.3023 315.98318 -186.9089 4321.3892 -28.046787 -387.84718 0.116 -0.018444 -0.012296 0.006148 - 88500 1243.9561 298.45032 1741.3549 4321.3892 -60.016345 -399.85261 0.115 -0.018285 -0.01219 0.006095 - 88600 1258.9514 297.61301 -4225.5756 4321.3892 -66.072188 -404.95503 0.114 -0.018126 -0.012084 0.006042 - 88700 1315.4982 289.00506 1215.6792 4321.3892 -49.522711 -378.60394 0.113 -0.017967 -0.011978 0.005989 - 88800 1435.7808 293.59719 1698.5992 4321.3892 -38.812003 -373.12215 0.112 -0.017808 -0.011872 0.005936 - 88900 1470.7317 303.5843 1770.3693 4321.3892 -33.651716 -379.33388 0.111 -0.017649 -0.011766 0.005883 - 89000 1543.6925 295.31125 1312.9362 4321.3892 -38.556637 -374.81853 0.11 -0.01749 -0.01166 0.00583 - 89100 1597.4749 296.32166 266.13031 4321.3892 -69.252426 -406.66484 0.109 -0.017331 -0.011554 0.005777 - 89200 1529.9928 282.70874 -3419.0259 4321.3892 -82.244854 -404.15665 0.108 -0.017172 -0.011448 0.005724 - 89300 1413.5482 295.32175 -2385.1943 4321.3892 -58.169723 -394.44358 0.107 -0.017013 -0.011342 0.005671 - 89400 1468.0646 302.66304 1172.214 4321.3892 -51.469847 -396.103 0.106 -0.016854 -0.011236 0.005618 - 89500 1309.5731 307.60977 1483.3447 4321.3892 -39.603523 -389.86937 0.105 -0.016695 -0.01113 0.005565 - 89600 1352.0734 319.20595 -1624.0548 4321.3892 -16.860964 -380.33102 0.104 -0.016536 -0.011024 0.005512 - 89700 1287.7979 313.79943 -8.9568138 4321.3892 -15.221169 -372.53499 0.103 -0.016377 -0.010918 0.005459 - 89800 1257.6385 305.59004 1285.9128 4321.3892 -61.666783 -409.63282 0.102 -0.016218 -0.010812 0.005406 - 89900 1132.5849 301.94285 43.825153 4321.3892 -67.546348 -411.35945 0.101 -0.016059 -0.010706 0.005353 - 90000 984.07686 301.46766 -875.62248 4321.3892 -58.86197 -402.13398 0.1 -0.0159 -0.0106 0.0053 - 90100 1011.4462 284.56671 -582.90569 4321.3892 -36.466325 -360.49374 0.099 -0.015741 -0.010494 0.005247 - 90200 1211.5077 301.93537 2401.3671 4321.3892 -13.396189 -357.20077 0.098 -0.015582 -0.010388 0.005194 - 90300 1216.3882 307.10344 -4904.2343 4321.3892 -16.538657 -366.22796 0.097 -0.015423 -0.010282 0.005141 - 90400 1377.6512 301.23359 -1847.5685 4321.3892 -58.260523 -401.266 0.096 -0.015264 -0.010176 0.005088 - 90500 1371.9352 288.8348 1897.7369 4321.3892 -73.433661 -402.32102 0.095 -0.015105 -0.01007 0.005035 - 90600 1172.8524 294.94948 -1223.4496 4321.3892 -54.747146 -390.59711 0.094 -0.014946 -0.009964 0.004982 - 90700 1049.6449 304.75869 491.81214 4321.3892 -32.483415 -379.50282 0.093 -0.014787 -0.009858 0.004929 - 90800 1088.5448 312.11022 -92.527225 4321.3892 -14.727062 -370.11743 0.092 -0.014628 -0.009752 0.004876 - 90900 1169.7241 314.93574 -2223.9697 4321.3892 -3.1788972 -361.7866 0.091 -0.014469 -0.009646 0.004823 - 91000 1256.2556 295.5836 -2707.3016 4321.3892 -19.207214 -355.77922 0.09 -0.01431 -0.00954 0.00477 - 91100 1132.3002 284.14469 -6023.7201 4321.3892 -53.764775 -377.31165 0.089 -0.014151 -0.009434 0.004717 - 91200 1293.3931 287.66353 6150.766 4321.3892 -43.173588 -370.72726 0.088 -0.013992 -0.009328 0.004664 - 91300 1336.8356 314.97898 -1327.131 4321.3892 -25.333246 -383.99018 0.087 -0.013833 -0.009222 0.004611 - 91400 1289.2974 303.31879 3138.2432 4321.3892 -29.501306 -374.88114 0.086 -0.013674 -0.009116 0.004558 - 91500 1307.7006 282.75736 -1380.4769 4321.3892 -49.448632 -371.41579 0.085 -0.013515 -0.00901 0.004505 - 91600 1269.0586 283.29722 -1951.6655 4321.3892 -84.343844 -406.92573 0.084 -0.013356 -0.008904 0.004452 - 91700 1144.9321 289.77029 974.6449 4321.3892 -75.621497 -405.57407 0.083 -0.013197 -0.008798 0.004399 - 91800 1085.0704 296.98697 -4825.7121 4321.3892 -46.671488 -384.84148 0.082 -0.013038 -0.008692 0.004346 - 91900 1160.6722 297.70607 323.7418 4321.3892 -37.504047 -376.49285 0.081 -0.012879 -0.008586 0.004293 - 92000 1168.8859 305.08167 -2096.4485 4321.3892 -43.171767 -390.55894 0.08 -0.01272 -0.00848 0.00424 - 92100 1228.4777 286.00549 -806.12564 4321.3892 -47.22354 -372.88925 0.079 -0.012561 -0.008374 0.004187 - 92200 1372.4036 291.3722 43.696211 4321.3892 -39.431795 -371.20841 0.078 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700.04289 4321.3892 -64.633436 -394.20243 0.068 -0.010812 -0.007208 0.003604 - 93300 1041.2651 292.0048 2394.1531 4321.3892 -51.57702 -384.07396 0.067 -0.010653 -0.007102 0.003551 - 93400 1053.6668 306.64253 1258.8092 4321.3892 -16.267508 -365.43199 0.066 -0.010494 -0.006996 0.003498 - 93500 1128.6811 309.42525 -2607.9261 4321.3892 -23.331773 -375.66484 0.065 -0.010335 -0.00689 0.003445 - 93600 1139.317 292.99169 -774.0168 4321.3892 -37.333014 -370.95369 0.064 -0.010176 -0.006784 0.003392 - 93700 1370.9087 290.86283 1786.595 4321.3892 -45.640938 -376.83756 0.063 -0.010017 -0.006678 0.003339 - 93800 1277.8603 318.07879 -422.91954 4321.3892 -46.284829 -408.47143 0.062 -0.009858 -0.006572 0.003286 - 93900 1121.6075 304.32679 5.9451702 4321.3892 -49.580127 -396.10774 0.061 -0.009699 -0.006466 0.003233 - 94000 1006.7719 283.12544 -733.87123 4321.3892 -46.292757 -368.67904 0.06 -0.00954 -0.00636 0.00318 - 94100 935.98726 309.35995 -2763.6937 4321.3892 -16.012954 -368.27167 0.059 -0.009381 -0.006254 0.003127 - 94200 920.27928 321.35685 4355.0455 4321.3892 9.3724178 -356.54681 0.058 -0.009222 -0.006148 0.003074 - 94300 967.97595 312.78817 2348.5812 4321.3892 -20.00037 -376.1627 0.057 -0.009063 -0.006042 0.003021 - 94400 1018.827 296.12119 -3374.9334 4321.3892 -32.84738 -370.03153 0.056 -0.008904 -0.005936 0.002968 - 94500 1021.8044 296.02242 1733.7546 4321.3892 -42.175723 -379.24741 0.055 -0.008745 -0.00583 0.002915 - 94600 1061.8865 291.58691 -3637.6907 4321.3892 -49.67462 -381.69572 0.054 -0.008586 -0.005724 0.002862 - 94700 1117.3251 299.85297 3597.4653 4321.3892 -57.409636 -398.84305 0.053 -0.008427 -0.005618 0.002809 - 94800 1131.5391 283.00102 3677.9322 4321.3892 -51.928185 -374.1728 0.052 -0.008268 -0.005512 0.002756 - 94900 1237.6831 305.71843 -1190.4296 4321.3892 -21.13139 -369.24363 0.051 -0.008109 -0.005406 0.002703 - 95000 1323.5844 308.04416 1255.5563 4321.3892 -7.0314362 -357.79191 0.05 -0.00795 -0.0053 0.00265 - 95100 1298.9324 314.70594 812.32969 4321.3892 -15.803668 -374.1497 0.049 -0.007791 -0.005194 0.002597 - 95200 1292.7408 299.68997 4369.0866 4321.3892 -48.802563 -390.05037 0.048 -0.007632 -0.005088 0.002544 - 95300 1313.8364 307.27814 -2352.9934 4321.3892 -54.373095 -404.26132 0.047 -0.007473 -0.004982 0.002491 - 95400 1201.8365 298.47877 -2718.7005 4321.3892 -45.986629 -385.85528 0.046 -0.007314 -0.004876 0.002438 - 95500 1103.6045 306.69668 -741.22716 4321.3892 -37.949989 -387.17613 0.045 -0.007155 -0.00477 0.002385 - 95600 1035.5871 286.79853 -1438.1728 4321.3892 -27.503416 -354.07213 0.044 -0.006996 -0.004664 0.002332 - 95700 1013.5068 320.48771 -5332.312 4321.3892 1.4199032 -363.50966 0.043 -0.006837 -0.004558 0.002279 - 95800 962.97959 304.6672 4340.0573 4321.3892 -20.784782 -367.70001 0.042 -0.006678 -0.004452 0.002226 - 95900 994.9843 299.96049 1484.318 4321.3892 -52.16709 -393.72294 0.041 -0.006519 -0.004346 0.002173 - 96000 1050.3279 294.67736 1439.7438 4321.3892 -48.622496 -384.1626 0.04 -0.00636 -0.00424 0.00212 - 96100 1088.3112 304.24734 -1088.2219 4321.3892 -36.639733 -383.07688 0.039 -0.006201 -0.004134 0.002067 - 96200 1132.9303 303.40913 326.74855 4321.3892 -18.241844 -363.72455 0.038 -0.006042 -0.004028 0.002014 - 96300 1230.6357 299.38135 -2205.1375 4321.3892 -14.056249 -354.95264 0.037 -0.005883 -0.003922 0.001961 - 96400 1209.7709 301.6218 130.93366 4321.3892 -45.370521 -388.81805 0.036 -0.005724 -0.003816 0.001908 - 96500 1204.9443 292.54592 -682.29661 4321.3892 -62.29541 -395.4085 0.035 -0.005565 -0.00371 0.001855 - 96600 1289.3438 300.5615 -174.9403 4321.3892 -57.725164 -399.96536 0.034 -0.005406 -0.003604 0.001802 - 96700 1338.818 308.2797 -1794.2828 4321.3892 -28.915577 -379.94425 0.033 -0.005247 -0.003498 0.001749 - 96800 1359.4009 305.91475 1486.7387 4321.3892 -8.4642777 -356.80006 0.032 -0.005088 -0.003392 0.001696 - 96900 1407.6407 306.58372 544.53377 4321.3892 -25.698784 -374.79629 0.031 -0.004929 -0.003286 0.001643 - 97000 1385.4966 288.17608 2812.0548 4321.3892 -36.040522 -364.17782 0.03 -0.00477 -0.00318 0.00159 - 97100 1184.017 311.13508 3386.5961 4321.3892 -35.636018 -389.91602 0.029 -0.004611 -0.003074 0.001537 - 97200 1052.5132 302.83751 -450.40793 4321.3892 -48.013358 -392.84518 0.028 -0.004452 -0.002968 0.001484 - 97300 936.51847 296.05186 2250.9701 4321.3892 -65.08671 -402.19191 0.027 -0.004293 -0.002862 0.001431 - 97400 879.09894 281.15562 204.89405 4321.3892 -79.023788 -399.1671 0.026 -0.004134 -0.002756 0.001378 - 97500 868.33473 269.68695 -3949.5957 4321.3892 -90.496345 -397.58063 0.025 -0.003975 -0.00265 0.001325 - 97600 915.76128 283.95639 441.03454 4321.3892 -55.42154 -378.754 0.024 -0.003816 -0.002544 0.001272 - 97700 896.34506 289.78136 -6167.1083 4321.3892 -37.414959 -367.38014 0.023 -0.003657 -0.002438 0.001219 - 97800 923.57325 298.24796 -2426.5007 4321.3892 -29.79808 -369.40392 0.022 -0.003498 -0.002332 0.001166 - 97900 939.86442 304.1769 -769.76822 4321.3892 -28.013008 -374.36994 0.021 -0.003339 -0.002226 0.001113 - 98000 965.49764 315.25564 4166.1952 4321.3892 -55.957081 -414.92904 0.02 -0.00318 -0.00212 0.00106 - 98100 1078.2676 307.26587 -1181.6991 4321.3892 -78.786952 -428.6612 0.019 -0.003021 -0.002014 0.001007 - 98200 1247.6092 289.07166 202.07604 4321.3892 -73.395206 -402.55228 0.018 -0.002862 -0.001908 0.000954 - 98300 1200.7015 285.31381 -2299.6769 4321.3892 -45.2464 -370.12452 0.017 -0.002703 -0.001802 0.000901 - 98400 1085.8992 311.10198 -3232.7903 4321.3892 -33.607942 -387.85026 0.016 -0.002544 -0.001696 0.000848 - 98500 1091.9796 292.79852 -1965.1408 4321.3892 -38.555567 -371.95629 0.015 -0.002385 -0.00159 0.000795 - 98600 1144.6557 290.76805 -4137.567 4321.3892 -50.778851 -381.86754 0.014 -0.002226 -0.001484 0.000742 - 98700 1170.8695 283.83023 2206.1755 4321.3892 -58.562343 -381.75115 0.013 -0.002067 -0.001378 0.000689 - 98800 1193.8331 287.40594 1967.1514 4321.3892 -74.339987 -401.60034 0.012 -0.001908 -0.001272 0.000636 - 98900 1230.3623 289.38887 -1622.2824 4321.3892 -78.82881 -408.34707 0.011 -0.001749 -0.001166 0.000583 - 99000 1266.8669 310.73931 4085.1571 4321.3892 -53.129655 -406.95901 0.01 -0.00159 -0.00106 0.00053 - 99100 1251.781 306.15188 1860.7013 4321.3892 -29.112509 -377.71829 0.009 -0.001431 -0.000954 0.000477 - 99200 1152.1594 314.46538 -138.58309 4321.3892 -26.023578 -384.09569 0.008 -0.001272 -0.000848 0.000424 - 99300 1195.7914 294.0181 2065.5118 4321.3892 -49.077056 -383.86648 0.007 -0.001113 -0.000742 0.000371 - 99400 1266.2656 287.47157 -2921.4005 4321.3892 -65.534324 -392.86941 0.006 -0.000954 -0.000636 0.000318 - 99500 1269.4126 292.64019 -2312.8277 4321.3892 -58.326345 -391.54679 0.005 -0.000795 -0.00053 0.000265 - 99600 1296.8191 302.22068 2864.3077 4321.3892 -44.992409 -389.12186 0.004 -0.000636 -0.000424 0.000212 - 99700 1410.231 300.25576 552.56231 4321.3892 -32.773166 -374.66523 0.003 -0.000477 -0.000318 0.000159 - 99800 1435.524 336.9684 -1254.1072 4321.3892 -4.899367 -388.59499 0.002 -0.000318 -0.000212 0.000106 - 99900 1433.3697 319.25818 3463.0802 4321.3892 8.0883629 -355.44117 0.001 -0.000159 -0.000106 5.3e-05 - 100000 1318.7622 291.43698 -2961.7602 4321.3892 -27.295831 -359.14621 0 -0 -0 0 -Loop time of 78.283 on 16 procs for 100000 steps with 383 atoms - -Performance: 110.369 ns/day, 0.217 hours/ns, 1277.417 timesteps/s -94.1% CPU use with 16 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 15.43 | 19.194 | 29.637 | 81.5 | 24.52 -Bond | 3.2625 | 3.4917 | 4.0461 | 11.0 | 4.46 -Kspace | 29.911 | 40.821 | 44.717 | 57.6 | 52.14 -Neigh | 0.96168 | 0.96819 | 0.97633 | 0.5 | 1.24 -Comm | 10.348 | 10.581 | 10.846 | 4.3 | 13.52 -Output | 0.030217 | 0.031298 | 0.040418 | 1.3 | 0.04 -Modify | 1.8451 | 1.9233 | 1.9863 | 3.6 | 2.46 -Other | | 1.273 | | | 1.63 - -Nlocal: 23.9375 ave 37 max 16 min -Histogram: 3 3 2 2 1 2 0 1 1 1 -Nghost: 2317.44 ave 2369 max 2273 min -Histogram: 3 3 1 1 0 1 2 1 2 2 -Neighs: 5966.62 ave 8863 max 4086 min -Histogram: 4 2 2 0 2 1 2 1 0 2 - -Total # of neighbors = 95466 -Ave neighs/atom = 249.258 -Ave special neighs/atom = 4.72063 -Neighbor list builds = 3058 -Dangerous builds = 0 -PPPM initialization ... - using 12-bit tables for long-range coulomb (../kspace.cpp:321) - G vector (1/distance) = 0.288285 - grid = 10 10 10 - stencil order = 5 - estimated absolute RMS force accuracy = 0.00277417 - estimated relative force accuracy = 8.35432e-06 - using double precision FFTs - 3d grid and FFT values/proc = 1296 90 -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 11.5 - ghost atom cutoff = 11.5 - binsize = 5.75, bins = 3 3 3 - 3 neighbor lists, perpetual/occasional/extra = 3 0 0 - (1) pair lj/class2/coul/long, perpetual, skip from (3) - attributes: half, newton on - pair build: skip - stencil: none - bin: none - (2) pair lj/class2/coul/long/soft, perpetual, skip from (3) - attributes: half, newton on - pair build: skip - stencil: none - bin: none - (3) neighbor class addition, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d/newton - bin: standard -Total wall time: 0:01:18 From 404d46c5b693d52d5b90af3b7ed611d90797d0c6 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 3 Mar 2021 05:37:41 -0500 Subject: [PATCH 062/249] add missing keyword to list --- doc/src/create_box.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/src/create_box.rst b/doc/src/create_box.rst index d179e3f673..9b7b5a1a65 100644 --- a/doc/src/create_box.rst +++ b/doc/src/create_box.rst @@ -13,7 +13,7 @@ Syntax * N = # of atom types to use in this simulation * region-ID = ID of region to use as simulation domain * zero or more keyword/value pairs may be appended -* keyword = *bond/types* or *angle/types* or *dihedral/types* or *improper/types* or *extra/bond/per/atom* or *extra/angle/per/atom* or *extra/dihedral/per/atom* or *extra/improper/per/atom* +* keyword = *bond/types* or *angle/types* or *dihedral/types* or *improper/types* or *extra/bond/per/atom* or *extra/angle/per/atom* or *extra/dihedral/per/atom* or *extra/improper/per/atom* or *extra/special/per/atom* .. parsed-literal:: From f02b0cf09b139e7338d3b17305262b062418b335 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 3 Mar 2021 06:05:25 -0500 Subject: [PATCH 063/249] review error messages for Coords, Types, Molecules, and Fragments sections --- src/molecule.cpp | 53 +++++++++++++++++++++++++++++------------------- 1 file changed, 32 insertions(+), 21 deletions(-) diff --git a/src/molecule.cpp b/src/molecule.cpp index 1b0601c839..d2c5f6f0fe 100644 --- a/src/molecule.cpp +++ b/src/molecule.cpp @@ -703,16 +703,18 @@ void Molecule::coords(char *line) } } catch (TokenizerException &e) { error->one(FLERR,fmt::format("Invalid line in Coords section of " - "molecule file: {}. {}",e.what(),line)); + "molecule file: {}.\n {}",e.what(),line)); } for (int i = 0; i < natoms; i++) - if (count[i] == 0) error->all(FLERR,"Invalid Coords section in molecule file"); + if (count[i] == 0) error->all(FLERR,fmt::format("Atom {} missing in Coords " + "section of molecule file",i+1)); if (domain->dimension == 2) { for (int i = 0; i < natoms; i++) if (x[i][2] != 0.0) - error->all(FLERR,"Molecule file z coord must be 0.0 for 2d"); + error->all(FLERR,fmt::format("Z coord in molecule file for atom {} " + "must be 0.0 for 2d-simulation.",i+1)); } } @@ -735,22 +737,23 @@ void Molecule::types(char *line) int iatom = values.next_int() - 1; if (iatom < 0 || iatom >= natoms) - error->one(FLERR,"Invalid Types section in molecule file"); + error->one(FLERR,"Invalid atom index in Types section of molecule file"); count[iatom]++; type[iatom] = values.next_int(); type[iatom] += toffset; } } catch (TokenizerException &e) { error->one(FLERR, fmt::format("Invalid line in Types section of " - "molecule file: {}. {}", e.what(),line)); + "molecule file: {}.\n {}", e.what(),line)); } for (int i = 0; i < natoms; i++) { if (count[i] == 0) error->all(FLERR,fmt::format("Atom {} missing in Types " - "section of molecule file",i)); + "section of molecule file",i+1)); if ((type[i] <= 0) || (domain->box_exist && (type[i] > atom->ntypes))) - error->all(FLERR,fmt::format("Invalid atom type {} in molecule file",type[i])); + error->all(FLERR,fmt::format("Invalid atom type {} for atom {} " + "in molecule file",type[i],i+1)); ntypes = MAX(ntypes,type[i]); } @@ -768,25 +771,30 @@ void Molecule::molecules(char *line) for (int i = 0; i < natoms; i++) { readline(line); ValueTokenizer values(utils::trim_comment(line)); - if (values.count() != 2) error->one(FLERR,"Invalid Molecules section in molecule file"); + if (values.count() != 2) + error->one(FLERR,fmt::format("Invalid line in Molecules section of " + "molecule file: {}",line)); int iatom = values.next_int() - 1; - if (iatom < 0 || iatom >= natoms) error->one(FLERR,"Invalid Molecules section in molecule file"); + if (iatom < 0 || iatom >= natoms) + error->one(FLERR,"Invalid atom index in Molecules section of molecule file"); count[iatom]++; molecule[iatom] = values.next_tagint(); // molecule[iatom] += moffset; // placeholder for possible molecule offset } } catch (TokenizerException &e) { - error->one(FLERR, fmt::format("Invalid Molecules section in molecule file\n" - "{}", e.what())); + error->one(FLERR, fmt::format("Invalid line in Molecules section of " + "molecule file: {}.\n {}", e.what(), line)); } for (int i = 0; i < natoms; i++) - if (count[i] == 0) error->all(FLERR,"Invalid Molecules section in molecule file"); + if (count[i] == 0) error->all(FLERR,fmt::format("Atom {} missing in Molecules " + "section of molecule file",i+1)); for (int i = 0; i < natoms; i++) - if (molecule[i] <= 0) - error->all(FLERR,"Invalid molecule ID in molecule file"); + if (molecule[i] < 0) + error->all(FLERR,fmt::format("Invalid molecule ID {} for atom {} " + "in molecule file",molecule[i],i+1)); for (int i = 0; i < natoms; i++) nmolecules = MAX(nmolecules,molecule[i]); @@ -805,20 +813,23 @@ void Molecule::fragments(char *line) ValueTokenizer values(utils::trim_comment(line)); if ((int)values.count() > natoms+1) - error->one(FLERR,"Invalid atom ID in Fragments section of molecule file"); + error->one(FLERR,"Too many atoms per fragment in Fragments " + "section of molecule file"); fragmentnames[i] = values.next_string(); while (values.has_next()) { - int atomID = values.next_int(); - if (atomID <= 0 || atomID > natoms) - error->one(FLERR,"Invalid atom ID in Fragments section of molecule file"); - fragmentmask[i][atomID-1] = 1; + int iatom = values.next_int()-1; + if (iatom < 0 || iatom >= natoms) + error->one(FLERR,fmt::format("Invalid atom ID {} for fragment {} in " + "Fragments section of molecule file", + iatom+1, fragmentnames[i])); + fragmentmask[i][iatom] = 1; } } } catch (TokenizerException &e) { - error->one(FLERR, fmt::format("Invalid atom ID in Fragments section of molecule file\n" - "{}", e.what())); + error->one(FLERR, fmt::format("Invalid atom ID in Fragments section of " + "molecule file: {}.\n {}", e.what(),line)); } } From 2db78823a03094cf81eeea60bd6615b9567bc04e Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 3 Mar 2021 08:43:23 -0500 Subject: [PATCH 064/249] open() method not really needed. --- src/molecule.cpp | 23 ++++++++--------------- src/molecule.h | 1 - 2 files changed, 8 insertions(+), 16 deletions(-) diff --git a/src/molecule.cpp b/src/molecule.cpp index d2c5f6f0fe..8e067937b0 100644 --- a/src/molecule.cpp +++ b/src/molecule.cpp @@ -125,16 +125,21 @@ Molecule::Molecule(LAMMPS *lmp, int narg, char **arg, int &index) : initialize(); - // scan file for sizes of all fields and allocate them + // scan file for sizes of all fields and allocate storage for them - if (me == 0) open(arg[ifile]); + if (me == 0) { + fp = fopen(arg[ifile],"r"); + if (fp == nullptr) + error->one(FLERR,fmt::format("Cannot open molecule file {}: {}", + arg[ifile], utils::getsyserror())); + } read(0); if (me == 0) fclose(fp); allocate(); // read file again to populate all fields - if (me == 0) open(arg[ifile]); + if (me == 0) fp = fopen(arg[ifile],"r"); read(1); if (me == 0) fclose(fp); @@ -1962,18 +1967,6 @@ void Molecule::deallocate() memory->destroy(dbodyparams); } -/* ---------------------------------------------------------------------- - open molecule file -------------------------------------------------------------------------- */ - -void Molecule::open(char *file) -{ - fp = fopen(file,"r"); - if (fp == nullptr) - error->one(FLERR,fmt::format("Cannot open molecule file {}: {}", - file, utils::getsyserror())); -} - /* ---------------------------------------------------------------------- read and bcast a line ------------------------------------------------------------------------- */ diff --git a/src/molecule.h b/src/molecule.h index f744a438bc..00b2b123a0 100644 --- a/src/molecule.h +++ b/src/molecule.h @@ -161,7 +161,6 @@ class Molecule : protected Pointers { void allocate(); void deallocate(); - void open(char *); void readline(char *); std::string parse_keyword(int, char *); void skip_lines(int, char *, const std::string &); From 4af4c0a99bdaedefff3e90bddd12e9d240f75bef Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 3 Mar 2021 08:43:51 -0500 Subject: [PATCH 065/249] parsing is done on all MPI ranks, so we better use error->all() instead of error->one() --- src/molecule.cpp | 156 +++++++++++++++++++++++++---------------------- 1 file changed, 83 insertions(+), 73 deletions(-) diff --git a/src/molecule.cpp b/src/molecule.cpp index 8e067937b0..6b6345315e 100644 --- a/src/molecule.cpp +++ b/src/molecule.cpp @@ -691,12 +691,12 @@ void Molecule::coords(char *line) ValueTokenizer values(utils::trim_comment(line)); if (values.count() != 4) - error->one(FLERR,fmt::format("Invalid line in Coords section of " + error->all(FLERR,fmt::format("Invalid line in Coords section of " "molecule file: {}",line)); int iatom = values.next_int() - 1; if (iatom < 0 || iatom >= natoms) - error->one(FLERR,"Invalid atom index in Coords section of molecule file"); + error->all(FLERR,"Invalid atom index in Coords section of molecule file"); count[iatom]++; x[iatom][0] = values.next_double(); x[iatom][1] = values.next_double(); @@ -707,8 +707,8 @@ void Molecule::coords(char *line) x[iatom][2] *= sizescale; } } catch (TokenizerException &e) { - error->one(FLERR,fmt::format("Invalid line in Coords section of " - "molecule file: {}.\n {}",e.what(),line)); + error->all(FLERR,fmt::format("Invalid line in Coords section of " + "molecule file: {}\n{}",e.what(),line)); } for (int i = 0; i < natoms; i++) @@ -737,19 +737,19 @@ void Molecule::types(char *line) ValueTokenizer values(utils::trim_comment(line)); if (values.count() != 2) - error->one(FLERR,fmt::format("Invalid line in Types section of " + error->all(FLERR,fmt::format("Invalid line in Types section of " "molecule file: {}",line)); int iatom = values.next_int() - 1; if (iatom < 0 || iatom >= natoms) - error->one(FLERR,"Invalid atom index in Types section of molecule file"); + error->all(FLERR,"Invalid atom index in Types section of molecule file"); count[iatom]++; type[iatom] = values.next_int(); type[iatom] += toffset; } } catch (TokenizerException &e) { - error->one(FLERR, fmt::format("Invalid line in Types section of " - "molecule file: {}.\n {}", e.what(),line)); + error->all(FLERR, fmt::format("Invalid line in Types section of " + "molecule file: {}\n{}", e.what(),line)); } for (int i = 0; i < natoms; i++) { @@ -777,19 +777,19 @@ void Molecule::molecules(char *line) readline(line); ValueTokenizer values(utils::trim_comment(line)); if (values.count() != 2) - error->one(FLERR,fmt::format("Invalid line in Molecules section of " + error->all(FLERR,fmt::format("Invalid line in Molecules section of " "molecule file: {}",line)); int iatom = values.next_int() - 1; if (iatom < 0 || iatom >= natoms) - error->one(FLERR,"Invalid atom index in Molecules section of molecule file"); + error->all(FLERR,"Invalid atom index in Molecules section of molecule file"); count[iatom]++; molecule[iatom] = values.next_tagint(); // molecule[iatom] += moffset; // placeholder for possible molecule offset } } catch (TokenizerException &e) { - error->one(FLERR, fmt::format("Invalid line in Molecules section of " - "molecule file: {}.\n {}", e.what(), line)); + error->all(FLERR, fmt::format("Invalid line in Molecules section of " + "molecule file: {}\n{}",e.what(),line)); } for (int i = 0; i < natoms; i++) @@ -818,7 +818,7 @@ void Molecule::fragments(char *line) ValueTokenizer values(utils::trim_comment(line)); if ((int)values.count() > natoms+1) - error->one(FLERR,"Too many atoms per fragment in Fragments " + error->all(FLERR,"Too many atoms per fragment in Fragments " "section of molecule file"); fragmentnames[i] = values.next_string(); @@ -826,15 +826,15 @@ void Molecule::fragments(char *line) while (values.has_next()) { int iatom = values.next_int()-1; if (iatom < 0 || iatom >= natoms) - error->one(FLERR,fmt::format("Invalid atom ID {} for fragment {} in " + error->all(FLERR,fmt::format("Invalid atom ID {} for fragment {} in " "Fragments section of molecule file", iatom+1, fragmentnames[i])); fragmentmask[i][iatom] = 1; } } } catch (TokenizerException &e) { - error->one(FLERR, fmt::format("Invalid atom ID in Fragments section of " - "molecule file: {}.\n {}", e.what(),line)); + error->all(FLERR, fmt::format("Invalid atom ID in Fragments section of " + "molecule file: {}\n{}", e.what(),line)); } } @@ -850,20 +850,25 @@ void Molecule::charges(char *line) readline(line); ValueTokenizer values(utils::trim_comment(line)); - if ((int)values.count() != 2) error->one(FLERR,"Invalid Charges section in molecule file"); + if ((int)values.count() != 2) + error->all(FLERR,fmt::format("Invalid line in Charges section of " + "molecule file: {}",line)); int iatom = values.next_int() - 1; - if (iatom < 0 || iatom >= natoms) error->one(FLERR,"Invalid Charges section in molecule file"); + if (iatom < 0 || iatom >= natoms) + error->all(FLERR,"Invalid atom index in Charges section of molecule file"); + count[iatom]++; q[iatom] = values.next_double(); } } catch (TokenizerException &e) { - error->one(FLERR, fmt::format("Invalid Charges section in molecule file\n" - "{}", e.what())); + error->all(FLERR, fmt::format("Invalid line in Charges section of " + "molecule file: {}.\n{}",e.what(),line)); } for (int i = 0; i < natoms; i++) - if (count[i] == 0) error->all(FLERR,"Invalid Charges section in molecule file"); + if (count[i] == 0) error->all(FLERR,fmt::format("Atom {} missing in Charges " + "section of molecule file",i+1)); } /* ---------------------------------------------------------------------- @@ -879,10 +884,14 @@ void Molecule::diameters(char *line) readline(line); ValueTokenizer values(utils::trim_comment(line)); - if (values.count() != 2) error->one(FLERR,"Invalid Diameters section in molecule file"); + if (values.count() != 2) + error->all(FLERR,fmt::format("Invalid line in Diameters section of " + "molecule file: {}",line)); + int iatom = values.next_int() - 1; - if (iatom < 0 || iatom >= natoms) error->one(FLERR,"Invalid Diameters section in molecule file"); + if (iatom < 0 || iatom >= natoms) + error->all(FLERR,"Invalid atom index in Diameters section of molecule file"); count[iatom]++; radius[iatom] = values.next_double(); radius[iatom] *= sizescale; @@ -890,16 +899,17 @@ void Molecule::diameters(char *line) maxradius = MAX(maxradius,radius[iatom]); } } catch (TokenizerException &e) { - error->one(FLERR, fmt::format("Invalid Diameters section in molecule file\n" - "{}", e.what())); + error->all(FLERR, fmt::format("Invalid line in Diameters section of " + "molecule file: {}\n{}",e.what(),line)); } - for (int i = 0; i < natoms; i++) - if (count[i] == 0) error->all(FLERR,"Invalid Diameters section in molecule file"); - - for (int i = 0; i < natoms; i++) + for (int i = 0; i < natoms; i++) { + if (count[i] == 0) error->all(FLERR,fmt::format("Atom {} missing in Diameters " + "section of molecule file",i+1)); if (radius[i] < 0.0) - error->all(FLERR,"Invalid atom diameter in molecule file"); + error->all(FLERR,fmt::format("Invalid atom diameter {} for atom {} " + "in molecule file", radius[i], i+1)); + } } /* ---------------------------------------------------------------------- @@ -914,16 +924,16 @@ void Molecule::masses(char *line) readline(line); ValueTokenizer values(utils::trim_comment(line)); - if (values.count() != 2) error->one(FLERR,"Invalid Masses section in molecule file"); + if (values.count() != 2) error->all(FLERR,"Invalid Masses section in molecule file"); int iatom = values.next_int() - 1; - if (iatom < 0 || iatom >= natoms) error->one(FLERR,"Invalid Masses section in molecule file"); + if (iatom < 0 || iatom >= natoms) error->all(FLERR,"Invalid Masses section in molecule file"); count[iatom]++; rmass[iatom] = values.next_double(); rmass[iatom] *= sizescale*sizescale*sizescale; } } catch (TokenizerException &e) { - error->one(FLERR, fmt::format("Invalid Masses section in molecule file\n" + error->all(FLERR, fmt::format("Invalid Masses section in molecule file\n" "{}", e.what())); } @@ -958,13 +968,13 @@ void Molecule::bonds(int flag, char *line) try { ValueTokenizer values(utils::trim_comment(line)); - if (values.count() != 4) error->one(FLERR,"Invalid Bonds section in molecule file"); + if (values.count() != 4) error->all(FLERR,"Invalid Bonds section in molecule file"); values.next_int(); itype = values.next_int(); atom1 = values.next_tagint(); atom2 = values.next_tagint(); } catch (TokenizerException &e) { - error->one(FLERR, fmt::format("Invalid Bonds section in molecule file\n" + error->all(FLERR, fmt::format("Invalid Bonds section in molecule file\n" "{}", e.what())); } @@ -972,9 +982,9 @@ void Molecule::bonds(int flag, char *line) if ((atom1 <= 0) || (atom1 > natoms) || (atom2 <= 0) || (atom2 > natoms) || (atom1 == atom2)) - error->one(FLERR,"Invalid atom ID in Bonds section of molecule file"); + error->all(FLERR,"Invalid atom ID in Bonds section of molecule file"); if ((itype <= 0) || (domain->box_exist && (itype > atom->nbondtypes))) - error->one(FLERR,"Invalid bond type in Bonds section of molecule file"); + error->all(FLERR,"Invalid bond type in Bonds section of molecule file"); if (flag) { m = atom1-1; @@ -1026,14 +1036,14 @@ void Molecule::angles(int flag, char *line) try { ValueTokenizer values(utils::trim_comment(line)); - if (values.count() != 5) error->one(FLERR,"Invalid Angles section in molecule file"); + if (values.count() != 5) error->all(FLERR,"Invalid Angles section in molecule file"); values.next_int(); itype = values.next_int(); atom1 = values.next_tagint(); atom2 = values.next_tagint(); atom3 = values.next_tagint(); } catch (TokenizerException &e) { - error->one(FLERR, fmt::format("Invalid Angles section in molecule file\n" + error->all(FLERR, fmt::format("Invalid Angles section in molecule file\n" "{}", e.what())); } @@ -1043,9 +1053,9 @@ void Molecule::angles(int flag, char *line) (atom2 <= 0) || (atom2 > natoms) || (atom3 <= 0) || (atom3 > natoms) || (atom1 == atom2) || (atom1 == atom3) || (atom2 == atom3)) - error->one(FLERR,"Invalid atom ID in Angles section of molecule file"); + error->all(FLERR,"Invalid atom ID in Angles section of molecule file"); if ((itype <= 0) || (domain->box_exist && (itype > atom->nangletypes))) - error->one(FLERR,"Invalid angle type in Angles section of molecule file"); + error->all(FLERR,"Invalid angle type in Angles section of molecule file"); if (flag) { m = atom2-1; @@ -1110,7 +1120,7 @@ void Molecule::dihedrals(int flag, char *line) try { ValueTokenizer values(utils::trim_comment(line)); - if (values.count() != 6) error->one(FLERR,"Invalid Dihedrals section in molecule file"); + if (values.count() != 6) error->all(FLERR,"Invalid Dihedrals section in molecule file"); values.next_int(); itype = values.next_int(); atom1 = values.next_tagint(); @@ -1118,7 +1128,7 @@ void Molecule::dihedrals(int flag, char *line) atom3 = values.next_tagint(); atom4 = values.next_tagint(); } catch (TokenizerException &e) { - error->one(FLERR, fmt::format("Invalid Dihedrals section in molecule file\n" + error->all(FLERR, fmt::format("Invalid Dihedrals section in molecule file\n" "{}", e.what())); } @@ -1130,10 +1140,10 @@ void Molecule::dihedrals(int flag, char *line) (atom4 <= 0) || (atom4 > natoms) || (atom1 == atom2) || (atom1 == atom3) || (atom1 == atom4) || (atom2 == atom3) || (atom2 == atom4) || (atom3 == atom4)) - error->one(FLERR, + error->all(FLERR, "Invalid atom ID in dihedrals section of molecule file"); if ((itype <= 0) || (domain->box_exist && (itype > atom->ndihedraltypes))) - error->one(FLERR,"Invalid dihedral type in Dihedrals section of molecule file"); + error->all(FLERR,"Invalid dihedral type in Dihedrals section of molecule file"); if (flag) { m = atom2-1; @@ -1209,7 +1219,7 @@ void Molecule::impropers(int flag, char *line) try { ValueTokenizer values(utils::trim_comment(line)); - if (values.count() != 6) error->one(FLERR,"Invalid Impropers section in molecule file"); + if (values.count() != 6) error->all(FLERR,"Invalid Impropers section in molecule file"); values.next_int(); itype = values.next_int(); atom1 = values.next_tagint(); @@ -1217,7 +1227,7 @@ void Molecule::impropers(int flag, char *line) atom3 = values.next_tagint(); atom4 = values.next_tagint(); } catch (TokenizerException &e) { - error->one(FLERR, fmt::format("Invalid Impropers section in molecule file\n" + error->all(FLERR, fmt::format("Invalid Impropers section in molecule file\n" "{}", e.what())); } @@ -1229,10 +1239,10 @@ void Molecule::impropers(int flag, char *line) (atom4 <= 0) || (atom4 > natoms) || (atom1 == atom2) || (atom1 == atom3) || (atom1 == atom4) || (atom2 == atom3) || (atom2 == atom4) || (atom3 == atom4)) - error->one(FLERR, + error->all(FLERR, "Invalid atom ID in impropers section of molecule file"); if ((itype <= 0) || (domain->box_exist && (itype > atom->nimpropertypes))) - error->one(FLERR,"Invalid improper type in Impropers section of molecule file"); + error->all(FLERR,"Invalid improper type in Impropers section of molecule file"); if (flag) { m = atom2-1; @@ -1302,13 +1312,13 @@ void Molecule::nspecial_read(int flag, char *line) try { ValueTokenizer values(utils::trim_comment(line)); - if (values.count() != 4) error->one(FLERR,"Invalid Special Bond Counts section in molecule file"); + if (values.count() != 4) error->all(FLERR,"Invalid Special Bond Counts section in molecule file"); values.next_int(); c1 = values.next_tagint(); c2 = values.next_tagint(); c3 = values.next_tagint(); } catch (TokenizerException &e) { - error->one(FLERR, fmt::format("Invalid Special Bond Counts section in molecule file\n" + error->all(FLERR, fmt::format("Invalid Special Bond Counts section in molecule file\n" "{}", e.what())); } @@ -1334,7 +1344,7 @@ void Molecule::special_read(char *line) int nwords = values.count(); if (nwords != nspecial[i][2]+1) - error->one(FLERR,"Molecule file special list " + error->all(FLERR,"Molecule file special list " "does not match special count"); values.next_int(); // ignore @@ -1343,11 +1353,11 @@ void Molecule::special_read(char *line) special[i][m-1] = values.next_tagint(); if (special[i][m-1] <= 0 || special[i][m-1] > natoms || special[i][m-1] == i+1) - error->one(FLERR,"Invalid special atom index in molecule file"); + error->all(FLERR,"Invalid special atom index in molecule file"); } } } catch (TokenizerException &e) { - error->one(FLERR, fmt::format("Invalid Molecule file special list\n" + error->all(FLERR, fmt::format("Invalid Molecule file special list\n" "{}", e.what())); } } @@ -1379,7 +1389,7 @@ void Molecule::special_generate() nspecial[i][0]++; nspecial[atom2][0]++; if (count[i] >= atom->maxspecial || count[atom2] >= atom->maxspecial) - error->one(FLERR,"Molecule auto special bond generation overflow"); + error->all(FLERR,"Molecule auto special bond generation overflow"); tmpspecial[i][count[i]++] = atom2 + 1; tmpspecial[atom2][count[atom2]++] = i + 1; } @@ -1391,7 +1401,7 @@ void Molecule::special_generate() atom1 = i; atom2 = bond_atom[i][j]; if (count[atom1] >= atom->maxspecial) - error->one(FLERR,"Molecule auto special bond generation overflow"); + error->all(FLERR,"Molecule auto special bond generation overflow"); tmpspecial[i][count[atom1]++] = atom2; } } @@ -1414,7 +1424,7 @@ void Molecule::special_generate() } if (!dedup) { if (count[i] >= atom->maxspecial) - error->one(FLERR,"Molecule auto special bond generation overflow"); + error->all(FLERR,"Molecule auto special bond generation overflow"); tmpspecial[i][count[i]++] = tmpspecial[tmpspecial[i][m]-1][j]; nspecial[i][1]++; } @@ -1438,7 +1448,7 @@ void Molecule::special_generate() } if (!dedup) { if (count[i] >= atom->maxspecial) - error->one(FLERR,"Molecule auto special bond generation overflow"); + error->all(FLERR,"Molecule auto special bond generation overflow"); tmpspecial[i][count[i]++] = tmpspecial[tmpspecial[i][m]-1][j]; nspecial[i][2]++; } @@ -1471,19 +1481,19 @@ void Molecule::shakeflag_read(char *line) ValueTokenizer values(utils::trim_comment(line)); if (values.count() != 2) - error->one(FLERR,"Invalid Shake Flags section in molecule file"); + error->all(FLERR,"Invalid Shake Flags section in molecule file"); values.next_int(); shake_flag[i] = values.next_int(); } } catch (TokenizerException &e) { - error->one(FLERR, fmt::format("Invalid Shake Flags section in molecule file\n" + error->all(FLERR, fmt::format("Invalid Shake Flags section in molecule file\n" "{}", e.what())); } for (int i = 0; i < natoms; i++) if (shake_flag[i] < 0 || shake_flag[i] > 4) - error->one(FLERR,"Invalid shake flag in molecule file"); + error->all(FLERR,"Invalid shake flag in molecule file"); } /* ---------------------------------------------------------------------- @@ -1539,15 +1549,15 @@ void Molecule::shakeatom_read(char *line) break; default: - error->one(FLERR,"Invalid shake atom in molecule file"); + error->all(FLERR,"Invalid shake atom in molecule file"); } if (nmatch != nwant) - error->one(FLERR,"Invalid shake atom in molecule file"); + error->all(FLERR,"Invalid shake atom in molecule file"); } } catch (TokenizerException &e) { - error->one(FLERR,fmt::format("Invalid shake atom in molecule file\n" + error->all(FLERR,fmt::format("Invalid shake atom in molecule file\n" "{}", e.what())); } @@ -1556,7 +1566,7 @@ void Molecule::shakeatom_read(char *line) if (m == 1) m = 3; for (int j = 0; j < m; j++) if (shake_atom[i][j] <= 0 || shake_atom[i][j] > natoms) - error->one(FLERR,"Invalid shake atom in molecule file"); + error->all(FLERR,"Invalid shake atom in molecule file"); } } @@ -1610,14 +1620,14 @@ void Molecule::shaketype_read(char *line) break; default: - error->one(FLERR,"Invalid shake type data in molecule file"); + error->all(FLERR,"Invalid shake type data in molecule file"); } if (nmatch != nwant) - error->one(FLERR,"Invalid shake type data in molecule file"); + error->all(FLERR,"Invalid shake type data in molecule file"); } } catch (TokenizerException &e) { - error->one(FLERR, fmt::format("Invalid shake type data in molecule file\n", + error->all(FLERR, fmt::format("Invalid shake type data in molecule file\n", "{}", e.what())); } @@ -1626,10 +1636,10 @@ void Molecule::shaketype_read(char *line) if (m == 1) m = 3; for (int j = 0; j < m-1; j++) if (shake_type[i][j] <= 0) - error->one(FLERR,"Invalid shake bond type in molecule file"); + error->all(FLERR,"Invalid shake bond type in molecule file"); if (shake_flag[i] == 1) if (shake_type[i][2] <= 0) - error->one(FLERR,"Invalid shake angle type in molecule file"); + error->all(FLERR,"Invalid shake angle type in molecule file"); } } @@ -1653,9 +1663,9 @@ void Molecule::body(int flag, int pflag, char *line) int ncount = values.count(); if (ncount == 0) - error->one(FLERR,"Too few values in body section of molecule file"); + error->all(FLERR,"Too few values in body section of molecule file"); if (nword+ncount > nparam) - error->one(FLERR,"Too many values in body section of molecule file"); + error->all(FLERR,"Too many values in body section of molecule file"); if (flag) { if (pflag == 0) { @@ -1670,7 +1680,7 @@ void Molecule::body(int flag, int pflag, char *line) } else nword += ncount; } } catch (TokenizerException &e) { - error->one(FLERR, fmt::format("Invalid body params in molecule file\n", + error->all(FLERR, fmt::format("Invalid body params in molecule file\n", "{}", e.what())); } } From 38d076e22e3b0291f278ad5b007f92dc060c0d2f Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Pedro=20Antonio=20Santos=20Fl=C3=B3rez?= Date: Wed, 3 Mar 2021 13:36:00 -0300 Subject: [PATCH 066/249] Updating nn example and mliap .rst --- doc/src/pair_mliap.rst | 25 +++++++++-- examples/mliap/Cu_nn.mliap.model | 41 ++++++++++++++++++ examples/mliap/Cu_snap.mliap.descriptor | 21 ++++++++++ examples/mliap/in.mliap.snap.nn.Cu | 55 +++++++++++++++++++++++++ 4 files changed, 139 insertions(+), 3 deletions(-) create mode 100644 examples/mliap/Cu_nn.mliap.model create mode 100644 examples/mliap/Cu_snap.mliap.descriptor create mode 100644 examples/mliap/in.mliap.snap.nn.Cu diff --git a/doc/src/pair_mliap.rst b/doc/src/pair_mliap.rst index af0cc9e855..7ef7380abc 100644 --- a/doc/src/pair_mliap.rst +++ b/doc/src/pair_mliap.rst @@ -16,7 +16,7 @@ Syntax .. parsed-literal:: *model* values = style filename - style = *linear* or *quadratic* or *mliappy* + style = *linear* or *quadratic* or *nn* or *mliappy* filename = name of file containing model definitions *descriptor* values = style filename style = *sna* @@ -45,7 +45,7 @@ pair style currently supports just one descriptor style, but it is is straightforward to add new descriptor styles. The SNAP descriptor style *sna* is the same as that used by :doc:`pair_style snap `, including the linear, quadratic, and chem variants. -The available models are *linear*, *quadratic*, and *mliappy*. +The available models are *linear*, *quadratic*, *nn*, and *mliappy*. The *mliappy* style can be used to couple python models, e.g. PyTorch neural network energy models, and requires building LAMMPS with the PYTHON package (see below). @@ -77,13 +77,32 @@ line must contain two integers: * nelems = Number of elements * nparams = Number of parameters -This is followed by one block for each of the *nelem* elements. +When the *model* keyword is *linear* or *quadratic*, +this is followed by one block for each of the *nelem* elements. Each block consists of *nparams* parameters, one per line. Note that this format is similar, but not identical to that used for the :doc:`pair_style snap ` coefficient file. Specifically, the line containing the element weight and radius is omitted, since these are handled by the *descriptor*. +When the *model* keyword is *nn* (neural networks), the model file can contain +blank and comment lines (start with #) anywhere. The second non-blank non-comment +line must contain the string NET, followed by two integers: + +* ndescriptors = Number of descriptors +* nlayers = Number of layers (including the hidden layers and the output layer) + +and followed by a sequence of a string and an integer for each layer: + +* Activation function (linear, sigmoid, tanh or relu) +* nnodes = Number of nodes + +This is followed by one block for each of the *nelem* elements. Each block consists +of *scale0* minimum values, *scale1* (maximum - minimum) values, +in order to normalize the descriptors, followed by *nparams* parameters, +including *bias* and *weights* of the model, starting with the first node of the first layer +and so on, max. 30 parameters per line. + Notes on mliappy models: When the *model* keyword is *mliappy*, the filename should end in '.pt', '.pth' for pytorch models, or be a pickle file. To load a model from diff --git a/examples/mliap/Cu_nn.mliap.model b/examples/mliap/Cu_nn.mliap.model new file mode 100644 index 0000000000..7c94959764 --- /dev/null +++ b/examples/mliap/Cu_nn.mliap.model @@ -0,0 +1,41 @@ +# DATE: 2021-03-03 UNITS: metal CONTRIBUTOR: Pedro Antonio Santos Florez pedroantoniosantosf@gmail.com CITATION: none +# Neural networks weights generated in PyXtal_FF + +# total_species nparams +1 71 + +# NET ndescriptors nlayers activation_func for layer 1, number of nodes for layer 1, ..., ..., ...., +NET 30 3 tanh 2 tanh 2 linear 1 + +# Scale0 + 98.5564567301067 0.1817576370006 -5.0513436999162 0.0453581866073 -4.4382278670569 + -2.6985391112026 -4.9445068940273 7.8840372041149 -12.8729456412560 -2.9748781222888 + -1.7702149043285 -4.6911979511282 -1.8167140506334 67.7067032503211 -12.5675074252146 + -10.3889411514447 -2.6194029974308 1.8750503488944 -5.0934919399232 4.2037760919263 + 20.6488797181668 -8.2381178902428 -3.1311436510232 -1.1570117080256 2.1652328079269 + 0.0854872341687 73.5970916724043 -5.3230176040510 -5.3409170596296 -6.4491186818574 + +# Scale1 + 783.0204659783215 33.6453931227955 7.9068346594951 32.2509031640463 5.6624925894670 + 5.6511565657016 8.2175114613285 108.9434600935519 16.3162547782998 6.4485086884047 + 9.5767453287024 24.1576638495153 25.1723098340896 202.6741688060115 26.3843102888906 + 19.7937707236334 13.9016635198379 14.1399097533048 72.7078614093291 39.8358080634714 + 370.1745750951991 21.6864533954642 14.6554778261065 18.6456437491491 43.2946309680355 + 68.9168418942695 481.9819429675007 14.5585849595560 61.9026061535013 112.5968384702330 + +# Coefficients + -0.2503221860648 0.4607794046378 0.4080552184108 0.0043328332206 0.2778722163950 + -0.0050555739235 0.0406748042003 -0.1188215011883 0.4669700426246 0.4050949681583 + 0.3004118858813 -0.3937378155782 0.5165632847373 0.1381866719908 -0.3996533578004 + 0.1330571447244 0.1124773980921 0.1548275555377 -0.6221152970188 -0.7813275942231 + -0.4320969824072 0.2045533448767 -0.1687644566507 -0.0424066840175 -0.1981208883936 + -0.3406471991751 0.1272788573915 -0.1236220514264 0.6482374783971 -0.0590428211363 + 0.1326060235944 0.1890472518561 -0.5428894028577 0.0229420637813 0.0750842032804 + -0.2443049940974 0.5265826743321 -0.1802773940492 0.0309737044359 -0.4987806786020 + -0.6233577810656 -0.9910225261357 0.3430680860751 0.2918559145139 0.0666915892882 + -0.2558026088950 0.0417769401952 -0.2582828540822 -0.3685977011673 0.4793473883461 + 1.0290706767456 0.0400544448686 -0.1474888333296 0.2403156153173 0.1050109023846 + 0.1413378531949 0.0907250056918 -0.1185878739508 0.1471942864979 -0.2829701766758 + 0.1137318187684 0.0476123438306 0.8040349098084 -0.5432518550512 0.2312003570779 + 0.6886872913686 -0.1247049894693 0.6848986783339 -2.6353147047309 -0.7173579584864 + -1.0543148168289 diff --git a/examples/mliap/Cu_snap.mliap.descriptor b/examples/mliap/Cu_snap.mliap.descriptor new file mode 100644 index 0000000000..eb9b6bbe9c --- /dev/null +++ b/examples/mliap/Cu_snap.mliap.descriptor @@ -0,0 +1,21 @@ +# DATE: 2021-03-03 UNITS: metal CONTRIBUTOR: Pedro Antonio Santos Florez pedroantoniosantosf@gmail.com CITATION: none + +# LAMMPS SNAP parameters for Cu + +# required +rcutfac 5.0 +twojmax 6 + +# elements + +nelems 1 +elems Cu +radelems 0.5 +welems 1.0 + +# optional + +rfac0 0.99363 +rmin0 0 +bzeroflag 0 +switchflag 1 diff --git a/examples/mliap/in.mliap.snap.nn.Cu b/examples/mliap/in.mliap.snap.nn.Cu new file mode 100644 index 0000000000..db217468b0 --- /dev/null +++ b/examples/mliap/in.mliap.snap.nn.Cu @@ -0,0 +1,55 @@ + +# Demonstrate MLIAP interface to SNAP nn Cu potential + +# Initialize simulation + +variable nsteps index 100 +variable nrep equal 4 +variable a equal 3.621262 +units metal + + +# generate the box and atom positions using a BCC lattice + +variable nx equal ${nrep} +variable ny equal ${nrep} +variable nz equal ${nrep} + +boundary p p p + +lattice fcc $a +region box block 0 ${nx} 0 ${ny} 0 ${nz} +create_box 1 box +create_atoms 1 box + +mass 1 63.546 + +# choose potential + +pair_style mliap model nn Cu_nn.mliap.model descriptor sna Cu_snap.mliap.descriptor +pair_coeff * * Cu Cu + +# Setup output + +compute eatom all pe/atom +compute energy all reduce sum c_eatom + +compute satom all stress/atom NULL +compute str all reduce sum c_satom[1] c_satom[2] c_satom[3] +variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol) + +thermo_style custom step temp epair c_energy etotal press v_press +thermo 10 +thermo_modify norm yes + +# Set up NVE run + +timestep 0.5e-3 +neighbor 1.0 bin +neigh_modify once no every 1 delay 0 check yes + +# Run MD + +velocity all create 300.0 4928459 loop geom +fix 1 all nve +run ${nsteps} From 8f9520b4bbcef961a7de89766f4211ee61d0041f Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Pedro=20Antonio=20Santos=20Fl=C3=B3rez?= Date: Wed, 3 Mar 2021 13:39:26 -0300 Subject: [PATCH 067/249] Create log.Cu_nn --- examples/mliap/log.Cu_nn | 135 +++++++++++++++++++++++++++++++++++++++ 1 file changed, 135 insertions(+) create mode 100644 examples/mliap/log.Cu_nn diff --git a/examples/mliap/log.Cu_nn b/examples/mliap/log.Cu_nn new file mode 100644 index 0000000000..69aacd817f --- /dev/null +++ b/examples/mliap/log.Cu_nn @@ -0,0 +1,135 @@ +LAMMPS (10 Feb 2021) + +# Demonstrate MLIAP interface to SNAP nn Cu potential + +# Initialize simulation + +variable nsteps index 100 +variable nrep equal 4 +variable a equal 3.621262 +units metal + + +# generate the box and atom positions using a BCC lattice + +variable nx equal ${nrep} +variable nx equal 4 +variable ny equal ${nrep} +variable ny equal 4 +variable nz equal ${nrep} +variable nz equal 4 + +boundary p p p + +lattice fcc $a +lattice fcc 3.621262 +Lattice spacing in x,y,z = 3.6212620 3.6212620 3.6212620 +region box block 0 ${nx} 0 ${ny} 0 ${nz} +region box block 0 4 0 ${ny} 0 ${nz} +region box block 0 4 0 4 0 ${nz} +region box block 0 4 0 4 0 4 +create_box 1 box +Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (14.485048 14.485048 14.485048) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 256 atoms + create_atoms CPU = 0.000 seconds + +mass 1 63.546 + +# choose potential + +pair_style mliap model nn Cu_nn.mliap.model descriptor sna Cu_snap.mliap.descriptor +Reading potential file Cu_nn.mliap.model with DATE: 2021-03-03 +Reading potential file Cu_snap.mliap.descriptor with DATE: 2021-03-03 +SNAP keyword rcutfac 5.0 +SNAP keyword twojmax 6 +SNAP keyword nelems 1 +SNAP keyword elems Cu +SNAP keyword radelems 0.5 +SNAP keyword welems 1.0 +SNAP keyword rfac0 0.99363 +SNAP keyword rmin0 0 +SNAP keyword bzeroflag 0 +SNAP keyword switchflag 1 +pair_coeff * * Cu Cu + +# Setup output + +compute eatom all pe/atom +compute energy all reduce sum c_eatom + +compute satom all stress/atom NULL +compute str all reduce sum c_satom[1] c_satom[2] c_satom[3] +variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol) + +thermo_style custom step temp epair c_energy etotal press v_press +thermo 10 +thermo_modify norm yes + +# Set up NVE run + +timestep 0.5e-3 +neighbor 1.0 bin +neigh_modify once no every 1 delay 0 check yes + +# Run MD + +velocity all create 300.0 4928459 loop geom +fix 1 all nve +run ${nsteps} +run 100 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6 + ghost atom cutoff = 6 + binsize = 3, bins = 5 5 5 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair mliap, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 31.17 | 31.17 | 31.17 Mbytes +Step Temp E_pair c_energy TotEng Press v_press + 0 300 -4.0935581 -4.0935581 -4.0549315 -2916.7505 2916.7505 + 10 294.19698 -4.0927997 -4.0927997 -4.0549203 -2653.7504 2653.7504 + 20 277.15991 -4.0905816 -4.0905816 -4.0548958 -1875.7718 1875.7718 + 30 250.30462 -4.0870777 -4.0870777 -4.0548496 -618.45378 618.45378 + 40 215.94455 -4.0825861 -4.0825861 -4.0547821 1014.6151 -1014.6151 + 50 177.29307 -4.0775299 -4.0775299 -4.0547025 2846.7675 -2846.7675 + 60 138.26899 -4.072429 -4.072429 -4.0546261 4698.9654 -4698.9654 + 70 103.04321 -4.0678341 -4.0678341 -4.0545667 6401.8077 -6401.8077 + 80 75.426905 -4.0642423 -4.0642423 -4.0545307 7766.2217 -7766.2217 + 90 58.150738 -4.0620015 -4.0620015 -4.0545143 8668.0598 -8668.0598 + 100 52.301012 -4.0612408 -4.0612408 -4.0545067 9049.3141 -9049.3141 +Loop time of 4.41003 on 1 procs for 100 steps with 256 atoms + +Performance: 0.980 ns/day, 24.500 hours/ns, 22.676 timesteps/s +98.1% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 4.4064 | 4.4064 | 4.4064 | 0.0 | 99.92 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.001466 | 0.001466 | 0.001466 | 0.0 | 0.03 +Output | 0.000872 | 0.000872 | 0.000872 | 0.0 | 0.02 +Modify | 0.000699 | 0.000699 | 0.000699 | 0.0 | 0.02 +Other | | 0.000632 | | | 0.01 + +Nlocal: 256.000 ave 256 max 256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1431.00 ave 1431 max 1431 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0.00000 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 19968.0 ave 19968 max 19968 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 19968 +Ave neighs/atom = 78.000000 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:04 From b7367e713acd8164ace92eb362601117da0b214a Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Pedro=20Antonio=20Santos=20Fl=C3=B3rez?= Date: Wed, 3 Mar 2021 14:09:03 -0300 Subject: [PATCH 068/249] Update in.mliap.snap.nn.Cu --- examples/mliap/in.mliap.snap.nn.Cu | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/examples/mliap/in.mliap.snap.nn.Cu b/examples/mliap/in.mliap.snap.nn.Cu index db217468b0..bc6648ff46 100644 --- a/examples/mliap/in.mliap.snap.nn.Cu +++ b/examples/mliap/in.mliap.snap.nn.Cu @@ -9,7 +9,7 @@ variable a equal 3.621262 units metal -# generate the box and atom positions using a BCC lattice +# generate the box and atom positions using a FCC lattice variable nx equal ${nrep} variable ny equal ${nrep} From 6c0c6ce3b0f643474e6d811018b115bfaacdfdc3 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Pedro=20Antonio=20Santos=20Fl=C3=B3rez?= Date: Wed, 3 Mar 2021 14:53:56 -0300 Subject: [PATCH 069/249] example Ta06A using nn --- examples/mliap/Ta06A.mliap.nn | 18 +++ examples/mliap/Ta06A_nn.mliap.model | 15 +++ examples/mliap/in.mliap.nn.Ta06A | 53 ++++++++ examples/mliap/log.03Mar21.mliap.nn_Ta06A | 156 ++++++++++++++++++++++ 4 files changed, 242 insertions(+) create mode 100644 examples/mliap/Ta06A.mliap.nn create mode 100644 examples/mliap/Ta06A_nn.mliap.model create mode 100644 examples/mliap/in.mliap.nn.Ta06A create mode 100644 examples/mliap/log.03Mar21.mliap.nn_Ta06A diff --git a/examples/mliap/Ta06A.mliap.nn b/examples/mliap/Ta06A.mliap.nn new file mode 100644 index 0000000000..01246354c5 --- /dev/null +++ b/examples/mliap/Ta06A.mliap.nn @@ -0,0 +1,18 @@ +# DATE: 2014-09-05 UNITS: metal CONTRIBUTOR: Aidan Thompson athomps@sandia.gov CITATION: Thompson, Swiler, Trott, Foiles and Tucker, arxiv.org, 1409.3880 (2014) + +# Definition of SNAP potential Ta_Cand06A +# Assumes 1 LAMMPS atom type + +variable zblcutinner equal 4 +variable zblcutouter equal 4.8 +variable zblz equal 73 + +# Specify hybrid with SNAP, ZBL + +pair_style hybrid/overlay & +zbl ${zblcutinner} ${zblcutouter} & +mliap model nn Ta06A_nn.mliap.model & +descriptor sna Ta06A.mliap.descriptor +pair_coeff 1 1 zbl ${zblz} ${zblz} +pair_coeff * * mliap Ta + diff --git a/examples/mliap/Ta06A_nn.mliap.model b/examples/mliap/Ta06A_nn.mliap.model new file mode 100644 index 0000000000..551a98f572 --- /dev/null +++ b/examples/mliap/Ta06A_nn.mliap.model @@ -0,0 +1,15 @@ +# DATE: 2021-03-03 UNITS: metal CONTRIBUTOR: Aidan Thompson athomps@sandia.gov CITATION: Thompson, Swiler, Trott, Foiles and Tucker, arxiv.org, 1409.3880 (2014) + +# LAMMPS SNAP_nn coefficients for Ta_Cand06A + +# nelements nparams +1 31 +# NET #ndescriptors #nlayers #activation_func for layer 1 #number of nodes for layer 1, ..., ..., ...., +NET 30 1 linear 1 +#scale0 +0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +#scale1 +1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 +#coeff +-2.92477 +-0.01137 -0.00775 -0.04907 -0.15047 0.09157 0.05590 0.05785 -0.11615 -0.17122 -0.10583 0.03941 -0.11284 0.03939 -0.07331 -0.06582 -0.09341 -0.10587 -0.15497 0.04820 0.00205 0.00060 -0.04898 -0.05084 -0.03371 -0.01441 -0.01501 -0.00599 -0.06373 0.03965 0.01072 diff --git a/examples/mliap/in.mliap.nn.Ta06A b/examples/mliap/in.mliap.nn.Ta06A new file mode 100644 index 0000000000..f33744184a --- /dev/null +++ b/examples/mliap/in.mliap.nn.Ta06A @@ -0,0 +1,53 @@ +# Demonstrate MLIAP interface to linear SNAP potential + +# Initialize simulation + +variable nsteps index 100 +variable nrep equal 4 +variable a equal 3.316 +units metal + +# generate the box and atom positions using a BCC lattice + +variable nx equal ${nrep} +variable ny equal ${nrep} +variable nz equal ${nrep} + +boundary p p p + +lattice bcc $a +region box block 0 ${nx} 0 ${ny} 0 ${nz} +create_box 1 box +create_atoms 1 box + +mass 1 180.88 + +# choose potential + +include Ta06A.mliap.nn + +# Setup output + +compute eatom all pe/atom +compute energy all reduce sum c_eatom + +compute satom all stress/atom NULL +compute str all reduce sum c_satom[1] c_satom[2] c_satom[3] +variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol) + +thermo_style custom step temp epair c_energy etotal press v_press +thermo 10 +thermo_modify norm yes + +# Set up NVE run + +timestep 0.5e-3 +neighbor 1.0 bin +neigh_modify once no every 1 delay 0 check yes + +# Run MD + +velocity all create 300.0 4928459 loop geom +fix 1 all nve +run ${nsteps} + diff --git a/examples/mliap/log.03Mar21.mliap.nn_Ta06A b/examples/mliap/log.03Mar21.mliap.nn_Ta06A new file mode 100644 index 0000000000..966f644684 --- /dev/null +++ b/examples/mliap/log.03Mar21.mliap.nn_Ta06A @@ -0,0 +1,156 @@ +LAMMPS (10 Feb 2021) +# Demonstrate MLIAP interface to linear SNAP potential + +# Initialize simulation + +variable nsteps index 100 +variable nrep equal 4 +variable a equal 3.316 +units metal + +# generate the box and atom positions using a BCC lattice + +variable nx equal ${nrep} +variable nx equal 4 +variable ny equal ${nrep} +variable ny equal 4 +variable nz equal ${nrep} +variable nz equal 4 + +boundary p p p + +lattice bcc $a +lattice bcc 3.316 +Lattice spacing in x,y,z = 3.3160000 3.3160000 3.3160000 +region box block 0 ${nx} 0 ${ny} 0 ${nz} +region box block 0 4 0 ${ny} 0 ${nz} +region box block 0 4 0 4 0 ${nz} +region box block 0 4 0 4 0 4 +create_box 1 box +Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (13.264000 13.264000 13.264000) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 128 atoms + create_atoms CPU = 0.000 seconds + +mass 1 180.88 + +# choose potential + +include Ta06A.mliap.nn +# DATE: 2014-09-05 UNITS: metal CONTRIBUTOR: Aidan Thompson athomps@sandia.gov CITATION: Thompson, Swiler, Trott, Foiles and Tucker, arxiv.org, 1409.3880 (2014) + +# Definition of SNAP potential Ta_Cand06A +# Assumes 1 LAMMPS atom type + +variable zblcutinner equal 4 +variable zblcutouter equal 4.8 +variable zblz equal 73 + +# Specify hybrid with SNAP, ZBL + +pair_style hybrid/overlay zbl ${zblcutinner} ${zblcutouter} mliap model nn Ta06A_nn.mliap.model descriptor sna Ta06A.mliap.descriptor +pair_style hybrid/overlay zbl 4 ${zblcutouter} mliap model nn Ta06A_nn.mliap.model descriptor sna Ta06A.mliap.descriptor +pair_style hybrid/overlay zbl 4 4.8 mliap model nn Ta06A_nn.mliap.model descriptor sna Ta06A.mliap.descriptor +Reading potential file Ta06A_nn.mliap.model with DATE: 2021-03-03 +Reading potential file Ta06A.mliap.descriptor with DATE: 2014-09-05 +SNAP keyword rcutfac 4.67637 +SNAP keyword twojmax 6 +SNAP keyword nelems 1 +SNAP keyword elems Ta +SNAP keyword radelems 0.5 +SNAP keyword welems 1 +SNAP keyword rfac0 0.99363 +SNAP keyword rmin0 0 +SNAP keyword bzeroflag 0 +pair_coeff 1 1 zbl ${zblz} ${zblz} +pair_coeff 1 1 zbl 73 ${zblz} +pair_coeff 1 1 zbl 73 73 +pair_coeff * * mliap Ta + + +# Setup output + +compute eatom all pe/atom +compute energy all reduce sum c_eatom + +compute satom all stress/atom NULL +compute str all reduce sum c_satom[1] c_satom[2] c_satom[3] +variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol) + +thermo_style custom step temp epair c_energy etotal press v_press +thermo 10 +thermo_modify norm yes + +# Set up NVE run + +timestep 0.5e-3 +neighbor 1.0 bin +neigh_modify once no every 1 delay 0 check yes + +# Run MD + +velocity all create 300.0 4928459 loop geom +fix 1 all nve +run ${nsteps} +run 100 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5.8 + ghost atom cutoff = 5.8 + binsize = 2.9, bins = 5 5 5 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair zbl, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) pair mliap, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 18.15 | 18.15 | 18.15 Mbytes +Step Temp E_pair c_energy TotEng Press v_press + 0 300 -11.85157 -11.85157 -11.813095 2717.1661 -2717.1661 + 10 296.01467 -11.851059 -11.851059 -11.813095 2697.4796 -2697.4796 + 20 284.53666 -11.849587 -11.849587 -11.813095 2289.1527 -2289.1527 + 30 266.51577 -11.847275 -11.847275 -11.813095 1851.7131 -1851.7131 + 40 243.05007 -11.844266 -11.844266 -11.813095 1570.684 -1570.684 + 50 215.51032 -11.840734 -11.840734 -11.813094 1468.1899 -1468.1899 + 60 185.48331 -11.836883 -11.836883 -11.813094 1524.8757 -1524.8757 + 70 154.6736 -11.832931 -11.832931 -11.813094 1698.3351 -1698.3351 + 80 124.79303 -11.829099 -11.829099 -11.813094 1947.0715 -1947.0715 + 90 97.448054 -11.825592 -11.825592 -11.813094 2231.9563 -2231.9563 + 100 74.035418 -11.822589 -11.822589 -11.813094 2515.8526 -2515.8526 +Loop time of 1.19515 on 1 procs for 100 steps with 128 atoms + +Performance: 3.615 ns/day, 6.640 hours/ns, 83.671 timesteps/s +98.5% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.1924 | 1.1924 | 1.1924 | 0.0 | 99.77 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.000961 | 0.000961 | 0.000961 | 0.0 | 0.08 +Output | 0.000707 | 0.000707 | 0.000707 | 0.0 | 0.06 +Modify | 0.000459 | 0.000459 | 0.000459 | 0.0 | 0.04 +Other | | 0.00065 | | | 0.05 + +Nlocal: 128.000 ave 128 max 128 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 727.000 ave 727 max 727 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 3712.00 ave 3712 max 3712 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 7424.00 ave 7424 max 7424 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 7424 +Ave neighs/atom = 58.000000 +Neighbor list builds = 0 +Dangerous builds = 0 + +Total wall time: 0:00:01 From abfc4465b090fb7ac4313f9f0f6a8af41220dbdf Mon Sep 17 00:00:00 2001 From: Aidan Thompson Date: Wed, 3 Mar 2021 11:38:05 -0700 Subject: [PATCH 070/249] Rearranged nn file locations and names --- examples/mliap/Cu.nn.mliap.model | 1 + examples/mliap/Cu.snap.mliap.descriptor | 1 + examples/mliap/Ta06A.mliap.nn | 19 +-- examples/mliap/Ta06A.nn.mliap.model | 1 + examples/mliap/in.mliap.snap.nn.Cu | 6 +- ....mliap.nn.Ta06A => in.mliap.snap.nn.Ta06A} | 0 ..._nn => log.03Mar21.mliap.snap.nn.Cu.g++.1} | 31 ++-- .../mliap/log.03Mar21.mliap.snap.nn.Cu.g++.4 | 134 +++++++++++++++ ... => log.03Mar21.mliap.snap.nn.Ta06A.g++.1} | 27 +-- .../log.03Mar21.mliap.snap.nn.Ta06A.g++.4 | 157 ++++++++++++++++++ examples/mliap/log.snap.Ta06A.ref | 154 ----------------- .../Cu.nn.mliap.model | 0 .../Cu.snap.mliap.descriptor | 0 potentials/Ta06A.mliap.nn | 18 ++ .../mliap => potentials}/Ta06A.mliap.pytorch | 0 .../Ta06A.nn.mliap.model | 0 16 files changed, 344 insertions(+), 205 deletions(-) create mode 120000 examples/mliap/Cu.nn.mliap.model create mode 120000 examples/mliap/Cu.snap.mliap.descriptor mode change 100644 => 120000 examples/mliap/Ta06A.mliap.nn create mode 120000 examples/mliap/Ta06A.nn.mliap.model rename examples/mliap/{in.mliap.nn.Ta06A => in.mliap.snap.nn.Ta06A} (100%) rename examples/mliap/{log.Cu_nn => log.03Mar21.mliap.snap.nn.Cu.g++.1} (82%) create mode 100644 examples/mliap/log.03Mar21.mliap.snap.nn.Cu.g++.4 rename examples/mliap/{log.03Mar21.mliap.nn_Ta06A => log.03Mar21.mliap.snap.nn.Ta06A.g++.1} (85%) create mode 100644 examples/mliap/log.03Mar21.mliap.snap.nn.Ta06A.g++.4 delete mode 100644 examples/mliap/log.snap.Ta06A.ref rename examples/mliap/Cu_nn.mliap.model => potentials/Cu.nn.mliap.model (100%) rename examples/mliap/Cu_snap.mliap.descriptor => potentials/Cu.snap.mliap.descriptor (100%) create mode 100644 potentials/Ta06A.mliap.nn rename {examples/mliap => potentials}/Ta06A.mliap.pytorch (100%) rename examples/mliap/Ta06A_nn.mliap.model => potentials/Ta06A.nn.mliap.model (100%) diff --git a/examples/mliap/Cu.nn.mliap.model b/examples/mliap/Cu.nn.mliap.model new file mode 120000 index 0000000000..5905004548 --- /dev/null +++ b/examples/mliap/Cu.nn.mliap.model @@ -0,0 +1 @@ +../../potentials/Cu.nn.mliap.model \ No newline at end of file diff --git a/examples/mliap/Cu.snap.mliap.descriptor b/examples/mliap/Cu.snap.mliap.descriptor new file mode 120000 index 0000000000..6cc612ec54 --- /dev/null +++ b/examples/mliap/Cu.snap.mliap.descriptor @@ -0,0 +1 @@ +../../potentials/Cu.snap.mliap.descriptor \ No newline at end of file diff --git a/examples/mliap/Ta06A.mliap.nn b/examples/mliap/Ta06A.mliap.nn deleted file mode 100644 index 01246354c5..0000000000 --- a/examples/mliap/Ta06A.mliap.nn +++ /dev/null @@ -1,18 +0,0 @@ -# DATE: 2014-09-05 UNITS: metal CONTRIBUTOR: Aidan Thompson athomps@sandia.gov CITATION: Thompson, Swiler, Trott, Foiles and Tucker, arxiv.org, 1409.3880 (2014) - -# Definition of SNAP potential Ta_Cand06A -# Assumes 1 LAMMPS atom type - -variable zblcutinner equal 4 -variable zblcutouter equal 4.8 -variable zblz equal 73 - -# Specify hybrid with SNAP, ZBL - -pair_style hybrid/overlay & -zbl ${zblcutinner} ${zblcutouter} & -mliap model nn Ta06A_nn.mliap.model & -descriptor sna Ta06A.mliap.descriptor -pair_coeff 1 1 zbl ${zblz} ${zblz} -pair_coeff * * mliap Ta - diff --git a/examples/mliap/Ta06A.mliap.nn b/examples/mliap/Ta06A.mliap.nn new file mode 120000 index 0000000000..4aab212e4f --- /dev/null +++ b/examples/mliap/Ta06A.mliap.nn @@ -0,0 +1 @@ +../../potentials/Ta06A.mliap.nn \ No newline at end of file diff --git a/examples/mliap/Ta06A.nn.mliap.model b/examples/mliap/Ta06A.nn.mliap.model new file mode 120000 index 0000000000..a67f930cf8 --- /dev/null +++ b/examples/mliap/Ta06A.nn.mliap.model @@ -0,0 +1 @@ +../../potentials/Ta06A.nn.mliap.model \ No newline at end of file diff --git a/examples/mliap/in.mliap.snap.nn.Cu b/examples/mliap/in.mliap.snap.nn.Cu index bc6648ff46..7ac7d4b56e 100644 --- a/examples/mliap/in.mliap.snap.nn.Cu +++ b/examples/mliap/in.mliap.snap.nn.Cu @@ -1,4 +1,3 @@ - # Demonstrate MLIAP interface to SNAP nn Cu potential # Initialize simulation @@ -8,7 +7,6 @@ variable nrep equal 4 variable a equal 3.621262 units metal - # generate the box and atom positions using a FCC lattice variable nx equal ${nrep} @@ -26,8 +24,8 @@ mass 1 63.546 # choose potential -pair_style mliap model nn Cu_nn.mliap.model descriptor sna Cu_snap.mliap.descriptor -pair_coeff * * Cu Cu +pair_style mliap model nn Cu.nn.mliap.model descriptor sna Cu.snap.mliap.descriptor +pair_coeff * * Cu # Setup output diff --git a/examples/mliap/in.mliap.nn.Ta06A b/examples/mliap/in.mliap.snap.nn.Ta06A similarity index 100% rename from examples/mliap/in.mliap.nn.Ta06A rename to examples/mliap/in.mliap.snap.nn.Ta06A diff --git a/examples/mliap/log.Cu_nn b/examples/mliap/log.03Mar21.mliap.snap.nn.Cu.g++.1 similarity index 82% rename from examples/mliap/log.Cu_nn rename to examples/mliap/log.03Mar21.mliap.snap.nn.Cu.g++.1 index 69aacd817f..678de992f7 100644 --- a/examples/mliap/log.Cu_nn +++ b/examples/mliap/log.03Mar21.mliap.snap.nn.Cu.g++.1 @@ -1,5 +1,5 @@ LAMMPS (10 Feb 2021) - + using 1 OpenMP thread(s) per MPI task # Demonstrate MLIAP interface to SNAP nn Cu potential # Initialize simulation @@ -9,8 +9,7 @@ variable nrep equal 4 variable a equal 3.621262 units metal - -# generate the box and atom positions using a BCC lattice +# generate the box and atom positions using a FCC lattice variable nx equal ${nrep} variable nx equal 4 @@ -39,9 +38,9 @@ mass 1 63.546 # choose potential -pair_style mliap model nn Cu_nn.mliap.model descriptor sna Cu_snap.mliap.descriptor -Reading potential file Cu_nn.mliap.model with DATE: 2021-03-03 -Reading potential file Cu_snap.mliap.descriptor with DATE: 2021-03-03 +pair_style mliap model nn Cu.nn.mliap.model descriptor sna Cu.snap.mliap.descriptor +Reading potential file Cu.nn.mliap.model with DATE: 2021-03-03 +Reading potential file Cu.snap.mliap.descriptor with DATE: 2021-03-03 SNAP keyword rcutfac 5.0 SNAP keyword twojmax 6 SNAP keyword nelems 1 @@ -52,7 +51,7 @@ SNAP keyword rfac0 0.99363 SNAP keyword rmin0 0 SNAP keyword bzeroflag 0 SNAP keyword switchflag 1 -pair_coeff * * Cu Cu +pair_coeff * * Cu # Setup output @@ -104,20 +103,20 @@ Step Temp E_pair c_energy TotEng Press v_press 80 75.426905 -4.0642423 -4.0642423 -4.0545307 7766.2217 -7766.2217 90 58.150738 -4.0620015 -4.0620015 -4.0545143 8668.0598 -8668.0598 100 52.301012 -4.0612408 -4.0612408 -4.0545067 9049.3141 -9049.3141 -Loop time of 4.41003 on 1 procs for 100 steps with 256 atoms +Loop time of 12.8453 on 1 procs for 100 steps with 256 atoms -Performance: 0.980 ns/day, 24.500 hours/ns, 22.676 timesteps/s -98.1% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 0.336 ns/day, 71.363 hours/ns, 7.785 timesteps/s +100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 4.4064 | 4.4064 | 4.4064 | 0.0 | 99.92 +Pair | 12.842 | 12.842 | 12.842 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.001466 | 0.001466 | 0.001466 | 0.0 | 0.03 -Output | 0.000872 | 0.000872 | 0.000872 | 0.0 | 0.02 -Modify | 0.000699 | 0.000699 | 0.000699 | 0.0 | 0.02 -Other | | 0.000632 | | | 0.01 +Comm | 0.0014137 | 0.0014137 | 0.0014137 | 0.0 | 0.01 +Output | 0.00090703 | 0.00090703 | 0.00090703 | 0.0 | 0.01 +Modify | 0.0007583 | 0.0007583 | 0.0007583 | 0.0 | 0.01 +Other | | 0.0003434 | | | 0.00 Nlocal: 256.000 ave 256 max 256 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -132,4 +131,4 @@ Total # of neighbors = 19968 Ave neighs/atom = 78.000000 Neighbor list builds = 0 Dangerous builds = 0 -Total wall time: 0:00:04 +Total wall time: 0:00:13 diff --git a/examples/mliap/log.03Mar21.mliap.snap.nn.Cu.g++.4 b/examples/mliap/log.03Mar21.mliap.snap.nn.Cu.g++.4 new file mode 100644 index 0000000000..cc4e98a249 --- /dev/null +++ b/examples/mliap/log.03Mar21.mliap.snap.nn.Cu.g++.4 @@ -0,0 +1,134 @@ +LAMMPS (10 Feb 2021) + using 1 OpenMP thread(s) per MPI task +# Demonstrate MLIAP interface to SNAP nn Cu potential + +# Initialize simulation + +variable nsteps index 100 +variable nrep equal 4 +variable a equal 3.621262 +units metal + +# generate the box and atom positions using a FCC lattice + +variable nx equal ${nrep} +variable nx equal 4 +variable ny equal ${nrep} +variable ny equal 4 +variable nz equal ${nrep} +variable nz equal 4 + +boundary p p p + +lattice fcc $a +lattice fcc 3.621262 +Lattice spacing in x,y,z = 3.6212620 3.6212620 3.6212620 +region box block 0 ${nx} 0 ${ny} 0 ${nz} +region box block 0 4 0 ${ny} 0 ${nz} +region box block 0 4 0 4 0 ${nz} +region box block 0 4 0 4 0 4 +create_box 1 box +Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (14.485048 14.485048 14.485048) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 256 atoms + create_atoms CPU = 0.000 seconds + +mass 1 63.546 + +# choose potential + +pair_style mliap model nn Cu.nn.mliap.model descriptor sna Cu.snap.mliap.descriptor +Reading potential file Cu.nn.mliap.model with DATE: 2021-03-03 +Reading potential file Cu.snap.mliap.descriptor with DATE: 2021-03-03 +SNAP keyword rcutfac 5.0 +SNAP keyword twojmax 6 +SNAP keyword nelems 1 +SNAP keyword elems Cu +SNAP keyword radelems 0.5 +SNAP keyword welems 1.0 +SNAP keyword rfac0 0.99363 +SNAP keyword rmin0 0 +SNAP keyword bzeroflag 0 +SNAP keyword switchflag 1 +pair_coeff * * Cu + +# Setup output + +compute eatom all pe/atom +compute energy all reduce sum c_eatom + +compute satom all stress/atom NULL +compute str all reduce sum c_satom[1] c_satom[2] c_satom[3] +variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol) + +thermo_style custom step temp epair c_energy etotal press v_press +thermo 10 +thermo_modify norm yes + +# Set up NVE run + +timestep 0.5e-3 +neighbor 1.0 bin +neigh_modify once no every 1 delay 0 check yes + +# Run MD + +velocity all create 300.0 4928459 loop geom +fix 1 all nve +run ${nsteps} +run 100 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6 + ghost atom cutoff = 6 + binsize = 3, bins = 5 5 5 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair mliap, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 30.85 | 30.85 | 30.85 Mbytes +Step Temp E_pair c_energy TotEng Press v_press + 0 300 -4.0935581 -4.0935581 -4.0549315 -2916.7505 2916.7505 + 10 294.19698 -4.0927997 -4.0927997 -4.0549203 -2653.7504 2653.7504 + 20 277.15991 -4.0905816 -4.0905816 -4.0548958 -1875.7718 1875.7718 + 30 250.30462 -4.0870777 -4.0870777 -4.0548496 -618.45378 618.45378 + 40 215.94455 -4.0825861 -4.0825861 -4.0547821 1014.6151 -1014.6151 + 50 177.29307 -4.0775299 -4.0775299 -4.0547025 2846.7675 -2846.7675 + 60 138.26899 -4.072429 -4.072429 -4.0546261 4698.9654 -4698.9654 + 70 103.04321 -4.0678341 -4.0678341 -4.0545667 6401.8077 -6401.8077 + 80 75.426905 -4.0642423 -4.0642423 -4.0545307 7766.2217 -7766.2217 + 90 58.150738 -4.0620015 -4.0620015 -4.0545143 8668.0598 -8668.0598 + 100 52.301012 -4.0612408 -4.0612408 -4.0545067 9049.3141 -9049.3141 +Loop time of 3.39121 on 4 procs for 100 steps with 256 atoms + +Performance: 1.274 ns/day, 18.840 hours/ns, 29.488 timesteps/s +100.1% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 3.3037 | 3.3421 | 3.3808 | 2.0 | 98.55 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.0084965 | 0.047256 | 0.085777 | 17.1 | 1.39 +Output | 0.00091401 | 0.00094114 | 0.00099209 | 0.0 | 0.03 +Modify | 0.00022695 | 0.00024041 | 0.00026185 | 0.0 | 0.01 +Other | | 0.0006503 | | | 0.02 + +Nlocal: 64.0000 ave 64 max 64 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 843.000 ave 843 max 843 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 0.00000 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 4992.00 ave 4992 max 4992 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 19968 +Ave neighs/atom = 78.000000 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:03 diff --git a/examples/mliap/log.03Mar21.mliap.nn_Ta06A b/examples/mliap/log.03Mar21.mliap.snap.nn.Ta06A.g++.1 similarity index 85% rename from examples/mliap/log.03Mar21.mliap.nn_Ta06A rename to examples/mliap/log.03Mar21.mliap.snap.nn.Ta06A.g++.1 index 966f644684..58dd94a5f0 100644 --- a/examples/mliap/log.03Mar21.mliap.nn_Ta06A +++ b/examples/mliap/log.03Mar21.mliap.snap.nn.Ta06A.g++.1 @@ -1,4 +1,5 @@ LAMMPS (10 Feb 2021) + using 1 OpenMP thread(s) per MPI task # Demonstrate MLIAP interface to linear SNAP potential # Initialize simulation @@ -49,10 +50,10 @@ variable zblz equal 73 # Specify hybrid with SNAP, ZBL -pair_style hybrid/overlay zbl ${zblcutinner} ${zblcutouter} mliap model nn Ta06A_nn.mliap.model descriptor sna Ta06A.mliap.descriptor -pair_style hybrid/overlay zbl 4 ${zblcutouter} mliap model nn Ta06A_nn.mliap.model descriptor sna Ta06A.mliap.descriptor -pair_style hybrid/overlay zbl 4 4.8 mliap model nn Ta06A_nn.mliap.model descriptor sna Ta06A.mliap.descriptor -Reading potential file Ta06A_nn.mliap.model with DATE: 2021-03-03 +pair_style hybrid/overlay zbl ${zblcutinner} ${zblcutouter} mliap model nn Ta06A.nn.mliap.model descriptor sna Ta06A.mliap.descriptor +pair_style hybrid/overlay zbl 4 ${zblcutouter} mliap model nn Ta06A.nn.mliap.model descriptor sna Ta06A.mliap.descriptor +pair_style hybrid/overlay zbl 4 4.8 mliap model nn Ta06A.nn.mliap.model descriptor sna Ta06A.mliap.descriptor +Reading potential file Ta06A.nn.mliap.model with DATE: 2021-03-03 Reading potential file Ta06A.mliap.descriptor with DATE: 2014-09-05 SNAP keyword rcutfac 4.67637 SNAP keyword twojmax 6 @@ -124,20 +125,20 @@ Step Temp E_pair c_energy TotEng Press v_press 80 124.79303 -11.829099 -11.829099 -11.813094 1947.0715 -1947.0715 90 97.448054 -11.825592 -11.825592 -11.813094 2231.9563 -2231.9563 100 74.035418 -11.822589 -11.822589 -11.813094 2515.8526 -2515.8526 -Loop time of 1.19515 on 1 procs for 100 steps with 128 atoms +Loop time of 2.93897 on 1 procs for 100 steps with 128 atoms -Performance: 3.615 ns/day, 6.640 hours/ns, 83.671 timesteps/s -98.5% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 1.470 ns/day, 16.328 hours/ns, 34.026 timesteps/s +100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 1.1924 | 1.1924 | 1.1924 | 0.0 | 99.77 +Pair | 2.9368 | 2.9368 | 2.9368 | 0.0 | 99.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.000961 | 0.000961 | 0.000961 | 0.0 | 0.08 -Output | 0.000707 | 0.000707 | 0.000707 | 0.0 | 0.06 -Modify | 0.000459 | 0.000459 | 0.000459 | 0.0 | 0.04 -Other | | 0.00065 | | | 0.05 +Comm | 0.00074209 | 0.00074209 | 0.00074209 | 0.0 | 0.03 +Output | 0.00078955 | 0.00078955 | 0.00078955 | 0.0 | 0.03 +Modify | 0.00039202 | 0.00039202 | 0.00039202 | 0.0 | 0.01 +Other | | 0.0002685 | | | 0.01 Nlocal: 128.000 ave 128 max 128 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -153,4 +154,4 @@ Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 -Total wall time: 0:00:01 +Total wall time: 0:00:02 diff --git a/examples/mliap/log.03Mar21.mliap.snap.nn.Ta06A.g++.4 b/examples/mliap/log.03Mar21.mliap.snap.nn.Ta06A.g++.4 new file mode 100644 index 0000000000..31ca171200 --- /dev/null +++ b/examples/mliap/log.03Mar21.mliap.snap.nn.Ta06A.g++.4 @@ -0,0 +1,157 @@ +LAMMPS (10 Feb 2021) + using 1 OpenMP thread(s) per MPI task +# Demonstrate MLIAP interface to linear SNAP potential + +# Initialize simulation + +variable nsteps index 100 +variable nrep equal 4 +variable a equal 3.316 +units metal + +# generate the box and atom positions using a BCC lattice + +variable nx equal ${nrep} +variable nx equal 4 +variable ny equal ${nrep} +variable ny equal 4 +variable nz equal ${nrep} +variable nz equal 4 + +boundary p p p + +lattice bcc $a +lattice bcc 3.316 +Lattice spacing in x,y,z = 3.3160000 3.3160000 3.3160000 +region box block 0 ${nx} 0 ${ny} 0 ${nz} +region box block 0 4 0 ${ny} 0 ${nz} +region box block 0 4 0 4 0 ${nz} +region box block 0 4 0 4 0 4 +create_box 1 box +Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (13.264000 13.264000 13.264000) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 128 atoms + create_atoms CPU = 0.000 seconds + +mass 1 180.88 + +# choose potential + +include Ta06A.mliap.nn +# DATE: 2014-09-05 UNITS: metal CONTRIBUTOR: Aidan Thompson athomps@sandia.gov CITATION: Thompson, Swiler, Trott, Foiles and Tucker, arxiv.org, 1409.3880 (2014) + +# Definition of SNAP potential Ta_Cand06A +# Assumes 1 LAMMPS atom type + +variable zblcutinner equal 4 +variable zblcutouter equal 4.8 +variable zblz equal 73 + +# Specify hybrid with SNAP, ZBL + +pair_style hybrid/overlay zbl ${zblcutinner} ${zblcutouter} mliap model nn Ta06A.nn.mliap.model descriptor sna Ta06A.mliap.descriptor +pair_style hybrid/overlay zbl 4 ${zblcutouter} mliap model nn Ta06A.nn.mliap.model descriptor sna Ta06A.mliap.descriptor +pair_style hybrid/overlay zbl 4 4.8 mliap model nn Ta06A.nn.mliap.model descriptor sna Ta06A.mliap.descriptor +Reading potential file Ta06A.nn.mliap.model with DATE: 2021-03-03 +Reading potential file Ta06A.mliap.descriptor with DATE: 2014-09-05 +SNAP keyword rcutfac 4.67637 +SNAP keyword twojmax 6 +SNAP keyword nelems 1 +SNAP keyword elems Ta +SNAP keyword radelems 0.5 +SNAP keyword welems 1 +SNAP keyword rfac0 0.99363 +SNAP keyword rmin0 0 +SNAP keyword bzeroflag 0 +pair_coeff 1 1 zbl ${zblz} ${zblz} +pair_coeff 1 1 zbl 73 ${zblz} +pair_coeff 1 1 zbl 73 73 +pair_coeff * * mliap Ta + + +# Setup output + +compute eatom all pe/atom +compute energy all reduce sum c_eatom + +compute satom all stress/atom NULL +compute str all reduce sum c_satom[1] c_satom[2] c_satom[3] +variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol) + +thermo_style custom step temp epair c_energy etotal press v_press +thermo 10 +thermo_modify norm yes + +# Set up NVE run + +timestep 0.5e-3 +neighbor 1.0 bin +neigh_modify once no every 1 delay 0 check yes + +# Run MD + +velocity all create 300.0 4928459 loop geom +fix 1 all nve +run ${nsteps} +run 100 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5.8 + ghost atom cutoff = 5.8 + binsize = 2.9, bins = 5 5 5 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair zbl, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) pair mliap, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 18.06 | 18.06 | 18.06 Mbytes +Step Temp E_pair c_energy TotEng Press v_press + 0 300 -11.85157 -11.85157 -11.813095 2717.1661 -2717.1661 + 10 296.01467 -11.851059 -11.851059 -11.813095 2697.4796 -2697.4796 + 20 284.53666 -11.849587 -11.849587 -11.813095 2289.1527 -2289.1527 + 30 266.51577 -11.847275 -11.847275 -11.813095 1851.7131 -1851.7131 + 40 243.05007 -11.844266 -11.844266 -11.813095 1570.684 -1570.684 + 50 215.51032 -11.840734 -11.840734 -11.813094 1468.1899 -1468.1899 + 60 185.48331 -11.836883 -11.836883 -11.813094 1524.8757 -1524.8757 + 70 154.6736 -11.832931 -11.832931 -11.813094 1698.3351 -1698.3351 + 80 124.79303 -11.829099 -11.829099 -11.813094 1947.0715 -1947.0715 + 90 97.448054 -11.825592 -11.825592 -11.813094 2231.9563 -2231.9563 + 100 74.035418 -11.822589 -11.822589 -11.813094 2515.8526 -2515.8526 +Loop time of 0.806392 on 4 procs for 100 steps with 128 atoms + +Performance: 5.357 ns/day, 4.480 hours/ns, 124.009 timesteps/s +100.0% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.75456 | 0.77908 | 0.7935 | 1.7 | 96.61 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.0116 | 0.026033 | 0.050547 | 9.2 | 3.23 +Output | 0.00071782 | 0.00075547 | 0.0008103 | 0.0 | 0.09 +Modify | 0.00011633 | 0.00012274 | 0.0001295 | 0.0 | 0.02 +Other | | 0.0004031 | | | 0.05 + +Nlocal: 32.0000 ave 32 max 32 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 431.000 ave 431 max 431 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 928.000 ave 928 max 928 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 1856.00 ave 1856 max 1856 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 7424 +Ave neighs/atom = 58.000000 +Neighbor list builds = 0 +Dangerous builds = 0 + +Total wall time: 0:00:00 diff --git a/examples/mliap/log.snap.Ta06A.ref b/examples/mliap/log.snap.Ta06A.ref deleted file mode 100644 index 8c89ac1957..0000000000 --- a/examples/mliap/log.snap.Ta06A.ref +++ /dev/null @@ -1,154 +0,0 @@ -LAMMPS (19 Mar 2020) -# Demonstrate SNAP Ta potential - -# Initialize simulation - -variable nsteps index 100 -variable nrep equal 4 -variable a equal 3.316 -units metal - -# generate the box and atom positions using a BCC lattice - -variable nx equal ${nrep} -variable nx equal 4 -variable ny equal ${nrep} -variable ny equal 4 -variable nz equal ${nrep} -variable nz equal 4 - -boundary p p p - -lattice bcc $a -lattice bcc 3.316 -Lattice spacing in x,y,z = 3.316 3.316 3.316 -region box block 0 ${nx} 0 ${ny} 0 ${nz} -region box block 0 4 0 ${ny} 0 ${nz} -region box block 0 4 0 4 0 ${nz} -region box block 0 4 0 4 0 4 -create_box 1 box -Created orthogonal box = (0 0 0) to (13.264 13.264 13.264) - 1 by 1 by 1 MPI processor grid -create_atoms 1 box -Created 128 atoms - create_atoms CPU = 0.000254 secs - -mass 1 180.88 - -# choose potential - -include Ta06A.snap -# DATE: 2014-09-05 CONTRIBUTOR: Aidan Thompson athomps@sandia.gov CITATION: Thompson, Swiler, Trott, Foiles and Tucker, arxiv.org, 1409.3880 (2014) - -# Definition of SNAP potential Ta_Cand06A -# Assumes 1 LAMMPS atom type - -variable zblcutinner equal 4 -variable zblcutouter equal 4.8 -variable zblz equal 73 - -# Specify hybrid with SNAP, ZBL - -pair_style hybrid/overlay zbl ${zblcutinner} ${zblcutouter} snap -pair_style hybrid/overlay zbl 4 ${zblcutouter} snap -pair_style hybrid/overlay zbl 4 4.8 snap -pair_coeff 1 1 zbl ${zblz} ${zblz} -pair_coeff 1 1 zbl 73 ${zblz} -pair_coeff 1 1 zbl 73 73 -pair_coeff * * snap Ta06A.snapcoeff Ta06A.snapparam Ta -Reading potential file Ta06A.snapcoeff with DATE: 2014-09-05 -SNAP Element = Ta, Radius 0.5, Weight 1 -Reading potential file Ta06A.snapparam with DATE: 2014-09-05 -SNAP keyword rcutfac 4.67637 -SNAP keyword twojmax 6 -SNAP keyword rfac0 0.99363 -SNAP keyword rmin0 0 -SNAP keyword bzeroflag 0 -SNAP keyword quadraticflag 0 - - -# Setup output - -compute eatom all pe/atom -compute energy all reduce sum c_eatom - -compute satom all stress/atom NULL -compute str all reduce sum c_satom[1] c_satom[2] c_satom[3] -variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol) - -thermo_style custom step temp epair c_energy etotal press v_press -thermo 10 -thermo_modify norm yes - -# Set up NVE run - -timestep 0.5e-3 -neighbor 1.0 bin -neigh_modify once no every 1 delay 0 check yes - -# Run MD - -velocity all create 300.0 4928459 -fix 1 all nve -run ${nsteps} -run 100 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 5.8 - ghost atom cutoff = 5.8 - binsize = 2.9, bins = 5 5 5 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair zbl, perpetual, half/full from (2) - attributes: half, newton on - pair build: halffull/newton - stencil: none - bin: none - (2) pair snap, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 6.591 | 6.591 | 6.591 Mbytes -Step Temp E_pair c_energy TotEng Press v_press - 0 300 -11.85157 -11.85157 -11.813095 2717.1661 -2717.1661 - 10 295.96579 -11.851053 -11.851053 -11.813095 2696.1559 -2696.1559 - 20 284.32535 -11.84956 -11.84956 -11.813095 2301.3713 -2301.3713 - 30 266.04602 -11.847215 -11.847215 -11.813095 1832.1745 -1832.1745 - 40 242.2862 -11.844168 -11.844168 -11.813095 1492.6765 -1492.6765 - 50 214.48968 -11.840603 -11.840603 -11.813094 1312.8908 -1312.8908 - 60 184.32523 -11.836734 -11.836734 -11.813094 1284.582 -1284.582 - 70 153.58055 -11.832791 -11.832791 -11.813094 1374.4457 -1374.4457 - 80 124.04276 -11.829003 -11.829003 -11.813094 1537.703 -1537.703 - 90 97.37622 -11.825582 -11.825582 -11.813094 1734.9662 -1734.9662 - 100 75.007873 -11.822714 -11.822714 -11.813094 1930.8005 -1930.8005 -Loop time of 0.995328 on 1 procs for 100 steps with 128 atoms - -Performance: 4.340 ns/day, 5.530 hours/ns, 100.469 timesteps/s -99.5% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.99426 | 0.99426 | 0.99426 | 0.0 | 99.89 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.000305 | 0.000305 | 0.000305 | 0.0 | 0.03 -Output | 0.000413 | 0.000413 | 0.000413 | 0.0 | 0.04 -Modify | 0.000159 | 0.000159 | 0.000159 | 0.0 | 0.02 -Other | | 0.000191 | | | 0.02 - -Nlocal: 128 ave 128 max 128 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 727 ave 727 max 727 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 3712 ave 3712 max 3712 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 7424 ave 7424 max 7424 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 7424 -Ave neighs/atom = 58 -Neighbor list builds = 0 -Dangerous builds = 0 - -Total wall time: 0:00:01 diff --git a/examples/mliap/Cu_nn.mliap.model b/potentials/Cu.nn.mliap.model similarity index 100% rename from examples/mliap/Cu_nn.mliap.model rename to potentials/Cu.nn.mliap.model diff --git a/examples/mliap/Cu_snap.mliap.descriptor b/potentials/Cu.snap.mliap.descriptor similarity index 100% rename from examples/mliap/Cu_snap.mliap.descriptor rename to potentials/Cu.snap.mliap.descriptor diff --git a/potentials/Ta06A.mliap.nn b/potentials/Ta06A.mliap.nn new file mode 100644 index 0000000000..01246354c5 --- /dev/null +++ b/potentials/Ta06A.mliap.nn @@ -0,0 +1,18 @@ +# DATE: 2014-09-05 UNITS: metal CONTRIBUTOR: Aidan Thompson athomps@sandia.gov CITATION: Thompson, Swiler, Trott, Foiles and Tucker, arxiv.org, 1409.3880 (2014) + +# Definition of SNAP potential Ta_Cand06A +# Assumes 1 LAMMPS atom type + +variable zblcutinner equal 4 +variable zblcutouter equal 4.8 +variable zblz equal 73 + +# Specify hybrid with SNAP, ZBL + +pair_style hybrid/overlay & +zbl ${zblcutinner} ${zblcutouter} & +mliap model nn Ta06A_nn.mliap.model & +descriptor sna Ta06A.mliap.descriptor +pair_coeff 1 1 zbl ${zblz} ${zblz} +pair_coeff * * mliap Ta + diff --git a/examples/mliap/Ta06A.mliap.pytorch b/potentials/Ta06A.mliap.pytorch similarity index 100% rename from examples/mliap/Ta06A.mliap.pytorch rename to potentials/Ta06A.mliap.pytorch diff --git a/examples/mliap/Ta06A_nn.mliap.model b/potentials/Ta06A.nn.mliap.model similarity index 100% rename from examples/mliap/Ta06A_nn.mliap.model rename to potentials/Ta06A.nn.mliap.model From f455869de3d1c54ce0f69bb235d5a584d94b007c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 3 Mar 2021 13:43:54 -0500 Subject: [PATCH 071/249] update a few more error messages --- src/molecule.cpp | 73 +++++++++++++++++++++++++++++------------------- 1 file changed, 44 insertions(+), 29 deletions(-) diff --git a/src/molecule.cpp b/src/molecule.cpp index 6b6345315e..644e3ff79c 100644 --- a/src/molecule.cpp +++ b/src/molecule.cpp @@ -887,8 +887,6 @@ void Molecule::diameters(char *line) if (values.count() != 2) error->all(FLERR,fmt::format("Invalid line in Diameters section of " "molecule file: {}",line)); - - int iatom = values.next_int() - 1; if (iatom < 0 || iatom >= natoms) error->all(FLERR,"Invalid atom index in Diameters section of molecule file"); @@ -924,24 +922,29 @@ void Molecule::masses(char *line) readline(line); ValueTokenizer values(utils::trim_comment(line)); - if (values.count() != 2) error->all(FLERR,"Invalid Masses section in molecule file"); + if (values.count() != 2) + error->all(FLERR,fmt::format("Invalid line in Masses section of " + "molecule file: {}",line)); int iatom = values.next_int() - 1; - if (iatom < 0 || iatom >= natoms) error->all(FLERR,"Invalid Masses section in molecule file"); + if (iatom < 0 || iatom >= natoms) + error->all(FLERR,"Invalid atom index in Masses section of molecule file"); count[iatom]++; rmass[iatom] = values.next_double(); rmass[iatom] *= sizescale*sizescale*sizescale; } } catch (TokenizerException &e) { - error->all(FLERR, fmt::format("Invalid Masses section in molecule file\n" - "{}", e.what())); + error->all(FLERR, fmt::format("Invalid line in Masses section of " + "molecule file: {}\n{}",e.what(),line)); } - for (int i = 0; i < natoms; i++) - if (count[i] == 0) error->all(FLERR,"Invalid Masses section in molecule file"); - - for (int i = 0; i < natoms; i++) - if (rmass[i] <= 0.0) error->all(FLERR,"Invalid atom mass in molecule file"); + for (int i = 0; i < natoms; i++) { + if (count[i] == 0) error->all(FLERR,fmt::format("Atom {} missing in Masses " + "section of molecule file",i+1)); + if (rmass[i] <= 0.0) + error->all(FLERR,fmt::format("Invalid atom mass {} for atom {} " + "in molecule file", radius[i], i+1)); + } } /* ---------------------------------------------------------------------- @@ -968,14 +971,16 @@ void Molecule::bonds(int flag, char *line) try { ValueTokenizer values(utils::trim_comment(line)); - if (values.count() != 4) error->all(FLERR,"Invalid Bonds section in molecule file"); + if (values.count() != 4) + error->all(FLERR,fmt::format("Invalid line in Bonds section of " + "molecule file: {}",line)); values.next_int(); itype = values.next_int(); atom1 = values.next_tagint(); atom2 = values.next_tagint(); } catch (TokenizerException &e) { - error->all(FLERR, fmt::format("Invalid Bonds section in molecule file\n" - "{}", e.what())); + error->all(FLERR, fmt::format("Invalid line in Bonds section of " + "molecule file: {}\n{}",e.what(),line)); } itype += boffset; @@ -1036,15 +1041,17 @@ void Molecule::angles(int flag, char *line) try { ValueTokenizer values(utils::trim_comment(line)); - if (values.count() != 5) error->all(FLERR,"Invalid Angles section in molecule file"); + if (values.count() != 5) + error->all(FLERR,fmt::format("Invalid line in Angles section of " + "molecule file: {}",line)); values.next_int(); itype = values.next_int(); atom1 = values.next_tagint(); atom2 = values.next_tagint(); atom3 = values.next_tagint(); } catch (TokenizerException &e) { - error->all(FLERR, fmt::format("Invalid Angles section in molecule file\n" - "{}", e.what())); + error->all(FLERR, fmt::format("Invalid line in Angles section of " + "molecule file: {}\n{}",e.what(),line)); } itype += aoffset; @@ -1120,7 +1127,10 @@ void Molecule::dihedrals(int flag, char *line) try { ValueTokenizer values(utils::trim_comment(line)); - if (values.count() != 6) error->all(FLERR,"Invalid Dihedrals section in molecule file"); + if (values.count() != 6) + error->all(FLERR,fmt::format("Invalid line in Dihedrals section of " + "molecule file: {}",line)); + values.next_int(); itype = values.next_int(); atom1 = values.next_tagint(); @@ -1128,8 +1138,8 @@ void Molecule::dihedrals(int flag, char *line) atom3 = values.next_tagint(); atom4 = values.next_tagint(); } catch (TokenizerException &e) { - error->all(FLERR, fmt::format("Invalid Dihedrals section in molecule file\n" - "{}", e.what())); + error->all(FLERR, fmt::format("Invalid line in Dihedrals section of " + "molecule file: {}\n{}",e.what(),line)); } itype += doffset; @@ -1219,7 +1229,9 @@ void Molecule::impropers(int flag, char *line) try { ValueTokenizer values(utils::trim_comment(line)); - if (values.count() != 6) error->all(FLERR,"Invalid Impropers section in molecule file"); + if (values.count() != 6) + error->all(FLERR,fmt::format("Invalid line in Impropers section of " + "molecule file: {}",line)); values.next_int(); itype = values.next_int(); atom1 = values.next_tagint(); @@ -1227,8 +1239,8 @@ void Molecule::impropers(int flag, char *line) atom3 = values.next_tagint(); atom4 = values.next_tagint(); } catch (TokenizerException &e) { - error->all(FLERR, fmt::format("Invalid Impropers section in molecule file\n" - "{}", e.what())); + error->all(FLERR, fmt::format("Invalid line in Impropers section of " + "molecule file: {}\n{}",e.what(),line)); } itype += ioffset; @@ -1312,14 +1324,16 @@ void Molecule::nspecial_read(int flag, char *line) try { ValueTokenizer values(utils::trim_comment(line)); - if (values.count() != 4) error->all(FLERR,"Invalid Special Bond Counts section in molecule file"); + if (values.count() != 4) + error->all(FLERR,fmt::format("Invalid line in Special Bond Counts section of " + "molecule file: {}",line)); values.next_int(); c1 = values.next_tagint(); c2 = values.next_tagint(); c3 = values.next_tagint(); } catch (TokenizerException &e) { - error->all(FLERR, fmt::format("Invalid Special Bond Counts section in molecule file\n" - "{}", e.what())); + error->all(FLERR, fmt::format("Invalid line in Special Bond Counts section of " + "molecule file: {}\n{}",e.what(),line)); } if (flag) { @@ -1353,12 +1367,13 @@ void Molecule::special_read(char *line) special[i][m-1] = values.next_tagint(); if (special[i][m-1] <= 0 || special[i][m-1] > natoms || special[i][m-1] == i+1) - error->all(FLERR,"Invalid special atom index in molecule file"); + error->all(FLERR,"Invalid atom index in Special Bonds " + "section of molecule file"); } } } catch (TokenizerException &e) { - error->all(FLERR, fmt::format("Invalid Molecule file special list\n" - "{}", e.what())); + error->all(FLERR, fmt::format("Invalid line in Special Bonds section of " + "molecule file: {}\n{}",e.what(),line)); } } From 26c5cdfb92c844a9604181d50a36a26e1abebac1 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 3 Mar 2021 13:48:43 -0500 Subject: [PATCH 072/249] whitespace --- doc/src/pair_lj_relres.rst | 2 +- src/utils.cpp | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/doc/src/pair_lj_relres.rst b/doc/src/pair_lj_relres.rst index a19a3912ac..27ae5101da 100644 --- a/doc/src/pair_lj_relres.rst +++ b/doc/src/pair_lj_relres.rst @@ -101,7 +101,7 @@ In general, RelRes focuses on the speedup of pairwise interactions between all LJ sites. Importantly, it does not at all effect any other settings, flags, etc. that would be used in a molecular simulation with the conventional LJ potential. In particular, all intramolecular topology -with its energetics (i.e., bonds, angles, etc.) remains unaltered. +with its energetics (i.e., bonds, angles, etc.) remains unaltered. At the most basic level in the RelRes framework, all sites are mapped into clusters. Each cluster is just a collection of sites bonded together (the diff --git a/src/utils.cpp b/src/utils.cpp index bf88238d4a..d9320f464e 100644 --- a/src/utils.cpp +++ b/src/utils.cpp @@ -1655,7 +1655,7 @@ extern "C" { (*matchlen)++; return 1; } - } + } return 0; } From aa5da53b8a18c6a636102fb4fb2fff1d41d6129c Mon Sep 17 00:00:00 2001 From: Aidan Thompson Date: Wed, 3 Mar 2021 11:55:26 -0700 Subject: [PATCH 073/249] more rearranging, tried to elimiante unnecessary name elements --- examples/mliap/README | 9 +++++++++ examples/mliap/Ta06A.mliap.nn | 1 - examples/mliap/Ta06A.nn.mliap | 1 + .../{in.mliap.snap.nn.Cu => in.mliap.nn.Cu} | 0 ...n.mliap.snap.nn.Ta06A => in.mliap.nn.Ta06A} | 2 +- ....Cu.g++.1 => log.03Mar21.mliap.nn.Cu.g++.1} | 16 ++++++++-------- ....Cu.g++.4 => log.03Mar21.mliap.nn.Cu.g++.4} | 16 ++++++++-------- ....g++.1 => log.03Mar21.mliap.nn.Ta06A.g++.1} | 18 +++++++++--------- ....g++.4 => log.03Mar21.mliap.nn.Ta06A.g++.4} | 18 +++++++++--------- potentials/{Ta06A.mliap.nn => Ta06A.nn.mliap} | 2 +- 10 files changed, 46 insertions(+), 37 deletions(-) delete mode 120000 examples/mliap/Ta06A.mliap.nn create mode 120000 examples/mliap/Ta06A.nn.mliap rename examples/mliap/{in.mliap.snap.nn.Cu => in.mliap.nn.Cu} (100%) rename examples/mliap/{in.mliap.snap.nn.Ta06A => in.mliap.nn.Ta06A} (97%) rename examples/mliap/{log.03Mar21.mliap.snap.nn.Cu.g++.1 => log.03Mar21.mliap.nn.Cu.g++.1} (90%) rename examples/mliap/{log.03Mar21.mliap.snap.nn.Cu.g++.4 => log.03Mar21.mliap.nn.Cu.g++.4} (89%) rename examples/mliap/{log.03Mar21.mliap.snap.nn.Ta06A.g++.1 => log.03Mar21.mliap.nn.Ta06A.g++.1} (91%) rename examples/mliap/{log.03Mar21.mliap.snap.nn.Ta06A.g++.4 => log.03Mar21.mliap.nn.Ta06A.g++.4} (90%) rename potentials/{Ta06A.mliap.nn => Ta06A.nn.mliap} (93%) diff --git a/examples/mliap/README b/examples/mliap/README index af848e42ba..c16fa218e0 100644 --- a/examples/mliap/README +++ b/examples/mliap/README @@ -101,3 +101,12 @@ pickle data that will execute arbitrary code during unpickling. Never load data that could have come from an untrusted source, or that could have been tampered with. Only load data you trust. +in.mliap.nn.Ta06A +------------------- +Run linear SNAP using the "nn" model style, equivalent to examples/snap/in.snap.Ta06A + +in.mliap.nn.cu +------------------------- +Run a neural network potential for Cu, a combination of SNAP descriptors and the "nn" model style + + diff --git a/examples/mliap/Ta06A.mliap.nn b/examples/mliap/Ta06A.mliap.nn deleted file mode 120000 index 4aab212e4f..0000000000 --- a/examples/mliap/Ta06A.mliap.nn +++ /dev/null @@ -1 +0,0 @@ -../../potentials/Ta06A.mliap.nn \ No newline at end of file diff --git a/examples/mliap/Ta06A.nn.mliap b/examples/mliap/Ta06A.nn.mliap new file mode 120000 index 0000000000..b3a3b9fdbd --- /dev/null +++ b/examples/mliap/Ta06A.nn.mliap @@ -0,0 +1 @@ +../../potentials/Ta06A.nn.mliap \ No newline at end of file diff --git a/examples/mliap/in.mliap.snap.nn.Cu b/examples/mliap/in.mliap.nn.Cu similarity index 100% rename from examples/mliap/in.mliap.snap.nn.Cu rename to examples/mliap/in.mliap.nn.Cu diff --git a/examples/mliap/in.mliap.snap.nn.Ta06A b/examples/mliap/in.mliap.nn.Ta06A similarity index 97% rename from examples/mliap/in.mliap.snap.nn.Ta06A rename to examples/mliap/in.mliap.nn.Ta06A index f33744184a..41c448a232 100644 --- a/examples/mliap/in.mliap.snap.nn.Ta06A +++ b/examples/mliap/in.mliap.nn.Ta06A @@ -24,7 +24,7 @@ mass 1 180.88 # choose potential -include Ta06A.mliap.nn +include Ta06A.nn.mliap # Setup output diff --git a/examples/mliap/log.03Mar21.mliap.snap.nn.Cu.g++.1 b/examples/mliap/log.03Mar21.mliap.nn.Cu.g++.1 similarity index 90% rename from examples/mliap/log.03Mar21.mliap.snap.nn.Cu.g++.1 rename to examples/mliap/log.03Mar21.mliap.nn.Cu.g++.1 index 678de992f7..151972e99a 100644 --- a/examples/mliap/log.03Mar21.mliap.snap.nn.Cu.g++.1 +++ b/examples/mliap/log.03Mar21.mliap.nn.Cu.g++.1 @@ -103,20 +103,20 @@ Step Temp E_pair c_energy TotEng Press v_press 80 75.426905 -4.0642423 -4.0642423 -4.0545307 7766.2217 -7766.2217 90 58.150738 -4.0620015 -4.0620015 -4.0545143 8668.0598 -8668.0598 100 52.301012 -4.0612408 -4.0612408 -4.0545067 9049.3141 -9049.3141 -Loop time of 12.8453 on 1 procs for 100 steps with 256 atoms +Loop time of 12.7584 on 1 procs for 100 steps with 256 atoms -Performance: 0.336 ns/day, 71.363 hours/ns, 7.785 timesteps/s +Performance: 0.339 ns/day, 70.880 hours/ns, 7.838 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 12.842 | 12.842 | 12.842 | 0.0 | 99.97 +Pair | 12.755 | 12.755 | 12.755 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.0014137 | 0.0014137 | 0.0014137 | 0.0 | 0.01 -Output | 0.00090703 | 0.00090703 | 0.00090703 | 0.0 | 0.01 -Modify | 0.0007583 | 0.0007583 | 0.0007583 | 0.0 | 0.01 -Other | | 0.0003434 | | | 0.00 +Comm | 0.0014069 | 0.0014069 | 0.0014069 | 0.0 | 0.01 +Output | 0.00085897 | 0.00085897 | 0.00085897 | 0.0 | 0.01 +Modify | 0.00075486 | 0.00075486 | 0.00075486 | 0.0 | 0.01 +Other | | 0.0003242 | | | 0.00 Nlocal: 256.000 ave 256 max 256 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -131,4 +131,4 @@ Total # of neighbors = 19968 Ave neighs/atom = 78.000000 Neighbor list builds = 0 Dangerous builds = 0 -Total wall time: 0:00:13 +Total wall time: 0:00:12 diff --git a/examples/mliap/log.03Mar21.mliap.snap.nn.Cu.g++.4 b/examples/mliap/log.03Mar21.mliap.nn.Cu.g++.4 similarity index 89% rename from examples/mliap/log.03Mar21.mliap.snap.nn.Cu.g++.4 rename to examples/mliap/log.03Mar21.mliap.nn.Cu.g++.4 index cc4e98a249..a7be3b1415 100644 --- a/examples/mliap/log.03Mar21.mliap.snap.nn.Cu.g++.4 +++ b/examples/mliap/log.03Mar21.mliap.nn.Cu.g++.4 @@ -103,20 +103,20 @@ Step Temp E_pair c_energy TotEng Press v_press 80 75.426905 -4.0642423 -4.0642423 -4.0545307 7766.2217 -7766.2217 90 58.150738 -4.0620015 -4.0620015 -4.0545143 8668.0598 -8668.0598 100 52.301012 -4.0612408 -4.0612408 -4.0545067 9049.3141 -9049.3141 -Loop time of 3.39121 on 4 procs for 100 steps with 256 atoms +Loop time of 3.22769 on 4 procs for 100 steps with 256 atoms -Performance: 1.274 ns/day, 18.840 hours/ns, 29.488 timesteps/s -100.1% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 1.338 ns/day, 17.932 hours/ns, 30.982 timesteps/s +100.0% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 3.3037 | 3.3421 | 3.3808 | 2.0 | 98.55 +Pair | 3.19 | 3.2037 | 3.2196 | 0.7 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.0084965 | 0.047256 | 0.085777 | 17.1 | 1.39 -Output | 0.00091401 | 0.00094114 | 0.00099209 | 0.0 | 0.03 -Modify | 0.00022695 | 0.00024041 | 0.00026185 | 0.0 | 0.01 -Other | | 0.0006503 | | | 0.02 +Comm | 0.0061415 | 0.022081 | 0.035855 | 8.9 | 0.68 +Output | 0.00093221 | 0.00094824 | 0.00098861 | 0.0 | 0.03 +Modify | 0.0002173 | 0.00022773 | 0.00024477 | 0.0 | 0.01 +Other | | 0.0006805 | | | 0.02 Nlocal: 64.0000 ave 64 max 64 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/mliap/log.03Mar21.mliap.snap.nn.Ta06A.g++.1 b/examples/mliap/log.03Mar21.mliap.nn.Ta06A.g++.1 similarity index 91% rename from examples/mliap/log.03Mar21.mliap.snap.nn.Ta06A.g++.1 rename to examples/mliap/log.03Mar21.mliap.nn.Ta06A.g++.1 index 58dd94a5f0..e22afa65f0 100644 --- a/examples/mliap/log.03Mar21.mliap.snap.nn.Ta06A.g++.1 +++ b/examples/mliap/log.03Mar21.mliap.nn.Ta06A.g++.1 @@ -38,7 +38,7 @@ mass 1 180.88 # choose potential -include Ta06A.mliap.nn +include Ta06A.nn.mliap # DATE: 2014-09-05 UNITS: metal CONTRIBUTOR: Aidan Thompson athomps@sandia.gov CITATION: Thompson, Swiler, Trott, Foiles and Tucker, arxiv.org, 1409.3880 (2014) # Definition of SNAP potential Ta_Cand06A @@ -125,20 +125,20 @@ Step Temp E_pair c_energy TotEng Press v_press 80 124.79303 -11.829099 -11.829099 -11.813094 1947.0715 -1947.0715 90 97.448054 -11.825592 -11.825592 -11.813094 2231.9563 -2231.9563 100 74.035418 -11.822589 -11.822589 -11.813094 2515.8526 -2515.8526 -Loop time of 2.93897 on 1 procs for 100 steps with 128 atoms +Loop time of 3.05207 on 1 procs for 100 steps with 128 atoms -Performance: 1.470 ns/day, 16.328 hours/ns, 34.026 timesteps/s +Performance: 1.415 ns/day, 16.956 hours/ns, 32.765 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 2.9368 | 2.9368 | 2.9368 | 0.0 | 99.93 +Pair | 3.0503 | 3.0503 | 3.0503 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.00074209 | 0.00074209 | 0.00074209 | 0.0 | 0.03 -Output | 0.00078955 | 0.00078955 | 0.00078955 | 0.0 | 0.03 -Modify | 0.00039202 | 0.00039202 | 0.00039202 | 0.0 | 0.01 -Other | | 0.0002685 | | | 0.01 +Comm | 0.00072395 | 0.00072395 | 0.00072395 | 0.0 | 0.02 +Output | 0.00050893 | 0.00050893 | 0.00050893 | 0.0 | 0.02 +Modify | 0.00037375 | 0.00037375 | 0.00037375 | 0.0 | 0.01 +Other | | 0.0001878 | | | 0.01 Nlocal: 128.000 ave 128 max 128 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -154,4 +154,4 @@ Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 -Total wall time: 0:00:02 +Total wall time: 0:00:03 diff --git a/examples/mliap/log.03Mar21.mliap.snap.nn.Ta06A.g++.4 b/examples/mliap/log.03Mar21.mliap.nn.Ta06A.g++.4 similarity index 90% rename from examples/mliap/log.03Mar21.mliap.snap.nn.Ta06A.g++.4 rename to examples/mliap/log.03Mar21.mliap.nn.Ta06A.g++.4 index 31ca171200..b0fdd57ce2 100644 --- a/examples/mliap/log.03Mar21.mliap.snap.nn.Ta06A.g++.4 +++ b/examples/mliap/log.03Mar21.mliap.nn.Ta06A.g++.4 @@ -38,7 +38,7 @@ mass 1 180.88 # choose potential -include Ta06A.mliap.nn +include Ta06A.nn.mliap # DATE: 2014-09-05 UNITS: metal CONTRIBUTOR: Aidan Thompson athomps@sandia.gov CITATION: Thompson, Swiler, Trott, Foiles and Tucker, arxiv.org, 1409.3880 (2014) # Definition of SNAP potential Ta_Cand06A @@ -125,20 +125,20 @@ Step Temp E_pair c_energy TotEng Press v_press 80 124.79303 -11.829099 -11.829099 -11.813094 1947.0715 -1947.0715 90 97.448054 -11.825592 -11.825592 -11.813094 2231.9563 -2231.9563 100 74.035418 -11.822589 -11.822589 -11.813094 2515.8526 -2515.8526 -Loop time of 0.806392 on 4 procs for 100 steps with 128 atoms +Loop time of 0.858301 on 4 procs for 100 steps with 128 atoms -Performance: 5.357 ns/day, 4.480 hours/ns, 124.009 timesteps/s -100.0% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 5.033 ns/day, 4.768 hours/ns, 116.509 timesteps/s +100.2% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.75456 | 0.77908 | 0.7935 | 1.7 | 96.61 +Pair | 0.75351 | 0.79999 | 0.85429 | 4.2 | 93.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.0116 | 0.026033 | 0.050547 | 9.2 | 3.23 -Output | 0.00071782 | 0.00075547 | 0.0008103 | 0.0 | 0.09 -Modify | 0.00011633 | 0.00012274 | 0.0001295 | 0.0 | 0.02 -Other | | 0.0004031 | | | 0.05 +Comm | 0.0026857 | 0.057019 | 0.10354 | 15.8 | 6.64 +Output | 0.00078796 | 0.00080864 | 0.00085671 | 0.0 | 0.09 +Modify | 0.00011437 | 0.00012275 | 0.00013339 | 0.0 | 0.01 +Other | | 0.0003564 | | | 0.04 Nlocal: 32.0000 ave 32 max 32 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/potentials/Ta06A.mliap.nn b/potentials/Ta06A.nn.mliap similarity index 93% rename from potentials/Ta06A.mliap.nn rename to potentials/Ta06A.nn.mliap index 01246354c5..a5b2f0bfce 100644 --- a/potentials/Ta06A.mliap.nn +++ b/potentials/Ta06A.nn.mliap @@ -11,7 +11,7 @@ variable zblz equal 73 pair_style hybrid/overlay & zbl ${zblcutinner} ${zblcutouter} & -mliap model nn Ta06A_nn.mliap.model & +mliap model nn Ta06A.nn.mliap.model & descriptor sna Ta06A.mliap.descriptor pair_coeff 1 1 zbl ${zblz} ${zblz} pair_coeff * * mliap Ta From 862a5ad2b64fcbf05a7716c0048a2cccaa8163ce Mon Sep 17 00:00:00 2001 From: Aidan Thompson Date: Wed, 3 Mar 2021 12:07:45 -0700 Subject: [PATCH 074/249] Cleaned up names of PyTorch files --- examples/mliap/Ta06A.pytorch.mliap | 1 + examples/mliap/in.mliap.pytorch.Ta06A | 2 +- .../log.04Dec20.mliap.pytorch.Ta06A.g++.1 | 32 ++++++++--------- .../log.04Dec20.mliap.pytorch.Ta06A.g++.4 | 34 +++++++++---------- potentials/README | 3 ++ ...a06A.mliap.pytorch => Ta06A.pytorch.mliap} | 0 6 files changed, 38 insertions(+), 34 deletions(-) create mode 120000 examples/mliap/Ta06A.pytorch.mliap rename potentials/{Ta06A.mliap.pytorch => Ta06A.pytorch.mliap} (100%) diff --git a/examples/mliap/Ta06A.pytorch.mliap b/examples/mliap/Ta06A.pytorch.mliap new file mode 120000 index 0000000000..22bb47850e --- /dev/null +++ b/examples/mliap/Ta06A.pytorch.mliap @@ -0,0 +1 @@ +../../potentials/Ta06A.pytorch.mliap \ No newline at end of file diff --git a/examples/mliap/in.mliap.pytorch.Ta06A b/examples/mliap/in.mliap.pytorch.Ta06A index 59cdcc8c81..e346c8a864 100644 --- a/examples/mliap/in.mliap.pytorch.Ta06A +++ b/examples/mliap/in.mliap.pytorch.Ta06A @@ -24,7 +24,7 @@ mass 1 180.88 # choose potential -include Ta06A.mliap.pytorch +include Ta06A.pytorch.mliap # Setup output diff --git a/examples/mliap/log.04Dec20.mliap.pytorch.Ta06A.g++.1 b/examples/mliap/log.04Dec20.mliap.pytorch.Ta06A.g++.1 index f56a79650e..0527e40757 100644 --- a/examples/mliap/log.04Dec20.mliap.pytorch.Ta06A.g++.1 +++ b/examples/mliap/log.04Dec20.mliap.pytorch.Ta06A.g++.1 @@ -1,5 +1,5 @@ -LAMMPS (30 Nov 2020) - using 48 OpenMP thread(s) per MPI task +LAMMPS (10 Feb 2021) + using 1 OpenMP thread(s) per MPI task # Demonstrate MLIAP/PyTorch interface to linear SNAP potential # Initialize simulation @@ -32,13 +32,13 @@ Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (13.264000 13.264000 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 128 atoms - create_atoms CPU = 0.002 seconds + create_atoms CPU = 0.000 seconds mass 1 180.88 # choose potential -include Ta06A.mliap.pytorch +include Ta06A.pytorch.mliap # DATE: 2014-09-05 UNITS: metal CONTRIBUTOR: Aidan Thompson athomps@sandia.gov CITATION: Thompson, Swiler, Trott, Foiles and Tucker, arxiv.org, 1409.3880 (2014) # Definition of SNAP potential Ta_Cand06A @@ -50,9 +50,9 @@ variable zblz equal 73 # Specify hybrid with SNAP, ZBL -pair_style hybrid/overlay zbl ${zblcutinner} ${zblcutouter} mliap model mliappy Ta06A.mliap.pytorch.model.pkl descriptor sna Ta06A.mliap.descriptor -pair_style hybrid/overlay zbl 4 ${zblcutouter} mliap model mliappy Ta06A.mliap.pytorch.model.pkl descriptor sna Ta06A.mliap.descriptor -pair_style hybrid/overlay zbl 4 4.8 mliap model mliappy Ta06A.mliap.pytorch.model.pkl descriptor sna Ta06A.mliap.descriptor +pair_style hybrid/overlay zbl ${zblcutinner} ${zblcutouter} mliap model mliappy Ta06A.mliap.pytorch.model.pt descriptor sna Ta06A.mliap.descriptor +pair_style hybrid/overlay zbl 4 ${zblcutouter} mliap model mliappy Ta06A.mliap.pytorch.model.pt descriptor sna Ta06A.mliap.descriptor +pair_style hybrid/overlay zbl 4 4.8 mliap model mliappy Ta06A.mliap.pytorch.model.pt descriptor sna Ta06A.mliap.descriptor Loading python model complete. Reading potential file Ta06A.mliap.descriptor with DATE: 2014-09-05 SNAP keyword rcutfac 4.67637 @@ -112,7 +112,7 @@ Neighbor list info ... pair build: full/bin/atomonly stencil: full/bin/3d bin: standard -Per MPI rank memory allocation (min/avg/max) = 159.8 | 159.8 | 159.8 Mbytes +Per MPI rank memory allocation (min/avg/max) = 18.15 | 18.15 | 18.15 Mbytes Step Temp E_pair c_energy TotEng Press v_press 0 300 -11.85157 -11.85157 -11.813095 2717.1661 -2717.1661 10 296.01467 -11.851059 -11.851059 -11.813095 2697.4796 -2697.4796 @@ -125,20 +125,20 @@ Step Temp E_pair c_energy TotEng Press v_press 80 124.79303 -11.829099 -11.829099 -11.813094 1947.0715 -1947.0715 90 97.448054 -11.825592 -11.825592 -11.813094 2231.9563 -2231.9563 100 74.035418 -11.822589 -11.822589 -11.813094 2515.8526 -2515.8526 -Loop time of 2.00236 on 48 procs for 100 steps with 128 atoms +Loop time of 2.0472 on 1 procs for 100 steps with 128 atoms -Performance: 2.157 ns/day, 11.124 hours/ns, 49.941 timesteps/s -288.8% CPU use with 1 MPI tasks x 48 OpenMP threads +Performance: 2.110 ns/day, 11.373 hours/ns, 48.847 timesteps/s +100.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 1.9998 | 1.9998 | 1.9998 | 0.0 | 99.87 +Pair | 2.0443 | 2.0443 | 2.0443 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.0011814 | 0.0011814 | 0.0011814 | 0.0 | 0.06 -Output | 0.00059724 | 0.00059724 | 0.00059724 | 0.0 | 0.03 -Modify | 0.00047352 | 0.00047352 | 0.00047352 | 0.0 | 0.02 -Other | | 0.0003468 | | | 0.02 +Comm | 0.001157 | 0.001157 | 0.001157 | 0.0 | 0.06 +Output | 0.00080857 | 0.00080857 | 0.00080857 | 0.0 | 0.04 +Modify | 0.00053188 | 0.00053188 | 0.00053188 | 0.0 | 0.03 +Other | | 0.0004304 | | | 0.02 Nlocal: 128.000 ave 128 max 128 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/mliap/log.04Dec20.mliap.pytorch.Ta06A.g++.4 b/examples/mliap/log.04Dec20.mliap.pytorch.Ta06A.g++.4 index 7f1bc818d1..3c5bf24bf2 100644 --- a/examples/mliap/log.04Dec20.mliap.pytorch.Ta06A.g++.4 +++ b/examples/mliap/log.04Dec20.mliap.pytorch.Ta06A.g++.4 @@ -1,5 +1,5 @@ -LAMMPS (30 Nov 2020) - using 48 OpenMP thread(s) per MPI task +LAMMPS (10 Feb 2021) + using 1 OpenMP thread(s) per MPI task # Demonstrate MLIAP/PyTorch interface to linear SNAP potential # Initialize simulation @@ -32,13 +32,13 @@ Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (13.264000 13.264000 1 by 2 by 2 MPI processor grid create_atoms 1 box Created 128 atoms - create_atoms CPU = 0.002 seconds + create_atoms CPU = 0.000 seconds mass 1 180.88 # choose potential -include Ta06A.mliap.pytorch +include Ta06A.pytorch.mliap # DATE: 2014-09-05 UNITS: metal CONTRIBUTOR: Aidan Thompson athomps@sandia.gov CITATION: Thompson, Swiler, Trott, Foiles and Tucker, arxiv.org, 1409.3880 (2014) # Definition of SNAP potential Ta_Cand06A @@ -50,9 +50,9 @@ variable zblz equal 73 # Specify hybrid with SNAP, ZBL -pair_style hybrid/overlay zbl ${zblcutinner} ${zblcutouter} mliap model mliappy Ta06A.mliap.pytorch.model.pkl descriptor sna Ta06A.mliap.descriptor -pair_style hybrid/overlay zbl 4 ${zblcutouter} mliap model mliappy Ta06A.mliap.pytorch.model.pkl descriptor sna Ta06A.mliap.descriptor -pair_style hybrid/overlay zbl 4 4.8 mliap model mliappy Ta06A.mliap.pytorch.model.pkl descriptor sna Ta06A.mliap.descriptor +pair_style hybrid/overlay zbl ${zblcutinner} ${zblcutouter} mliap model mliappy Ta06A.mliap.pytorch.model.pt descriptor sna Ta06A.mliap.descriptor +pair_style hybrid/overlay zbl 4 ${zblcutouter} mliap model mliappy Ta06A.mliap.pytorch.model.pt descriptor sna Ta06A.mliap.descriptor +pair_style hybrid/overlay zbl 4 4.8 mliap model mliappy Ta06A.mliap.pytorch.model.pt descriptor sna Ta06A.mliap.descriptor Loading python model complete. Reading potential file Ta06A.mliap.descriptor with DATE: 2014-09-05 SNAP keyword rcutfac 4.67637 @@ -112,7 +112,7 @@ Neighbor list info ... pair build: full/bin/atomonly stencil: full/bin/3d bin: standard -Per MPI rank memory allocation (min/avg/max) = 159.7 | 159.7 | 159.7 Mbytes +Per MPI rank memory allocation (min/avg/max) = 18.06 | 18.06 | 18.06 Mbytes Step Temp E_pair c_energy TotEng Press v_press 0 300 -11.85157 -11.85157 -11.813095 2717.1661 -2717.1661 10 296.01467 -11.851059 -11.851059 -11.813095 2697.4796 -2697.4796 @@ -125,20 +125,20 @@ Step Temp E_pair c_energy TotEng Press v_press 80 124.79303 -11.829099 -11.829099 -11.813094 1947.0715 -1947.0715 90 97.448054 -11.825592 -11.825592 -11.813094 2231.9563 -2231.9563 100 74.035418 -11.822589 -11.822589 -11.813094 2515.8526 -2515.8526 -Loop time of 0.562802 on 192 procs for 100 steps with 128 atoms +Loop time of 0.572344 on 4 procs for 100 steps with 128 atoms -Performance: 7.676 ns/day, 3.127 hours/ns, 177.682 timesteps/s -99.7% CPU use with 4 MPI tasks x 48 OpenMP threads +Performance: 7.548 ns/day, 3.180 hours/ns, 174.720 timesteps/s +100.6% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.53583 | 0.54622 | 0.55401 | 0.9 | 97.05 +Pair | 0.51796 | 0.5401 | 0.56608 | 2.4 | 94.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.0071442 | 0.01491 | 0.025289 | 5.4 | 2.65 -Output | 0.00092525 | 0.00095771 | 0.0010166 | 0.0 | 0.17 -Modify | 0.00014479 | 0.00015043 | 0.00015893 | 0.0 | 0.03 -Other | | 0.0005624 | | | 0.10 +Comm | 0.0044844 | 0.030393 | 0.052464 | 10.2 | 5.31 +Output | 0.001 | 0.0010351 | 0.0011083 | 0.1 | 0.18 +Modify | 0.0001468 | 0.00016417 | 0.00017977 | 0.0 | 0.03 +Other | | 0.0006567 | | | 0.11 Nlocal: 32.0000 ave 32 max 32 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -154,4 +154,4 @@ Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 -Total wall time: 0:00:02 +Total wall time: 0:00:05 diff --git a/potentials/README b/potentials/README index 63b32b6f4a..fbc49f8613 100644 --- a/potentials/README +++ b/potentials/README @@ -100,6 +100,9 @@ meam.spline modified EAM (MEAM) spline potential meam.sw.spline modified EAM (MEAM) Stillinger-Weber spline potential mesocnt mesoscopic carbon nanotube (CNT) potential mgpt model generalized pseudopotential theory (MGPT) potential +mliap MLIAP potential +mliap.descriptor MLIAP potential descriptor +mliap.model MLIAP potential model nb3b.harmonic nonbonded 3-body harmonic potential poly polymorphic 3-body potential reax ReaxFF potential (see README.reax for more info) diff --git a/potentials/Ta06A.mliap.pytorch b/potentials/Ta06A.pytorch.mliap similarity index 100% rename from potentials/Ta06A.mliap.pytorch rename to potentials/Ta06A.pytorch.mliap From 2f9cca97a9ec13b457c3dcc325a41006fd0717b6 Mon Sep 17 00:00:00 2001 From: Aidan Thompson Date: Wed, 3 Mar 2021 13:12:02 -0700 Subject: [PATCH 075/249] Removed static functions and cmath include from header --- src/MLIAP/mliap_model_nn.cpp | 54 ++++++++++++++++++++++++++---------- src/MLIAP/mliap_model_nn.h | 18 ++++++------ 2 files changed, 48 insertions(+), 24 deletions(-) diff --git a/src/MLIAP/mliap_model_nn.cpp b/src/MLIAP/mliap_model_nn.cpp index 018641e3c9..76b60bbb71 100644 --- a/src/MLIAP/mliap_model_nn.cpp +++ b/src/MLIAP/mliap_model_nn.cpp @@ -11,6 +11,10 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ +/* ---------------------------------------------------------------------- + Contributing author: Pedro Antonio Santos Flórez (UNLV) +------------------------------------------------------------------------- */ + #include "mliap_model_nn.h" #include "pair_mliap.h" #include "mliap_data.h" @@ -20,6 +24,8 @@ #include "memory.h" #include "tokenizer.h" +#include + using namespace LAMMPS_NS; #define MAXLINE 1024 @@ -52,9 +58,9 @@ MLIAPModelNN::~MLIAPModelNN() int MLIAPModelNN::get_nparams() { - if (nparams == 0) { + if (nparams == 0) if (ndescriptors == 0) error->all(FLERR,"ndescriptors not defined"); - } + return nparams; } @@ -71,7 +77,7 @@ void MLIAPModelNN::read_coeffs(char *coefffilename) coefffilename,utils::getsyserror())); } - char line[MAXLINE],*ptr, *tstr; + char line[MAXLINE], *ptr, *tstr; int eof = 0; int n; @@ -199,10 +205,8 @@ void MLIAPModelNN::read_coeffs(char *coefffilename) } } } - if (comm->me == 0) fclose(fpcoeff); } - /* ---------------------------------------------------------------------- Calculate model gradients w.r.t descriptors for each atom beta_i = dE(B_i)/dB_i @@ -231,19 +235,28 @@ void MLIAPModelNN::compute_gradients(MLIAPData* data) // forwardprop // input - hidden1 + for (int n=0; n < nnodes[0]; n++) { nodes[0][n] = 0; for (int icoeff = 0; icoeff < data->ndescriptors; icoeff++) { - nodes[0][n] += coeffi[n*((data->ndescriptors)+1)+icoeff+1] * (data->descriptors[ii][icoeff] - scalei[0][icoeff]) / scalei[1][icoeff]; + nodes[0][n] += coeffi[n*((data->ndescriptors)+1)+icoeff+1] * + (data->descriptors[ii][icoeff] - scalei[0][icoeff]) / + scalei[1][icoeff]; } if (activation[0] == 1) { - nodes[0][n] = sigm(nodes[0][n] + coeffi[n*((data->ndescriptors)+1)], dnodes[0][n]); + nodes[0][n] = sigm(nodes[0][n] + + coeffi[n*((data->ndescriptors)+1)], + dnodes[0][n]); } else if (activation[0] == 2) { - nodes[0][n] = tanh(nodes[0][n] + coeffi[n*((data->ndescriptors)+1)], dnodes[0][n]); + nodes[0][n] = tanh(nodes[0][n] + + coeffi[n*((data->ndescriptors)+1)], + dnodes[0][n]); } else if (activation[0] == 3) { - nodes[0][n] = relu(nodes[0][n] + coeffi[n*((data->ndescriptors)+1)], dnodes[0][n]); + nodes[0][n] = relu(nodes[0][n] + + coeffi[n*((data->ndescriptors)+1)], + dnodes[0][n]); } else { nodes[0][n] += coeffi[n*((data->ndescriptors)+1)]; @@ -252,6 +265,7 @@ void MLIAPModelNN::compute_gradients(MLIAPData* data) } // hidden~output + int k = 0; if (nl > 1) { k += ((data->ndescriptors)+1)*nnodes[0]; @@ -259,16 +273,23 @@ void MLIAPModelNN::compute_gradients(MLIAPData* data) for (int n=0; n < nnodes[l]; n++) { nodes[l][n] = 0; for (int j=0; j < nnodes[l-1]; j++) { - nodes[l][n] += coeffi[k+n*(nnodes[l-1]+1)+j+1] * nodes[l-1][j]; + nodes[l][n] += coeffi[k+n*(nnodes[l-1]+1)+j+1] * + nodes[l-1][j]; } if (activation[l] == 1) { - nodes[l][n] = sigm(nodes[l][n] + coeffi[k+n*(nnodes[l-1]+1)], dnodes[l][n]); + nodes[l][n] = sigm(nodes[l][n] + + coeffi[k+n*(nnodes[l-1]+1)], + dnodes[l][n]); } else if (activation[l] == 2) { - nodes[l][n] = tanh(nodes[l][n] + coeffi[k+n*(nnodes[l-1]+1)], dnodes[l][n]); + nodes[l][n] = tanh(nodes[l][n] + + coeffi[k+n*(nnodes[l-1]+1)], + dnodes[l][n]); } else if (activation[l] == 3) { - nodes[l][n] = relu(nodes[l][n] + coeffi[k+n*(nnodes[l-1]+1)], dnodes[l][n]); + nodes[l][n] = relu(nodes[l][n] + + coeffi[k+n*(nnodes[l-1]+1)], + dnodes[l][n]); } else { nodes[l][n] += coeffi[k+n*(nnodes[l-1]+1)]; @@ -297,7 +318,8 @@ void MLIAPModelNN::compute_gradients(MLIAPData* data) for (int n=0; n= 1) { bnodes[l-1][n] *= dnodes[l-1][n]; @@ -309,7 +331,9 @@ void MLIAPModelNN::compute_gradients(MLIAPData* data) for (int icoeff = 0; icoeff < data->ndescriptors; icoeff++) { data->betas[ii][icoeff] = 0; for (int j=0; jbetas[ii][icoeff] += coeffi[j*((data->ndescriptors)+1)+icoeff+1] * bnodes[0][j]; + data->betas[ii][icoeff] += + coeffi[j*((data->ndescriptors)+1)+icoeff+1] * + bnodes[0][j]; } data->betas[ii][icoeff] = data->betas[ii][icoeff]/scalei[1][icoeff]; } diff --git a/src/MLIAP/mliap_model_nn.h b/src/MLIAP/mliap_model_nn.h index 8facf9d446..abdb9dec0f 100644 --- a/src/MLIAP/mliap_model_nn.h +++ b/src/MLIAP/mliap_model_nn.h @@ -15,7 +15,6 @@ #define LMP_MLIAP_MODEL_NN_H #include "mliap_model.h" -#include namespace LAMMPS_NS { @@ -38,23 +37,20 @@ protected: double ***scale; // element scale values double **coeffelem; // element coefficients virtual void read_coeffs(char *); -}; -} - -static inline double sigm(double x, double &deriv) { + inline double sigm(double x, double &deriv) { double expl = 1./(1.+exp(-x)); deriv = expl*(1-expl); return expl; -} + } -static inline double tanh(double x, double &deriv) { + inline double tanh(double x, double &deriv) { double expl = 2./(1.+exp(-2.*x))-1; deriv = 1.-expl*expl; return expl; -} + } -static inline double relu(double x, double &deriv) { + inline double relu(double x, double &deriv) { if (x > 0) { deriv = 1.; return x; @@ -62,6 +58,10 @@ static inline double relu(double x, double &deriv) { deriv = 0.; return 0; } + } + +}; + } #endif From cf04303daf0b33e7ff488ba42460eca10d1ebf6b Mon Sep 17 00:00:00 2001 From: Aidan Thompson Date: Wed, 3 Mar 2021 14:27:04 -0700 Subject: [PATCH 076/249] Final edits to doc page --- doc/src/pair_mliap.rst | 4 ++-- doc/utils/sphinx-config/false_positives.txt | 5 +++++ 2 files changed, 7 insertions(+), 2 deletions(-) diff --git a/doc/src/pair_mliap.rst b/doc/src/pair_mliap.rst index 7ef7380abc..4c22c0ee9a 100644 --- a/doc/src/pair_mliap.rst +++ b/doc/src/pair_mliap.rst @@ -98,10 +98,10 @@ and followed by a sequence of a string and an integer for each layer: * nnodes = Number of nodes This is followed by one block for each of the *nelem* elements. Each block consists -of *scale0* minimum values, *scale1* (maximum - minimum) values, +of *scale0* minimum value, *scale1* (maximum - minimum) value, in order to normalize the descriptors, followed by *nparams* parameters, including *bias* and *weights* of the model, starting with the first node of the first layer -and so on, max. 30 parameters per line. +and so on, with a maximum of 30 values per line. Notes on mliappy models: When the *model* keyword is *mliappy*, the filename should end in '.pt', diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index 9937a98850..dd853c3cbc 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -2096,6 +2096,7 @@ ncol ncorr ncount nd +ndescriptors ndihedrals ndihedraltypes Ndihedraltype @@ -2156,6 +2157,7 @@ niu Nk nktv nl +nlayers nlen Nlines nlo @@ -2171,6 +2173,7 @@ Nmin nmin Nmols nn +nnodes Nocedal nocite nocoeff @@ -2651,6 +2654,7 @@ reinit relaxbox relink relTol +relu remappings remd Ren @@ -2878,6 +2882,7 @@ si SiC Siepmann Sievers +sigmoid Sij Sikandar Silbert From 26086e04a5ee7563b89062bbb9079a871254e641 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 3 Mar 2021 17:59:05 -0500 Subject: [PATCH 077/249] add option to set the runtime path on installation (vs. the default to remove it) --- cmake/CMakeLists.txt | 9 ++++++++- doc/src/Build_basics.rst | 12 ++++++++++++ doc/src/Howto_cmake.rst | 2 ++ 3 files changed, 22 insertions(+), 1 deletion(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index f67699c54d..0d3b80f9d8 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -26,7 +26,14 @@ find_package(Git) # by default, install into $HOME/.local (not /usr/local), so that no root access (and sudo!!) is needed if(CMAKE_INSTALL_PREFIX_INITIALIZED_TO_DEFAULT) - set(CMAKE_INSTALL_PREFIX "$ENV{HOME}/.local" CACHE PATH "default install path" FORCE ) + set(CMAKE_INSTALL_PREFIX "$ENV{HOME}/.local" CACHE PATH "Default install path" FORCE) +endif() + +# If enabled, no need to use LD_LIBRARY_PATH / DYLD_LIBRARY_PATH when installed +option(LAMMPS_INSTALL_RPATH "Set runtime path for shared libraries linked to LAMMPS binaries" OFF) +if (LAMMPS_INSTALL_RPATH) + set(CMAKE_INSTALL_RPATH ${CMAKE_INSTALL_PREFIX}/${CMAKE_INSTALL_LIBDIR}) + set(CMAKE_INSTALL_RPATH_USE_LINK_PATH ON) endif() # Cmake modules/macros are in a subdirectory to keep this file cleaner diff --git a/doc/src/Build_basics.rst b/doc/src/Build_basics.rst index c7baa21e62..45cd648764 100644 --- a/doc/src/Build_basics.rst +++ b/doc/src/Build_basics.rst @@ -526,6 +526,18 @@ you want to copy files to is protected. make # perform make after CMake command make install # perform the installation into prefix + By default CMake will remove any runtime path settings for shared + libraries so you may have to set or modify the ``LD_LIBRARY_PATH`` + (or ``DYLD_LIBRARY_PATH``) environment variable, if you are installing + into a non-system location. If you set the CMake variable + ``LAMMPS_INSTALL_RPATH`` to ``on``, however, the paths for any + linked shared libraries and the library installation folder for the + LAMMPS library will be embedded and thus avoiding the requirement + to set environment variables to find shared libraries. The ``off`` + setting is usually preferred for packaged binaries or when setting + up environment modules, the ``on`` setting is more convenient for + installation into a non-system or personal folder. + .. tab:: Traditional make There is no "install" option in the ``src/Makefile`` for LAMMPS. diff --git a/doc/src/Howto_cmake.rst b/doc/src/Howto_cmake.rst index 6d597f8a7f..c23113b0a5 100644 --- a/doc/src/Howto_cmake.rst +++ b/doc/src/Howto_cmake.rst @@ -296,6 +296,8 @@ Some common CMake variables - Description * - ``CMAKE_INSTALL_PREFIX`` - root directory of install location for ``make install`` (default: ``$HOME/.local``) + * - ``LAMMPS_INSTALL_RPATH`` + - set or remove runtime path setting from binaries for ``make install`` (default: ``off``) * - ``CMAKE_BUILD_TYPE`` - controls compilation options: one of ``RelWithDebInfo`` (default), ``Release``, ``Debug``, ``MinSizeRel`` From 897c337e1c3faa31f9540815b806f05a269989f6 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 3 Mar 2021 21:27:05 -0500 Subject: [PATCH 078/249] apply suggested improvements and clarifications --- cmake/CMakeLists.txt | 2 +- doc/src/Build_basics.rst | 24 +++++++++++++----------- 2 files changed, 14 insertions(+), 12 deletions(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 0d3b80f9d8..06600d02c4 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -32,7 +32,7 @@ endif() # If enabled, no need to use LD_LIBRARY_PATH / DYLD_LIBRARY_PATH when installed option(LAMMPS_INSTALL_RPATH "Set runtime path for shared libraries linked to LAMMPS binaries" OFF) if (LAMMPS_INSTALL_RPATH) - set(CMAKE_INSTALL_RPATH ${CMAKE_INSTALL_PREFIX}/${CMAKE_INSTALL_LIBDIR}) + set(CMAKE_INSTALL_RPATH ${CMAKE_INSTALL_FULL_LIBDIR}) set(CMAKE_INSTALL_RPATH_USE_LINK_PATH ON) endif() diff --git a/doc/src/Build_basics.rst b/doc/src/Build_basics.rst index 45cd648764..5e2235e29b 100644 --- a/doc/src/Build_basics.rst +++ b/doc/src/Build_basics.rst @@ -526,17 +526,19 @@ you want to copy files to is protected. make # perform make after CMake command make install # perform the installation into prefix - By default CMake will remove any runtime path settings for shared - libraries so you may have to set or modify the ``LD_LIBRARY_PATH`` - (or ``DYLD_LIBRARY_PATH``) environment variable, if you are installing - into a non-system location. If you set the CMake variable - ``LAMMPS_INSTALL_RPATH`` to ``on``, however, the paths for any - linked shared libraries and the library installation folder for the - LAMMPS library will be embedded and thus avoiding the requirement - to set environment variables to find shared libraries. The ``off`` - setting is usually preferred for packaged binaries or when setting - up environment modules, the ``on`` setting is more convenient for - installation into a non-system or personal folder. + During the installation process CMake will by default remove any runtime + path settings for loading shared libraries. Because of this you may + have to set or modify the ``LD_LIBRARY_PATH`` (or ``DYLD_LIBRARY_PATH``) + environment variable, if you are installing LAMMPS into a non-system + location and/or are linking to libraries in a non-system location that + depend on such runtime path settings. + As an alternative you may set the CMake variable ``LAMMPS_INSTALL_RPATH`` + to ``on`` and then the runtime paths for any linked shared libraries + and the library installation folder for the LAMMPS library will be + embedded and thus the requirement to set environment variables is avoided. + The ``off`` setting is usually preferred for packaged binaries or when + setting up environment modules, the ``on`` setting is more convenient + for installing software into a non-system or personal folder. .. tab:: Traditional make From 73c874a04242ffd18afc4f37d63f05d52ebff48c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 3 Mar 2021 21:29:59 -0500 Subject: [PATCH 079/249] whitespace --- src/utils.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/utils.cpp b/src/utils.cpp index 6e1b585242..ea336e5d3a 100644 --- a/src/utils.cpp +++ b/src/utils.cpp @@ -1658,7 +1658,7 @@ extern "C" { (*matchlen)++; return 1; } - } + } return 0; } From 31cf07947ec4d921bfd151b47f0906c1698ade52 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Pedro=20Antonio=20Santos=20Fl=C3=B3rez?= Date: Thu, 4 Mar 2021 03:11:45 -0300 Subject: [PATCH 080/249] fix typo --- src/MLIAP/mliap_model_nn.cpp | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/src/MLIAP/mliap_model_nn.cpp b/src/MLIAP/mliap_model_nn.cpp index 76b60bbb71..cd533e8599 100644 --- a/src/MLIAP/mliap_model_nn.cpp +++ b/src/MLIAP/mliap_model_nn.cpp @@ -200,7 +200,8 @@ void MLIAPModelNN::read_coeffs(char *coefffilename) } l += nwords; if (l == nparams) { - stats = 0; + stats = 1; + l = 0; ielem++; } } From 3bda036ca5958a36914e967bce72629586683079 Mon Sep 17 00:00:00 2001 From: Aidan Thompson Date: Thu, 4 Mar 2021 08:49:06 -0700 Subject: [PATCH 081/249] Eliminated shortcut exit that was causing memory overflow --- src/MLIAP/mliap_data.cpp | 9 +++++---- 1 file changed, 5 insertions(+), 4 deletions(-) diff --git a/src/MLIAP/mliap_data.cpp b/src/MLIAP/mliap_data.cpp index 8eff580dd7..be8d165611 100644 --- a/src/MLIAP/mliap_data.cpp +++ b/src/MLIAP/mliap_data.cpp @@ -210,10 +210,11 @@ void MLIAPData::grow_neigharrays() int *numneigh = list->numneigh; int **firstneigh = list->firstneigh; - int iilast = list->inum-1; - int ilast = list->ilist[iilast]; - int upperbound = firstneigh[ilast] - firstneigh[0] + numneigh[ilast]; - if (nneigh_max >= upperbound) return; + // This saves some time, but is not always correct + // int iilast = list->inum-1; + // int ilast = list->ilist[iilast]; + // int upperbound = firstneigh[ilast] - firstneigh[0] + numneigh[ilast]; + // if (nneigh_max >= upperbound) return; double **x = atom->x; int *type = atom->type; From add929fa0607432383eb069615992957e28a2ba4 Mon Sep 17 00:00:00 2001 From: Aidan Thompson Date: Thu, 4 Mar 2021 11:48:42 -0700 Subject: [PATCH 082/249] Removed incorrect and useless early-exit --- src/MLIAP/mliap_data.cpp | 17 ++++++----------- 1 file changed, 6 insertions(+), 11 deletions(-) diff --git a/src/MLIAP/mliap_data.cpp b/src/MLIAP/mliap_data.cpp index be8d165611..55b9e02bc9 100644 --- a/src/MLIAP/mliap_data.cpp +++ b/src/MLIAP/mliap_data.cpp @@ -102,6 +102,7 @@ void MLIAPData::generate_neighdata(NeighList* list_in, int eflag_in, int vflag_i double **x = atom->x; int *type = atom->type; + int *ilist = list->ilist; int *numneigh = list->numneigh; int **firstneigh = list->firstneigh; @@ -146,8 +147,8 @@ void MLIAPData::generate_neighdata(NeighList* list_in, int eflag_in, int vflag_i grow_neigharrays(); int ij = 0; - for (int ii = 0; ii < list->inum; ii++) { - const int i = list->ilist[ii]; + for (int ii = 0; ii < natoms; ii++) { + const int i = ilist[ii]; const double xtmp = x[i][0]; const double ytmp = x[i][1]; @@ -207,21 +208,15 @@ void MLIAPData::grow_neigharrays() // grow neighbor arrays if necessary + int *ilist = list->ilist; int *numneigh = list->numneigh; int **firstneigh = list->firstneigh; - - // This saves some time, but is not always correct - // int iilast = list->inum-1; - // int ilast = list->ilist[iilast]; - // int upperbound = firstneigh[ilast] - firstneigh[0] + numneigh[ilast]; - // if (nneigh_max >= upperbound) return; - double **x = atom->x; int *type = atom->type; int nneigh = 0; - for (int ii = 0; ii < list->inum; ii++) { - const int i = list->ilist[ii]; + for (int ii = 0; ii < natomneigh; ii++) { + const int i = ilist[ii]; const double xtmp = x[i][0]; const double ytmp = x[i][1]; From 38586669f854142e0b663a4c5065321030c338ff Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Pedro=20Antonio=20Santos=20Fl=C3=B3rez?= Date: Thu, 4 Mar 2021 19:03:11 -0300 Subject: [PATCH 083/249] Removed compute*.dat and *v2 files --- examples/mliap/compute.quadratic.gg0.dat | 17 -- examples/mliap/compute.quadratic.gg1.dat | 17 -- examples/mliap/compute.snap.gg0.dat | 17 -- examples/mliap/compute.snap.gg1.dat | 17 -- examples/mliap/log.Ta06_v2 | 156 ------------- examples/mliap/log.WBe_v2 | 167 -------------- examples/mliap/log.chem_v2 | 158 ------------- examples/mliap/log.compute_v2 | 282 ----------------------- examples/mliap/log.quadratic_compute_v2 | 282 ----------------------- examples/mliap/log.quadratic_v2 | 158 ------------- 10 files changed, 1271 deletions(-) delete mode 100644 examples/mliap/compute.quadratic.gg0.dat delete mode 100644 examples/mliap/compute.quadratic.gg1.dat delete mode 100644 examples/mliap/compute.snap.gg0.dat delete mode 100644 examples/mliap/compute.snap.gg1.dat delete mode 100644 examples/mliap/log.Ta06_v2 delete mode 100644 examples/mliap/log.WBe_v2 delete mode 100644 examples/mliap/log.chem_v2 delete mode 100644 examples/mliap/log.compute_v2 delete mode 100644 examples/mliap/log.quadratic_compute_v2 delete mode 100644 examples/mliap/log.quadratic_v2 diff --git a/examples/mliap/compute.quadratic.gg0.dat b/examples/mliap/compute.quadratic.gg0.dat deleted file mode 100644 index 0a6695c1ab..0000000000 --- a/examples/mliap/compute.quadratic.gg0.dat +++ /dev/null @@ -1,17 +0,0 @@ -# Time-averaged data for fix snap -# TimeStep Number-of-rows -# Row c_snap[1] c_snap[2] c_snap[3] c_snap[4] c_snap[5] c_snap[6] c_snap[7] c_snap[8] c_snap[9] c_snap[10] c_snap[11] c_snap[12] c_snap[13] c_snap[14] c_snap[15] c_snap[16] c_snap[17] c_snap[18] c_snap[19] c_snap[20] c_snap[21] c_snap[22] c_snap[23] c_snap[24] c_snap[25] c_snap[26] c_snap[27] c_snap[28] c_snap[29] c_snap[30] c_snap[31] c_snap[32] c_snap[33] c_snap[34] c_snap[35] c_snap[36] c_snap[37] c_snap[38] c_snap[39] c_snap[40] c_snap[41] c_snap[42] c_snap[43] -0 13 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 364183 213523 107428 122916 41227.5 3.31573e+10 3.88807e+10 1.95617e+10 2.23819e+10 7.50718e+09 1.1398e+10 1.14692e+10 1.31227e+10 4.40152e+09 2.88519e+09 6.60228e+09 2.21449e+09 3.77706e+09 2.53375e+09 4.24928e+08 322.87 -2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -206.978 -293.105 -434.029 -217.39 0 -3.76889e+07 -5.33719e+07 -7.9033e+07 -3.95849e+07 -2.20973e+07 -4.24099e+07 -5.9058e+07 -2.74755e+07 -1.57438e+07 -4.1327e+07 -1.77189e+07 -2.66745e+07 -2.23073e+07 -4.48124e+06 -20.7188 -3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1277.1 -1841.02 -2752.08 -1381.8 0 -2.3255e+08 -3.35235e+08 -5.0113e+08 -2.51613e+08 -1.36345e+08 -2.65149e+08 -3.72304e+08 -1.73849e+08 -9.88886e+07 -2.6097e+08 -1.12172e+08 -1.69137e+08 -1.41653e+08 -2.8484e+07 -106.829 -4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 804.916 1147.62 1705.6 855.045 0 1.46568e+08 2.08973e+08 3.10574e+08 1.55696e+08 8.59341e+07 1.65757e+08 2.3156e+08 1.07878e+08 6.16434e+07 1.62145e+08 6.95847e+07 1.04822e+08 8.77079e+07 1.76257e+07 74.8128 -5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.978 293.105 434.029 217.39 0 3.76889e+07 5.33719e+07 7.9033e+07 3.95849e+07 2.20973e+07 4.24099e+07 5.9058e+07 2.74755e+07 1.57438e+07 4.1327e+07 1.77189e+07 2.66745e+07 2.23073e+07 4.48124e+06 20.7188 -6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1277.1 1841.02 2752.08 1381.8 0 2.3255e+08 3.35235e+08 5.0113e+08 2.51613e+08 1.36345e+08 2.65149e+08 3.72304e+08 1.73849e+08 9.88886e+07 2.6097e+08 1.12172e+08 1.69137e+08 1.41653e+08 2.8484e+07 106.829 -7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -804.916 -1147.62 -1705.6 -855.045 0 -1.46568e+08 -2.08973e+08 -3.10574e+08 -1.55696e+08 -8.59341e+07 -1.65757e+08 -2.3156e+08 -1.07878e+08 -6.16434e+07 -1.62145e+08 -6.95847e+07 -1.04822e+08 -8.77079e+07 -1.76257e+07 -74.8128 -8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -368289 -407156 -507654 -255414 0 -6.70623e+10 -7.41396e+10 -9.24395e+10 -4.65087e+10 -3.93191e+10 -6.32509e+10 -7.68322e+10 -3.48602e+10 -2.18699e+10 -5.2291e+10 -2.21123e+10 -3.11993e+10 -2.61618e+10 -5.26504e+09 1.3152e+08 -9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -366906 -404336 -502742 -252940 0 -6.68105e+10 -7.36261e+10 -9.1545e+10 -4.60582e+10 -3.91714e+10 -6.28755e+10 -7.62227e+10 -3.45676e+10 -2.17185e+10 -5.18538e+10 -2.19213e+10 -3.08974e+10 -2.59085e+10 -5.21405e+09 1.2154e+08 -10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -367764 -406084 -505786 -254475 0 -6.69666e+10 -7.39444e+10 -9.20993e+10 -4.63376e+10 -3.9263e+10 -6.31081e+10 -7.66004e+10 -3.47491e+10 -2.18124e+10 -5.21248e+10 -2.20397e+10 -3.10845e+10 -2.60656e+10 -5.24568e+09 1.27407e+08 -11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1133.9 -1843.91 -2924.6 -1483.25 0 -2.06474e+08 -3.3576e+08 -5.32545e+08 -2.70086e+08 -1.21057e+08 -2.57765e+08 -3.81922e+08 -1.81728e+08 -9.90436e+07 -2.70414e+08 -1.17681e+08 -1.7974e+08 -1.51444e+08 -3.05753e+07 -5.32884e+06 -12 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -183.403 -298.662 -473.996 -240.251 0 -3.33961e+07 -5.43839e+07 -8.63107e+07 -4.37476e+07 -1.95804e+07 -4.17369e+07 -6.18761e+07 -2.94301e+07 -1.60423e+07 -4.38153e+07 -1.90614e+07 -2.91308e+07 -2.45361e+07 -4.95247e+06 -1.08912e+06 -13 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 291.353 474.04 752.045 381.322 0 5.30528e+07 8.63186e+07 1.36941e+08 6.94355e+07 3.11053e+07 6.62589e+07 9.81954e+07 4.67164e+07 2.54626e+07 6.95288e+07 3.02541e+07 4.6219e+07 3.89377e+07 7.86049e+06 1.50556e+06 diff --git a/examples/mliap/compute.quadratic.gg1.dat b/examples/mliap/compute.quadratic.gg1.dat deleted file mode 100644 index 0a6695c1ab..0000000000 --- a/examples/mliap/compute.quadratic.gg1.dat +++ /dev/null @@ -1,17 +0,0 @@ -# Time-averaged data for fix snap -# TimeStep Number-of-rows -# Row c_snap[1] c_snap[2] c_snap[3] c_snap[4] c_snap[5] c_snap[6] c_snap[7] c_snap[8] c_snap[9] c_snap[10] c_snap[11] c_snap[12] c_snap[13] c_snap[14] c_snap[15] c_snap[16] c_snap[17] c_snap[18] c_snap[19] c_snap[20] c_snap[21] c_snap[22] c_snap[23] c_snap[24] c_snap[25] c_snap[26] c_snap[27] c_snap[28] c_snap[29] c_snap[30] c_snap[31] c_snap[32] c_snap[33] c_snap[34] c_snap[35] c_snap[36] c_snap[37] c_snap[38] c_snap[39] c_snap[40] c_snap[41] c_snap[42] c_snap[43] -0 13 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 364183 213523 107428 122916 41227.5 3.31573e+10 3.88807e+10 1.95617e+10 2.23819e+10 7.50718e+09 1.1398e+10 1.14692e+10 1.31227e+10 4.40152e+09 2.88519e+09 6.60228e+09 2.21449e+09 3.77706e+09 2.53375e+09 4.24928e+08 322.87 -2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -206.978 -293.105 -434.029 -217.39 0 -3.76889e+07 -5.33719e+07 -7.9033e+07 -3.95849e+07 -2.20973e+07 -4.24099e+07 -5.9058e+07 -2.74755e+07 -1.57438e+07 -4.1327e+07 -1.77189e+07 -2.66745e+07 -2.23073e+07 -4.48124e+06 -20.7188 -3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1277.1 -1841.02 -2752.08 -1381.8 0 -2.3255e+08 -3.35235e+08 -5.0113e+08 -2.51613e+08 -1.36345e+08 -2.65149e+08 -3.72304e+08 -1.73849e+08 -9.88886e+07 -2.6097e+08 -1.12172e+08 -1.69137e+08 -1.41653e+08 -2.8484e+07 -106.829 -4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 804.916 1147.62 1705.6 855.045 0 1.46568e+08 2.08973e+08 3.10574e+08 1.55696e+08 8.59341e+07 1.65757e+08 2.3156e+08 1.07878e+08 6.16434e+07 1.62145e+08 6.95847e+07 1.04822e+08 8.77079e+07 1.76257e+07 74.8128 -5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.978 293.105 434.029 217.39 0 3.76889e+07 5.33719e+07 7.9033e+07 3.95849e+07 2.20973e+07 4.24099e+07 5.9058e+07 2.74755e+07 1.57438e+07 4.1327e+07 1.77189e+07 2.66745e+07 2.23073e+07 4.48124e+06 20.7188 -6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1277.1 1841.02 2752.08 1381.8 0 2.3255e+08 3.35235e+08 5.0113e+08 2.51613e+08 1.36345e+08 2.65149e+08 3.72304e+08 1.73849e+08 9.88886e+07 2.6097e+08 1.12172e+08 1.69137e+08 1.41653e+08 2.8484e+07 106.829 -7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -804.916 -1147.62 -1705.6 -855.045 0 -1.46568e+08 -2.08973e+08 -3.10574e+08 -1.55696e+08 -8.59341e+07 -1.65757e+08 -2.3156e+08 -1.07878e+08 -6.16434e+07 -1.62145e+08 -6.95847e+07 -1.04822e+08 -8.77079e+07 -1.76257e+07 -74.8128 -8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -368289 -407156 -507654 -255414 0 -6.70623e+10 -7.41396e+10 -9.24395e+10 -4.65087e+10 -3.93191e+10 -6.32509e+10 -7.68322e+10 -3.48602e+10 -2.18699e+10 -5.2291e+10 -2.21123e+10 -3.11993e+10 -2.61618e+10 -5.26504e+09 1.3152e+08 -9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -366906 -404336 -502742 -252940 0 -6.68105e+10 -7.36261e+10 -9.1545e+10 -4.60582e+10 -3.91714e+10 -6.28755e+10 -7.62227e+10 -3.45676e+10 -2.17185e+10 -5.18538e+10 -2.19213e+10 -3.08974e+10 -2.59085e+10 -5.21405e+09 1.2154e+08 -10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -367764 -406084 -505786 -254475 0 -6.69666e+10 -7.39444e+10 -9.20993e+10 -4.63376e+10 -3.9263e+10 -6.31081e+10 -7.66004e+10 -3.47491e+10 -2.18124e+10 -5.21248e+10 -2.20397e+10 -3.10845e+10 -2.60656e+10 -5.24568e+09 1.27407e+08 -11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1133.9 -1843.91 -2924.6 -1483.25 0 -2.06474e+08 -3.3576e+08 -5.32545e+08 -2.70086e+08 -1.21057e+08 -2.57765e+08 -3.81922e+08 -1.81728e+08 -9.90436e+07 -2.70414e+08 -1.17681e+08 -1.7974e+08 -1.51444e+08 -3.05753e+07 -5.32884e+06 -12 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -183.403 -298.662 -473.996 -240.251 0 -3.33961e+07 -5.43839e+07 -8.63107e+07 -4.37476e+07 -1.95804e+07 -4.17369e+07 -6.18761e+07 -2.94301e+07 -1.60423e+07 -4.38153e+07 -1.90614e+07 -2.91308e+07 -2.45361e+07 -4.95247e+06 -1.08912e+06 -13 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 291.353 474.04 752.045 381.322 0 5.30528e+07 8.63186e+07 1.36941e+08 6.94355e+07 3.11053e+07 6.62589e+07 9.81954e+07 4.67164e+07 2.54626e+07 6.95288e+07 3.02541e+07 4.6219e+07 3.89377e+07 7.86049e+06 1.50556e+06 diff --git a/examples/mliap/compute.snap.gg0.dat b/examples/mliap/compute.snap.gg0.dat deleted file mode 100644 index 4351b21103..0000000000 --- a/examples/mliap/compute.snap.gg0.dat +++ /dev/null @@ -1,17 +0,0 @@ -# Time-averaged data for fix snap -# TimeStep Number-of-rows -# Row c_snap[1] c_snap[2] c_snap[3] c_snap[4] c_snap[5] c_snap[6] c_snap[7] c_snap[8] c_snap[9] c_snap[10] c_snap[11] c_snap[12] c_snap[13] -0 13 -1 0 0 0 0 0 0 2 364183 213523 107428 122916 41227.5 322.87 -2 0 0 0 0 0 0 0 0 -206.978 -293.105 -434.029 -217.39 -20.7188 -3 0 0 0 0 0 0 0 0 -1277.1 -1841.02 -2752.08 -1381.8 -106.829 -4 0 0 0 0 0 0 0 0 804.916 1147.62 1705.6 855.045 74.8128 -5 0 0 0 0 0 0 0 0 206.978 293.105 434.029 217.39 20.7188 -6 0 0 0 0 0 0 0 0 1277.1 1841.02 2752.08 1381.8 106.829 -7 0 0 0 0 0 0 0 0 -804.916 -1147.62 -1705.6 -855.045 -74.8128 -8 0 0 0 0 0 0 0 0 -368289 -407156 -507654 -255414 1.3152e+08 -9 0 0 0 0 0 0 0 0 -366906 -404336 -502742 -252940 1.2154e+08 -10 0 0 0 0 0 0 0 0 -367764 -406084 -505786 -254475 1.27407e+08 -11 0 0 0 0 0 0 0 0 -1133.9 -1843.91 -2924.6 -1483.25 -5.32884e+06 -12 0 0 0 0 0 0 0 0 -183.403 -298.662 -473.996 -240.251 -1.08912e+06 -13 0 0 0 0 0 0 0 0 291.353 474.04 752.045 381.322 1.50556e+06 diff --git a/examples/mliap/compute.snap.gg1.dat b/examples/mliap/compute.snap.gg1.dat deleted file mode 100644 index 4351b21103..0000000000 --- a/examples/mliap/compute.snap.gg1.dat +++ /dev/null @@ -1,17 +0,0 @@ -# Time-averaged data for fix snap -# TimeStep Number-of-rows -# Row c_snap[1] c_snap[2] c_snap[3] c_snap[4] c_snap[5] c_snap[6] c_snap[7] c_snap[8] c_snap[9] c_snap[10] c_snap[11] c_snap[12] c_snap[13] -0 13 -1 0 0 0 0 0 0 2 364183 213523 107428 122916 41227.5 322.87 -2 0 0 0 0 0 0 0 0 -206.978 -293.105 -434.029 -217.39 -20.7188 -3 0 0 0 0 0 0 0 0 -1277.1 -1841.02 -2752.08 -1381.8 -106.829 -4 0 0 0 0 0 0 0 0 804.916 1147.62 1705.6 855.045 74.8128 -5 0 0 0 0 0 0 0 0 206.978 293.105 434.029 217.39 20.7188 -6 0 0 0 0 0 0 0 0 1277.1 1841.02 2752.08 1381.8 106.829 -7 0 0 0 0 0 0 0 0 -804.916 -1147.62 -1705.6 -855.045 -74.8128 -8 0 0 0 0 0 0 0 0 -368289 -407156 -507654 -255414 1.3152e+08 -9 0 0 0 0 0 0 0 0 -366906 -404336 -502742 -252940 1.2154e+08 -10 0 0 0 0 0 0 0 0 -367764 -406084 -505786 -254475 1.27407e+08 -11 0 0 0 0 0 0 0 0 -1133.9 -1843.91 -2924.6 -1483.25 -5.32884e+06 -12 0 0 0 0 0 0 0 0 -183.403 -298.662 -473.996 -240.251 -1.08912e+06 -13 0 0 0 0 0 0 0 0 291.353 474.04 752.045 381.322 1.50556e+06 diff --git a/examples/mliap/log.Ta06_v2 b/examples/mliap/log.Ta06_v2 deleted file mode 100644 index 64b37a45c5..0000000000 --- a/examples/mliap/log.Ta06_v2 +++ /dev/null @@ -1,156 +0,0 @@ -LAMMPS (10 Feb 2021) -# Demonstrate MLIAP interface to linear SNAP potential - -# Initialize simulation - -variable nsteps index 100 -variable nrep equal 4 -variable a equal 3.316 -units metal - -# generate the box and atom positions using a BCC lattice - -variable nx equal ${nrep} -variable nx equal 4 -variable ny equal ${nrep} -variable ny equal 4 -variable nz equal ${nrep} -variable nz equal 4 - -boundary p p p - -lattice bcc $a -lattice bcc 3.316 -Lattice spacing in x,y,z = 3.3160000 3.3160000 3.3160000 -region box block 0 ${nx} 0 ${ny} 0 ${nz} -region box block 0 4 0 ${ny} 0 ${nz} -region box block 0 4 0 4 0 ${nz} -region box block 0 4 0 4 0 4 -create_box 1 box -Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (13.264000 13.264000 13.264000) - 1 by 1 by 1 MPI processor grid -create_atoms 1 box -Created 128 atoms - create_atoms CPU = 0.000 seconds - -mass 1 180.88 - -# choose potential - -include Ta06A.mliap -# DATE: 2014-09-05 UNITS: metal CONTRIBUTOR: Aidan Thompson athomps@sandia.gov CITATION: Thompson, Swiler, Trott, Foiles and Tucker, arxiv.org, 1409.3880 (2014) - -# Definition of SNAP potential Ta_Cand06A -# Assumes 1 LAMMPS atom type - -variable zblcutinner equal 4 -variable zblcutouter equal 4.8 -variable zblz equal 73 - -# Specify hybrid with SNAP, ZBL - -pair_style hybrid/overlay zbl ${zblcutinner} ${zblcutouter} mliap model linear Ta06A.mliap.model descriptor sna Ta06A.mliap.descriptor -pair_style hybrid/overlay zbl 4 ${zblcutouter} mliap model linear Ta06A.mliap.model descriptor sna Ta06A.mliap.descriptor -pair_style hybrid/overlay zbl 4 4.8 mliap model linear Ta06A.mliap.model descriptor sna Ta06A.mliap.descriptor -Reading potential file Ta06A.mliap.model with DATE: 2014-09-05 -Reading potential file Ta06A.mliap.descriptor with DATE: 2014-09-05 -SNAP keyword rcutfac 4.67637 -SNAP keyword twojmax 6 -SNAP keyword nelems 1 -SNAP keyword elems Ta -SNAP keyword radelems 0.5 -SNAP keyword welems 1 -SNAP keyword rfac0 0.99363 -SNAP keyword rmin0 0 -SNAP keyword bzeroflag 0 -pair_coeff 1 1 zbl ${zblz} ${zblz} -pair_coeff 1 1 zbl 73 ${zblz} -pair_coeff 1 1 zbl 73 73 -pair_coeff * * mliap Ta - - -# Setup output - -compute eatom all pe/atom -compute energy all reduce sum c_eatom - -compute satom all stress/atom NULL -compute str all reduce sum c_satom[1] c_satom[2] c_satom[3] -variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol) - -thermo_style custom step temp epair c_energy etotal press v_press -thermo 10 -thermo_modify norm yes - -# Set up NVE run - -timestep 0.5e-3 -neighbor 1.0 bin -neigh_modify once no every 1 delay 0 check yes - -# Run MD - -velocity all create 300.0 4928459 loop geom -fix 1 all nve -run ${nsteps} -run 100 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 5.8 - ghost atom cutoff = 5.8 - binsize = 2.9, bins = 5 5 5 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair zbl, perpetual, half/full from (2) - attributes: half, newton on - pair build: halffull/newton - stencil: none - bin: none - (2) pair mliap, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 18.15 | 18.15 | 18.15 Mbytes -Step Temp E_pair c_energy TotEng Press v_press - 0 300 -11.85157 -11.85157 -11.813095 2717.1661 -2717.1661 - 10 296.01467 -11.851059 -11.851059 -11.813095 2697.4796 -2697.4796 - 20 284.53666 -11.849587 -11.849587 -11.813095 2289.1527 -2289.1527 - 30 266.51577 -11.847275 -11.847275 -11.813095 1851.7131 -1851.7131 - 40 243.05007 -11.844266 -11.844266 -11.813095 1570.684 -1570.684 - 50 215.51032 -11.840734 -11.840734 -11.813094 1468.1899 -1468.1899 - 60 185.48331 -11.836883 -11.836883 -11.813094 1524.8757 -1524.8757 - 70 154.6736 -11.832931 -11.832931 -11.813094 1698.3351 -1698.3351 - 80 124.79303 -11.829099 -11.829099 -11.813094 1947.0715 -1947.0715 - 90 97.448054 -11.825592 -11.825592 -11.813094 2231.9563 -2231.9563 - 100 74.035418 -11.822589 -11.822589 -11.813094 2515.8526 -2515.8526 -Loop time of 1.80936 on 1 procs for 100 steps with 128 atoms - -Performance: 2.388 ns/day, 10.052 hours/ns, 55.268 timesteps/s -80.9% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 1.8055 | 1.8055 | 1.8055 | 0.0 | 99.78 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.00133 | 0.00133 | 0.00133 | 0.0 | 0.07 -Output | 0.001145 | 0.001145 | 0.001145 | 0.0 | 0.06 -Modify | 0.000669 | 0.000669 | 0.000669 | 0.0 | 0.04 -Other | | 0.000749 | | | 0.04 - -Nlocal: 128.000 ave 128 max 128 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 727.000 ave 727 max 727 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 3712.00 ave 3712 max 3712 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 7424.00 ave 7424 max 7424 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 7424 -Ave neighs/atom = 58.000000 -Neighbor list builds = 0 -Dangerous builds = 0 - -Total wall time: 0:00:01 diff --git a/examples/mliap/log.WBe_v2 b/examples/mliap/log.WBe_v2 deleted file mode 100644 index 74e3a934ac..0000000000 --- a/examples/mliap/log.WBe_v2 +++ /dev/null @@ -1,167 +0,0 @@ -LAMMPS (10 Feb 2021) -# Demonstrate MLIAP interface to SNAP W-Be potential - -# Initialize simulation - -variable nsteps index 100 -variable nrep equal 4 -variable a equal 3.1803 -units metal - -# generate the box and atom positions using a BCC lattice - -variable nx equal ${nrep} -variable nx equal 4 -variable ny equal ${nrep} -variable ny equal 4 -variable nz equal ${nrep} -variable nz equal 4 - -boundary p p p - -lattice bcc $a -lattice bcc 3.1803 -Lattice spacing in x,y,z = 3.1803000 3.1803000 3.1803000 -region box block 0 ${nx} 0 ${ny} 0 ${nz} -region box block 0 4 0 ${ny} 0 ${nz} -region box block 0 4 0 4 0 ${nz} -region box block 0 4 0 4 0 4 -create_box 2 box -Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (12.721200 12.721200 12.721200) - 1 by 1 by 1 MPI processor grid -create_atoms 1 box -Created 128 atoms - create_atoms CPU = 0.000 seconds -mass 1 183.84 -mass 2 9.012182 - -set group all type/fraction 2 0.05 3590153 # Change 5% of W to He -Setting atom values ... - 5 settings made for type/fraction -group tungsten type 1 -123 atoms in group tungsten -group beryllium type 2 -5 atoms in group beryllium -# choose potential - -include WBe_Wood_PRB2019.mliap -# DATE: 2019-09-18 UNITS: metal CONTRIBUTOR: Mary Alice Cusentino mcusent@sandia.gov CITATION: M.A. Wood, M.A. Cusentino, B.D. Wirth, and A.P. Thompson, "Data-driven material models for atomistic simulation", Physical Review B 99, 184305 (2019) -# Definition of SNAP+ZBL potential. -variable zblcutinner equal 4 -variable zblcutouter equal 4.8 -variable zblz1 equal 74 -variable zblz2 equal 4 - -# Specify hybrid with SNAP and ZBL - -pair_style hybrid/overlay zbl ${zblcutinner} ${zblcutouter} mliap model linear WBe_Wood_PRB2019.mliap.model descriptor sna WBe_Wood_PRB2019.mliap.descriptor -pair_style hybrid/overlay zbl 4 ${zblcutouter} mliap model linear WBe_Wood_PRB2019.mliap.model descriptor sna WBe_Wood_PRB2019.mliap.descriptor -pair_style hybrid/overlay zbl 4 4.8 mliap model linear WBe_Wood_PRB2019.mliap.model descriptor sna WBe_Wood_PRB2019.mliap.descriptor -Reading potential file WBe_Wood_PRB2019.mliap.model with DATE: 2019-09-18 -Reading potential file WBe_Wood_PRB2019.mliap.descriptor with DATE: 2019-09-18 -SNAP keyword rcutfac 4.8123 -SNAP keyword twojmax 8 -SNAP keyword nelems 2 -SNAP keyword elems W -SNAP keyword radelems 0.5 -SNAP keyword welems 1 -SNAP keyword rfac0 0.99363 -SNAP keyword rmin0 0 -SNAP keyword bzeroflag 1 -pair_coeff 1 1 zbl ${zblz1} ${zblz1} -pair_coeff 1 1 zbl 74 ${zblz1} -pair_coeff 1 1 zbl 74 74 -pair_coeff 1 2 zbl ${zblz1} ${zblz2} -pair_coeff 1 2 zbl 74 ${zblz2} -pair_coeff 1 2 zbl 74 4 -pair_coeff 2 2 zbl ${zblz2} ${zblz2} -pair_coeff 2 2 zbl 4 ${zblz2} -pair_coeff 2 2 zbl 4 4 -pair_coeff * * mliap W Be - - -# Setup output - -compute eatom all pe/atom -compute energy all reduce sum c_eatom - -compute satom all stress/atom NULL -compute str all reduce sum c_satom[1] c_satom[2] c_satom[3] -variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol) - -thermo_style custom step temp epair c_energy etotal press v_press -thermo 10 -thermo_modify norm yes - -# Set up NVE run - -timestep 0.5e-3 -neighbor 1.0 bin -neigh_modify once no every 1 delay 0 check yes - -# Run MD - -velocity all create 300.0 4928459 loop geom -fix 1 all nve -run ${nsteps} -run 100 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 5.8123 - ghost atom cutoff = 5.8123 - binsize = 2.90615, bins = 5 5 5 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair zbl, perpetual, half/full from (2) - attributes: half, newton on - pair build: halffull/newton - stencil: none - bin: none - (2) pair mliap, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 48.80 | 48.80 | 48.80 Mbytes -Step Temp E_pair c_energy TotEng Press v_press - 0 300 -8.5980876 -8.5980876 -8.5596125 -35284.855 35284.855 - 10 296.32664 -8.5976164 -8.5976164 -8.5596124 -35188.339 35188.339 - 20 282.41417 -8.595832 -8.595832 -8.5596123 -34782.293 34782.293 - 30 259.69014 -8.5929175 -8.5929175 -8.5596121 -34113.316 34113.316 - 40 230.50415 -8.5891741 -8.5891741 -8.5596119 -33260.777 33260.777 - 50 197.88816 -8.5849908 -8.5849908 -8.5596116 -32309.975 32309.975 - 60 165.27259 -8.5808076 -8.5808076 -8.5596113 -31365.766 31365.766 - 70 136.15697 -8.5770733 -8.5770733 -8.5596111 -30542.657 30542.657 - 80 113.58947 -8.5741788 -8.5741788 -8.5596109 -29939.23 29939.23 - 90 99.477916 -8.572369 -8.572369 -8.5596109 -29619.939 29619.939 - 100 94.121939 -8.5716822 -8.5716822 -8.559611 -29598.002 29598.002 -Loop time of 5.14269 on 1 procs for 100 steps with 128 atoms - -Performance: 0.840 ns/day, 28.570 hours/ns, 19.445 timesteps/s -82.5% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 5.1376 | 5.1376 | 5.1376 | 0.0 | 99.90 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.001657 | 0.001657 | 0.001657 | 0.0 | 0.03 -Output | 0.002107 | 0.002107 | 0.002107 | 0.0 | 0.04 -Modify | 0.00052 | 0.00052 | 0.00052 | 0.0 | 0.01 -Other | | 0.00078 | | | 0.02 - -Nlocal: 128.000 ave 128 max 128 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 727.000 ave 727 max 727 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 3712.00 ave 3712 max 3712 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 7424.00 ave 7424 max 7424 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 7424 -Ave neighs/atom = 58.000000 -Neighbor list builds = 0 -Dangerous builds = 0 - -Total wall time: 0:00:05 diff --git a/examples/mliap/log.chem_v2 b/examples/mliap/log.chem_v2 deleted file mode 100644 index 801ea84c53..0000000000 --- a/examples/mliap/log.chem_v2 +++ /dev/null @@ -1,158 +0,0 @@ -LAMMPS (10 Feb 2021) -# Demonstrate MLIAP interface to ChemSNAP potential - -# Initialize simulation - -variable nsteps index 100 -variable nrep equal 4 -variable a equal 5.83 -units metal - -# generate the box and atom positions using a FCC lattice - -variable nx equal ${nrep} -variable nx equal 4 -variable ny equal ${nrep} -variable ny equal 4 -variable nz equal ${nrep} -variable nz equal 4 - -boundary p p p - -lattice diamond $a -lattice diamond 5.83 -Lattice spacing in x,y,z = 5.8300000 5.8300000 5.8300000 -region box block 0 ${nx} 0 ${ny} 0 ${nz} -region box block 0 4 0 ${ny} 0 ${nz} -region box block 0 4 0 4 0 ${nz} -region box block 0 4 0 4 0 4 -create_box 2 box -Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (23.320000 23.320000 23.320000) - 1 by 1 by 1 MPI processor grid -create_atoms 1 box basis 5 2 basis 6 2 basis 7 2 basis 8 2 -Created 512 atoms - create_atoms CPU = 0.000 seconds - -mass 1 114.76 -mass 2 30.98 - -# choose potential - -include InP_JCPA2020.mliap -# DATE: 2020-06-01 UNITS: metal CONTRIBUTOR: Mary Alice Cusentino mcusent@sandia.gov CITATION: M.A. Cusentino, M. A. Wood, and A.P. Thompson, "Explicit Multi-element Extension of the Spectral Neighbor Analysis Potential for Chemically Complex Systems", J. Phys. Chem. A, xxxxxx (2020) - -# Definition of SNAP+ZBL potential. - -variable zblcutinner index 4 -variable zblcutouter index 4.2 -variable zblz1 index 49 -variable zblz2 index 15 - -# Specify hybrid with SNAP and ZBL - -pair_style hybrid/overlay zbl ${zblcutinner} ${zblcutouter} mliap model linear InP_JCPA2020.mliap.model descriptor sna InP_JCPA2020.mliap.descriptor -pair_style hybrid/overlay zbl 4 ${zblcutouter} mliap model linear InP_JCPA2020.mliap.model descriptor sna InP_JCPA2020.mliap.descriptor -pair_style hybrid/overlay zbl 4 4.2 mliap model linear InP_JCPA2020.mliap.model descriptor sna InP_JCPA2020.mliap.descriptor -Reading potential file InP_JCPA2020.mliap.model with DATE: 2020-06-01 -Reading potential file InP_JCPA2020.mliap.descriptor with DATE: 2020-06-01 -SNAP keyword rcutfac 1.0 -SNAP keyword twojmax 6 -SNAP keyword nelems 2 -SNAP keyword elems In -SNAP keyword radelems 3.81205 -SNAP keyword welems 1 -SNAP keyword rfac0 0.99363 -SNAP keyword rmin0 0.0 -SNAP keyword bzeroflag 1 -SNAP keyword wselfallflag 1 -SNAP keyword chemflag 1 -SNAP keyword bnormflag 1 -pair_coeff 1 1 zbl ${zblz1} ${zblz1} -pair_coeff 1 1 zbl 49 ${zblz1} -pair_coeff 1 1 zbl 49 49 -pair_coeff 1 2 zbl ${zblz1} ${zblz2} -pair_coeff 1 2 zbl 49 ${zblz2} -pair_coeff 1 2 zbl 49 15 -pair_coeff 2 2 zbl ${zblz2} ${zblz2} -pair_coeff 2 2 zbl 15 ${zblz2} -pair_coeff 2 2 zbl 15 15 -pair_coeff * * mliap In P - - -# Setup output - -thermo 10 -thermo_modify norm yes - -# Set up NVE run - -timestep 0.5e-3 -neighbor 1.0 bin -neigh_modify once no every 1 delay 0 check yes - -# Run MD - -velocity all create 300.0 4928459 loop geom -fix 1 all nve -run ${nsteps} -run 100 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 8.6589 - ghost atom cutoff = 8.6589 - binsize = 4.32945, bins = 6 6 6 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair zbl, perpetual, half/full from (2) - attributes: half, newton on - pair build: halffull/newton - stencil: none - bin: none - (2) pair mliap, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 187.1 | 187.1 | 187.1 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 300 -3.4805794 0 -3.4418771 1353.5968 - 10 285.84677 -3.4787531 0 -3.4418766 1611.7131 - 20 248.14649 -3.4738884 0 -3.4418756 2312.0308 - 30 198.94136 -3.4675394 0 -3.4418744 3168.1543 - 40 152.74831 -3.4615791 0 -3.4418734 3903.5749 - 50 121.9796 -3.4576091 0 -3.4418728 4387.1254 - 60 113.27555 -3.4564863 0 -3.4418729 4556.3003 - 70 125.68089 -3.4580873 0 -3.4418735 4431.2083 - 80 151.47475 -3.4614159 0 -3.4418745 4107.2369 - 90 179.18708 -3.4649919 0 -3.4418754 3739.5881 - 100 197.50662 -3.4673559 0 -3.441876 3492.7778 -Loop time of 24.0349 on 1 procs for 100 steps with 512 atoms - -Performance: 0.180 ns/day, 133.527 hours/ns, 4.161 timesteps/s -92.5% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 24.031 | 24.031 | 24.031 | 0.0 | 99.99 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.001691 | 0.001691 | 0.001691 | 0.0 | 0.01 -Output | 0.00034 | 0.00034 | 0.00034 | 0.0 | 0.00 -Modify | 0.00082 | 0.00082 | 0.00082 | 0.0 | 0.00 -Other | | 0.000746 | | | 0.00 - -Nlocal: 512.000 ave 512 max 512 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1959.00 ave 1959 max 1959 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 31232.0 ave 31232 max 31232 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 62464.0 ave 62464 max 62464 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 62464 -Ave neighs/atom = 122.00000 -Neighbor list builds = 0 -Dangerous builds = 0 - -Total wall time: 0:00:24 diff --git a/examples/mliap/log.compute_v2 b/examples/mliap/log.compute_v2 deleted file mode 100644 index 859afe2eac..0000000000 --- a/examples/mliap/log.compute_v2 +++ /dev/null @@ -1,282 +0,0 @@ -LAMMPS (10 Feb 2021) -# Demonstrate bispectrum computes - -# initialize simulation - -variable nsteps index 0 -variable nrep equal 1 -variable a equal 2.0 -units metal - -# generate the box and atom positions using a BCC lattice - -variable nx equal ${nrep} -variable nx equal 1 -variable ny equal ${nrep} -variable ny equal 1 -variable nz equal ${nrep} -variable nz equal 1 - -boundary p p p - -atom_modify map hash -lattice bcc $a -lattice bcc 2 -Lattice spacing in x,y,z = 2.0000000 2.0000000 2.0000000 -region box block 0 ${nx} 0 ${ny} 0 ${nz} -region box block 0 1 0 ${ny} 0 ${nz} -region box block 0 1 0 1 0 ${nz} -region box block 0 1 0 1 0 1 -create_box 2 box -Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.0000000 2.0000000 2.0000000) - 1 by 1 by 1 MPI processor grid -create_atoms 2 box -Created 2 atoms - create_atoms CPU = 0.001 seconds - -mass * 180.88 - -displace_atoms all random 0.1 0.1 0.1 123456 -Displacing atoms ... - -# set up reference potential - -variable zblcutinner equal 4 -variable zblcutouter equal 4.8 -variable zblz equal 73 -pair_style zbl ${zblcutinner} ${zblcutouter} -pair_style zbl 4 ${zblcutouter} -pair_style zbl 4 4.8 -pair_coeff * * ${zblz} ${zblz} -pair_coeff * * 73 ${zblz} -pair_coeff * * 73 73 - -# choose SNA parameters - -variable twojmax equal 2 -variable rcutfac equal 1.0 -variable rfac0 equal 0.99363 -variable rmin0 equal 0 -variable radelem1 equal 2.3 -variable radelem2 equal 2.0 -variable wj1 equal 1.0 -variable wj2 equal 0.96 -variable quadratic equal 0 -variable bzero equal 0 -variable switch equal 0 -variable snap_options string "${rcutfac} ${rfac0} ${twojmax} ${radelem1} ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch}" -1 ${rfac0} ${twojmax} ${radelem1} ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} -1 0.99363 ${twojmax} ${radelem1} ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} -1 0.99363 2 ${radelem1} ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} -1 0.99363 2 2.3 ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} -1 0.99363 2 2.3 2 ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} -1 0.99363 2 2.3 2 1 ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} -1 0.99363 2 2.3 2 1 0.96 rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} -1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} -1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 0 bzeroflag ${bzero} switchflag ${switch} -1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 0 bzeroflag 0 switchflag ${switch} -1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 0 bzeroflag 0 switchflag 0 - -# set up per-atom computes - -compute b all sna/atom ${snap_options} -compute b all sna/atom 1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 0 bzeroflag 0 switchflag 0 -compute vb all snav/atom ${snap_options} -compute vb all snav/atom 1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 0 bzeroflag 0 switchflag 0 -compute db all snad/atom ${snap_options} -compute db all snad/atom 1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 0 bzeroflag 0 switchflag 0 - -# perform sums over atoms - -group snapgroup1 type 1 -0 atoms in group snapgroup1 -group snapgroup2 type 2 -2 atoms in group snapgroup2 -compute bsum1 snapgroup1 reduce sum c_b[*] -compute bsum2 snapgroup2 reduce sum c_b[*] -# fix bsum1 all ave/time 1 1 1 c_bsum1 file bsum1.dat mode vector -# fix bsum2 all ave/time 1 1 1 c_bsum2 file bsum2.dat mode vector -compute vbsum all reduce sum c_vb[*] -# fix vbsum all ave/time 1 1 1 c_vbsum file vbsum.dat mode vector -variable db_2_25 equal c_db[2][25] - -thermo 100 - -# test output: 1: total potential energy -# 2: xy component of stress tensor -# 3: Sum(B_{000}^i, all i of type 2) -# 4: xz component of Sum(Sum(r_j*dB_{222}^i/dR[j]), all i of type 2), all j) -# 5: y component of -Sum(d(B_{222}^i)/dR[2]), all i of type 2) -# -# followed by 5 counterparts from compute snap - -# run compute mliap with gradgradflag = 1 - -compute snap all mliap descriptor sna compute.mliap.descriptor model linear gradgradflag 1 -SNAP keyword rcutfac 1.0 -SNAP keyword twojmax 2 -SNAP keyword nelems 2 -SNAP keyword elems A -SNAP keyword radelems 2.3 -SNAP keyword welems 1.0 -SNAP keyword rfac0 0.99363 -SNAP keyword rmin0 0 -SNAP keyword bzeroflag 0 -SNAP keyword switchflag 0 -fix snap all ave/time 1 1 1 c_snap[*] file compute.snap.gg1.dat mode vector - -thermo_style custom pe pxy c_bsum2[1] c_vbsum[55] v_db_2_25 c_snap[1][13] c_snap[13][13] c_snap[1][8] c_snap[12][12] c_snap[6][12] -thermo_modify norm no - -run ${nsteps} -run 0 -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 6.8 - ghost atom cutoff = 6.8 - binsize = 3.4, bins = 1 1 1 - 5 neighbor lists, perpetual/occasional/extra = 1 4 0 - (1) pair zbl, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/3d/newton - bin: standard - (2) compute sna/atom, occasional - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard - (3) compute snav/atom, occasional - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard - (4) compute snad/atom, occasional - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard - (5) compute mliap, occasional - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 10.75 | 10.75 | 10.75 Mbytes -PotEng Pxy c_bsum2[1] c_vbsum[55] v_db_2_25 c_snap[1][13] c_snap[13][13] c_snap[1][8] c_snap[12][12] c_snap[6][12] - 322.86952 1505558.1 364182.88 -240.25066 1381.7961 322.86952 1505558.1 364182.88 -240.25066 1381.7961 -Loop time of 1e-06 on 1 procs for 0 steps with 2 atoms - -200.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1e-06 | | |100.00 - -Nlocal: 2.00000 ave 2 max 2 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 853.000 ave 853 max 853 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 330.000 ave 330 max 330 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 660.000 ave 660 max 660 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 660 -Ave neighs/atom = 330.00000 -Neighbor list builds = 0 -Dangerous builds = 0 - -uncompute snap -unfix snap - -# run compute mliap with gradgradflag = 0 - -compute snap all mliap descriptor sna compute.mliap.descriptor model linear gradgradflag 0 -SNAP keyword rcutfac 1.0 -SNAP keyword twojmax 2 -SNAP keyword nelems 2 -SNAP keyword elems A -SNAP keyword radelems 2.3 -SNAP keyword welems 1.0 -SNAP keyword rfac0 0.99363 -SNAP keyword rmin0 0 -SNAP keyword bzeroflag 0 -SNAP keyword switchflag 0 -fix snap all ave/time 1 1 1 c_snap[*] file compute.snap.gg0.dat mode vector - -thermo_style custom pe pxy c_bsum2[1] c_vbsum[55] v_db_2_25 c_snap[1][13] c_snap[13][13] c_snap[1][8] c_snap[12][12] c_snap[6][12] -WARNING: New thermo_style command, previous thermo_modify settings will be lost (../output.cpp:691) -thermo_modify norm no - -run ${nsteps} -run 0 -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 6.8 - ghost atom cutoff = 6.8 - binsize = 3.4, bins = 1 1 1 - 5 neighbor lists, perpetual/occasional/extra = 1 4 0 - (1) pair zbl, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/3d/newton - bin: standard - (2) compute sna/atom, occasional - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard - (3) compute snav/atom, occasional - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard - (4) compute snad/atom, occasional - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard - (5) compute mliap, occasional - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 22.89 | 22.89 | 22.89 Mbytes -PotEng Pxy c_bsum2[1] c_vbsum[55] v_db_2_25 c_snap[1][13] c_snap[13][13] c_snap[1][8] c_snap[12][12] c_snap[6][12] - 322.86952 1505558.1 364182.88 -240.25066 1381.7961 322.86952 1505558.1 364182.88 -240.25066 1381.7961 -Loop time of 1e-06 on 1 procs for 0 steps with 2 atoms - -100.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1e-06 | | |100.00 - -Nlocal: 2.00000 ave 2 max 2 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 853.000 ave 853 max 853 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 330.000 ave 330 max 330 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 660.000 ave 660 max 660 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 660 -Ave neighs/atom = 330.00000 -Neighbor list builds = 0 -Dangerous builds = 0 -Total wall time: 0:00:00 diff --git a/examples/mliap/log.quadratic_compute_v2 b/examples/mliap/log.quadratic_compute_v2 deleted file mode 100644 index ed623ac105..0000000000 --- a/examples/mliap/log.quadratic_compute_v2 +++ /dev/null @@ -1,282 +0,0 @@ -LAMMPS (10 Feb 2021) -# Demonstrate MLIAP quadratic compute - -# initialize simulation - -variable nsteps index 0 -variable nrep equal 1 -variable a equal 2.0 -units metal - -# generate the box and atom positions using a BCC lattice - -variable nx equal ${nrep} -variable nx equal 1 -variable ny equal ${nrep} -variable ny equal 1 -variable nz equal ${nrep} -variable nz equal 1 - -boundary p p p - -atom_modify map hash -lattice bcc $a -lattice bcc 2 -Lattice spacing in x,y,z = 2.0000000 2.0000000 2.0000000 -region box block 0 ${nx} 0 ${ny} 0 ${nz} -region box block 0 1 0 ${ny} 0 ${nz} -region box block 0 1 0 1 0 ${nz} -region box block 0 1 0 1 0 1 -create_box 2 box -Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.0000000 2.0000000 2.0000000) - 1 by 1 by 1 MPI processor grid -create_atoms 2 box -Created 2 atoms - create_atoms CPU = 0.001 seconds - -mass * 180.88 - -displace_atoms all random 0.1 0.1 0.1 123456 -Displacing atoms ... - -# set up reference potential - -variable zblcutinner equal 4 -variable zblcutouter equal 4.8 -variable zblz equal 73 -pair_style zbl ${zblcutinner} ${zblcutouter} -pair_style zbl 4 ${zblcutouter} -pair_style zbl 4 4.8 -pair_coeff * * ${zblz} ${zblz} -pair_coeff * * 73 ${zblz} -pair_coeff * * 73 73 - -# choose SNA parameters - -variable twojmax equal 2 -variable rcutfac equal 1.0 -variable rfac0 equal 0.99363 -variable rmin0 equal 0 -variable radelem1 equal 2.3 -variable radelem2 equal 2.0 -variable wj1 equal 1.0 -variable wj2 equal 0.96 -variable quadratic equal 1 -variable bzero equal 0 -variable switch equal 0 -variable snap_options string "${rcutfac} ${rfac0} ${twojmax} ${radelem1} ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch}" -1 ${rfac0} ${twojmax} ${radelem1} ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} -1 0.99363 ${twojmax} ${radelem1} ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} -1 0.99363 2 ${radelem1} ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} -1 0.99363 2 2.3 ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} -1 0.99363 2 2.3 2 ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} -1 0.99363 2 2.3 2 1 ${wj2} rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} -1 0.99363 2 2.3 2 1 0.96 rmin0 ${rmin0} quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} -1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag ${quadratic} bzeroflag ${bzero} switchflag ${switch} -1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 1 bzeroflag ${bzero} switchflag ${switch} -1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 1 bzeroflag 0 switchflag ${switch} -1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 1 bzeroflag 0 switchflag 0 - -# set up per-atom computes - -compute b all sna/atom ${snap_options} -compute b all sna/atom 1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 1 bzeroflag 0 switchflag 0 -compute vb all snav/atom ${snap_options} -compute vb all snav/atom 1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 1 bzeroflag 0 switchflag 0 -compute db all snad/atom ${snap_options} -compute db all snad/atom 1 0.99363 2 2.3 2 1 0.96 rmin0 0 quadraticflag 1 bzeroflag 0 switchflag 0 - -# perform sums over atoms - -group snapgroup1 type 1 -0 atoms in group snapgroup1 -group snapgroup2 type 2 -2 atoms in group snapgroup2 -compute bsum1 snapgroup1 reduce sum c_b[*] -compute bsum2 snapgroup2 reduce sum c_b[*] -# fix bsum1 all ave/time 1 1 1 c_bsum1 file bsum1.dat mode vector -# fix bsum2 all ave/time 1 1 1 c_bsum2 file bsum2.dat mode vector -compute vbsum all reduce sum c_vb[*] -# fix vbsum all ave/time 1 1 1 c_vbsum file vbsum.dat mode vector -variable db_2_100 equal c_db[2][100] - -# test output: 1: total potential energy -# 2: xy component of stress tensor -# 3: Sum(0.5*(B_{222}^i)^2, all i of type 2) -# 4: xz component of Sum(Sum(r_j*(0.5*(dB_{222}^i)^2/dR[j]), all i of type 2), all j) -# 5: y component of -Sum(d(0.5*(B_{222}^i)^2/dR[2]), all i of type 2) -# -# followed by 5 counterparts from compute snap -thermo 100 - -# run compute mliap with gradgradflag = 1 - -compute snap all mliap descriptor sna compute.mliap.descriptor model quadratic gradgradflag 1 -SNAP keyword rcutfac 1.0 -SNAP keyword twojmax 2 -SNAP keyword nelems 2 -SNAP keyword elems A -SNAP keyword radelems 2.3 -SNAP keyword welems 1.0 -SNAP keyword rfac0 0.99363 -SNAP keyword rmin0 0 -SNAP keyword bzeroflag 0 -SNAP keyword switchflag 0 -fix snap all ave/time 1 1 1 c_snap[*] file compute.quadratic.gg1.dat mode vector - -thermo_style custom pe pxy c_bsum2[20] c_vbsum[220] v_db_2_100 c_snap[1][43] c_snap[13][43] c_snap[1][42] c_snap[12][42] c_snap[6][42] -thermo_modify norm no - -run ${nsteps} -run 0 -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 6.8 - ghost atom cutoff = 6.8 - binsize = 3.4, bins = 1 1 1 - 5 neighbor lists, perpetual/occasional/extra = 1 4 0 - (1) pair zbl, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/3d/newton - bin: standard - (2) compute sna/atom, occasional - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard - (3) compute snav/atom, occasional - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard - (4) compute snad/atom, occasional - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard - (5) compute mliap, occasional - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 22.47 | 22.47 | 22.47 Mbytes -PotEng Pxy c_bsum2[20] c_vbsum[220] v_db_2_100 c_snap[1][43] c_snap[13][43] c_snap[1][42] c_snap[12][42] c_snap[6][42] - 322.86952 1505558.1 4.2492771e+08 -4952473 28484035 322.86952 1505558.1 4.2492771e+08 -4952473 28484035 -Loop time of 1e-06 on 1 procs for 0 steps with 2 atoms - -200.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1e-06 | | |100.00 - -Nlocal: 2.00000 ave 2 max 2 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 853.000 ave 853 max 853 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 330.000 ave 330 max 330 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 660.000 ave 660 max 660 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 660 -Ave neighs/atom = 330.00000 -Neighbor list builds = 0 -Dangerous builds = 0 - -uncompute snap -unfix snap - -# run compute mliap with gradgradflag = 0 - -compute snap all mliap descriptor sna compute.mliap.descriptor model quadratic gradgradflag 0 -SNAP keyword rcutfac 1.0 -SNAP keyword twojmax 2 -SNAP keyword nelems 2 -SNAP keyword elems A -SNAP keyword radelems 2.3 -SNAP keyword welems 1.0 -SNAP keyword rfac0 0.99363 -SNAP keyword rmin0 0 -SNAP keyword bzeroflag 0 -SNAP keyword switchflag 0 -fix snap all ave/time 1 1 1 c_snap[*] file compute.quadratic.gg0.dat mode vector - -thermo_style custom pe pxy c_bsum2[20] c_vbsum[220] v_db_2_100 c_snap[1][43] c_snap[13][43] c_snap[1][42] c_snap[12][42] c_snap[6][42] -WARNING: New thermo_style command, previous thermo_modify settings will be lost (../output.cpp:691) -thermo_modify norm no - -run ${nsteps} -run 0 -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 6.8 - ghost atom cutoff = 6.8 - binsize = 3.4, bins = 1 1 1 - 5 neighbor lists, perpetual/occasional/extra = 1 4 0 - (1) pair zbl, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/3d/newton - bin: standard - (2) compute sna/atom, occasional - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard - (3) compute snav/atom, occasional - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard - (4) compute snad/atom, occasional - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard - (5) compute mliap, occasional - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 70.24 | 70.24 | 70.24 Mbytes -PotEng Pxy c_bsum2[20] c_vbsum[220] v_db_2_100 c_snap[1][43] c_snap[13][43] c_snap[1][42] c_snap[12][42] c_snap[6][42] - 322.86952 1505558.1 4.2492771e+08 -4952473 28484035 322.86952 1505558.1 4.2492771e+08 -4952473 28484035 -Loop time of 1e-06 on 1 procs for 0 steps with 2 atoms - -100.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1e-06 | | |100.00 - -Nlocal: 2.00000 ave 2 max 2 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 853.000 ave 853 max 853 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 330.000 ave 330 max 330 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 660.000 ave 660 max 660 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 660 -Ave neighs/atom = 330.00000 -Neighbor list builds = 0 -Dangerous builds = 0 - -Total wall time: 0:00:00 diff --git a/examples/mliap/log.quadratic_v2 b/examples/mliap/log.quadratic_v2 deleted file mode 100644 index 3f7880abe4..0000000000 --- a/examples/mliap/log.quadratic_v2 +++ /dev/null @@ -1,158 +0,0 @@ -LAMMPS (10 Feb 2021) - -# Demonstrate MLIAP interface to quadratic SNAP potential - -# Initialize simulation - -variable nsteps index 100 -variable nrep equal 4 -variable a equal 3.1803 -units metal - -# generate the box and atom positions using a BCC lattice - -variable nx equal ${nrep} -variable nx equal 4 -variable ny equal ${nrep} -variable ny equal 4 -variable nz equal ${nrep} -variable nz equal 4 - -boundary p p p - -lattice bcc $a -lattice bcc 3.1803 -Lattice spacing in x,y,z = 3.1803000 3.1803000 3.1803000 -region box block 0 ${nx} 0 ${ny} 0 ${nz} -region box block 0 4 0 ${ny} 0 ${nz} -region box block 0 4 0 4 0 ${nz} -region box block 0 4 0 4 0 4 -create_box 1 box -Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (12.721200 12.721200 12.721200) - 1 by 1 by 1 MPI processor grid -create_atoms 1 box -Created 128 atoms - create_atoms CPU = 0.000 seconds -displace_atoms all random 0.01 0.01 0.01 12345 -Displacing atoms ... - -mass 1 183.84 - -# choose potential - -include W.quadratic.mliap -# DATE: 2020-06-21 UNITS: metal CONTRIBUTOR: Aidan Thompson athomps@sandia.gov CITATION: none - -# Definition of SNAP+ZBL potential. -variable zblcutinner equal 4 -variable zblcutouter equal 4.8 -variable zblz equal 74 - -# Specify hybrid with SNAP and ZBL - -pair_style hybrid/overlay zbl ${zblcutinner} ${zblcutouter} mliap model quadratic W.quadratic.mliap.model descriptor sna W.quadratic.mliap.descriptor -pair_style hybrid/overlay zbl 4 ${zblcutouter} mliap model quadratic W.quadratic.mliap.model descriptor sna W.quadratic.mliap.descriptor -pair_style hybrid/overlay zbl 4 4.8 mliap model quadratic W.quadratic.mliap.model descriptor sna W.quadratic.mliap.descriptor -Reading potential file W.quadratic.mliap.model with DATE: 2020-06-21 -Reading potential file W.quadratic.mliap.model with DATE: 2020-06-21 -Reading potential file W.quadratic.mliap.descriptor with DATE: 2020-06-21 -SNAP keyword rcutfac 4.73442 -SNAP keyword twojmax 6 -SNAP keyword nelems 1 -SNAP keyword elems W -SNAP keyword radelems 0.5 -SNAP keyword welems 1 -SNAP keyword rfac0 0.99363 -SNAP keyword rmin0 0 -SNAP keyword bzeroflag 1 -pair_coeff 1 1 zbl ${zblz} ${zblz} -pair_coeff 1 1 zbl 74 ${zblz} -pair_coeff 1 1 zbl 74 74 -pair_coeff * * mliap W - - -# Setup output - -compute eatom all pe/atom -compute energy all reduce sum c_eatom - -compute satom all stress/atom NULL -compute str all reduce sum c_satom[1] c_satom[2] c_satom[3] -variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol) - -thermo_style custom step temp epair c_energy etotal press v_press -thermo 10 -thermo_modify norm yes - -# Set up NVE run - -timestep 0.5e-3 -neighbor 1.0 bin -neigh_modify once no every 1 delay 0 check no - -# Run MD - -velocity all create 300.0 4928459 loop geom -fix 1 all nve -run ${nsteps} -run 100 -Neighbor list info ... - update every 1 steps, delay 0 steps, check no - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 5.8 - ghost atom cutoff = 5.8 - binsize = 2.9, bins = 5 5 5 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair zbl, perpetual, half/full from (2) - attributes: half, newton on - pair build: halffull/newton - stencil: none - bin: none - (2) pair mliap, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 192.1 | 192.1 | 192.1 Mbytes -Step Temp E_pair c_energy TotEng Press v_press - 0 300 -1.1602728 -1.1602728 -1.1217977 600047.3 -600047.3 - 10 288.46387 -1.1587932 -1.1587932 -1.1217976 600359.75 -600359.75 - 20 268.69718 -1.1562579 -1.1562579 -1.1217974 600870.22 -600870.22 - 30 243.19855 -1.1529874 -1.1529874 -1.1217971 601511.5 -601511.5 - 40 215.13122 -1.1493875 -1.1493875 -1.1217969 602202.36 -602202.36 - 50 187.82673 -1.1458855 -1.1458855 -1.1217966 602860.26 -602860.26 - 60 164.26822 -1.1428639 -1.1428639 -1.1217965 603413.25 -603413.25 - 70 146.65179 -1.1406045 -1.1406045 -1.1217964 603809.35 -603809.35 - 80 136.10769 -1.1392522 -1.1392522 -1.1217964 604022.32 -604022.32 - 90 132.62756 -1.138806 -1.138806 -1.1217964 604053.33 -604053.33 - 100 135.19841 -1.1391358 -1.1391358 -1.1217966 603928.48 -603928.48 -Loop time of 2.19167 on 1 procs for 100 steps with 128 atoms - -Performance: 1.971 ns/day, 12.176 hours/ns, 45.627 timesteps/s -99.2% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 2.1547 | 2.1547 | 2.1547 | 0.0 | 98.32 -Neigh | 0.033584 | 0.033584 | 0.033584 | 0.0 | 1.53 -Comm | 0.001943 | 0.001943 | 0.001943 | 0.0 | 0.09 -Output | 0.000658 | 0.000658 | 0.000658 | 0.0 | 0.03 -Modify | 0.000365 | 0.000365 | 0.000365 | 0.0 | 0.02 -Other | | 0.000379 | | | 0.02 - -Nlocal: 128.000 ave 128 max 128 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 727.000 ave 727 max 727 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 3712.00 ave 3712 max 3712 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 7424.00 ave 7424 max 7424 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 7424 -Ave neighs/atom = 58.000000 -Neighbor list builds = 100 -Dangerous builds not checked - -Total wall time: 0:00:02 From de6bae633339edd07a51adbe8de9e2179639bc16 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 5 Mar 2021 05:40:28 -0500 Subject: [PATCH 084/249] stabilize timer based load balancing by adding minimum time of 0.1 seconds --- src/imbalance_time.cpp | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/src/imbalance_time.cpp b/src/imbalance_time.cpp index a726288a7e..8aa562267d 100644 --- a/src/imbalance_time.cpp +++ b/src/imbalance_time.cpp @@ -59,16 +59,19 @@ void ImbalanceTime::compute(double *weight) // cost = CPU time for relevant timers since last invocation // localwt = weight assigned to each owned atom // just return if no time yet tallied + // we 0.1 seconds as a minimum time to avoid computation of bogus + // load balancing weights due to limited timer resolution/precision double cost = -last; cost += timer->get_wall(Timer::PAIR); cost += timer->get_wall(Timer::NEIGH); cost += timer->get_wall(Timer::BOND); cost += timer->get_wall(Timer::KSPACE); + cost += 0.1; double maxcost; MPI_Allreduce(&cost,&maxcost,1,MPI_DOUBLE,MPI_MAX,world); - if (maxcost <= 0.0) return; + if (maxcost <= 0.1) return; int nlocal = atom->nlocal; double localwt = 0.0; From 2f4fc31696158ab902075b2c1794fb9a46995406 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 5 Mar 2021 06:07:36 -0500 Subject: [PATCH 085/249] since nfirst stores the timestep, it must be a bigint --- src/MISC/fix_deposit.cpp | 12 ++++++------ src/MISC/fix_deposit.h | 4 +++- 2 files changed, 9 insertions(+), 7 deletions(-) diff --git a/src/MISC/fix_deposit.cpp b/src/MISC/fix_deposit.cpp index 28e64b7957..97dcf8cf42 100644 --- a/src/MISC/fix_deposit.cpp +++ b/src/MISC/fix_deposit.cpp @@ -833,7 +833,7 @@ void FixDeposit::write_restart(FILE *fp) double list[5]; list[n++] = random->state(); list[n++] = ninserted; - list[n++] = nfirst; + list[n++] = ubuf(nfirst).d; list[n++] = ubuf(next_reneighbor).d; list[n++] = ubuf(update->ntimestep).d; @@ -853,12 +853,12 @@ void FixDeposit::restart(char *buf) int n = 0; double *list = (double *) buf; - seed = static_cast (list[n++]); - ninserted = static_cast (list[n++]); - nfirst = static_cast (list[n++]); - next_reneighbor = (bigint) ubuf(list[n++]).i; + seed = static_cast(list[n++]); + ninserted = static_cast(list[n++]); + nfirst = static_cast(ubuf(list[n++]).i); + next_reneighbor = static_cast(ubuf(list[n++]).i); - bigint ntimestep_restart = (bigint) ubuf(list[n++]).i; + bigint ntimestep_restart = static_cast(ubuf(list[n++]).i); if (ntimestep_restart != update->ntimestep) error->all(FLERR,"Must not reset timestep when restarting this fix"); diff --git a/src/MISC/fix_deposit.h b/src/MISC/fix_deposit.h index 92ecdd9efd..12543fc2f3 100644 --- a/src/MISC/fix_deposit.h +++ b/src/MISC/fix_deposit.h @@ -30,6 +30,7 @@ class FixDeposit : public Fix { ~FixDeposit(); int setmask(); void init(); + void setup_pre_exchange(); void pre_exchange(); void write_restart(FILE *); void restart(char *); @@ -54,7 +55,8 @@ class FixDeposit : public Fix { class Fix *fixrigid,*fixshake; double oneradius; - int nfirst,ninserted; + int ninserted; + bigint nfirst; tagint maxtag_all,maxmol_all; class RanPark *random; From 135099e23fba9067f9762caadf54010970db1327 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 5 Mar 2021 06:08:06 -0500 Subject: [PATCH 086/249] next_reneighbor must be initialized in setup_pre_exchange() --- src/MISC/fix_deposit.cpp | 7 +++++++ 1 file changed, 7 insertions(+) diff --git a/src/MISC/fix_deposit.cpp b/src/MISC/fix_deposit.cpp index 97dcf8cf42..fd0aef8138 100644 --- a/src/MISC/fix_deposit.cpp +++ b/src/MISC/fix_deposit.cpp @@ -292,6 +292,13 @@ void FixDeposit::init() } } +/* ---------------------------------------------------------------------- */ + +void FixDeposit::setup_pre_exchange() +{ + next_reneighbor = update->ntimestep+1; +} + /* ---------------------------------------------------------------------- perform particle insertion ------------------------------------------------------------------------- */ From 39abc9dce39f1ee8ad656f2b6c1630604734b5e5 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 5 Mar 2021 06:30:23 -0500 Subject: [PATCH 087/249] nfirst should be a bigint --- src/GRANULAR/fix_pour.h | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/src/GRANULAR/fix_pour.h b/src/GRANULAR/fix_pour.h index 933ce8e6b7..b56c1ca74f 100644 --- a/src/GRANULAR/fix_pour.h +++ b/src/GRANULAR/fix_pour.h @@ -30,6 +30,7 @@ class FixPour : public Fix { ~FixPour(); int setmask(); void init(); + void setup_pre_exchange(); void pre_exchange(); void reset_dt(); void *extract(const char *, int &); @@ -63,7 +64,8 @@ class FixPour : public Fix { int me,nprocs; int *recvcounts,*displs; - int nfreq,nfirst,ninserted,nper; + int nfreq,ninserted,nper; + bigint nfirst; double lo_current,hi_current; tagint maxtag_all,maxmol_all; class RanPark *random,*random2; From d8daf1da4cada06fc4706eee4f572620966eb0a6 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 5 Mar 2021 06:30:41 -0500 Subject: [PATCH 088/249] next_reneighbor should be initialized in setup_pre_exchange() --- src/GRANULAR/fix_pour.cpp | 7 +++++++ 1 file changed, 7 insertions(+) diff --git a/src/GRANULAR/fix_pour.cpp b/src/GRANULAR/fix_pour.cpp index 54b7366003..40142c031c 100644 --- a/src/GRANULAR/fix_pour.cpp +++ b/src/GRANULAR/fix_pour.cpp @@ -371,6 +371,13 @@ void FixPour::init() } } +/* ---------------------------------------------------------------------- */ + +void FixPour::setup_pre_exchange() +{ + next_reneighbor = update->ntimestep + 1; +} + /* ---------------------------------------------------------------------- perform particle insertion ------------------------------------------------------------------------- */ From 2777eafe981c1b52df73a729c80a663924f83162 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 5 Mar 2021 14:15:59 -0500 Subject: [PATCH 089/249] small fix for previous fix for fix pour and fix deposit --- src/GRANULAR/fix_pour.cpp | 3 ++- src/MISC/fix_deposit.cpp | 3 ++- 2 files changed, 4 insertions(+), 2 deletions(-) diff --git a/src/GRANULAR/fix_pour.cpp b/src/GRANULAR/fix_pour.cpp index 40142c031c..3b93722426 100644 --- a/src/GRANULAR/fix_pour.cpp +++ b/src/GRANULAR/fix_pour.cpp @@ -375,7 +375,8 @@ void FixPour::init() void FixPour::setup_pre_exchange() { - next_reneighbor = update->ntimestep + 1; + if (ninserted < ninsert) next_reneighbor = update->ntimestep + 1; + else next_reneighbor = 0; } /* ---------------------------------------------------------------------- diff --git a/src/MISC/fix_deposit.cpp b/src/MISC/fix_deposit.cpp index fd0aef8138..e832b37e67 100644 --- a/src/MISC/fix_deposit.cpp +++ b/src/MISC/fix_deposit.cpp @@ -296,7 +296,8 @@ void FixDeposit::init() void FixDeposit::setup_pre_exchange() { - next_reneighbor = update->ntimestep+1; + if (ninserted < ninsert) next_reneighbor = update->ntimestep+1; + else next_reneighbor = 0; } /* ---------------------------------------------------------------------- From 9a8ac23663027f319c98ed4a08d4cda55faec606 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 5 Mar 2021 14:16:40 -0500 Subject: [PATCH 090/249] indicate that we use GPLv2 --- LICENSE | 7 +++---- 1 file changed, 3 insertions(+), 4 deletions(-) diff --git a/LICENSE b/LICENSE index f9489c8cf8..202b8cd796 100644 --- a/LICENSE +++ b/LICENSE @@ -1,6 +1,6 @@ GNU GENERAL PUBLIC LICENSE -Version 2, June 1991 +Version 2, June 1991 Copyright (C) 1989, 1991 Free Software Foundation, Inc. 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA @@ -301,9 +301,8 @@ one line to give the program's name and an idea of what it does. Copyright (C) yyyy name of author This program is free software; you can redistribute it and/or modify -it under the terms of the GNU General Public License as published by -the Free Software Foundation; either version 2 of the License, or (at -your option) any later version. +it under the terms of the GNU General Public License version 2 as +published by the Free Software Foundation. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of From 45fabdd16e02c3f8000909d2db4e392731520b8b Mon Sep 17 00:00:00 2001 From: Mark Chaimovich Date: Fri, 5 Mar 2021 16:23:05 -0500 Subject: [PATCH 091/249] final update with @sjplimp suggested change --- doc/src/pair_lj_relres.rst | 7 ++++--- 1 file changed, 4 insertions(+), 3 deletions(-) diff --git a/doc/src/pair_lj_relres.rst b/doc/src/pair_lj_relres.rst index a19a3912ac..9d3f82da99 100644 --- a/doc/src/pair_lj_relres.rst +++ b/doc/src/pair_lj_relres.rst @@ -98,10 +98,11 @@ arguments must be specified. Here are some guidelines for using the pair_style *lj/relres* command. In general, RelRes focuses on the speedup of pairwise interactions between -all LJ sites. Importantly, it does not at all effect any other settings, -flags, etc. that would be used in a molecular simulation with the +all LJ sites. Importantly, it works with any settings, flags +(e.g., :doc:`newton ` flags, :doc:`special_bonds ` +settings) that can be used in a molecular simulation with the conventional LJ potential. In particular, all intramolecular topology -with its energetics (i.e., bonds, angles, etc.) remains unaltered. +with its energetics (i.e., bonds, angles, etc.) remains unaltered. At the most basic level in the RelRes framework, all sites are mapped into clusters. Each cluster is just a collection of sites bonded together (the From 89174ddf91c6d28b845f006347252674372efd82 Mon Sep 17 00:00:00 2001 From: Mark Chaimovich Date: Fri, 5 Mar 2021 16:28:50 -0500 Subject: [PATCH 092/249] final update with @sjplimp suggested change --- doc/src/pair_lj_relres.rst | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/doc/src/pair_lj_relres.rst b/doc/src/pair_lj_relres.rst index 9d3f82da99..20a705d876 100644 --- a/doc/src/pair_lj_relres.rst +++ b/doc/src/pair_lj_relres.rst @@ -98,9 +98,9 @@ arguments must be specified. Here are some guidelines for using the pair_style *lj/relres* command. In general, RelRes focuses on the speedup of pairwise interactions between -all LJ sites. Importantly, it works with any settings, flags -(e.g., :doc:`newton ` flags, :doc:`special_bonds ` -settings) that can be used in a molecular simulation with the +all LJ sites. Importantly, it works with any settings and flags (e.g., +:doc:`special_bonds ` settings and :doc:`newton ` +flags) that can be used in a molecular simulation with the conventional LJ potential. In particular, all intramolecular topology with its energetics (i.e., bonds, angles, etc.) remains unaltered. From b62a208f4a21b295e3dd3fba44cad72f10754290 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 5 Mar 2021 17:23:55 -0500 Subject: [PATCH 093/249] edit citation reminder short message to match new conventions --- src/pair_lj_relres.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/pair_lj_relres.cpp b/src/pair_lj_relres.cpp index a867acd7b8..f9ecbd4ecc 100644 --- a/src/pair_lj_relres.cpp +++ b/src/pair_lj_relres.cpp @@ -31,7 +31,7 @@ using namespace LAMMPS_NS; static const char cite_relres[] = - "RelRes:\n\n" + "Pair style lj/relres: doi:10.1021/acs.jctc.0c01003\n\n" "@Article{Chaimovich1,\n" " author = {A. Chaimovich, C. Peter, K. Kremer},\n" " title = {Relative resolution: A hybrid formalism for fluid mixtures},\n" From 502d05c88a41e2c1d702b906ced610c83d6a9b52 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 5 Mar 2021 17:54:00 -0500 Subject: [PATCH 094/249] update reference log files for lj/relres --- examples/relres/README | 18 +- examples/relres/log.05Mar21.22DMH.real.g++.1 | 456 ++++++++++++++++++ examples/relres/log.05Mar21.22DMH.real.g++.4 | 456 ++++++++++++++++++ ...s.g++.1 => log.05Mar21.22DMH.relres.g++.1} | 67 ++- ...s.g++.4 => log.05Mar21.22DMH.relres.g++.4} | 67 ++- ...pa.g++.1 => log.05Mar21.22DMH.respa.g++.1} | 60 ++- ...pa.g++.4 => log.05Mar21.22DMH.respa.g++.4} | 62 ++- 7 files changed, 1096 insertions(+), 90 deletions(-) create mode 100644 examples/relres/log.05Mar21.22DMH.real.g++.1 create mode 100644 examples/relres/log.05Mar21.22DMH.real.g++.4 rename examples/relres/{log.09Feb21.22DMH.relres.g++.1 => log.05Mar21.22DMH.relres.g++.1} (68%) rename examples/relres/{log.09Feb21.22DMH.relres.g++.4 => log.05Mar21.22DMH.relres.g++.4} (68%) rename examples/relres/{log.09Feb21.22DMH.respa.g++.1 => log.05Mar21.22DMH.respa.g++.1} (81%) rename examples/relres/{log.09Feb21.22DMH.respa.g++.4 => log.05Mar21.22DMH.respa.g++.4} (80%) diff --git a/examples/relres/README b/examples/relres/README index ebfe65b5b8..1a7c2fe344 100644 --- a/examples/relres/README +++ b/examples/relres/README @@ -1,16 +1,16 @@ -The input script in.22DMH.relres provides an example of a molecular -simulation using the Relative Resolution (RelRes) algorithm. In this -example, 2,2-Dimethylhexane is the molecule in focus. This script -uses the data file Data.22DMH.in.relres, which consists of 8000 +The input script in.22DMH.relres provides an example of a molecular +simulation using the Relative Resolution (RelRes) algorithm. In this +example, 2,2-Dimethylhexane is the molecule in focus. This script +uses the data file Data.22DMH.in.relres, which consists of 8000 molecules. It also generates the RelRes potential for the selected atom types. The input script in.22DMH.respa demonstrates the use of the lj/relres pair -style with r-RESPA applying multi-timestepping between the appropriate atom +style with r-RESPA applying multi-timestepping between the appropriate atom types (using a hybrid pair style configuration). The input script in.22DMH.real demonstrates the use of the lj/relres pair -style with real units (the data file Data.22DMH.in.real). It performs -a set of molecular simulations with different switching distances. Finally, -it performs a molecular simulation with the lj/smooth pair style, allowing -comparison of the thermal characteristics and the running time between the +style with real units (the data file Data.22DMH.in.real). It performs +a set of molecular simulations with different switching distances. Finally, +it performs a molecular simulation with the lj/smooth pair style, allowing +comparison of the thermal characteristics and the running time between the RelRes and the conventional approach. diff --git a/examples/relres/log.05Mar21.22DMH.real.g++.1 b/examples/relres/log.05Mar21.22DMH.real.g++.1 new file mode 100644 index 0000000000..55333da6bd --- /dev/null +++ b/examples/relres/log.05Mar21.22DMH.real.g++.1 @@ -0,0 +1,456 @@ +LAMMPS (10 Feb 2021) + using 1 OpenMP thread(s) per MPI task +# Example: use of lj/relres for simulation of 2,2-dimethylhexane: C3H7-C5H11 +# with various Rso setting as well as run of reference system for time comparison (real units) +# The first run writes restart file that is used by all subsequent runs. + +# Run relres with Rso=6.25 + +units real +atom_style molecular +boundary p p p +dielectric 1 +special_bonds lj/coul 0.0 0.0 0.5 +bond_style harmonic +angle_style harmonic +dihedral_style fourier + +pair_style lj/relres 5.75 6.25 12.0 14.0 +read_data Data.22DMH.in.real +Reading data file ... + orthogonal box = (3.7421629 3.7421629 3.7421629) to (68.257837 68.257837 68.257837) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 8000 atoms + reading velocities ... + 8000 velocities + scanning bonds ... + 4 = max bonds/atom + scanning angles ... + 6 = max angles/atom + scanning dihedrals ... + 3 = max dihedrals/atom + reading bonds ... + 7000 bonds + reading angles ... + 9000 angles + reading dihedrals ... + 5000 dihedrals +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0.5 + special bond factors coul: 0 0 0.5 + 4 = max # of 1-2 neighbors + 4 = max # of 1-3 neighbors + 5 = max # of 1-4 neighbors + 7 = max # of special neighbors + special bonds CPU = 0.003 seconds + read_data CPU = 0.036 seconds + +pair_coeff 6 6 0.175 3.905 0.0 0.0 +pair_coeff 4 4 0.118 3.905 0.0 0.0 +pair_coeff 2 2 0.118 3.905 1.2218 3.905 +pair_coeff 5 5 0.145 3.960 0.0 0.0 +pair_coeff 3 3 0.118 3.905 0.0 0.0 +pair_coeff 1 1 0.05 3.8 2.9128 3.9309 +pair_modify shift yes +neighbor 2.0 bin +neigh_modify every 2 delay 4 check yes + +timestep 1.0 +thermo 100 +thermo_style custom step temp press pe ke etotal epair emol vol +fix 2 all nvt temp 290 290 2.0e+02 + +run 1000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- Pair style lj/relres: doi:10.1021/acs.jctc.0c01003 + +@Article{Chaimovich1, + author = {A. Chaimovich, C. Peter, K. Kremer}, + title = {Relative resolution: A hybrid formalism for fluid mixtures}, + journal = {J.~Chem.~Phys.}, + year = 2015, + volume = 143, + pages = {243107} +@Article{Chaimovich2, + author = {M. Chaimovich, A. Chaimovich}, + title = {Relative Resolution: A Computationally Efficient Implementation in LAMMPS}, + journal = {J.~Chem.~Theory~Comput.}, + year = 2021, + volume = 17, + pages = {1045--1059} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Neighbor list info ... + update every 2 steps, delay 4 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 16 + ghost atom cutoff = 16 + binsize = 8, bins = 9 9 9 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/relres, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 20.01 | 20.01 | 20.01 Mbytes +Step Temp Press PotEng KinEng TotEng E_pair E_mol Volume + 0 286.85653 -328.51562 3703.8924 6839.6636 10543.556 -4875.3137 8579.2062 268531.8 + 100 293.231 -55.62132 3520.4874 6991.6533 10512.141 -4797.2633 8317.7507 268531.8 + 200 292.73476 332.40528 3456.3029 6979.8212 10436.124 -4914.7261 8371.0291 268531.8 + 300 292.56511 221.98408 3380.7472 6975.7762 10356.523 -4936.5552 8317.3024 268531.8 + 400 288.42948 117.72433 3428.113 6877.1681 10305.281 -4887.6852 8315.7982 268531.8 + 500 289.20503 -238.73381 3373.758 6895.6601 10269.418 -4947.3214 8321.0795 268531.8 + 600 292.02137 74.370782 3263.4324 6962.8115 10226.244 -4948.3906 8211.823 268531.8 + 700 290.20603 475.24398 3260.0754 6919.5273 10179.603 -4931.4093 8191.4846 268531.8 + 800 293.12504 175.54324 3156.6048 6989.1268 10145.732 -5006.7161 8163.3209 268531.8 + 900 287.78433 63.785361 3251.5393 6861.7855 10113.325 -5029.094 8280.6333 268531.8 + 1000 290.11974 -101.34839 3183.4817 6917.47 10100.952 -5002.9413 8186.423 268531.8 +Loop time of 6.05162 on 1 procs for 1000 steps with 8000 atoms + +Performance: 14.277 ns/day, 1.681 hours/ns, 165.245 timesteps/s +99.4% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 4.7637 | 4.7637 | 4.7637 | 0.0 | 78.72 +Bond | 0.693 | 0.693 | 0.693 | 0.0 | 11.45 +Neigh | 0.41311 | 0.41311 | 0.41311 | 0.0 | 6.83 +Comm | 0.070843 | 0.070843 | 0.070843 | 0.0 | 1.17 +Output | 0.00045886 | 0.00045886 | 0.00045886 | 0.0 | 0.01 +Modify | 0.084814 | 0.084814 | 0.084814 | 0.0 | 1.40 +Other | | 0.02564 | | | 0.42 + +Nlocal: 8000.00 ave 8000 max 8000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 18934.0 ave 18934 max 18934 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 371920.0 ave 371920 max 371920 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 371920 +Ave neighs/atom = 46.490000 +Ave special neighs/atom = 5.2500000 +Neighbor list builds = 13 +Dangerous builds = 0 + +write_restart restart.relres.real +System init for write_restart ... + +# Run relres with Rso=7.25 + +clear + using 1 OpenMP thread(s) per MPI task +read_restart restart.relres.real +Reading restart file ... + restart file = 10 Feb 2021, LAMMPS = 10 Feb 2021 + restoring atom style molecular from restart + orthogonal box = (3.7421629 3.7421629 3.7421629) to (68.257837 68.257837 68.257837) + 1 by 1 by 1 MPI processor grid + restoring pair style lj/relres from restart + restoring bond style harmonic from restart + restoring angle style harmonic from restart + restoring dihedral style fourier from restart + 8000 atoms + 7000 bonds + 9000 angles + 5000 dihedrals +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0.5 + special bond factors coul: 0 0 0.5 + 4 = max # of 1-2 neighbors + 4 = max # of 1-3 neighbors + 5 = max # of 1-4 neighbors + 7 = max # of special neighbors + special bonds CPU = 0.002 seconds + read_restart CPU = 0.004 seconds + +pair_style lj/relres 6.75 7.25 12.0 14.0 + +pair_coeff 6 6 0.175 3.905 0.0 0.0 +pair_coeff 4 4 0.118 3.905 0.0 0.0 +pair_coeff 2 2 0.118 3.905 1.2218 3.905 +pair_coeff 5 5 0.145 3.960 0.0 0.0 +pair_coeff 3 3 0.118 3.905 0.0 0.0 +pair_coeff 1 1 0.05 3.8 2.9128 3.9309 +pair_modify shift yes +neighbor 2.0 bin +neigh_modify every 2 delay 4 check yes + +timestep 1.0 +thermo 100 +thermo_style custom step temp press pe ke etotal epair emol vol +fix 2 all nvt temp 290 290 2.0e+02 +Resetting global fix info from restart file: + fix style: nvt, fix ID: 2 + +run 1000 +All restart file global fix info was re-assigned +Neighbor list info ... + update every 2 steps, delay 4 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 16 + ghost atom cutoff = 16 + binsize = 8, bins = 9 9 9 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/relres, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 20.51 | 20.51 | 20.51 Mbytes +Step Temp Press PotEng KinEng TotEng E_pair E_mol Volume + 1000 290.11974 21.86402 3334.7257 6917.47 10252.196 -4851.6973 8186.423 268531.8 + 1100 289.71937 460.00291 3365.0978 6907.9236 10273.021 -4881.5513 8246.6491 268531.8 + 1200 293.0828 194.76483 3348.6267 6988.1197 10336.746 -4743.4894 8092.1162 268531.8 + 1300 291.27785 153.93026 3496.2858 6945.0834 10441.369 -4753.3325 8249.6183 268531.8 + 1400 292.69435 -51.690836 3516.6743 6978.8575 10495.532 -4774.0701 8290.7445 268531.8 + 1500 290.0279 149.43706 3578.8283 6915.2801 10494.108 -4815.5857 8394.414 268531.8 + 1600 292.89473 -109.05125 3487.6652 6983.6354 10471.301 -4839.1407 8326.8059 268531.8 + 1700 290.99802 -146.06465 3496.48 6938.4111 10434.891 -4868.0031 8364.4831 268531.8 + 1800 286.48455 -45.580207 3550.2611 6830.7943 10381.055 -4766.3336 8316.5947 268531.8 + 1900 287.0735 -157.60878 3488.4248 6844.8368 10333.262 -4853.6992 8342.124 268531.8 + 2000 287.38046 -429.32757 3435.8336 6852.1558 10287.989 -4878.4345 8314.2681 268531.8 +Loop time of 7.46943 on 1 procs for 1000 steps with 8000 atoms + +Performance: 11.567 ns/day, 2.075 hours/ns, 133.879 timesteps/s +99.3% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 6.1145 | 6.1145 | 6.1145 | 0.0 | 81.86 +Bond | 0.71392 | 0.71392 | 0.71392 | 0.0 | 9.56 +Neigh | 0.45677 | 0.45677 | 0.45677 | 0.0 | 6.12 +Comm | 0.072404 | 0.072404 | 0.072404 | 0.0 | 0.97 +Output | 0.00036481 | 0.00036481 | 0.00036481 | 0.0 | 0.00 +Modify | 0.085956 | 0.085956 | 0.085956 | 0.0 | 1.15 +Other | | 0.02552 | | | 0.34 + +Nlocal: 8000.00 ave 8000 max 8000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 18846.0 ave 18846 max 18846 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 475557.0 ave 475557 max 475557 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 475557 +Ave neighs/atom = 59.444625 +Ave special neighs/atom = 5.2500000 +Neighbor list builds = 14 +Dangerous builds = 0 + +# Run relres with mixed Rso: 6.25 for C3H7 group and 7.25 for C5H11 group + +clear + using 1 OpenMP thread(s) per MPI task +read_restart restart.relres.real +Reading restart file ... + restart file = 10 Feb 2021, LAMMPS = 10 Feb 2021 + restoring atom style molecular from restart + orthogonal box = (3.7421629 3.7421629 3.7421629) to (68.257837 68.257837 68.257837) + 1 by 1 by 1 MPI processor grid + restoring pair style lj/relres from restart + restoring bond style harmonic from restart + restoring angle style harmonic from restart + restoring dihedral style fourier from restart + 8000 atoms + 7000 bonds + 9000 angles + 5000 dihedrals +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0.5 + special bond factors coul: 0 0 0.5 + 4 = max # of 1-2 neighbors + 4 = max # of 1-3 neighbors + 5 = max # of 1-4 neighbors + 7 = max # of special neighbors + special bonds CPU = 0.002 seconds + read_restart CPU = 0.004 seconds + +pair_style lj/relres 6.75 7.25 12.0 14.0 + +pair_coeff 6 6 0.175 3.905 0.0 0.0 5.75 6.25 12.0 14.0 +pair_coeff 4 4 0.118 3.905 0.0 0.0 5.75 6.25 12.0 14.0 +pair_coeff 2 2 0.118 3.905 1.2218 3.905 5.75 6.25 12.0 14.0 +pair_coeff 5 5 0.145 3.960 0.0 0.0 +pair_coeff 3 3 0.118 3.905 0.0 0.0 +pair_coeff 1 1 0.05 3.8 2.9128 3.9309 +pair_modify shift yes +neighbor 2.0 bin +neigh_modify every 2 delay 4 check yes + +timestep 1.0 +thermo 100 +thermo_style custom step temp press pe ke etotal epair emol vol +fix 2 all nvt temp 290 290 2.0e+02 +Resetting global fix info from restart file: + fix style: nvt, fix ID: 2 + +run 1000 +All restart file global fix info was re-assigned +Neighbor list info ... + update every 2 steps, delay 4 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 16 + ghost atom cutoff = 16 + binsize = 8, bins = 9 9 9 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/relres, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 20.51 | 20.51 | 20.51 Mbytes +Step Temp Press PotEng KinEng TotEng E_pair E_mol Volume + 1000 290.11974 54.754001 3314.0966 6917.47 10231.567 -4872.3264 8186.423 268531.8 + 1100 289.78217 480.37221 3342.8765 6909.4211 10252.298 -4900.7266 8243.6032 268531.8 + 1200 293.25523 188.46596 3322.6257 6992.2308 10314.857 -4771.3485 8093.9742 268531.8 + 1300 291.59734 146.50303 3465.2113 6952.701 10417.912 -4782.9861 8248.1974 268531.8 + 1400 292.71873 -40.372074 3491.747 6979.4389 10471.186 -4790.7124 8282.4594 268531.8 + 1500 290.60378 120.25863 3539.5538 6929.0112 10468.565 -4849.9813 8389.5351 268531.8 + 1600 293.21218 -143.75501 3452.9516 6991.2046 10444.156 -4885.0192 8337.9708 268531.8 + 1700 291.02865 -207.34728 3465.4131 6939.1416 10404.555 -4887.363 8352.7761 268531.8 + 1800 286.00091 -91.017961 3530.3422 6819.2625 10349.605 -4807.6624 8338.0046 268531.8 + 1900 286.3006 -145.399 3485.1695 6826.4082 10311.578 -4848.263 8333.4325 268531.8 + 2000 288.43931 -469.99712 3409.0906 6877.4025 10286.493 -4905.9002 8314.9907 268531.8 +Loop time of 6.78592 on 1 procs for 1000 steps with 8000 atoms + +Performance: 12.732 ns/day, 1.885 hours/ns, 147.364 timesteps/s +99.4% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 5.4637 | 5.4637 | 5.4637 | 0.0 | 80.52 +Bond | 0.68994 | 0.68994 | 0.68994 | 0.0 | 10.17 +Neigh | 0.45166 | 0.45166 | 0.45166 | 0.0 | 6.66 +Comm | 0.070376 | 0.070376 | 0.070376 | 0.0 | 1.04 +Output | 0.000405 | 0.000405 | 0.000405 | 0.0 | 0.01 +Modify | 0.084545 | 0.084545 | 0.084545 | 0.0 | 1.25 +Other | | 0.02527 | | | 0.37 + +Nlocal: 8000.00 ave 8000 max 8000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 18820.0 ave 18820 max 18820 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 434269.0 ave 434269 max 434269 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 434269 +Ave neighs/atom = 54.283625 +Ave special neighs/atom = 5.2500000 +Neighbor list builds = 14 +Dangerous builds = 0 + +# Run reference system with lj/smooth + +clear + using 1 OpenMP thread(s) per MPI task +read_restart restart.relres.real +Reading restart file ... + restart file = 10 Feb 2021, LAMMPS = 10 Feb 2021 + restoring atom style molecular from restart + orthogonal box = (3.7421629 3.7421629 3.7421629) to (68.257837 68.257837 68.257837) + 1 by 1 by 1 MPI processor grid + restoring pair style lj/relres from restart + restoring bond style harmonic from restart + restoring angle style harmonic from restart + restoring dihedral style fourier from restart + 8000 atoms + 7000 bonds + 9000 angles + 5000 dihedrals +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0.5 + special bond factors coul: 0 0 0.5 + 4 = max # of 1-2 neighbors + 4 = max # of 1-3 neighbors + 5 = max # of 1-4 neighbors + 7 = max # of special neighbors + special bonds CPU = 0.002 seconds + read_restart CPU = 0.004 seconds + +pair_style lj/smooth 12.0 14.0 + +pair_coeff 6 6 0.175 3.905 +pair_coeff 4 4 0.118 3.905 +pair_coeff 2 2 0.118 3.905 +pair_coeff 5 5 0.145 3.960 +pair_coeff 3 3 0.118 3.905 +pair_coeff 1 1 0.05 3.8 +pair_modify shift yes +neighbor 2.0 bin +neigh_modify every 2 delay 4 check yes + +timestep 1.0 +thermo 100 +thermo_style custom step temp press pe ke etotal epair emol vol +fix 2 all nvt temp 290 290 2.0e+02 +Resetting global fix info from restart file: + fix style: nvt, fix ID: 2 + +run 1000 +All restart file global fix info was re-assigned +Neighbor list info ... + update every 2 steps, delay 4 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 16 + ghost atom cutoff = 16 + binsize = 8, bins = 9 9 9 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/smooth, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 26.62 | 26.62 | 26.62 Mbytes +Step Temp Press PotEng KinEng TotEng E_pair E_mol Volume + 1000 290.11974 -80.648214 3258.0256 6917.47 10175.496 -4928.3973 8186.423 268531.8 + 1100 289.70919 358.20314 3288.412 6907.6811 10196.093 -4959.5166 8247.9285 268531.8 + 1200 292.84488 96.692992 3277.1296 6982.4468 10259.576 -4818.7374 8095.867 268531.8 + 1300 291.07262 65.629153 3425.4662 6940.1899 10365.656 -4828.0862 8253.5524 268531.8 + 1400 292.39722 -113.07286 3448.8088 6971.773 10420.582 -4841.3586 8290.1674 268531.8 + 1500 289.80998 90.176596 3510.6526 6910.0843 10420.737 -4884.6145 8395.2671 268531.8 + 1600 292.48452 -180.26543 3426.6967 6973.8544 10400.551 -4903.46 8330.1567 268531.8 + 1700 291.32152 -220.54923 3421.802 6946.1246 10367.927 -4946.101 8367.9031 268531.8 + 1800 286.77292 -101.26406 3475.3166 6837.6701 10312.987 -4830.565 8305.8816 268531.8 + 1900 286.6849 -161.65289 3428.0457 6835.5713 10263.617 -4909.5924 8337.6381 268531.8 + 2000 287.3785 -477.01298 3367.9719 6852.1091 10220.081 -4962.7001 8330.6719 268531.8 +Loop time of 25.7415 on 1 procs for 1000 steps with 8000 atoms + +Performance: 3.356 ns/day, 7.150 hours/ns, 38.848 timesteps/s +99.5% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 24.253 | 24.253 | 24.253 | 0.0 | 94.22 +Bond | 0.72224 | 0.72224 | 0.72224 | 0.0 | 2.81 +Neigh | 0.57723 | 0.57723 | 0.57723 | 0.0 | 2.24 +Comm | 0.076624 | 0.076624 | 0.076624 | 0.0 | 0.30 +Output | 0.00035693 | 0.00035693 | 0.00035693 | 0.0 | 0.00 +Modify | 0.087599 | 0.087599 | 0.087599 | 0.0 | 0.34 +Other | | 0.02479 | | | 0.10 + +Nlocal: 8000.00 ave 8000 max 8000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 18804.0 ave 18804 max 18804 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 2.02600e+06 ave 2.026e+06 max 2.026e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 2026005 +Ave neighs/atom = 253.25063 +Ave special neighs/atom = 5.2500000 +Neighbor list builds = 13 +Dangerous builds = 0 + +Total wall time: 0:00:46 diff --git a/examples/relres/log.05Mar21.22DMH.real.g++.4 b/examples/relres/log.05Mar21.22DMH.real.g++.4 new file mode 100644 index 0000000000..0a906cec4f --- /dev/null +++ b/examples/relres/log.05Mar21.22DMH.real.g++.4 @@ -0,0 +1,456 @@ +LAMMPS (10 Feb 2021) + using 1 OpenMP thread(s) per MPI task +# Example: use of lj/relres for simulation of 2,2-dimethylhexane: C3H7-C5H11 +# with various Rso setting as well as run of reference system for time comparison (real units) +# The first run writes restart file that is used by all subsequent runs. + +# Run relres with Rso=6.25 + +units real +atom_style molecular +boundary p p p +dielectric 1 +special_bonds lj/coul 0.0 0.0 0.5 +bond_style harmonic +angle_style harmonic +dihedral_style fourier + +pair_style lj/relres 5.75 6.25 12.0 14.0 +read_data Data.22DMH.in.real +Reading data file ... + orthogonal box = (3.7421629 3.7421629 3.7421629) to (68.257837 68.257837 68.257837) + 2 by 1 by 2 MPI processor grid + reading atoms ... + 8000 atoms + reading velocities ... + 8000 velocities + scanning bonds ... + 4 = max bonds/atom + scanning angles ... + 6 = max angles/atom + scanning dihedrals ... + 3 = max dihedrals/atom + reading bonds ... + 7000 bonds + reading angles ... + 9000 angles + reading dihedrals ... + 5000 dihedrals +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0.5 + special bond factors coul: 0 0 0.5 + 4 = max # of 1-2 neighbors + 4 = max # of 1-3 neighbors + 5 = max # of 1-4 neighbors + 7 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_data CPU = 0.035 seconds + +pair_coeff 6 6 0.175 3.905 0.0 0.0 +pair_coeff 4 4 0.118 3.905 0.0 0.0 +pair_coeff 2 2 0.118 3.905 1.2218 3.905 +pair_coeff 5 5 0.145 3.960 0.0 0.0 +pair_coeff 3 3 0.118 3.905 0.0 0.0 +pair_coeff 1 1 0.05 3.8 2.9128 3.9309 +pair_modify shift yes +neighbor 2.0 bin +neigh_modify every 2 delay 4 check yes + +timestep 1.0 +thermo 100 +thermo_style custom step temp press pe ke etotal epair emol vol +fix 2 all nvt temp 290 290 2.0e+02 + +run 1000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- Pair style lj/relres: doi:10.1021/acs.jctc.0c01003 + +@Article{Chaimovich1, + author = {A. Chaimovich, C. Peter, K. Kremer}, + title = {Relative resolution: A hybrid formalism for fluid mixtures}, + journal = {J.~Chem.~Phys.}, + year = 2015, + volume = 143, + pages = {243107} +@Article{Chaimovich2, + author = {M. Chaimovich, A. Chaimovich}, + title = {Relative Resolution: A Computationally Efficient Implementation in LAMMPS}, + journal = {J.~Chem.~Theory~Comput.}, + year = 2021, + volume = 17, + pages = {1045--1059} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Neighbor list info ... + update every 2 steps, delay 4 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 16 + ghost atom cutoff = 16 + binsize = 8, bins = 9 9 9 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/relres, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 9.953 | 9.953 | 9.953 Mbytes +Step Temp Press PotEng KinEng TotEng E_pair E_mol Volume + 0 286.85653 -328.51562 3703.8924 6839.6636 10543.556 -4875.3137 8579.2062 268531.8 + 100 293.231 -55.62132 3520.4874 6991.6533 10512.141 -4797.2633 8317.7507 268531.8 + 200 292.73476 332.40528 3456.3029 6979.8212 10436.124 -4914.7261 8371.0291 268531.8 + 300 292.56511 221.98408 3380.7472 6975.7762 10356.523 -4936.5552 8317.3024 268531.8 + 400 288.42948 117.72433 3428.113 6877.1681 10305.281 -4887.6852 8315.7982 268531.8 + 500 289.20503 -238.73381 3373.758 6895.6601 10269.418 -4947.3214 8321.0795 268531.8 + 600 292.02137 74.370782 3263.4324 6962.8115 10226.244 -4948.3906 8211.823 268531.8 + 700 290.20603 475.24398 3260.0754 6919.5273 10179.603 -4931.4093 8191.4846 268531.8 + 800 293.12504 175.54324 3156.6048 6989.1268 10145.732 -5006.7161 8163.3209 268531.8 + 900 287.78433 63.785361 3251.5393 6861.7855 10113.325 -5029.094 8280.6333 268531.8 + 1000 290.11974 -101.34839 3183.4817 6917.47 10100.952 -5002.9413 8186.423 268531.8 +Loop time of 2.12445 on 4 procs for 1000 steps with 8000 atoms + +Performance: 40.669 ns/day, 0.590 hours/ns, 470.709 timesteps/s +91.7% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.2517 | 1.3228 | 1.4636 | 7.2 | 62.27 +Bond | 0.18406 | 0.19356 | 0.20925 | 2.1 | 9.11 +Neigh | 0.12468 | 0.125 | 0.12534 | 0.1 | 5.88 +Comm | 0.25384 | 0.40233 | 0.4919 | 14.1 | 18.94 +Output | 0.00034203 | 0.00061893 | 0.00088527 | 0.0 | 0.03 +Modify | 0.052326 | 0.059507 | 0.066224 | 2.6 | 2.80 +Other | | 0.02066 | | | 0.97 + +Nlocal: 2000.00 ave 2031 max 1964 min +Histogram: 1 0 0 0 1 0 0 1 0 1 +Nghost: 9898.50 ave 9926 max 9869 min +Histogram: 1 0 0 0 1 0 1 0 0 1 +Neighs: 92980.0 ave 94819 max 90517 min +Histogram: 1 0 0 1 0 0 0 0 0 2 + +Total # of neighbors = 371920 +Ave neighs/atom = 46.490000 +Ave special neighs/atom = 5.2500000 +Neighbor list builds = 13 +Dangerous builds = 0 + +write_restart restart.relres.real +System init for write_restart ... + +# Run relres with Rso=7.25 + +clear + using 1 OpenMP thread(s) per MPI task +read_restart restart.relres.real +Reading restart file ... + restart file = 10 Feb 2021, LAMMPS = 10 Feb 2021 + restoring atom style molecular from restart + orthogonal box = (3.7421629 3.7421629 3.7421629) to (68.257837 68.257837 68.257837) + 2 by 1 by 2 MPI processor grid + restoring pair style lj/relres from restart + restoring bond style harmonic from restart + restoring angle style harmonic from restart + restoring dihedral style fourier from restart + 8000 atoms + 7000 bonds + 9000 angles + 5000 dihedrals +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0.5 + special bond factors coul: 0 0 0.5 + 4 = max # of 1-2 neighbors + 4 = max # of 1-3 neighbors + 5 = max # of 1-4 neighbors + 7 = max # of special neighbors + special bonds CPU = 0.002 seconds + read_restart CPU = 0.005 seconds + +pair_style lj/relres 6.75 7.25 12.0 14.0 + +pair_coeff 6 6 0.175 3.905 0.0 0.0 +pair_coeff 4 4 0.118 3.905 0.0 0.0 +pair_coeff 2 2 0.118 3.905 1.2218 3.905 +pair_coeff 5 5 0.145 3.960 0.0 0.0 +pair_coeff 3 3 0.118 3.905 0.0 0.0 +pair_coeff 1 1 0.05 3.8 2.9128 3.9309 +pair_modify shift yes +neighbor 2.0 bin +neigh_modify every 2 delay 4 check yes + +timestep 1.0 +thermo 100 +thermo_style custom step temp press pe ke etotal epair emol vol +fix 2 all nvt temp 290 290 2.0e+02 +Resetting global fix info from restart file: + fix style: nvt, fix ID: 2 + +run 1000 +All restart file global fix info was re-assigned +Neighbor list info ... + update every 2 steps, delay 4 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 16 + ghost atom cutoff = 16 + binsize = 8, bins = 9 9 9 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/relres, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 10.34 | 10.34 | 10.34 Mbytes +Step Temp Press PotEng KinEng TotEng E_pair E_mol Volume + 1000 290.11974 21.86402 3334.7257 6917.47 10252.196 -4851.6973 8186.423 268531.8 + 1100 289.71937 460.00291 3365.0978 6907.9236 10273.021 -4881.5513 8246.6491 268531.8 + 1200 293.0828 194.76483 3348.6267 6988.1197 10336.746 -4743.4894 8092.1162 268531.8 + 1300 291.27785 153.93026 3496.2858 6945.0834 10441.369 -4753.3325 8249.6183 268531.8 + 1400 292.69435 -51.690836 3516.6743 6978.8575 10495.532 -4774.0701 8290.7445 268531.8 + 1500 290.0279 149.43706 3578.8283 6915.2801 10494.108 -4815.5857 8394.414 268531.8 + 1600 292.89473 -109.05125 3487.6652 6983.6354 10471.301 -4839.1407 8326.8059 268531.8 + 1700 290.99802 -146.06465 3496.48 6938.4111 10434.891 -4868.0031 8364.4831 268531.8 + 1800 286.48455 -45.580207 3550.2611 6830.7943 10381.055 -4766.3336 8316.5947 268531.8 + 1900 287.0735 -157.60878 3488.4248 6844.8368 10333.262 -4853.6992 8342.124 268531.8 + 2000 287.38046 -429.32757 3435.8336 6852.1558 10287.989 -4878.4345 8314.2681 268531.8 +Loop time of 2.6513 on 4 procs for 1000 steps with 8000 atoms + +Performance: 32.588 ns/day, 0.736 hours/ns, 377.174 timesteps/s +89.9% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.5783 | 1.6371 | 1.7079 | 3.7 | 61.75 +Bond | 0.18196 | 0.19132 | 0.20276 | 1.7 | 7.22 +Neigh | 0.14093 | 0.14128 | 0.14156 | 0.1 | 5.33 +Comm | 0.50333 | 0.5809 | 0.64199 | 6.6 | 21.91 +Output | 0.00023452 | 0.00040924 | 0.00063279 | 0.0 | 0.02 +Modify | 0.066524 | 0.076747 | 0.084331 | 2.5 | 2.89 +Other | | 0.02354 | | | 0.89 + +Nlocal: 2000.00 ave 2009 max 1981 min +Histogram: 1 0 0 0 0 0 0 1 0 2 +Nghost: 9892.50 ave 9923 max 9868 min +Histogram: 2 0 0 0 0 0 0 1 0 1 +Neighs: 118889.0 ave 120387 max 117552 min +Histogram: 1 0 0 1 0 1 0 0 0 1 + +Total # of neighbors = 475557 +Ave neighs/atom = 59.444625 +Ave special neighs/atom = 5.2500000 +Neighbor list builds = 14 +Dangerous builds = 0 + +# Run relres with mixed Rso: 6.25 for C3H7 group and 7.25 for C5H11 group + +clear + using 1 OpenMP thread(s) per MPI task +read_restart restart.relres.real +Reading restart file ... + restart file = 10 Feb 2021, LAMMPS = 10 Feb 2021 + restoring atom style molecular from restart + orthogonal box = (3.7421629 3.7421629 3.7421629) to (68.257837 68.257837 68.257837) + 2 by 1 by 2 MPI processor grid + restoring pair style lj/relres from restart + restoring bond style harmonic from restart + restoring angle style harmonic from restart + restoring dihedral style fourier from restart + 8000 atoms + 7000 bonds + 9000 angles + 5000 dihedrals +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0.5 + special bond factors coul: 0 0 0.5 + 4 = max # of 1-2 neighbors + 4 = max # of 1-3 neighbors + 5 = max # of 1-4 neighbors + 7 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_restart CPU = 0.004 seconds + +pair_style lj/relres 6.75 7.25 12.0 14.0 + +pair_coeff 6 6 0.175 3.905 0.0 0.0 5.75 6.25 12.0 14.0 +pair_coeff 4 4 0.118 3.905 0.0 0.0 5.75 6.25 12.0 14.0 +pair_coeff 2 2 0.118 3.905 1.2218 3.905 5.75 6.25 12.0 14.0 +pair_coeff 5 5 0.145 3.960 0.0 0.0 +pair_coeff 3 3 0.118 3.905 0.0 0.0 +pair_coeff 1 1 0.05 3.8 2.9128 3.9309 +pair_modify shift yes +neighbor 2.0 bin +neigh_modify every 2 delay 4 check yes + +timestep 1.0 +thermo 100 +thermo_style custom step temp press pe ke etotal epair emol vol +fix 2 all nvt temp 290 290 2.0e+02 +Resetting global fix info from restart file: + fix style: nvt, fix ID: 2 + +run 1000 +All restart file global fix info was re-assigned +Neighbor list info ... + update every 2 steps, delay 4 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 16 + ghost atom cutoff = 16 + binsize = 8, bins = 9 9 9 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/relres, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 10.34 | 10.34 | 10.34 Mbytes +Step Temp Press PotEng KinEng TotEng E_pair E_mol Volume + 1000 290.11974 54.754001 3314.0966 6917.47 10231.567 -4872.3264 8186.423 268531.8 + 1100 289.78217 480.37221 3342.8765 6909.4211 10252.298 -4900.7266 8243.6032 268531.8 + 1200 293.25523 188.46596 3322.6257 6992.2308 10314.857 -4771.3485 8093.9742 268531.8 + 1300 291.59734 146.50303 3465.2113 6952.701 10417.912 -4782.9861 8248.1974 268531.8 + 1400 292.71873 -40.372074 3491.747 6979.4389 10471.186 -4790.7124 8282.4594 268531.8 + 1500 290.60378 120.25863 3539.5538 6929.0112 10468.565 -4849.9813 8389.5351 268531.8 + 1600 293.21218 -143.75501 3452.9516 6991.2046 10444.156 -4885.0192 8337.9708 268531.8 + 1700 291.02865 -207.34728 3465.4131 6939.1416 10404.555 -4887.363 8352.7761 268531.8 + 1800 286.00091 -91.017961 3530.3422 6819.2625 10349.605 -4807.6624 8338.0046 268531.8 + 1900 286.3006 -145.399 3485.1695 6826.4082 10311.578 -4848.263 8333.4325 268531.8 + 2000 288.43931 -469.99712 3409.0906 6877.4025 10286.493 -4905.9002 8314.9907 268531.8 +Loop time of 2.32221 on 4 procs for 1000 steps with 8000 atoms + +Performance: 37.206 ns/day, 0.645 hours/ns, 430.624 timesteps/s +90.9% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.4451 | 1.5022 | 1.555 | 3.7 | 64.69 +Bond | 0.18307 | 0.19206 | 0.20526 | 2.0 | 8.27 +Neigh | 0.12827 | 0.12956 | 0.13074 | 0.3 | 5.58 +Comm | 0.36752 | 0.42006 | 0.48825 | 8.1 | 18.09 +Output | 0.00022658 | 0.00025297 | 0.0003292 | 0.0 | 0.01 +Modify | 0.05223 | 0.057658 | 0.063373 | 2.1 | 2.48 +Other | | 0.02044 | | | 0.88 + +Nlocal: 2000.00 ave 2016 max 1981 min +Histogram: 1 0 0 0 0 1 1 0 0 1 +Nghost: 9878.25 ave 9891 max 9868 min +Histogram: 1 0 1 0 0 1 0 0 0 1 +Neighs: 108567.0 ave 110532 max 107467 min +Histogram: 1 1 1 0 0 0 0 0 0 1 + +Total # of neighbors = 434269 +Ave neighs/atom = 54.283625 +Ave special neighs/atom = 5.2500000 +Neighbor list builds = 14 +Dangerous builds = 0 + +# Run reference system with lj/smooth + +clear + using 1 OpenMP thread(s) per MPI task +read_restart restart.relres.real +Reading restart file ... + restart file = 10 Feb 2021, LAMMPS = 10 Feb 2021 + restoring atom style molecular from restart + orthogonal box = (3.7421629 3.7421629 3.7421629) to (68.257837 68.257837 68.257837) + 2 by 1 by 2 MPI processor grid + restoring pair style lj/relres from restart + restoring bond style harmonic from restart + restoring angle style harmonic from restart + restoring dihedral style fourier from restart + 8000 atoms + 7000 bonds + 9000 angles + 5000 dihedrals +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0.5 + special bond factors coul: 0 0 0.5 + 4 = max # of 1-2 neighbors + 4 = max # of 1-3 neighbors + 5 = max # of 1-4 neighbors + 7 = max # of special neighbors + special bonds CPU = 0.004 seconds + read_restart CPU = 0.007 seconds + +pair_style lj/smooth 12.0 14.0 + +pair_coeff 6 6 0.175 3.905 +pair_coeff 4 4 0.118 3.905 +pair_coeff 2 2 0.118 3.905 +pair_coeff 5 5 0.145 3.960 +pair_coeff 3 3 0.118 3.905 +pair_coeff 1 1 0.05 3.8 +pair_modify shift yes +neighbor 2.0 bin +neigh_modify every 2 delay 4 check yes + +timestep 1.0 +thermo 100 +thermo_style custom step temp press pe ke etotal epair emol vol +fix 2 all nvt temp 290 290 2.0e+02 +Resetting global fix info from restart file: + fix style: nvt, fix ID: 2 + +run 1000 +All restart file global fix info was re-assigned +Neighbor list info ... + update every 2 steps, delay 4 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 16 + ghost atom cutoff = 16 + binsize = 8, bins = 9 9 9 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/smooth, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 11.86 | 11.86 | 11.86 Mbytes +Step Temp Press PotEng KinEng TotEng E_pair E_mol Volume + 1000 290.11974 -80.648214 3258.0256 6917.47 10175.496 -4928.3973 8186.423 268531.8 + 1100 289.70919 358.20314 3288.412 6907.6811 10196.093 -4959.5166 8247.9285 268531.8 + 1200 292.84488 96.692992 3277.1296 6982.4468 10259.576 -4818.7374 8095.867 268531.8 + 1300 291.07262 65.629153 3425.4662 6940.1899 10365.656 -4828.0862 8253.5524 268531.8 + 1400 292.39722 -113.07286 3448.8088 6971.773 10420.582 -4841.3586 8290.1674 268531.8 + 1500 289.80998 90.176596 3510.6526 6910.0843 10420.737 -4884.6145 8395.2671 268531.8 + 1600 292.48452 -180.26543 3426.6967 6973.8544 10400.551 -4903.46 8330.1567 268531.8 + 1700 291.32152 -220.54923 3421.802 6946.1246 10367.927 -4946.101 8367.9031 268531.8 + 1800 286.77292 -101.26406 3475.3166 6837.6701 10312.987 -4830.565 8305.8816 268531.8 + 1900 286.6849 -161.65289 3428.0457 6835.5713 10263.617 -4909.5924 8337.6381 268531.8 + 2000 287.3785 -477.01298 3367.9719 6852.1091 10220.081 -4962.7001 8330.6719 268531.8 +Loop time of 7.44371 on 4 procs for 1000 steps with 8000 atoms + +Performance: 11.607 ns/day, 2.068 hours/ns, 134.342 timesteps/s +92.7% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 6.0092 | 6.1923 | 6.5395 | 8.2 | 83.19 +Bond | 0.18292 | 0.18861 | 0.19918 | 1.5 | 2.53 +Neigh | 0.16826 | 0.16868 | 0.1691 | 0.1 | 2.27 +Comm | 0.47602 | 0.82734 | 1.0097 | 22.7 | 11.11 +Output | 0.00023062 | 0.00025561 | 0.00032727 | 0.0 | 0.00 +Modify | 0.040804 | 0.047642 | 0.054462 | 3.1 | 0.64 +Other | | 0.01893 | | | 0.25 + +Nlocal: 2000.00 ave 2015 max 1972 min +Histogram: 1 0 0 0 0 0 0 1 1 1 +Nghost: 9870.50 ave 9899 max 9855 min +Histogram: 1 1 1 0 0 0 0 0 0 1 +Neighs: 506501.0 ave 514030 max 499023 min +Histogram: 1 0 0 0 1 1 0 0 0 1 + +Total # of neighbors = 2026005 +Ave neighs/atom = 253.25063 +Ave special neighs/atom = 5.2500000 +Neighbor list builds = 13 +Dangerous builds = 0 + +Total wall time: 0:00:14 diff --git a/examples/relres/log.09Feb21.22DMH.relres.g++.1 b/examples/relres/log.05Mar21.22DMH.relres.g++.1 similarity index 68% rename from examples/relres/log.09Feb21.22DMH.relres.g++.1 rename to examples/relres/log.05Mar21.22DMH.relres.g++.1 index da3368e6e0..0b3eac595f 100644 --- a/examples/relres/log.09Feb21.22DMH.relres.g++.1 +++ b/examples/relres/log.05Mar21.22DMH.relres.g++.1 @@ -1,5 +1,8 @@ -LAMMPS (24 Dec 2020) +LAMMPS (10 Feb 2021) using 1 OpenMP thread(s) per MPI task +# Example: use of lj/relres for simulation of 2,2-dimethylhexane: C3H7-C5H11 +# with with mixed Rso: 0.625e-9 for C3H7 group and 0.725e-9 for C5H11 group (si units) + units si atom_style molecular boundary p p p @@ -37,13 +40,13 @@ Finding 1-2 1-3 1-4 neighbors ... 4 = max # of 1-3 neighbors 5 = max # of 1-4 neighbors 7 = max # of special neighbors - special bonds CPU = 0.019 seconds - read_data CPU = 0.168 seconds -pair_coeff 6 6 1.21585e-21 0.3905e-9 0 0.3905e-9 0.575e-9 0.625e-9 1.2e-9 1.4e-9 -pair_coeff 4 4 0.819828e-21 0.3905e-9 0 0.3905e-9 0.575e-9 0.625e-9 1.2e-9 1.4e-9 -pair_coeff 2 2 0.819828e-21 0.3905e-9 8.48872E-21 0.3905E-9 0.575e-9 0.625e-9 1.2e-9 1.4e-9 -pair_coeff 5 5 1.00742E-21 0.396E-9 0 0.396E-9 -pair_coeff 3 3 0.819828e-21 0.3905e-9 0 0.3905e-9 + special bonds CPU = 0.003 seconds + read_data CPU = 0.035 seconds +pair_coeff 6 6 1.21585e-21 0.3905e-9 0.0 0.0 0.575e-9 0.625e-9 1.2e-9 1.4e-9 +pair_coeff 4 4 0.819828e-21 0.3905e-9 0.0 0.0 0.575e-9 0.625e-9 1.2e-9 1.4e-9 +pair_coeff 2 2 0.819828e-21 0.3905e-9 8.48872E-21 0.3905E-9 0.575e-9 0.625e-9 1.2e-9 1.4e-9 +pair_coeff 5 5 1.00742E-21 0.396E-9 0.0 0.0 +pair_coeff 3 3 0.819828e-21 0.3905e-9 0.0 0.0 pair_coeff 1 1 0.347385E-21 0.38E-9 20.2372E-21 0.39309E-9 pair_modify shift yes neighbor 2.0e-10 bin @@ -55,6 +58,31 @@ thermo_style custom step temp press pe ke etotal epair emol vol fix 2 all nvt temp 290 290 2.0e-13 run 1000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- Pair style lj/relres: doi:10.1021/acs.jctc.0c01003 + +@Article{Chaimovich1, + author = {A. Chaimovich, C. Peter, K. Kremer}, + title = {Relative resolution: A hybrid formalism for fluid mixtures}, + journal = {J.~Chem.~Phys.}, + year = 2015, + volume = 143, + pages = {243107} +@Article{Chaimovich2, + author = {M. Chaimovich, A. Chaimovich}, + title = {Relative Resolution: A Computationally Efficient Implementation in LAMMPS}, + journal = {J.~Chem.~Theory~Comput.}, + year = 2021, + volume = 17, + pages = {1045--1059} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + Neighbor list info ... update every 2 steps, delay 4 steps, check yes max neighbors/atom: 2000, page size: 100000 @@ -80,20 +108,20 @@ Step Temp Press PotEng KinEng TotEng E_pair E_mol Volume 800 293.01243 38119194 2.3163674e-17 4.8539659e-17 7.1703333e-17 -3.3641284e-17 5.6804958e-17 2.685318e-25 900 289.1191 32514067 2.3608264e-17 4.7894701e-17 7.1502965e-17 -3.3787865e-17 5.7396129e-17 2.685318e-25 1000 292.45834 -714652.68 2.2885394e-17 4.8447871e-17 7.1333265e-17 -3.3864138e-17 5.6749532e-17 2.685318e-25 -Loop time of 20.1906 on 1 procs for 1000 steps with 8000 atoms +Loop time of 6.82188 on 1 procs for 1000 steps with 8000 atoms -99.9% CPU use with 1 MPI tasks x 1 OpenMP threads +99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 15.751 | 15.751 | 15.751 | 0.0 | 78.01 -Bond | 1.7612 | 1.7612 | 1.7612 | 0.0 | 8.72 -Neigh | 1.4937 | 1.4937 | 1.4937 | 0.0 | 7.40 -Comm | 0.404 | 0.404 | 0.404 | 0.0 | 2.00 -Output | 0.0013139 | 0.0013139 | 0.0013139 | 0.0 | 0.01 -Modify | 0.72282 | 0.72282 | 0.72282 | 0.0 | 3.58 -Other | | 0.05691 | | | 0.28 +Pair | 5.5321 | 5.5321 | 5.5321 | 0.0 | 81.09 +Bond | 0.69427 | 0.69427 | 0.69427 | 0.0 | 10.18 +Neigh | 0.4138 | 0.4138 | 0.4138 | 0.0 | 6.07 +Comm | 0.070615 | 0.070615 | 0.070615 | 0.0 | 1.04 +Output | 0.00037602 | 0.00037602 | 0.00037602 | 0.0 | 0.01 +Modify | 0.084796 | 0.084796 | 0.084796 | 0.0 | 1.24 +Other | | 0.02591 | | | 0.38 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -111,7 +139,4 @@ Dangerous builds = 0 #pair_write 1 1 1201 r 0.2e-9 1.4e-9 potential.relres LJ11 #pair_write 2 2 1201 r 0.2e-9 1.4e-9 potential.relres LJ22 #pair_write 1 2 1201 r 0.2e-9 1.4e-9 potential.relres LJ12 - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:20 +Total wall time: 0:00:06 diff --git a/examples/relres/log.09Feb21.22DMH.relres.g++.4 b/examples/relres/log.05Mar21.22DMH.relres.g++.4 similarity index 68% rename from examples/relres/log.09Feb21.22DMH.relres.g++.4 rename to examples/relres/log.05Mar21.22DMH.relres.g++.4 index 969b47463a..146bcd3788 100644 --- a/examples/relres/log.09Feb21.22DMH.relres.g++.4 +++ b/examples/relres/log.05Mar21.22DMH.relres.g++.4 @@ -1,5 +1,8 @@ -LAMMPS (24 Dec 2020) +LAMMPS (10 Feb 2021) using 1 OpenMP thread(s) per MPI task +# Example: use of lj/relres for simulation of 2,2-dimethylhexane: C3H7-C5H11 +# with with mixed Rso: 0.625e-9 for C3H7 group and 0.725e-9 for C5H11 group (si units) + units si atom_style molecular boundary p p p @@ -37,13 +40,13 @@ Finding 1-2 1-3 1-4 neighbors ... 4 = max # of 1-3 neighbors 5 = max # of 1-4 neighbors 7 = max # of special neighbors - special bonds CPU = 0.010 seconds - read_data CPU = 0.145 seconds -pair_coeff 6 6 1.21585e-21 0.3905e-9 0 0.3905e-9 0.575e-9 0.625e-9 1.2e-9 1.4e-9 -pair_coeff 4 4 0.819828e-21 0.3905e-9 0 0.3905e-9 0.575e-9 0.625e-9 1.2e-9 1.4e-9 -pair_coeff 2 2 0.819828e-21 0.3905e-9 8.48872E-21 0.3905E-9 0.575e-9 0.625e-9 1.2e-9 1.4e-9 -pair_coeff 5 5 1.00742E-21 0.396E-9 0 0.396E-9 -pair_coeff 3 3 0.819828e-21 0.3905e-9 0 0.3905e-9 + special bonds CPU = 0.001 seconds + read_data CPU = 0.037 seconds +pair_coeff 6 6 1.21585e-21 0.3905e-9 0.0 0.0 0.575e-9 0.625e-9 1.2e-9 1.4e-9 +pair_coeff 4 4 0.819828e-21 0.3905e-9 0.0 0.0 0.575e-9 0.625e-9 1.2e-9 1.4e-9 +pair_coeff 2 2 0.819828e-21 0.3905e-9 8.48872E-21 0.3905E-9 0.575e-9 0.625e-9 1.2e-9 1.4e-9 +pair_coeff 5 5 1.00742E-21 0.396E-9 0.0 0.0 +pair_coeff 3 3 0.819828e-21 0.3905e-9 0.0 0.0 pair_coeff 1 1 0.347385E-21 0.38E-9 20.2372E-21 0.39309E-9 pair_modify shift yes neighbor 2.0e-10 bin @@ -55,6 +58,31 @@ thermo_style custom step temp press pe ke etotal epair emol vol fix 2 all nvt temp 290 290 2.0e-13 run 1000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- Pair style lj/relres: doi:10.1021/acs.jctc.0c01003 + +@Article{Chaimovich1, + author = {A. Chaimovich, C. Peter, K. Kremer}, + title = {Relative resolution: A hybrid formalism for fluid mixtures}, + journal = {J.~Chem.~Phys.}, + year = 2015, + volume = 143, + pages = {243107} +@Article{Chaimovich2, + author = {M. Chaimovich, A. Chaimovich}, + title = {Relative Resolution: A Computationally Efficient Implementation in LAMMPS}, + journal = {J.~Chem.~Theory~Comput.}, + year = 2021, + volume = 17, + pages = {1045--1059} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + Neighbor list info ... update every 2 steps, delay 4 steps, check yes max neighbors/atom: 2000, page size: 100000 @@ -80,20 +108,20 @@ Step Temp Press PotEng KinEng TotEng E_pair E_mol Volume 800 293.01243 38119194 2.3163674e-17 4.8539659e-17 7.1703333e-17 -3.3641284e-17 5.6804958e-17 2.685318e-25 900 289.1191 32514067 2.3608264e-17 4.7894701e-17 7.1502965e-17 -3.3787865e-17 5.7396129e-17 2.685318e-25 1000 292.45834 -714652.68 2.2885394e-17 4.8447871e-17 7.1333265e-17 -3.3864138e-17 5.6749532e-17 2.685318e-25 -Loop time of 5.79033 on 4 procs for 1000 steps with 8000 atoms +Loop time of 2.33734 on 4 procs for 1000 steps with 8000 atoms -97.9% CPU use with 4 MPI tasks x 1 OpenMP threads +92.5% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 4.0309 | 4.0713 | 4.1247 | 1.7 | 70.31 -Bond | 0.45193 | 0.46562 | 0.49307 | 2.4 | 8.04 -Neigh | 0.40834 | 0.40848 | 0.40871 | 0.0 | 7.05 -Comm | 0.48313 | 0.56787 | 0.60777 | 6.6 | 9.81 -Output | 0.00049329 | 0.0010571 | 0.0020971 | 1.9 | 0.02 -Modify | 0.22813 | 0.25523 | 0.27164 | 3.2 | 4.41 -Other | | 0.02078 | | | 0.36 +Pair | 1.474 | 1.5509 | 1.6662 | 5.7 | 66.35 +Bond | 0.18735 | 0.19226 | 0.20418 | 1.6 | 8.23 +Neigh | 0.11755 | 0.11806 | 0.11861 | 0.1 | 5.05 +Comm | 0.28111 | 0.41325 | 0.49073 | 12.3 | 17.68 +Output | 0.00020343 | 0.00056368 | 0.0016305 | 0.0 | 0.02 +Modify | 0.038727 | 0.044364 | 0.050037 | 2.6 | 1.90 +Other | | 0.01797 | | | 0.77 Nlocal: 2000.00 ave 2013 max 1987 min Histogram: 1 0 0 0 1 1 0 0 0 1 @@ -111,7 +139,4 @@ Dangerous builds = 0 #pair_write 1 1 1201 r 0.2e-9 1.4e-9 potential.relres LJ11 #pair_write 2 2 1201 r 0.2e-9 1.4e-9 potential.relres LJ22 #pair_write 1 2 1201 r 0.2e-9 1.4e-9 potential.relres LJ12 - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:06 +Total wall time: 0:00:02 diff --git a/examples/relres/log.09Feb21.22DMH.respa.g++.1 b/examples/relres/log.05Mar21.22DMH.respa.g++.1 similarity index 81% rename from examples/relres/log.09Feb21.22DMH.respa.g++.1 rename to examples/relres/log.05Mar21.22DMH.respa.g++.1 index 746047f9b1..de9751d1e5 100644 --- a/examples/relres/log.09Feb21.22DMH.respa.g++.1 +++ b/examples/relres/log.05Mar21.22DMH.respa.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (24 Dec 2020) +LAMMPS (10 Feb 2021) using 1 OpenMP thread(s) per MPI task units si atom_style molecular @@ -37,8 +37,8 @@ Finding 1-2 1-3 1-4 neighbors ... 4 = max # of 1-3 neighbors 5 = max # of 1-4 neighbors 7 = max # of special neighbors - special bonds CPU = 0.018 seconds - read_data CPU = 0.170 seconds + special bonds CPU = 0.002 seconds + read_data CPU = 0.035 seconds pair_coeff 1 1 lj/relres 1 3.47385e-22 3.8e-10 2.02372e-20 3.9309e-10 6.75e-10 7.25e-10 1.2e-09 1.4e-09 pair_coeff 1 2 lj/relres 1 5.33663e-22 3.85214e-10 1.31068e-20 3.91793e-10 6.22997e-10 6.73146e-10 1.2e-09 1.4e-09 pair_coeff 1 3 lj/relres 2 5.33663e-22 3.85214e-10 0 3.91793e-10 6.75e-10 7.25e-10 7.25e-10 7.25e-10 @@ -76,6 +76,31 @@ Respa levels: 2 = hybrid-2 kspace run 500 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- Pair style lj/relres: doi:10.1021/acs.jctc.0c01003 + +@Article{Chaimovich1, + author = {A. Chaimovich, C. Peter, K. Kremer}, + title = {Relative resolution: A hybrid formalism for fluid mixtures}, + journal = {J.~Chem.~Phys.}, + year = 2015, + volume = 143, + pages = {243107} +@Article{Chaimovich2, + author = {M. Chaimovich, A. Chaimovich}, + title = {Relative Resolution: A Computationally Efficient Implementation in LAMMPS}, + journal = {J.~Chem.~Theory~Comput.}, + year = 2021, + volume = 17, + pages = {1045--1059} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + Neighbor list info ... update every 2 steps, delay 4 steps, check yes max neighbors/atom: 2000, page size: 100000 @@ -111,30 +136,30 @@ Step Temp Press PotEng KinEng TotEng E_pair E_mol Volume 400 293.0168 38268765 2.3173289e-17 4.8540384e-17 7.1713672e-17 -3.3633853e-17 5.6807142e-17 2.685318e-25 450 289.19195 33053376 2.36093e-17 4.7906769e-17 7.151607e-17 -3.3774223e-17 5.7383524e-17 2.685318e-25 500 292.43942 -684078.27 2.2898459e-17 4.8444735e-17 7.1343194e-17 -3.3856946e-17 5.6755405e-17 2.685318e-25 -Loop time of 15.899 on 1 procs for 500 steps with 8000 atoms +Loop time of 4.85018 on 1 procs for 500 steps with 8000 atoms -99.9% CPU use with 1 MPI tasks x 1 OpenMP threads +99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 11.067 | 11.067 | 11.067 | 0.0 | 69.61 -Bond | 1.7933 | 1.7933 | 1.7933 | 0.0 | 11.28 -Neigh | 1.5748 | 1.5748 | 1.5748 | 0.0 | 9.91 -Comm | 0.50431 | 0.50431 | 0.50431 | 0.0 | 3.17 -Output | 0.0013113 | 0.0013113 | 0.0013113 | 0.0 | 0.01 -Modify | 0.69311 | 0.69311 | 0.69311 | 0.0 | 4.36 -Other | | 0.2656 | | | 1.67 +Pair | 3.4622 | 3.4622 | 3.4622 | 0.0 | 71.38 +Bond | 0.68987 | 0.68987 | 0.68987 | 0.0 | 14.22 +Neigh | 0.44102 | 0.44102 | 0.44102 | 0.0 | 9.09 +Comm | 0.087413 | 0.087413 | 0.087413 | 0.0 | 1.80 +Output | 0.00034455 | 0.00034455 | 0.00034455 | 0.0 | 0.01 +Modify | 0.084174 | 0.084174 | 0.084174 | 0.0 | 1.74 +Other | | 0.08514 | | | 1.76 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18908.0 ave 18908 max 18908 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 126950.0 ave 126950 max 126950 min +Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 126950 -Ave neighs/atom = 15.868750 +Total # of neighbors = 0 +Ave neighs/atom = 0.0000000 Ave special neighs/atom = 5.2500000 Neighbor list builds = 13 Dangerous builds = 0 @@ -142,7 +167,4 @@ Dangerous builds = 0 #pair_write 1 1 1201 r 0.2e-9 1.4e-9 potential.relres LJ11 #pair_write 2 2 1201 r 0.2e-9 1.4e-9 potential.relres LJ22 #pair_write 1 2 1201 r 0.2e-9 1.4e-9 potential.relres LJ12 - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:16 +Total wall time: 0:00:04 diff --git a/examples/relres/log.09Feb21.22DMH.respa.g++.4 b/examples/relres/log.05Mar21.22DMH.respa.g++.4 similarity index 80% rename from examples/relres/log.09Feb21.22DMH.respa.g++.4 rename to examples/relres/log.05Mar21.22DMH.respa.g++.4 index f2328614a7..01480a5248 100644 --- a/examples/relres/log.09Feb21.22DMH.respa.g++.4 +++ b/examples/relres/log.05Mar21.22DMH.respa.g++.4 @@ -1,4 +1,4 @@ -LAMMPS (24 Dec 2020) +LAMMPS (10 Feb 2021) using 1 OpenMP thread(s) per MPI task units si atom_style molecular @@ -37,8 +37,8 @@ Finding 1-2 1-3 1-4 neighbors ... 4 = max # of 1-3 neighbors 5 = max # of 1-4 neighbors 7 = max # of special neighbors - special bonds CPU = 0.005 seconds - read_data CPU = 0.135 seconds + special bonds CPU = 0.001 seconds + read_data CPU = 0.036 seconds pair_coeff 1 1 lj/relres 1 3.47385e-22 3.8e-10 2.02372e-20 3.9309e-10 6.75e-10 7.25e-10 1.2e-09 1.4e-09 pair_coeff 1 2 lj/relres 1 5.33663e-22 3.85214e-10 1.31068e-20 3.91793e-10 6.22997e-10 6.73146e-10 1.2e-09 1.4e-09 pair_coeff 1 3 lj/relres 2 5.33663e-22 3.85214e-10 0 3.91793e-10 6.75e-10 7.25e-10 7.25e-10 7.25e-10 @@ -76,6 +76,31 @@ Respa levels: 2 = hybrid-2 kspace run 500 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- Pair style lj/relres: doi:10.1021/acs.jctc.0c01003 + +@Article{Chaimovich1, + author = {A. Chaimovich, C. Peter, K. Kremer}, + title = {Relative resolution: A hybrid formalism for fluid mixtures}, + journal = {J.~Chem.~Phys.}, + year = 2015, + volume = 143, + pages = {243107} +@Article{Chaimovich2, + author = {M. Chaimovich, A. Chaimovich}, + title = {Relative Resolution: A Computationally Efficient Implementation in LAMMPS}, + journal = {J.~Chem.~Theory~Comput.}, + year = 2021, + volume = 17, + pages = {1045--1059} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + Neighbor list info ... update every 2 steps, delay 4 steps, check yes max neighbors/atom: 2000, page size: 100000 @@ -111,30 +136,30 @@ Step Temp Press PotEng KinEng TotEng E_pair E_mol Volume 400 293.0168 38268765 2.3173289e-17 4.8540384e-17 7.1713672e-17 -3.3633853e-17 5.6807142e-17 2.685318e-25 450 289.19195 33053376 2.36093e-17 4.7906769e-17 7.151607e-17 -3.3774223e-17 5.7383524e-17 2.685318e-25 500 292.43942 -684078.27 2.2898459e-17 4.8444735e-17 7.1343194e-17 -3.3856946e-17 5.6755405e-17 2.685318e-25 -Loop time of 4.45202 on 4 procs for 500 steps with 8000 atoms +Loop time of 1.76801 on 4 procs for 500 steps with 8000 atoms -98.0% CPU use with 4 MPI tasks x 1 OpenMP threads +91.6% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 2.6826 | 2.7363 | 2.7963 | 2.5 | 61.46 -Bond | 0.45619 | 0.46186 | 0.46906 | 0.8 | 10.37 -Neigh | 0.42817 | 0.42863 | 0.4292 | 0.1 | 9.63 -Comm | 0.49036 | 0.56091 | 0.62185 | 6.5 | 12.60 -Output | 0.00049472 | 0.0013556 | 0.0024905 | 2.0 | 0.03 -Modify | 0.1831 | 0.18662 | 0.19193 | 0.8 | 4.19 -Other | | 0.07637 | | | 1.72 +Pair | 0.93397 | 0.97055 | 1.0377 | 4.0 | 54.89 +Bond | 0.18914 | 0.19729 | 0.20727 | 1.5 | 11.16 +Neigh | 0.12623 | 0.12644 | 0.12663 | 0.1 | 7.15 +Comm | 0.31509 | 0.39593 | 0.44272 | 7.7 | 22.39 +Output | 0.00031866 | 0.00034685 | 0.00041755 | 0.0 | 0.02 +Modify | 0.035567 | 0.037833 | 0.039797 | 0.8 | 2.14 +Other | | 0.03963 | | | 2.24 Nlocal: 2000.00 ave 2016 max 1985 min Histogram: 1 0 0 0 1 1 0 0 0 1 Nghost: 9883.00 ave 9895 max 9866 min Histogram: 1 0 0 0 0 1 0 1 0 1 -Neighs: 31737.5 ave 32060 max 31459 min -Histogram: 1 0 1 0 0 0 1 0 0 1 +Neighs: 0.00000 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 126950 -Ave neighs/atom = 15.868750 +Total # of neighbors = 0 +Ave neighs/atom = 0.0000000 Ave special neighs/atom = 5.2500000 Neighbor list builds = 13 Dangerous builds = 0 @@ -142,7 +167,4 @@ Dangerous builds = 0 #pair_write 1 1 1201 r 0.2e-9 1.4e-9 potential.relres LJ11 #pair_write 2 2 1201 r 0.2e-9 1.4e-9 potential.relres LJ22 #pair_write 1 2 1201 r 0.2e-9 1.4e-9 potential.relres LJ12 - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:04 +Total wall time: 0:00:01 From facb7bd269c9b71ad45d27909059fe4bf3121b36 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 5 Mar 2021 17:54:25 -0500 Subject: [PATCH 095/249] make logic explicit through use of parentheses --- src/pair_lj_relres.cpp | 14 +++++++------- 1 file changed, 7 insertions(+), 7 deletions(-) diff --git a/src/pair_lj_relres.cpp b/src/pair_lj_relres.cpp index f9ecbd4ecc..1f40d03aa9 100644 --- a/src/pair_lj_relres.cpp +++ b/src/pair_lj_relres.cpp @@ -367,14 +367,14 @@ double PairLJRelRes::init_one(int i, int j) // hybrid and hybrid - mixing fg and cg parameters if (setflag[i][j] == 0) { - if (epsilon[i][i] == 0.0 && epsilonf[j][j] == 0.0 || - epsilonf[i][i] == 0.0 && epsilon[j][j] == 0.0) { //no mixing + if (((epsilon[i][i] == 0.0) && (epsilonf[j][j] == 0.0)) + || ((epsilonf[i][i] == 0.0) && (epsilon[j][j] == 0.0))) { //no mixing epsilon[i][j] = 0.0; epsilonf[i][j] = 0.0; sigma[i][j] = mix_distance(sigma[i][i],sigma[j][j]); sigmaf[i][j] = mix_distance(sigmaf[i][i],sigmaf[j][j]); cut_inner[i][j] = cutf[i][j] = cutf_inner[i][j] = cut[i][j] = 0.0; - } else if (epsilon[i][i] == 0.0 || epsilon[j][j] == 0.0) { // fg only + } else if ((epsilon[i][i] == 0.0) || (epsilon[j][j] == 0.0)) { // fg only epsilon[i][j] = 0.0; sigma[i][j] = mix_distance(sigma[i][i],sigma[j][j]); epsilonf[i][j] = mix_energy(epsilonf[i][i],epsilonf[j][j], @@ -384,7 +384,7 @@ double PairLJRelRes::init_one(int i, int j) cutf[i][j] = mix_distance(cutf[i][i],cutf[j][j]); cut_inner[i][j] = cutf[i][j]; cut[i][j] = cutf[i][j]; - } else if (epsilonf[i][i] == 0.0 || epsilonf[j][j] == 0.0) { // cg only + } else if ((epsilonf[i][i] == 0.0) || (epsilonf[j][j] == 0.0)) { // cg only epsilonf[i][j] = 0.0; epsilon[i][j] = mix_energy(epsilon[i][i],epsilon[j][j], sigma[i][i],sigma[j][j]); @@ -695,9 +695,9 @@ void PairLJRelRes::write_data_all(FILE *fp) } /* ---------------------------------------------------------------------- */ -double PairLJRelRes::single(int i, int j, int itype, int jtype, double rsq, - double factor_coul, double factor_lj, - double &fforce) +double PairLJRelRes::single(int /*i*/, int /*j*/, int itype, int jtype, + double rsq, double /*factor_coul*/, + double factor_lj, double &fforce) { double r2inv,r6inv,forcelj,philj,r,t,tsq,fskin; From 0e6736b614a4d0b613ff20f977c78241c8b8b33c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 5 Mar 2021 17:57:09 -0500 Subject: [PATCH 096/249] correct logic for detectig 4-byte UTF-8 characters --- src/utils.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/utils.cpp b/src/utils.cpp index ea336e5d3a..a762446150 100644 --- a/src/utils.cpp +++ b/src/utils.cpp @@ -691,7 +691,7 @@ std::string utils::utf8_subst(const std::string &line) out += ' ', i += 2; } // UTF-8 4-byte character - } else if ((in[i] & 0xe8U) == 0xf0U) { + } else if ((in[i] & 0xf8U) == 0xf0U) { if ((i+3) < len) { ; } From 08a25af1c94606650ecafc3787584f82f1338152 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 5 Mar 2021 18:04:05 -0500 Subject: [PATCH 097/249] catch format errors and print suitable error message --- src/main.cpp | 12 +++++++++--- 1 file changed, 9 insertions(+), 3 deletions(-) diff --git a/src/main.cpp b/src/main.cpp index 8e8e1ee3b0..26f12683b9 100644 --- a/src/main.cpp +++ b/src/main.cpp @@ -64,9 +64,15 @@ int main(int argc, char **argv) exit(1); } #else - LAMMPS *lammps = new LAMMPS(argc,argv,MPI_COMM_WORLD); - lammps->input->file(); - delete lammps; + try { + LAMMPS *lammps = new LAMMPS(argc,argv,MPI_COMM_WORLD); + lammps->input->file(); + delete lammps; + } catch(fmt::format_error &fe) { + fprintf(stderr,"fmt::format_error: %s\n", fe.what()); + MPI_Abort(MPI_COMM_WORLD, 1); + exit(1); + } #endif MPI_Barrier(MPI_COMM_WORLD); MPI_Finalize(); From cfcf30975d7bdc7da412b280784be9fc384dfafc Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 5 Mar 2021 22:14:21 -0500 Subject: [PATCH 098/249] move .pyx file back where it belongs --- src/{ => PYTHON}/mliap_model_python_couple.pyx | 0 1 file changed, 0 insertions(+), 0 deletions(-) rename src/{ => PYTHON}/mliap_model_python_couple.pyx (100%) diff --git a/src/mliap_model_python_couple.pyx b/src/PYTHON/mliap_model_python_couple.pyx similarity index 100% rename from src/mliap_model_python_couple.pyx rename to src/PYTHON/mliap_model_python_couple.pyx From ed5b573286b2645f2161aa46d138f2b544800de9 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 5 Mar 2021 22:14:46 -0500 Subject: [PATCH 099/249] whitespace fixes --- doc/src/pair_mliap.rst | 6 +- src/MLIAP/README.md | 8 +-- src/MLIAP/mliap_model_nn.cpp | 108 +++++++++++++++++------------------ 3 files changed, 61 insertions(+), 61 deletions(-) diff --git a/doc/src/pair_mliap.rst b/doc/src/pair_mliap.rst index 4c22c0ee9a..c40b911087 100644 --- a/doc/src/pair_mliap.rst +++ b/doc/src/pair_mliap.rst @@ -85,7 +85,7 @@ for the :doc:`pair_style snap ` coefficient file. Specifically, the line containing the element weight and radius is omitted, since these are handled by the *descriptor*. -When the *model* keyword is *nn* (neural networks), the model file can contain +When the *model* keyword is *nn* (neural networks), the model file can contain blank and comment lines (start with #) anywhere. The second non-blank non-comment line must contain the string NET, followed by two integers: @@ -99,9 +99,9 @@ and followed by a sequence of a string and an integer for each layer: This is followed by one block for each of the *nelem* elements. Each block consists of *scale0* minimum value, *scale1* (maximum - minimum) value, -in order to normalize the descriptors, followed by *nparams* parameters, +in order to normalize the descriptors, followed by *nparams* parameters, including *bias* and *weights* of the model, starting with the first node of the first layer -and so on, with a maximum of 30 values per line. +and so on, with a maximum of 30 values per line. Notes on mliappy models: When the *model* keyword is *mliappy*, the filename should end in '.pt', diff --git a/src/MLIAP/README.md b/src/MLIAP/README.md index 92b3e26b83..c311168263 100644 --- a/src/MLIAP/README.md +++ b/src/MLIAP/README.md @@ -1,4 +1,4 @@ -This package provides a general interface to families of machine-learning interatomic potentials (MLIAPs). +This package provides a general interface to families of machine-learning interatomic potentials (MLIAPs). This interface consists of a `mliap pair style` and a `mliap compute`. The `mliap pair style` is used when running simulations with energies and forces calculated by an MLIAP. The interface allows separate @@ -7,10 +7,10 @@ and the geometric quantities that characterize the atomic positions (`descriptor`). By defining `model` and `descriptor` separately, it is possible to use many different models with a given descriptor, or many different descriptors with a given model. The pair_style -supports the following models: +supports the following models: -- `linear`, -- `quadratic`, +- `linear`, +- `quadratic`, - `nn` (neural networks) - `mliappy` (general Python interface to things like PyTorch). diff --git a/src/MLIAP/mliap_model_nn.cpp b/src/MLIAP/mliap_model_nn.cpp index cd533e8599..0fa7f7168b 100644 --- a/src/MLIAP/mliap_model_nn.cpp +++ b/src/MLIAP/mliap_model_nn.cpp @@ -66,7 +66,7 @@ int MLIAPModelNN::get_nparams() void MLIAPModelNN::read_coeffs(char *coefffilename) { - + // open coefficient file on proc 0 FILE *fpcoeff; @@ -122,7 +122,7 @@ void MLIAPModelNN::read_coeffs(char *coefffilename) int stats = 0; int ielem = 0; int l = 0; - + while (1) { if (comm->me == 0) { ptr = fgets(line,MAXLINE,fpcoeff); @@ -136,20 +136,20 @@ void MLIAPModelNN::read_coeffs(char *coefffilename) if (eof) break; MPI_Bcast(&n,1,MPI_INT,0,world); MPI_Bcast(line,n,MPI_CHAR,0,world); - + // strip comment, skip line if blank if ((ptr = strchr(line,'#'))) *ptr = '\0'; nwords = utils::trim_and_count_words(line); if (nwords == 0) continue; - + if (stats == 0) { // Header NET tstr = strtok(line,"' \t\n\r\f"); if (strncmp(tstr, "NET", 3) != 0) error->all(FLERR,"Incorrect format in MLIAPModel coefficient file"); - + ndescriptors = atoi(strtok(nullptr,"' \t\n\r\f")); nlayers = atoi(strtok(nullptr,"' \t\n\r\f")); - + memory->create(activation,nlayers,"mliap_model:activation"); memory->create(nnodes,nlayers,"mliap_model:nnodes"); memory->create(scale,nelements,2,ndescriptors,"mliap_model:scale"); @@ -164,9 +164,9 @@ void MLIAPModelNN::read_coeffs(char *coefffilename) else if (strncmp(tstr, "relu", 4) == 0) activation[ilayer] = 3; else activation[ilayer] = 4; } - + stats = 1; - + } else if (stats == 1) { scale[ielem][0][l] = atof(strtok(line,"' \t\n\r\f")); for (int icoeff = 1; icoeff < nwords; icoeff++) { @@ -177,7 +177,7 @@ void MLIAPModelNN::read_coeffs(char *coefffilename) stats = 2; l = 0; } - + } else if (stats == 2) { scale[ielem][1][l] = atof(strtok(line,"' \t\n\r\f")); for (int icoeff = 1; icoeff < nwords; icoeff++) { @@ -188,12 +188,12 @@ void MLIAPModelNN::read_coeffs(char *coefffilename) stats = 3; l = 0; } - + // set up coeff lists - + } else if (stats == 3) { if (nwords > 30) error->all(FLERR,"Incorrect format in MLIAPModel coefficient file"); - + coeffelem[ielem][l] = atof(strtok(line,"' \t\n\r\f")); for (int icoeff = 1; icoeff < nwords; icoeff++) { coeffelem[ielem][l+icoeff] = atof(strtok(nullptr,"' \t\n\r\f")); @@ -220,11 +220,11 @@ void MLIAPModelNN::compute_gradients(MLIAPData* data) for (int ii = 0; ii < data->natoms; ii++) { const int ielem = data->ielems[ii]; const int nl = nlayers; - + double* coeffi = coeffelem[ielem]; double** scalei = scale[ielem]; double **nodes, **dnodes, **bnodes; - + nodes = new double*[nl]; dnodes = new double*[nl]; bnodes = new double*[nl]; @@ -233,31 +233,31 @@ void MLIAPModelNN::compute_gradients(MLIAPData* data) dnodes[l] = new double[nnodes[l]]; bnodes[l] = new double[nnodes[l]]; } - + // forwardprop // input - hidden1 for (int n=0; n < nnodes[0]; n++) { nodes[0][n] = 0; for (int icoeff = 0; icoeff < data->ndescriptors; icoeff++) { - nodes[0][n] += coeffi[n*((data->ndescriptors)+1)+icoeff+1] * - (data->descriptors[ii][icoeff] - scalei[0][icoeff]) / - scalei[1][icoeff]; + nodes[0][n] += coeffi[n*((data->ndescriptors)+1)+icoeff+1] * + (data->descriptors[ii][icoeff] - scalei[0][icoeff]) / + scalei[1][icoeff]; } if (activation[0] == 1) { - nodes[0][n] = sigm(nodes[0][n] + - coeffi[n*((data->ndescriptors)+1)], - dnodes[0][n]); + nodes[0][n] = sigm(nodes[0][n] + + coeffi[n*((data->ndescriptors)+1)], + dnodes[0][n]); } else if (activation[0] == 2) { - nodes[0][n] = tanh(nodes[0][n] + - coeffi[n*((data->ndescriptors)+1)], - dnodes[0][n]); + nodes[0][n] = tanh(nodes[0][n] + + coeffi[n*((data->ndescriptors)+1)], + dnodes[0][n]); } else if (activation[0] == 3) { - nodes[0][n] = relu(nodes[0][n] + - coeffi[n*((data->ndescriptors)+1)], - dnodes[0][n]); + nodes[0][n] = relu(nodes[0][n] + + coeffi[n*((data->ndescriptors)+1)], + dnodes[0][n]); } else { nodes[0][n] += coeffi[n*((data->ndescriptors)+1)]; @@ -274,36 +274,36 @@ void MLIAPModelNN::compute_gradients(MLIAPData* data) for (int n=0; n < nnodes[l]; n++) { nodes[l][n] = 0; for (int j=0; j < nnodes[l-1]; j++) { - nodes[l][n] += coeffi[k+n*(nnodes[l-1]+1)+j+1] * - nodes[l-1][j]; + nodes[l][n] += coeffi[k+n*(nnodes[l-1]+1)+j+1] * + nodes[l-1][j]; } if (activation[l] == 1) { - nodes[l][n] = sigm(nodes[l][n] + - coeffi[k+n*(nnodes[l-1]+1)], - dnodes[l][n]); + nodes[l][n] = sigm(nodes[l][n] + + coeffi[k+n*(nnodes[l-1]+1)], + dnodes[l][n]); } else if (activation[l] == 2) { - nodes[l][n] = tanh(nodes[l][n] + - coeffi[k+n*(nnodes[l-1]+1)], - dnodes[l][n]); + nodes[l][n] = tanh(nodes[l][n] + + coeffi[k+n*(nnodes[l-1]+1)], + dnodes[l][n]); } else if (activation[l] == 3) { - nodes[l][n] = relu(nodes[l][n] + - coeffi[k+n*(nnodes[l-1]+1)], - dnodes[l][n]); + nodes[l][n] = relu(nodes[l][n] + + coeffi[k+n*(nnodes[l-1]+1)], + dnodes[l][n]); } else { nodes[l][n] += coeffi[k+n*(nnodes[l-1]+1)]; dnodes[l][n] = 1; } } - k += (nnodes[l-1]+1)*nnodes[l]; + k += (nnodes[l-1]+1)*nnodes[l]; } } // backwardprop // output layer dnode initialized to 1. - + for (int n=0; n= 1) { bnodes[l-1][n] *= dnodes[l-1][n]; @@ -328,38 +328,38 @@ void MLIAPModelNN::compute_gradients(MLIAPData* data) } } } - + for (int icoeff = 0; icoeff < data->ndescriptors; icoeff++) { data->betas[ii][icoeff] = 0; for (int j=0; jbetas[ii][icoeff] += - coeffi[j*((data->ndescriptors)+1)+icoeff+1] * - bnodes[0][j]; + data->betas[ii][icoeff] += + coeffi[j*((data->ndescriptors)+1)+icoeff+1] * + bnodes[0][j]; } - data->betas[ii][icoeff] = data->betas[ii][icoeff]/scalei[1][icoeff]; + data->betas[ii][icoeff] = data->betas[ii][icoeff]/scalei[1][icoeff]; } - + if (data->eflag) { // energy of atom I (E_i) - + double etmp = nodes[nl-1][0]; - + data->energy += etmp; data->eatoms[ii] = etmp; } // Deleting the variables - + for (int n=0; n Date: Fri, 5 Mar 2021 23:14:57 -0500 Subject: [PATCH 100/249] add check when system becomes too large for MLIAP package --- src/MLIAP/mliap_data.cpp | 3 +++ 1 file changed, 3 insertions(+) diff --git a/src/MLIAP/mliap_data.cpp b/src/MLIAP/mliap_data.cpp index 55b9e02bc9..0a6683d733 100644 --- a/src/MLIAP/mliap_data.cpp +++ b/src/MLIAP/mliap_data.cpp @@ -50,6 +50,9 @@ MLIAPData::MLIAPData(LAMMPS *lmp, int gradgradflag_in, int *map_in, ndims_virial = 6; yoffset = nparams*nelements; zoffset = 2*yoffset; + // must check before storing bigint into regular int + if (atom->natoms > MAXSMALLINT) + error->all(FLERR,"Too many atoms for MLIAP package"); natoms_array = atom->natoms; size_array_rows = 1+ndims_force*natoms_array+ndims_virial; size_array_cols = nparams*nelements+1; From 42035ef99fc156372281a13334b1775708278eaa Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 6 Mar 2021 00:28:12 -0500 Subject: [PATCH 101/249] forgot to include header for Error class --- src/MLIAP/mliap_data.cpp | 1 + 1 file changed, 1 insertion(+) diff --git a/src/MLIAP/mliap_data.cpp b/src/MLIAP/mliap_data.cpp index 0a6683d733..6afcc1e81c 100644 --- a/src/MLIAP/mliap_data.cpp +++ b/src/MLIAP/mliap_data.cpp @@ -18,6 +18,7 @@ #include "mliap_data.h" #include "atom.h" +#include "error.h" #include "memory.h" #include "mliap_descriptor.h" #include "mliap_model.h" From 1220aa2eff0dec432bf6e9e49c01788ecd88f57d Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 6 Mar 2021 14:40:18 -0500 Subject: [PATCH 102/249] acquire GIL before updating python path --- src/PYTHON/pair_python.cpp | 11 ++++++++--- 1 file changed, 8 insertions(+), 3 deletions(-) diff --git a/src/PYTHON/pair_python.cpp b/src/PYTHON/pair_python.cpp index eb54d1d4e5..b5d6021e1e 100644 --- a/src/PYTHON/pair_python.cpp +++ b/src/PYTHON/pair_python.cpp @@ -49,14 +49,19 @@ PairPython::PairPython(LAMMPS *lmp) : Pair(lmp) { python->init(); // add current directory to PYTHONPATH - PyObject * py_path = PySys_GetObject((char *)"path"); + + PyGILState_STATE gstate = PyGILState_Ensure(); + PyObject *py_path = PySys_GetObject((char *)"path"); PyList_Append(py_path, PY_STRING_FROM_STRING(".")); - // if LAMMPS_POTENTIALS environment variable is set, add it to PYTHONPATH as well - const char * potentials_path = getenv("LAMMPS_POTENTIALS"); + // if LAMMPS_POTENTIALS environment variable is set, + // add it to PYTHONPATH as well + + const char *potentials_path = getenv("LAMMPS_POTENTIALS"); if (potentials_path != nullptr) { PyList_Append(py_path, PY_STRING_FROM_STRING(potentials_path)); } + PyGILState_Release(gstate); } /* ---------------------------------------------------------------------- */ From ce4d622b15da6ee053d3fec5028d7f63787c5e36 Mon Sep 17 00:00:00 2001 From: Agilio Padua Date: Mon, 8 Mar 2021 00:05:48 +0100 Subject: [PATCH 103/249] Improved CH4hyd examples --- examples/USER/fep/CH4-CF4/fep01/in.fep01.lmp | 95 + examples/USER/fep/CH4-CF4/fep10/in.fep10.lmp | 95 + examples/USER/fep/CH4hyd/fdti01/fdti01.fep | 44 +- examples/USER/fep/CH4hyd/fdti01/in.fdti01.lmp | 13 +- examples/USER/fep/CH4hyd/fdti01/log.lammps | 3293 +++-------------- examples/USER/fep/CH4hyd/fdti10/fdti10.fep | 44 +- examples/USER/fep/CH4hyd/fdti10/in.fdti10.lmp | 13 +- examples/USER/fep/CH4hyd/fdti10/log.lammps | 3289 +++------------- examples/USER/fep/CH4hyd/fep01/fep01.fep | 42 +- examples/USER/fep/CH4hyd/fep01/in.fep01.lmp | 12 +- examples/USER/fep/CH4hyd/fep01/log.lammps | 3096 +++------------- examples/USER/fep/CH4hyd/fep10/fep10.fep | 42 +- examples/USER/fep/CH4hyd/fep10/in.fep10.lmp | 11 +- examples/USER/fep/CH4hyd/fep10/log.lammps | 3093 +++------------- 14 files changed, 2328 insertions(+), 10854 deletions(-) create mode 100644 examples/USER/fep/CH4-CF4/fep01/in.fep01.lmp create mode 100644 examples/USER/fep/CH4-CF4/fep10/in.fep10.lmp diff --git a/examples/USER/fep/CH4-CF4/fep01/in.fep01.lmp b/examples/USER/fep/CH4-CF4/fep01/in.fep01.lmp new file mode 100644 index 0000000000..5e5e489eb5 --- /dev/null +++ b/examples/USER/fep/CH4-CF4/fep01/in.fep01.lmp @@ -0,0 +1,95 @@ +# created by fftool + +units real +boundary p p p + +atom_style full +bond_style harmonic +angle_style harmonic +special_bonds lj/coul 0.0 0.0 0.5 + +read_data data.0.lmp +# read_restart restart.*.lmp +# reset_timestep 0 + +pair_style hybrid lj/cut/coul/long 10.0 10.0 lj/cut/coul/long/soft 1 0.5 10.0 10.0 10.0 +pair_modify tail yes +kspace_style pppm 1.0e-4 + +pair_coeff 1 1 none # C-CF C-CF +pair_coeff 1 2 none # C-CF H-D +pair_coeff 1 3 none # C-CF FD- +pair_coeff 1 4 lj/cut/coul/long 0.0000 1.8708 # C-CF Hw +pair_coeff 1 5 lj/cut/coul/long 0.1013 3.3286 # C-CF Ow +pair_coeff 2 2 none # H-D H-D +pair_coeff 2 3 none # H-D FD- +pair_coeff 2 4 lj/cut/coul/long/soft 0.0000 1.5811 1.0 # H-D Hw +pair_coeff 2 5 lj/cut/coul/long/soft 0.0683 2.8131 1.0 # H-D Ow +pair_coeff 3 3 none # FD- FD- +pair_coeff 3 4 lj/cut/coul/long/soft 0.0000 1.7176 0.0 # FD- Hw +pair_coeff 3 5 lj/cut/coul/long/soft 0.0908 3.0559 0.0 # FD- Ow +pair_coeff 4 4 lj/cut/coul/long 0.0000 1.0000 # Hw Hw +pair_coeff 4 5 lj/cut/coul/long 0.0000 1.7792 # Hw Ow +pair_coeff 5 5 lj/cut/coul/long 0.1554 3.1655 # Ow Ow + +variable TK equal 300.0 +variable PBAR equal 1.0 + +neighbor 2.0 bin + +timestep 1.0 + +velocity all create ${TK} 12345 + +fix SHAKE all shake 0.0001 20 0 b 3 a 4 + +fix NPT all npt temp ${TK} ${TK} 100 iso ${PBAR} ${PBAR} 500 + +thermo_style custom step cpu etotal ke pe evdwl ecoul elong temp press density +thermo 1000 + +run 200000 + +reset_timestep 0 +unfix NPT +fix NVT all nvt temp ${TK} ${TK} 100 + + +variable lambda equal ramp(0.0,1.0) +variable minusl equal 1.0-v_lambda +variable qC equal 0.48*v_lambda-0.24*(1.0-v_lambda) +variable qH equal 0.06*(1.0-v_lambda) +variable qF equal -0.12*v_lambda + +fix ADAPT all adapt/fep 100000 & + pair lj/cut/coul/long/soft lambda 2 4*5 v_minusl & + pair lj/cut/coul/long/soft lambda 3 4*5 v_lambda & + atom charge 1 v_qC & + atom charge 2 v_qH & + atom charge 3 v_qF & + after yes + +fix PRINT all print 100000 "adapt lambda = ${lambda} qC = ${qC} qH = ${qH} qF = ${qF}" + +variable dlambda equal 0.05 +variable minusdl equal -0.05 +variable dqC equal 0.48*v_dlambda+0.24*v_dlambda +variable dqH equal -0.06*v_dlambda +variable dqF equal -0.12*v_dlambda + +compute FEP all fep ${TK} & + pair lj/cut/coul/long/soft lambda 2 4*5 v_minusdl & + pair lj/cut/coul/long/soft lambda 3 4*5 v_dlambda & + atom charge 1 v_dqC & + atom charge 2 v_dqH & + atom charge 3 v_dqF + +fix FEP all ave/time 20 4000 100000 c_FEP[1] c_FEP[2] file fep01.fep + +dump TRAJ all custom 20000 dump.lammpstrj id mol type element xu yu zu +dump_modify TRAJ element C H F H O + +run 2000000 + +# write_restart restart.*.lmp +write_data data.*.lmp diff --git a/examples/USER/fep/CH4-CF4/fep10/in.fep10.lmp b/examples/USER/fep/CH4-CF4/fep10/in.fep10.lmp new file mode 100644 index 0000000000..e9952c5586 --- /dev/null +++ b/examples/USER/fep/CH4-CF4/fep10/in.fep10.lmp @@ -0,0 +1,95 @@ +# created by fftool + +units real +boundary p p p + +atom_style full +bond_style harmonic +angle_style harmonic +special_bonds lj/coul 0.0 0.0 0.5 + +read_data data.1.lmp +# read_restart restart.*.lmp +# reset_timestep 0 + +pair_style hybrid lj/cut/coul/long 10.0 10.0 lj/cut/coul/long/soft 1 0.5 10.0 10.0 10.0 +pair_modify tail yes +kspace_style pppm 1.0e-4 + +pair_coeff 1 1 none # CF-C CF-C +pair_coeff 1 2 none # CF-C HD- +pair_coeff 1 3 none # CF-C F-D +pair_coeff 1 4 lj/cut/coul/long 0.0000 1.8708 # CF-C Hw +pair_coeff 1 5 lj/cut/coul/long 0.1013 3.3286 # CF-C Ow +pair_coeff 2 2 none # HD- HD- +pair_coeff 2 3 none # HD- F-D +pair_coeff 2 4 lj/cut/coul/long/soft 0.0000 1.5811 0.0 # HD- Hw +pair_coeff 2 5 lj/cut/coul/long/soft 0.0683 2.8131 0.0 # HD- Ow +pair_coeff 3 3 none # F-D F-D +pair_coeff 3 4 lj/cut/coul/long/soft 0.0000 1.7176 1.0 # F-D Hw +pair_coeff 3 5 lj/cut/coul/long/soft 0.0908 3.0559 1.0 # F-D Ow +pair_coeff 4 4 lj/cut/coul/long 0.0000 1.0000 # Hw Hw +pair_coeff 4 5 lj/cut/coul/long 0.0000 1.7792 # Hw Ow +pair_coeff 5 5 lj/cut/coul/long 0.1554 3.1655 # Ow Ow + +variable TK equal 300.0 +variable PBAR equal 1.0 + +neighbor 2.0 bin + +timestep 1.0 + +velocity all create ${TK} 12345 + +fix SHAKE all shake 0.0001 20 0 b 3 a 4 + +fix NPT all npt temp ${TK} ${TK} 100 iso ${PBAR} ${PBAR} 500 + +thermo_style custom step cpu etotal ke pe evdwl ecoul elong temp press density +thermo 1000 + +run 200000 + +reset_timestep 0 +unfix NPT +fix NVT all nvt temp ${TK} ${TK} 100 + + +variable lambda equal ramp(1.0,0.0) +variable minusl equal 1.0-v_lambda +variable qC equal 0.48*v_lambda-0.24*(1.0-v_lambda) +variable qH equal 0.06*(1.0-v_lambda) +variable qF equal -0.12*v_lambda + +fix ADAPT all adapt/fep 100000 & + pair lj/cut/coul/long/soft lambda 2 4*5 v_minusl & + pair lj/cut/coul/long/soft lambda 3 4*5 v_lambda & + atom charge 1 v_qC & + atom charge 2 v_qH & + atom charge 3 v_qF & + after yes + +fix PRINT all print 100000 "adapt lambda = ${lambda} qC = ${qC} qH = ${qH} qF = ${qF}" + +variable dlambda equal -0.05 +variable minusdl equal 0.05 +variable dqC equal 0.48*v_dlambda+0.24*v_dlambda +variable dqH equal -0.06*v_dlambda +variable dqF equal -0.12*v_dlambda + +compute FEP all fep ${TK} & + pair lj/cut/coul/long/soft lambda 2 4*5 v_minusdl & + pair lj/cut/coul/long/soft lambda 3 4*5 v_dlambda & + atom charge 1 v_dqC & + atom charge 2 v_dqH & + atom charge 3 v_dqF + +fix FEP all ave/time 20 4000 100000 c_FEP[1] c_FEP[2] file fep10.fep + +dump TRAJ all custom 20000 dump.lammpstrj id mol type element xu yu zu +dump_modify TRAJ element C H F H O + +run 2000000 + +# write_restart restart.*.lmp +write_data data.*.lmp diff --git a/examples/USER/fep/CH4hyd/fdti01/fdti01.fep b/examples/USER/fep/CH4hyd/fdti01/fdti01.fep index d8ce5b1f23..9ee56ec35c 100644 --- a/examples/USER/fep/CH4hyd/fdti01/fdti01.fep +++ b/examples/USER/fep/CH4hyd/fdti01/fdti01.fep @@ -1,23 +1,23 @@ # Time-averaged data for fix FEP -# TimeStep c_FEP[1] c_FEP[2] -100000 0.000675923 0.998872 -200000 0.00676971 0.988725 -300000 0.012229 0.979748 -400000 0.0195902 0.967815 -500000 0.0264713 0.956934 -600000 0.0311625 0.949904 -700000 0.0149588 0.975649 -800000 0.00933401 0.984811 -900000 0.00651534 0.989335 -1000000 0.00224647 0.996372 -1100000 0.00227072 0.996327 -1200000 -0.000223228 1.00045 -1300000 -0.000553474 1.00099 -1400000 -0.00183338 1.00313 -1500000 -0.00231784 1.00394 -1600000 -0.00338448 1.00572 -1700000 -0.00364256 1.00615 -1800000 -0.00432816 1.0073 -1900000 -0.00528456 1.00891 -2000000 -0.00581585 1.00981 -2100000 -0.00657668 1.0111 +# TimeStep c_FEP[1] c_FEP[2] c_FEP[3] +100000 0.000825924 10909.6 10924.6 +200000 0.0058514 10827 10933.6 +300000 0.0126833 10711.5 10941 +400000 0.0220624 10570.7 10967.3 +500000 0.0232183 10542 10954.7 +600000 0.0200945 10633.6 10991.8 +700000 0.0135137 10734.9 10974.7 +800000 0.0106469 10775.9 10966.1 +900000 0.00498044 10888.1 10977.1 +1000000 0.00197392 10981.8 11016.4 +1100000 0.00179706 10935.5 10967.1 +1200000 -0.000595793 11007.2 10995.5 +1300000 -0.0011627 11018.8 10996.7 +1400000 -0.00136585 11021.1 10995.1 +1500000 -0.00227648 11027.6 10985.2 +1600000 -0.00317171 11058.8 10999.8 +1700000 -0.003654 11094 11026.1 +1800000 -0.00445653 11077.2 10994.5 +1900000 -0.00533782 11097.2 10998.2 +2000000 -0.00623909 11080.4 10965 +2100000 -0.00663295 11076.8 10954.2 diff --git a/examples/USER/fep/CH4hyd/fdti01/in.fdti01.lmp b/examples/USER/fep/CH4hyd/fdti01/in.fdti01.lmp index 4936ba67a8..5b3815518d 100644 --- a/examples/USER/fep/CH4hyd/fdti01/in.fdti01.lmp +++ b/examples/USER/fep/CH4hyd/fdti01/in.fdti01.lmp @@ -41,7 +41,7 @@ timestep 1.0 velocity all create ${TK} 12345 -thermo_style multi +thermo_style custom step etotal ke pe evdwl ecoul elong temp press density thermo 5000 fix TPSTAT all npt temp ${TK} ${TK} 100 iso ${PBAR} ${PBAR} 1000 @@ -49,6 +49,7 @@ fix TPSTAT all npt temp ${TK} ${TK} 100 iso ${PBAR} ${PBAR} 1000 set type 1*2 charge 0.0 run 100000 + reset_timestep 0 variable lambda equal ramp(0.0,1.0) @@ -61,7 +62,7 @@ fix ADAPT all adapt/fep 100000 & atom charge 2 v_q2 & after yes -fix PRINT all print 100000 "adapt lambda = ${lambda} q1 = ${q1} q2 = ${q2}" +thermo_style custom step etotal ke pe evdwl ecoul elong temp press density v_lambda v_q1 v_q2 variable dlambda equal 0.002 variable dq1 equal -0.24*v_dlambda @@ -70,17 +71,19 @@ variable dq2 equal 0.06*v_dlambda compute FEP all fep ${TK} & pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_dlambda & atom charge 1 v_dq1 & - atom charge 2 v_dq2 + atom charge 2 v_dq2 & + volume yes -fix FEP all ave/time 20 4000 100000 c_FEP[1] c_FEP[2] file fdti01.fep +fix FEP all ave/time 20 4000 100000 c_FEP[*] file fdti01.fep -dump TRAJ all custom 20000 dump.lammpstrj id mol type element x y z ix iy iz +dump TRAJ all custom 20000 dump.lammpstrj id mol type element xu yu zu dump_modify TRAJ element C H O H run 2000000 unfix ADAPT +# perturb at lambda = 1 to 1.002 pair_coeff 1 3 lj/cut/tip4p/long/soft 0.1036 3.3279 1.0 # C4H Ow pair_coeff 1 4 lj/cut/tip4p/long/soft 0.0000 1.0000 1.0 # C4H Hw pair_coeff 2 3 lj/cut/tip4p/long/soft 0.0699 2.8126 1.0 # H Ow diff --git a/examples/USER/fep/CH4hyd/fdti01/log.lammps b/examples/USER/fep/CH4hyd/fdti01/log.lammps index 5b6268c305..cefd07dc61 100644 --- a/examples/USER/fep/CH4hyd/fdti01/log.lammps +++ b/examples/USER/fep/CH4hyd/fdti01/log.lammps @@ -1,4 +1,4 @@ -LAMMPS (24 Dec 2020) +LAMMPS (29 Oct 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/lammps/src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # created by fftool @@ -17,7 +17,7 @@ special_bonds lj/coul 0.0 0.0 0.5 read_data data.lmp Reading data file ... orthogonal box = (-13.443762 -13.443762 -13.443762) to (13.443762 13.443762 13.443762) - 2 by 2 by 2 MPI processor grid + 2 by 2 by 3 MPI processor grid reading atoms ... 1085 atoms scanning bonds ... @@ -35,8 +35,8 @@ Finding 1-2 1-3 1-4 neighbors ... 3 = max # of 1-3 neighbors 3 = max # of 1-4 neighbors 4 = max # of special neighbors - special bonds CPU = 0.000 seconds - read_data CPU = 0.009 seconds + special bonds CPU = 0.001 seconds + read_data CPU = 0.013 seconds pair_style hybrid lj/cut/coul/long 10.0 10.0 lj/cut/tip4p/long/soft 3 4 2 2 0.125 1 0.5 10.0 10.0 10.0 pair_modify tail no @@ -62,7 +62,7 @@ fix SHAKE all shake 0.0001 20 0 b 2 a 2 0 = # of size 3 clusters 0 = # of size 4 clusters 360 = # of frozen angles - find clusters CPU = 0.000 seconds + find clusters CPU = 0.001 seconds neighbor 2.0 bin @@ -71,7 +71,7 @@ timestep 1.0 velocity all create ${TK} 12345 velocity all create 300 12345 -thermo_style multi +thermo_style custom step etotal ke pe evdwl ecoul elong temp press density thermo 5000 fix TPSTAT all npt temp ${TK} ${TK} 100 iso ${PBAR} ${PBAR} 1000 @@ -94,7 +94,7 @@ PPPM initialization ... estimated absolute RMS force accuracy = 0.025869595 estimated relative force accuracy = 7.7905518e-05 using double precision FFTW3 - 3d grid and FFT values/proc = 2744 512 + 3d grid and FFT values/proc = 2352 450 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 @@ -117,162 +117,59 @@ Neighbor list info ... pair build: half/bin/newton stencil: half/bin/3d/newton bin: standard -Per MPI rank memory allocation (min/avg/max) = 10.96 | 10.97 | 10.97 Mbytes ----------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- -TotEng = 548.4916 KinEng = 647.4319 Temp = 300.0000 -PotEng = -98.9403 E_bond = 0.0000 E_angle = 0.1685 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -203.1677 -E_coul = 29916.9431 E_long = -29812.8842 Press = 792.6065 -Volume = 19438.0383 ----------------- Step 5000 ----- CPU = 31.9707 (sec) ---------------- -TotEng = -3314.0645 KinEng = 611.3437 Temp = 283.2778 -PotEng = -3925.4082 E_bond = 0.2221 E_angle = 0.2438 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.9792 -E_coul = 25387.0312 E_long = -30013.8845 Press = -671.4789 -Volume = 10856.4008 ----------------- Step 10000 ----- CPU = 77.9371 (sec) ---------------- -TotEng = -3299.2395 KinEng = 633.8438 Temp = 293.7037 -PotEng = -3933.0832 E_bond = 0.2253 E_angle = 0.2946 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 680.8831 -E_coul = 25396.8336 E_long = -30011.3198 Press = -605.7667 -Volume = 10812.3496 ----------------- Step 15000 ----- CPU = 125.6823 (sec) ---------------- -TotEng = -3321.8779 KinEng = 668.6068 Temp = 309.8118 -PotEng = -3990.4847 E_bond = 0.1794 E_angle = 0.2650 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.3592 -E_coul = 25312.2988 E_long = -30012.5870 Press = -845.8402 -Volume = 10963.3229 ----------------- Step 20000 ----- CPU = 172.6840 (sec) ---------------- -TotEng = -3276.0162 KinEng = 649.0767 Temp = 300.7621 -PotEng = -3925.0930 E_bond = 0.0809 E_angle = 0.3192 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.0542 -E_coul = 25313.5195 E_long = -30010.0668 Press = 741.1012 -Volume = 11024.3127 ----------------- Step 25000 ----- CPU = 220.6051 (sec) ---------------- -TotEng = -3364.4797 KinEng = 630.8591 Temp = 292.3207 -PotEng = -3995.3389 E_bond = 0.0179 E_angle = 0.2554 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 822.9592 -E_coul = 25190.1746 E_long = -30008.7460 Press = 996.8808 -Volume = 10905.1553 ----------------- Step 30000 ----- CPU = 272.1181 (sec) ---------------- -TotEng = -3282.6564 KinEng = 640.1877 Temp = 296.6432 -PotEng = -3922.8441 E_bond = 0.1565 E_angle = 0.4107 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.6937 -E_coul = 25383.1795 E_long = -30012.2845 Press = -719.8292 -Volume = 10935.6966 ----------------- Step 35000 ----- CPU = 321.2685 (sec) ---------------- -TotEng = -3265.0452 KinEng = 675.0206 Temp = 312.7837 -PotEng = -3940.0658 E_bond = 0.2165 E_angle = 0.4339 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.5706 -E_coul = 25292.2514 E_long = -30012.5381 Press = 1110.3810 -Volume = 10819.5744 ----------------- Step 40000 ----- CPU = 373.1281 (sec) ---------------- -TotEng = -3335.4605 KinEng = 638.3628 Temp = 295.7977 -PotEng = -3973.8234 E_bond = 0.1046 E_angle = 0.2836 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.4357 -E_coul = 25297.4164 E_long = -30009.0637 Press = -347.1075 -Volume = 10945.3628 ----------------- Step 45000 ----- CPU = 425.5668 (sec) ---------------- -TotEng = -3323.2034 KinEng = 652.9694 Temp = 302.5659 -PotEng = -3976.1727 E_bond = 0.0186 E_angle = 0.2332 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.8067 -E_coul = 25264.9041 E_long = -30014.1353 Press = -104.0647 -Volume = 11316.2451 ----------------- Step 50000 ----- CPU = 475.7087 (sec) ---------------- -TotEng = -3252.1742 KinEng = 676.2375 Temp = 313.3476 -PotEng = -3928.4116 E_bond = 0.1586 E_angle = 0.2369 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.7954 -E_coul = 25377.5133 E_long = -30011.1158 Press = -161.0926 -Volume = 10651.9930 ----------------- Step 55000 ----- CPU = 526.3726 (sec) ---------------- -TotEng = -3281.0353 KinEng = 645.9966 Temp = 299.3349 -PotEng = -3927.0318 E_bond = 0.2251 E_angle = 0.2614 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.4594 -E_coul = 25372.3610 E_long = -30012.3387 Press = -307.8491 -Volume = 10925.1973 ----------------- Step 60000 ----- CPU = 573.9639 (sec) ---------------- -TotEng = -3316.8027 KinEng = 650.4980 Temp = 301.4207 -PotEng = -3967.3008 E_bond = 0.2844 E_angle = 0.2273 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.9941 -E_coul = 25303.4579 E_long = -30010.2645 Press = 102.4601 -Volume = 10708.8364 ----------------- Step 65000 ----- CPU = 625.1029 (sec) ---------------- -TotEng = -3312.9958 KinEng = 638.6340 Temp = 295.9233 -PotEng = -3951.6299 E_bond = 0.0895 E_angle = 0.2863 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.6385 -E_coul = 25334.4552 E_long = -30013.0994 Press = -175.0932 -Volume = 10883.3609 ----------------- Step 70000 ----- CPU = 675.9902 (sec) ---------------- -TotEng = -3286.1177 KinEng = 646.9532 Temp = 299.7782 -PotEng = -3933.0709 E_bond = 0.0072 E_angle = 0.3253 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.9268 -E_coul = 25325.0302 E_long = -30010.3603 Press = 376.7726 -Volume = 10924.2616 ----------------- Step 75000 ----- CPU = 727.6891 (sec) ---------------- -TotEng = -3238.4684 KinEng = 642.3667 Temp = 297.6529 -PotEng = -3880.8351 E_bond = 0.1428 E_angle = 0.3901 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.0541 -E_coul = 25405.6794 E_long = -30012.1015 Press = 85.1801 -Volume = 11103.8819 ----------------- Step 80000 ----- CPU = 780.4281 (sec) ---------------- -TotEng = -3243.9402 KinEng = 652.3081 Temp = 302.2595 -PotEng = -3896.2484 E_bond = 0.3546 E_angle = 0.2317 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.4977 -E_coul = 25406.3966 E_long = -30012.7289 Press = 35.5079 -Volume = 10752.5196 ----------------- Step 85000 ----- CPU = 826.5621 (sec) ---------------- -TotEng = -3289.4127 KinEng = 643.8689 Temp = 298.3490 -PotEng = -3933.2816 E_bond = 0.1367 E_angle = 0.2293 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.2838 -E_coul = 25388.6242 E_long = -30011.5557 Press = -1058.4184 -Volume = 10960.7127 ----------------- Step 90000 ----- CPU = 875.3382 (sec) ---------------- -TotEng = -3324.1812 KinEng = 622.0895 Temp = 288.2571 -PotEng = -3946.2707 E_bond = 0.0697 E_angle = 0.2856 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 692.3187 -E_coul = 25373.5653 E_long = -30012.5100 Press = -1015.6234 -Volume = 10822.5973 ----------------- Step 95000 ----- CPU = 926.6108 (sec) ---------------- -TotEng = -3307.3724 KinEng = 626.3355 Temp = 290.2245 -PotEng = -3933.7078 E_bond = 0.0596 E_angle = 0.2514 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.8144 -E_coul = 25323.9751 E_long = -30009.8084 Press = 541.7550 -Volume = 10738.5804 ----------------- Step 100000 ----- CPU = 975.8112 (sec) ---------------- -TotEng = -3269.1133 KinEng = 629.5241 Temp = 291.7021 -PotEng = -3898.6374 E_bond = 0.1581 E_angle = 0.2539 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.5508 -E_coul = 25399.8193 E_long = -30011.4195 Press = -34.0814 -Volume = 10749.1883 -Loop time of 975.811 on 8 procs for 100000 steps with 1085 atoms +Per MPI rank memory allocation (min/avg/max) = 10.87 | 10.88 | 10.90 Mbytes +Step TotEng KinEng PotEng E_vdwl E_coul E_long Temp Press Density + 0 548.49163 647.43194 -98.940309 -203.16773 29916.943 -29812.884 300 792.60653 0.55642578 + 5000 -3289.6503 661.8139 -3951.4642 745.98638 25311.37 -30009.296 306.66415 59.150479 0.99224242 + 10000 -3264.0347 685.09114 -3949.1258 773.73595 25289.123 -30012.539 317.45011 777.39342 0.98636787 + 15000 -3251.5551 648.11398 -3899.6691 671.398 25441.786 -30013.334 300.31603 -413.14206 1.016661 + 20000 -3252.4 689.36359 -3941.7636 737.7343 25333.597 -30013.526 319.42983 -21.174789 0.97535351 + 25000 -3338.3947 615.37903 -3953.7737 787.76879 25271.858 -30013.71 285.14767 1017.286 0.99756551 + 30000 -3284.3985 677.49887 -3961.8974 762.04248 25284.899 -30009.413 313.93209 244.39314 0.97967112 + 35000 -3261.5411 666.45457 -3927.9957 733.96743 25351.027 -30013.599 308.8145 -110.12637 0.96937976 + 40000 -3234.8532 623.53317 -3858.3863 713.89789 25437.451 -30010.345 288.92605 8.4228945 0.97303537 + 45000 -3355.6584 635.78023 -3991.4386 847.07484 25173.275 -30012.205 294.60096 1998.0377 1.0016853 + 50000 -3289.0168 631.74466 -3920.7614 746.01676 25347.251 -30014.586 292.731 72.499979 0.98411892 + 55000 -3317.0357 623.56712 -3940.6028 761.336 25307.662 -30010.219 288.94178 631.58596 0.99041384 + 60000 -3235.6514 670.35907 -3906.0105 763.2789 25342.581 -30012.557 310.62372 485.74187 0.96692138 + 65000 -3289.6272 631.91655 -3921.5438 726.6807 25361.327 -30009.98 292.81065 -39.822331 0.98670912 + 70000 -3356.7387 634.65207 -3991.3908 759.18886 25260.804 -30011.846 294.0782 -279.67723 0.96104105 + 75000 -3339.1035 646.63311 -3985.7366 740.57966 25283.92 -30010.741 299.62985 -663.63274 0.97015795 + 80000 -3315.2349 629.58698 -3944.8219 703.81392 25361.66 -30010.869 291.7312 -274.07447 1.0083118 + 85000 -3287.7679 646.81739 -3934.5853 715.97889 25360.677 -30011.833 299.71524 -446.21411 0.99175345 + 90000 -3328.6167 643.38471 -3972.0014 799.56485 25239.915 -30011.926 298.12464 1554.6031 1.0204346 + 95000 -3309.6011 644.25764 -3953.8587 772.13317 25285.772 -30012.282 298.52913 714.97326 0.99859772 + 100000 -3234.6909 663.02311 -3897.714 742.089 25372.74 -30012.966 307.22446 626.49142 0.98804377 +Loop time of 690.837 on 12 procs for 100000 steps with 1085 atoms -Performance: 8.854 ns/day, 2.711 hours/ns, 102.479 timesteps/s -98.0% CPU use with 8 MPI tasks x 1 OpenMP threads +Performance: 12.507 ns/day, 1.919 hours/ns, 144.752 timesteps/s +96.8% CPU use with 12 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 642.68 | 693.78 | 734.01 | 118.1 | 71.10 -Bond | 0.087934 | 0.11885 | 0.15808 | 8.2 | 0.01 -Kspace | 151.54 | 191.54 | 242.54 | 224.2 | 19.63 -Neigh | 16.181 | 16.19 | 16.199 | 0.1 | 1.66 -Comm | 25.886 | 26.974 | 30.838 | 29.0 | 2.76 -Output | 0.0011971 | 0.0012718 | 0.0017591 | 0.5 | 0.00 -Modify | 31.429 | 41.685 | 44.52 | 62.2 | 4.27 -Other | | 5.529 | | | 0.57 +Pair | 428.72 | 462.98 | 490.39 | 77.4 | 67.02 +Bond | 0.082724 | 0.1141 | 0.1569 | 6.2 | 0.02 +Kspace | 113.99 | 141.18 | 174.95 | 138.6 | 20.44 +Neigh | 10.442 | 10.477 | 10.513 | 0.6 | 1.52 +Comm | 28.443 | 31.702 | 33.282 | 30.0 | 4.59 +Output | 0.0012247 | 0.0012662 | 0.0016445 | 0.3 | 0.00 +Modify | 31.689 | 35.472 | 43.676 | 76.6 | 5.13 +Other | | 8.913 | | | 1.29 -Nlocal: 135.625 ave 145 max 130 min -Histogram: 1 2 1 0 1 2 0 0 0 1 -Nghost: 4405.50 ave 4448 max 4364 min -Histogram: 2 0 0 0 1 3 0 0 1 1 -Neighs: 1.25000 ave 10 max 0 min -Histogram: 7 0 0 0 0 0 0 0 0 1 +Nlocal: 90.4167 ave 99 max 79 min +Histogram: 1 1 0 0 2 2 1 1 3 1 +Nghost: 3895.83 ave 3960 max 3844 min +Histogram: 2 3 0 1 0 1 1 2 1 1 +Neighs: 0.833333 ave 6 max 0 min +Histogram: 10 0 0 0 0 0 1 0 0 1 Total # of neighbors = 10 Ave neighs/atom = 0.0092165899 Ave special neighs/atom = 2.0092166 -Neighbor list builds = 4085 +Neighbor list builds = 4076 Dangerous builds = 1 + reset_timestep 0 variable lambda equal ramp(0.0,1.0) @@ -281,31 +178,31 @@ variable q2 equal 0.06*v_lambda fix ADAPT all adapt/fep 100000 pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_lambda atom charge 1 v_q1 atom charge 2 v_q2 after yes -fix PRINT all print 100000 "adapt lambda = ${lambda} q1 = ${q1} q2 = ${q2}" +thermo_style custom step etotal ke pe evdwl ecoul elong temp press density v_lambda v_q1 v_q2 variable dlambda equal 0.002 variable dq1 equal -0.24*v_dlambda variable dq2 equal 0.06*v_dlambda -compute FEP all fep ${TK} pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_dlambda atom charge 1 v_dq1 atom charge 2 v_dq2 -compute FEP all fep 300 pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_dlambda atom charge 1 v_dq1 atom charge 2 v_dq2 +compute FEP all fep ${TK} pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_dlambda atom charge 1 v_dq1 atom charge 2 v_dq2 volume yes +compute FEP all fep 300 pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_dlambda atom charge 1 v_dq1 atom charge 2 v_dq2 volume yes -fix FEP all ave/time 20 4000 100000 c_FEP[1] c_FEP[2] file fdti01.fep +fix FEP all ave/time 20 4000 100000 c_FEP[*] file fdti01.fep -dump TRAJ all custom 20000 dump.lammpstrj id mol type element x y z ix iy iz +dump TRAJ all custom 20000 dump.lammpstrj id mol type element xu yu zu dump_modify TRAJ element C H O H run 2000000 PPPM initialization ... extracting TIP4P info from pair style using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339) - G vector (1/distance) = 0.28622019 + G vector (1/distance) = 0.28574247 grid = 15 15 15 stencil order = 5 - estimated absolute RMS force accuracy = 0.014270494 - estimated relative force accuracy = 4.2975168e-05 + estimated absolute RMS force accuracy = 0.014533761 + estimated relative force accuracy = 4.3767988e-05 using double precision FFTW3 - 3d grid and FFT values/proc = 2744 512 + 3d grid and FFT values/proc = 2352 450 FEP settings ... temperature = 300.000000 tail no @@ -334,2466 +231,442 @@ Neighbor list info ... pair build: half/bin/newton stencil: half/bin/3d/newton bin: standard -adapt lambda = 0 q1 = -0 q2 = 0 -Per MPI rank memory allocation (min/avg/max) = 12.26 | 12.27 | 12.28 Mbytes ----------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- -TotEng = -3269.1088 KinEng = 629.5241 Temp = 291.7021 -PotEng = -3898.6330 E_bond = 0.1581 E_angle = 0.2539 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.5508 -E_coul = 27175.4584 E_long = -31787.0541 Press = 153.5492 -Volume = 10749.1883 ----------------- Step 5000 ----- CPU = 45.7726 (sec) ---------------- -TotEng = -3311.1931 KinEng = 644.8315 Temp = 298.7950 -PotEng = -3956.0246 E_bond = 0.2764 E_angle = 0.3242 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.4661 -E_coul = 27072.4198 E_long = -31789.5112 Press = 804.0134 -Volume = 10670.8543 ----------------- Step 10000 ----- CPU = 89.9062 (sec) ---------------- -TotEng = -3290.7907 KinEng = 668.9444 Temp = 309.9682 -PotEng = -3959.7350 E_bond = 0.1450 E_angle = 0.2545 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.3002 -E_coul = 27088.1129 E_long = -31784.5476 Press = -361.7264 -Volume = 11020.1628 ----------------- Step 15000 ----- CPU = 134.9978 (sec) ---------------- -TotEng = -3323.4152 KinEng = 639.5807 Temp = 296.3620 -PotEng = -3962.9959 E_bond = 0.1591 E_angle = 0.3144 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.6105 -E_coul = 27079.8390 E_long = -31786.9188 Press = -438.7793 -Volume = 11074.3496 ----------------- Step 20000 ----- CPU = 187.4221 (sec) ---------------- -TotEng = -3256.6696 KinEng = 637.6601 Temp = 295.4720 -PotEng = -3894.3297 E_bond = 0.1232 E_angle = 0.2282 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.3132 -E_coul = 27136.7256 E_long = -31786.7198 Press = 1022.5890 -Volume = 10823.1462 ----------------- Step 25000 ----- CPU = 245.0987 (sec) ---------------- -TotEng = -3238.1622 KinEng = 672.5131 Temp = 311.6218 -PotEng = -3910.6753 E_bond = 0.1998 E_angle = 0.3311 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.6647 -E_coul = 27175.2224 E_long = -31789.0932 Press = -543.2640 -Volume = 11104.6881 ----------------- Step 30000 ----- CPU = 299.8409 (sec) ---------------- -TotEng = -3285.7696 KinEng = 659.1446 Temp = 305.4273 -PotEng = -3944.9142 E_bond = 0.2193 E_angle = 0.2361 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.8814 -E_coul = 27115.4514 E_long = -31787.7025 Press = -674.5964 -Volume = 10991.3060 ----------------- Step 35000 ----- CPU = 353.3373 (sec) ---------------- -TotEng = -3281.1523 KinEng = 655.3221 Temp = 303.6560 -PotEng = -3936.4744 E_bond = 0.1252 E_angle = 0.2405 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.9816 -E_coul = 27097.9082 E_long = -31785.7299 Press = 444.4941 -Volume = 10833.9320 ----------------- Step 40000 ----- CPU = 404.4781 (sec) ---------------- -TotEng = -3284.6512 KinEng = 636.9466 Temp = 295.1414 -PotEng = -3921.5978 E_bond = 0.2158 E_angle = 0.2468 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.6571 -E_coul = 27130.7060 E_long = -31783.4234 Press = -323.7591 -Volume = 11025.2864 ----------------- Step 45000 ----- CPU = 454.1619 (sec) ---------------- -TotEng = -3301.1173 KinEng = 663.5572 Temp = 307.4720 -PotEng = -3964.6745 E_bond = 0.1435 E_angle = 0.2426 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.7842 -E_coul = 27062.2682 E_long = -31788.1130 Press = -34.8195 -Volume = 11103.4280 ----------------- Step 50000 ----- CPU = 509.3009 (sec) ---------------- -TotEng = -3286.6214 KinEng = 660.4881 Temp = 306.0498 -PotEng = -3947.1095 E_bond = 0.2733 E_angle = 0.2382 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.5914 -E_coul = 27043.2775 E_long = -31786.4898 Press = 1061.0674 -Volume = 10905.9819 ----------------- Step 55000 ----- CPU = 564.5817 (sec) ---------------- -TotEng = -3287.8107 KinEng = 626.3881 Temp = 290.2489 -PotEng = -3914.1988 E_bond = 0.1321 E_angle = 0.2161 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.2395 -E_coul = 27095.9087 E_long = -31782.6951 Press = 1114.7451 -Volume = 10747.7816 ----------------- Step 60000 ----- CPU = 612.4682 (sec) ---------------- -TotEng = -3268.9305 KinEng = 663.5219 Temp = 307.4556 -PotEng = -3932.4524 E_bond = 0.0387 E_angle = 0.2243 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.8278 -E_coul = 27088.2340 E_long = -31787.7772 Press = 736.5773 -Volume = 10960.7407 ----------------- Step 65000 ----- CPU = 660.2323 (sec) ---------------- -TotEng = -3239.3920 KinEng = 628.3413 Temp = 291.1540 -PotEng = -3867.7333 E_bond = 0.2140 E_angle = 0.3218 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.4882 -E_coul = 27159.5616 E_long = -31786.3189 Press = 858.9561 -Volume = 10995.1831 ----------------- Step 70000 ----- CPU = 709.1637 (sec) ---------------- -TotEng = -3245.0908 KinEng = 659.3803 Temp = 305.5365 -PotEng = -3904.4710 E_bond = 0.2191 E_angle = 0.2168 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.4613 -E_coul = 27155.2325 E_long = -31787.6007 Press = -106.5261 -Volume = 11116.8994 ----------------- Step 75000 ----- CPU = 755.9455 (sec) ---------------- -TotEng = -3293.5141 KinEng = 648.2340 Temp = 300.3717 -PotEng = -3941.7481 E_bond = 0.3648 E_angle = 0.2095 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.7454 -E_coul = 27123.6265 E_long = -31784.6943 Press = -437.4736 -Volume = 10942.2560 ----------------- Step 80000 ----- CPU = 804.4914 (sec) ---------------- -TotEng = -3316.7214 KinEng = 631.9480 Temp = 292.8252 -PotEng = -3948.6694 E_bond = 0.0609 E_angle = 0.2456 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 674.2018 -E_coul = 27165.3947 E_long = -31788.5725 Press = -1740.3063 -Volume = 11133.4331 ----------------- Step 85000 ----- CPU = 860.0639 (sec) ---------------- -TotEng = -3316.5300 KinEng = 641.9316 Temp = 297.4513 -PotEng = -3958.4616 E_bond = 0.1684 E_angle = 0.1970 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.1048 -E_coul = 27092.9573 E_long = -31785.8892 Press = -445.3447 -Volume = 11025.6630 ----------------- Step 90000 ----- CPU = 916.6322 (sec) ---------------- -TotEng = -3288.5196 KinEng = 618.8581 Temp = 286.7598 -PotEng = -3907.3778 E_bond = 0.1085 E_angle = 0.2664 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.3980 -E_coul = 27149.2718 E_long = -31785.4225 Press = -76.9663 -Volume = 10942.7719 ----------------- Step 95000 ----- CPU = 973.6050 (sec) ---------------- -TotEng = -3257.4732 KinEng = 668.8912 Temp = 309.9435 -PotEng = -3926.3643 E_bond = 0.1600 E_angle = 0.2873 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.4822 -E_coul = 27163.1894 E_long = -31786.4833 Press = -915.2476 -Volume = 11058.2589 -adapt lambda = 0.05 q1 = -0.012 q2 = 0.003 ----------------- Step 100000 ----- CPU = 1028.3128 (sec) ---------------- -TotEng = -3332.0069 KinEng = 629.4685 Temp = 291.6763 -PotEng = -3961.4754 E_bond = 0.2137 E_angle = 0.2890 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.0400 -E_coul = 27143.4296 E_long = -31787.4477 Press = -1725.2981 -Volume = 11323.7193 ----------------- Step 105000 ----- CPU = 1079.6945 (sec) ---------------- -TotEng = -3197.1497 KinEng = 667.4324 Temp = 309.2676 -PotEng = -3864.5822 E_bond = 0.1213 E_angle = 0.2374 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.2652 -E_coul = 27225.9318 E_long = -31784.1378 Press = -219.6181 -Volume = 10925.8629 ----------------- Step 110000 ----- CPU = 1131.1030 (sec) ---------------- -TotEng = -3349.9293 KinEng = 643.8977 Temp = 298.3624 -PotEng = -3993.8271 E_bond = 0.1509 E_angle = 0.3383 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.3228 -E_coul = 27039.6075 E_long = -31788.2465 Press = 11.9189 -Volume = 10867.9023 ----------------- Step 115000 ----- CPU = 1182.6828 (sec) ---------------- -TotEng = -3317.5082 KinEng = 654.4623 Temp = 303.2577 -PotEng = -3971.9705 E_bond = 0.1603 E_angle = 0.2169 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.7166 -E_coul = 27026.9256 E_long = -31788.9898 Press = 368.1944 -Volume = 11196.1520 ----------------- Step 120000 ----- CPU = 1232.8382 (sec) ---------------- -TotEng = -3251.4023 KinEng = 664.3922 Temp = 307.8589 -PotEng = -3915.7945 E_bond = 0.1258 E_angle = 0.3686 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.8275 -E_coul = 27144.8854 E_long = -31786.0018 Press = -127.0011 -Volume = 11059.5827 ----------------- Step 125000 ----- CPU = 1287.8948 (sec) ---------------- -TotEng = -3318.0351 KinEng = 627.9325 Temp = 290.9646 -PotEng = -3945.9677 E_bond = 0.1347 E_angle = 0.3699 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.9501 -E_coul = 27152.9380 E_long = -31788.3604 Press = -1186.8081 -Volume = 11034.5262 ----------------- Step 130000 ----- CPU = 1342.8383 (sec) ---------------- -TotEng = -3250.2250 KinEng = 667.7822 Temp = 309.4297 -PotEng = -3918.0072 E_bond = 0.2314 E_angle = 0.2713 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.3692 -E_coul = 27143.3063 E_long = -31784.1855 Press = -300.8016 -Volume = 11178.0315 ----------------- Step 135000 ----- CPU = 1398.9047 (sec) ---------------- -TotEng = -3263.6712 KinEng = 647.7476 Temp = 300.1463 -PotEng = -3911.4188 E_bond = 0.1018 E_angle = 0.3065 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 685.7727 -E_coul = 27188.2701 E_long = -31785.8699 Press = -907.8001 -Volume = 11034.7107 ----------------- Step 140000 ----- CPU = 1454.4272 (sec) ---------------- -TotEng = -3302.9281 KinEng = 666.4688 Temp = 308.8211 -PotEng = -3969.3969 E_bond = 0.1445 E_angle = 0.4720 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.5814 -E_coul = 27074.8679 E_long = -31785.4627 Press = -484.5843 -Volume = 10968.1473 ----------------- Step 145000 ----- CPU = 1509.6822 (sec) ---------------- -TotEng = -3377.2108 KinEng = 612.1676 Temp = 283.6596 -PotEng = -3989.3784 E_bond = 0.1109 E_angle = 0.5086 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.8224 -E_coul = 27053.8046 E_long = -31787.6248 Press = -302.3320 -Volume = 10873.1152 ----------------- Step 150000 ----- CPU = 1561.4837 (sec) ---------------- -TotEng = -3336.4059 KinEng = 612.2799 Temp = 283.7116 -PotEng = -3948.6858 E_bond = 0.1487 E_angle = 0.3181 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.8782 -E_coul = 27110.8880 E_long = -31787.9189 Press = -343.8422 -Volume = 10905.2056 ----------------- Step 155000 ----- CPU = 1616.4909 (sec) ---------------- -TotEng = -3335.0450 KinEng = 659.6796 Temp = 305.6752 -PotEng = -3994.7246 E_bond = 0.1291 E_angle = 0.3016 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 809.5093 -E_coul = 26982.3446 E_long = -31787.0091 Press = 1316.6232 -Volume = 10724.6972 ----------------- Step 160000 ----- CPU = 1673.5537 (sec) ---------------- -TotEng = -3269.3194 KinEng = 631.3717 Temp = 292.5582 -PotEng = -3900.6911 E_bond = 0.0735 E_angle = 0.3417 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.6414 -E_coul = 27174.4332 E_long = -31787.1810 Press = -616.9903 -Volume = 11203.6664 ----------------- Step 165000 ----- CPU = 1729.3290 (sec) ---------------- -TotEng = -3324.9295 KinEng = 611.0613 Temp = 283.1469 -PotEng = -3935.9907 E_bond = 0.0719 E_angle = 0.4502 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.3153 -E_coul = 27105.3052 E_long = -31786.1334 Press = 144.7806 -Volume = 11078.4581 ----------------- Step 170000 ----- CPU = 1775.7810 (sec) ---------------- -TotEng = -3257.6192 KinEng = 638.5346 Temp = 295.8773 -PotEng = -3896.1538 E_bond = 0.1240 E_angle = 0.3424 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.2031 -E_coul = 27184.7002 E_long = -31787.5236 Press = -247.1184 -Volume = 10945.0476 ----------------- Step 175000 ----- CPU = 1825.3862 (sec) ---------------- -TotEng = -3284.3963 KinEng = 664.7227 Temp = 308.0120 -PotEng = -3949.1189 E_bond = 0.1145 E_angle = 0.4642 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.3383 -E_coul = 27096.3309 E_long = -31788.3670 Press = 315.6197 -Volume = 10868.1092 ----------------- Step 180000 ----- CPU = 1878.9262 (sec) ---------------- -TotEng = -3357.3858 KinEng = 618.5505 Temp = 286.6172 -PotEng = -3975.9363 E_bond = 0.0916 E_angle = 0.4066 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.4365 -E_coul = 27067.3271 E_long = -31787.1982 Press = -254.1731 -Volume = 10866.8427 ----------------- Step 185000 ----- CPU = 1934.5393 (sec) ---------------- -TotEng = -3311.1597 KinEng = 652.5528 Temp = 302.3729 -PotEng = -3963.7126 E_bond = 0.0329 E_angle = 0.5279 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.2154 -E_coul = 27125.5347 E_long = -31788.0234 Press = -782.5608 -Volume = 10804.8067 ----------------- Step 190000 ----- CPU = 1990.3626 (sec) ---------------- -TotEng = -3344.1286 KinEng = 619.4900 Temp = 287.0525 -PotEng = -3963.6186 E_bond = 0.1329 E_angle = 0.3022 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.4556 -E_coul = 27056.3374 E_long = -31787.8468 Press = 435.0919 -Volume = 10943.8237 ----------------- Step 195000 ----- CPU = 2044.9152 (sec) ---------------- -TotEng = -3227.0095 KinEng = 655.8459 Temp = 303.8988 -PotEng = -3882.8554 E_bond = 0.2526 E_angle = 0.2322 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 675.4469 -E_coul = 27227.4274 E_long = -31786.2145 Press = -771.3441 -Volume = 10998.1299 -adapt lambda = 0.1 q1 = -0.024 q2 = 0.006 ----------------- Step 200000 ----- CPU = 2100.6049 (sec) ---------------- -TotEng = -3293.9649 KinEng = 661.7767 Temp = 306.6469 -PotEng = -3955.7416 E_bond = 0.1846 E_angle = 0.3769 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 681.9871 -E_coul = 27148.1121 E_long = -31786.4024 Press = -987.9756 -Volume = 10898.2942 ----------------- Step 205000 ----- CPU = 2152.3835 (sec) ---------------- -TotEng = -3278.5795 KinEng = 658.8195 Temp = 305.2766 -PotEng = -3937.3990 E_bond = 0.0656 E_angle = 0.3437 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.8504 -E_coul = 27089.7601 E_long = -31787.4188 Press = 856.5469 -Volume = 10770.6767 ----------------- Step 210000 ----- CPU = 2204.4480 (sec) ---------------- -TotEng = -3287.7191 KinEng = 642.0682 Temp = 297.5146 -PotEng = -3929.7874 E_bond = 0.2284 E_angle = 0.3974 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.1790 -E_coul = 27085.4228 E_long = -31788.0150 Press = 672.0378 -Volume = 10973.4025 ----------------- Step 215000 ----- CPU = 2255.0855 (sec) ---------------- -TotEng = -3298.0412 KinEng = 671.6057 Temp = 311.2014 -PotEng = -3969.6469 E_bond = 0.1229 E_angle = 0.2084 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.3569 -E_coul = 27097.7752 E_long = -31790.1103 Press = -533.2269 -Volume = 10977.1567 ----------------- Step 220000 ----- CPU = 2306.0882 (sec) ---------------- -TotEng = -3285.1191 KinEng = 664.5622 Temp = 307.9376 -PotEng = -3949.6812 E_bond = 0.0943 E_angle = 0.3765 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.2111 -E_coul = 27065.1937 E_long = -31788.5568 Press = 409.3673 -Volume = 11077.8862 ----------------- Step 225000 ----- CPU = 2360.7351 (sec) ---------------- -TotEng = -3320.4321 KinEng = 654.9474 Temp = 303.4824 -PotEng = -3975.3795 E_bond = 0.2908 E_angle = 0.3985 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.1011 -E_coul = 27061.2125 E_long = -31786.3824 Press = -226.6177 -Volume = 10925.5319 ----------------- Step 230000 ----- CPU = 2415.2328 (sec) ---------------- -TotEng = -3293.5693 KinEng = 621.8614 Temp = 288.1514 -PotEng = -3915.4307 E_bond = 0.2306 E_angle = 0.4108 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.9077 -E_coul = 27136.9462 E_long = -31787.9260 Press = 239.6075 -Volume = 10942.2908 ----------------- Step 235000 ----- CPU = 2471.0247 (sec) ---------------- -TotEng = -3310.9096 KinEng = 653.8833 Temp = 302.9894 -PotEng = -3964.7929 E_bond = 0.0503 E_angle = 0.4233 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 692.2305 -E_coul = 27128.8616 E_long = -31786.3585 Press = -1189.1357 -Volume = 11049.1453 ----------------- Step 240000 ----- CPU = 2525.4573 (sec) ---------------- -TotEng = -3261.6880 KinEng = 623.7421 Temp = 289.0229 -PotEng = -3885.4301 E_bond = 0.2906 E_angle = 0.2601 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.7703 -E_coul = 27198.9125 E_long = -31789.6636 Press = -324.5413 -Volume = 10984.9337 ----------------- Step 245000 ----- CPU = 2580.4983 (sec) ---------------- -TotEng = -3313.1073 KinEng = 652.8379 Temp = 302.5049 -PotEng = -3965.9451 E_bond = 0.2225 E_angle = 0.2517 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.9677 -E_coul = 27068.4085 E_long = -31789.7956 Press = 40.0443 -Volume = 10943.6577 ----------------- Step 250000 ----- CPU = 2635.8948 (sec) ---------------- -TotEng = -3298.3930 KinEng = 641.8840 Temp = 297.4293 -PotEng = -3940.2770 E_bond = 0.2166 E_angle = 0.4466 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.4978 -E_coul = 27071.3394 E_long = -31787.7774 Press = 950.2180 -Volume = 10843.9917 ----------------- Step 255000 ----- CPU = 2691.8940 (sec) ---------------- -TotEng = -3228.4629 KinEng = 662.2552 Temp = 306.8686 -PotEng = -3890.7181 E_bond = 0.0536 E_angle = 0.3964 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.2179 -E_coul = 27204.1738 E_long = -31784.5599 Press = -155.4188 -Volume = 10767.7789 ----------------- Step 260000 ----- CPU = 2748.0259 (sec) ---------------- -TotEng = -3273.2818 KinEng = 678.2893 Temp = 314.2983 -PotEng = -3951.5711 E_bond = 0.1372 E_angle = 0.5335 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.0341 -E_coul = 27089.9291 E_long = -31786.2050 Press = -163.7115 -Volume = 11054.3120 ----------------- Step 265000 ----- CPU = 2803.6933 (sec) ---------------- -TotEng = -3368.5845 KinEng = 597.8951 Temp = 277.0462 -PotEng = -3966.4797 E_bond = 0.1723 E_angle = 0.2869 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 807.9709 -E_coul = 27012.3249 E_long = -31787.2346 Press = 806.9489 -Volume = 10939.2628 ----------------- Step 270000 ----- CPU = 2859.7736 (sec) ---------------- -TotEng = -3293.9172 KinEng = 672.0703 Temp = 311.4167 -PotEng = -3965.9875 E_bond = 0.1174 E_angle = 0.4745 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.1109 -E_coul = 27059.4374 E_long = -31787.1278 Press = -90.0438 -Volume = 11121.5998 ----------------- Step 275000 ----- CPU = 2916.3809 (sec) ---------------- -TotEng = -3244.9924 KinEng = 651.3885 Temp = 301.8333 -PotEng = -3896.3808 E_bond = 0.1627 E_angle = 0.4489 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.0749 -E_coul = 27147.0446 E_long = -31786.1119 Press = 166.7810 -Volume = 11100.0277 ----------------- Step 280000 ----- CPU = 2973.3612 (sec) ---------------- -TotEng = -3241.4097 KinEng = 671.4902 Temp = 311.1478 -PotEng = -3912.8999 E_bond = 0.1203 E_angle = 0.5654 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.9846 -E_coul = 27177.6589 E_long = -31786.2292 Press = -882.1630 -Volume = 11186.6783 ----------------- Step 285000 ----- CPU = 3029.6261 (sec) ---------------- -TotEng = -3314.5510 KinEng = 659.6064 Temp = 305.6413 -PotEng = -3974.1574 E_bond = 0.1511 E_angle = 0.3198 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.3815 -E_coul = 27090.7327 E_long = -31787.7426 Press = -402.7173 -Volume = 10909.9835 ----------------- Step 290000 ----- CPU = 3085.8990 (sec) ---------------- -TotEng = -3263.2929 KinEng = 650.9084 Temp = 301.6109 -PotEng = -3914.2013 E_bond = 0.0599 E_angle = 0.3040 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.7182 -E_coul = 27127.4976 E_long = -31787.7810 Press = 424.0390 -Volume = 10908.0951 ----------------- Step 295000 ----- CPU = 3142.2247 (sec) ---------------- -TotEng = -3321.0604 KinEng = 617.4654 Temp = 286.1144 -PotEng = -3938.5258 E_bond = 0.1016 E_angle = 0.5806 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.2761 -E_coul = 27159.3959 E_long = -31788.8800 Press = -1226.3434 -Volume = 11145.3386 -adapt lambda = 0.15 q1 = -0.036 q2 = 0.009 ----------------- Step 300000 ----- CPU = 3197.6634 (sec) ---------------- -TotEng = -3292.3608 KinEng = 663.7269 Temp = 307.5506 -PotEng = -3956.0876 E_bond = 0.2376 E_angle = 0.3234 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.8039 -E_coul = 27109.9418 E_long = -31790.3942 Press = -366.8584 -Volume = 10791.4594 ----------------- Step 305000 ----- CPU = 3250.1091 (sec) ---------------- -TotEng = -3248.7097 KinEng = 659.7807 Temp = 305.7220 -PotEng = -3908.4904 E_bond = 0.0947 E_angle = 0.3841 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.5610 -E_coul = 27104.0505 E_long = -31785.5807 Press = 1188.1181 -Volume = 10881.6314 ----------------- Step 310000 ----- CPU = 3302.4744 (sec) ---------------- -TotEng = -3370.0036 KinEng = 602.2536 Temp = 279.0658 -PotEng = -3972.2572 E_bond = 0.0360 E_angle = 0.2919 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.8022 -E_coul = 27058.5745 E_long = -31786.9619 Press = -487.2069 -Volume = 11170.0835 ----------------- Step 315000 ----- CPU = 3353.0541 (sec) ---------------- -TotEng = -3327.8381 KinEng = 615.9060 Temp = 285.3918 -PotEng = -3943.7441 E_bond = 0.1750 E_angle = 0.3290 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.3325 -E_coul = 27081.5647 E_long = -31788.1454 Press = 191.6572 -Volume = 10959.5001 ----------------- Step 320000 ----- CPU = 3403.8306 (sec) ---------------- -TotEng = -3302.3418 KinEng = 647.2356 Temp = 299.9090 -PotEng = -3949.5774 E_bond = 0.1223 E_angle = 0.2695 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.1176 -E_coul = 27067.2370 E_long = -31787.3238 Press = 808.3187 -Volume = 10821.3353 ----------------- Step 325000 ----- CPU = 3458.7656 (sec) ---------------- -TotEng = -3357.9859 KinEng = 638.2209 Temp = 295.7319 -PotEng = -3996.2068 E_bond = 0.2723 E_angle = 0.4196 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.8923 -E_coul = 27049.1898 E_long = -31786.9808 Press = -361.3357 -Volume = 10859.6913 ----------------- Step 330000 ----- CPU = 3514.2689 (sec) ---------------- -TotEng = -3366.4176 KinEng = 617.4178 Temp = 286.0924 -PotEng = -3983.8355 E_bond = 0.0587 E_angle = 0.4963 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.1391 -E_coul = 27027.1426 E_long = -31790.6722 Press = 1017.6342 -Volume = 10574.6723 ----------------- Step 335000 ----- CPU = 3568.4106 (sec) ---------------- -TotEng = -3250.0160 KinEng = 653.9707 Temp = 303.0299 -PotEng = -3903.9868 E_bond = 0.2190 E_angle = 0.2883 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.5084 -E_coul = 27110.7309 E_long = -31785.7333 Press = 1069.6626 -Volume = 10912.6989 ----------------- Step 340000 ----- CPU = 3623.1294 (sec) ---------------- -TotEng = -3258.0760 KinEng = 634.4024 Temp = 293.9625 -PotEng = -3892.4784 E_bond = 0.0569 E_angle = 0.7007 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.5949 -E_coul = 27100.9306 E_long = -31786.7615 Press = 942.3654 -Volume = 11235.8548 ----------------- Step 345000 ----- CPU = 3678.0154 (sec) ---------------- -TotEng = -3263.9771 KinEng = 653.1003 Temp = 302.6265 -PotEng = -3917.0774 E_bond = 0.0603 E_angle = 0.2864 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.0649 -E_coul = 27135.2147 E_long = -31788.7037 Press = 249.1921 -Volume = 10857.0182 ----------------- Step 350000 ----- CPU = 3733.5626 (sec) ---------------- -TotEng = -3323.1956 KinEng = 662.7569 Temp = 307.1011 -PotEng = -3985.9525 E_bond = 0.1397 E_angle = 0.3403 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.4996 -E_coul = 27047.2927 E_long = -31789.2248 Press = -8.6939 -Volume = 11043.0829 ----------------- Step 355000 ----- CPU = 3791.4022 (sec) ---------------- -TotEng = -3276.0473 KinEng = 659.8020 Temp = 305.7319 -PotEng = -3935.8493 E_bond = 0.1867 E_angle = 0.3942 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.1620 -E_coul = 27101.1308 E_long = -31786.7229 Press = 479.9948 -Volume = 10860.6611 ----------------- Step 360000 ----- CPU = 3846.3538 (sec) ---------------- -TotEng = -3290.7023 KinEng = 663.3814 Temp = 307.3905 -PotEng = -3954.0837 E_bond = 0.0763 E_angle = 0.3135 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 816.6279 -E_coul = 27016.4943 E_long = -31787.5957 Press = 1399.5060 -Volume = 10985.7386 ----------------- Step 365000 ----- CPU = 3900.6160 (sec) ---------------- -TotEng = -3241.4656 KinEng = 686.5173 Temp = 318.1109 -PotEng = -3927.9829 E_bond = 0.1802 E_angle = 0.3219 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.8176 -E_coul = 27153.0295 E_long = -31788.3322 Press = -644.2319 -Volume = 11097.5925 ----------------- Step 370000 ----- CPU = 3955.4889 (sec) ---------------- -TotEng = -3254.2912 KinEng = 630.5727 Temp = 292.1879 -PotEng = -3884.8638 E_bond = 0.0466 E_angle = 0.6075 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.7478 -E_coul = 27195.6811 E_long = -31787.9469 Press = -289.4529 -Volume = 11149.5090 ----------------- Step 375000 ----- CPU = 4012.7704 (sec) ---------------- -TotEng = -3296.8246 KinEng = 659.7649 Temp = 305.7147 -PotEng = -3956.5894 E_bond = 0.1175 E_angle = 0.6184 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.2071 -E_coul = 27132.6634 E_long = -31789.1958 Press = -794.8669 -Volume = 11064.1021 ----------------- Step 380000 ----- CPU = 4067.9011 (sec) ---------------- -TotEng = -3255.0555 KinEng = 677.7971 Temp = 314.0703 -PotEng = -3932.8527 E_bond = 0.0899 E_angle = 0.6129 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 692.7793 -E_coul = 27160.2968 E_long = -31786.6317 Press = -990.0404 -Volume = 11232.6263 ----------------- Step 385000 ----- CPU = 4123.2008 (sec) ---------------- -TotEng = -3221.8689 KinEng = 659.7206 Temp = 305.6942 -PotEng = -3881.5895 E_bond = 0.2317 E_angle = 0.5782 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.1283 -E_coul = 27174.0917 E_long = -31787.6195 Press = 325.1675 -Volume = 10997.1503 ----------------- Step 390000 ----- CPU = 4178.3461 (sec) ---------------- -TotEng = -3298.5237 KinEng = 644.4345 Temp = 298.6111 -PotEng = -3942.9582 E_bond = 0.1280 E_angle = 0.6100 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.7041 -E_coul = 27068.3467 E_long = -31787.7470 Press = 977.0982 -Volume = 10832.5666 ----------------- Step 395000 ----- CPU = 4232.8352 (sec) ---------------- -TotEng = -3340.2831 KinEng = 597.4066 Temp = 276.8198 -PotEng = -3937.6897 E_bond = 0.0515 E_angle = 0.6825 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.0541 -E_coul = 27072.2096 E_long = -31784.6873 Press = 624.5334 -Volume = 10981.3987 -adapt lambda = 0.2 q1 = -0.048 q2 = 0.012 ----------------- Step 400000 ----- CPU = 4288.9711 (sec) ---------------- -TotEng = -3296.9830 KinEng = 665.3424 Temp = 308.2991 -PotEng = -3962.3253 E_bond = 0.2341 E_angle = 0.4343 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.2040 -E_coul = 27122.0009 E_long = -31790.1986 Press = -665.9940 -Volume = 10940.1162 ----------------- Step 405000 ----- CPU = 4340.3843 (sec) ---------------- -TotEng = -3253.4218 KinEng = 661.8410 Temp = 306.6767 -PotEng = -3915.2628 E_bond = 0.0695 E_angle = 0.4386 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.1180 -E_coul = 27131.8839 E_long = -31789.7727 Press = 292.5868 -Volume = 10961.3148 ----------------- Step 410000 ----- CPU = 4392.2183 (sec) ---------------- -TotEng = -3298.0908 KinEng = 660.7111 Temp = 306.1531 -PotEng = -3958.8019 E_bond = 0.2378 E_angle = 0.4911 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.5852 -E_coul = 27119.0882 E_long = -31787.2041 Press = -565.9698 -Volume = 10773.6700 ----------------- Step 415000 ----- CPU = 4441.4632 (sec) ---------------- -TotEng = -3282.4061 KinEng = 665.8579 Temp = 308.5380 -PotEng = -3948.2641 E_bond = 0.0114 E_angle = 0.4592 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.2853 -E_coul = 27072.4717 E_long = -31786.4917 Press = -153.2014 -Volume = 11370.5265 ----------------- Step 420000 ----- CPU = 4492.7730 (sec) ---------------- -TotEng = -3314.9210 KinEng = 677.4947 Temp = 313.9302 -PotEng = -3992.4157 E_bond = 0.2474 E_angle = 0.2272 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.7738 -E_coul = 27067.5115 E_long = -31790.1756 Press = -20.6441 -Volume = 10683.4107 ----------------- Step 425000 ----- CPU = 4550.4999 (sec) ---------------- -TotEng = -3278.6716 KinEng = 660.0801 Temp = 305.8608 -PotEng = -3938.7518 E_bond = 0.0456 E_angle = 0.3832 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.5633 -E_coul = 27098.5936 E_long = -31786.3374 Press = 253.1489 -Volume = 10989.8579 ----------------- Step 430000 ----- CPU = 4606.2430 (sec) ---------------- -TotEng = -3305.9437 KinEng = 640.9832 Temp = 297.0118 -PotEng = -3946.9269 E_bond = 0.0968 E_angle = 0.5961 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.4373 -E_coul = 27101.9471 E_long = -31788.0041 Press = 433.1454 -Volume = 10660.7686 ----------------- Step 435000 ----- CPU = 4661.7336 (sec) ---------------- -TotEng = -3296.0345 KinEng = 682.1294 Temp = 316.0777 -PotEng = -3978.1639 E_bond = 0.3959 E_angle = 0.3180 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.2633 -E_coul = 27045.1001 E_long = -31789.2411 Press = 146.9556 -Volume = 10932.6231 ----------------- Step 440000 ----- CPU = 4718.3008 (sec) ---------------- -TotEng = -3315.2119 KinEng = 652.2729 Temp = 302.2431 -PotEng = -3967.4848 E_bond = 0.3564 E_angle = 0.4763 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.9869 -E_coul = 27054.9008 E_long = -31788.2052 Press = 475.8307 -Volume = 10907.7228 ----------------- Step 445000 ----- CPU = 4775.2840 (sec) ---------------- -TotEng = -3323.1163 KinEng = 655.9606 Temp = 303.9519 -PotEng = -3979.0769 E_bond = 0.1928 E_angle = 0.2673 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.1177 -E_coul = 27035.8472 E_long = -31786.5019 Press = 199.2080 -Volume = 10972.8342 ----------------- Step 450000 ----- CPU = 4829.6937 (sec) ---------------- -TotEng = -3368.5341 KinEng = 601.2874 Temp = 278.6180 -PotEng = -3969.8215 E_bond = 0.3054 E_angle = 0.4968 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.7067 -E_coul = 27094.8589 E_long = -31789.1894 Press = -476.6624 -Volume = 10952.8004 ----------------- Step 455000 ----- CPU = 4885.2442 (sec) ---------------- -TotEng = -3291.5793 KinEng = 645.6214 Temp = 299.1611 -PotEng = -3937.2007 E_bond = 0.0925 E_angle = 0.8376 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 667.3617 -E_coul = 27183.5003 E_long = -31788.9928 Press = -1492.8469 -Volume = 11051.9266 ----------------- Step 460000 ----- CPU = 4940.3974 (sec) ---------------- -TotEng = -3269.8092 KinEng = 643.4471 Temp = 298.1535 -PotEng = -3913.2563 E_bond = 0.3548 E_angle = 0.5455 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.4526 -E_coul = 27144.8144 E_long = -31787.4235 Press = -341.3280 -Volume = 11067.6702 ----------------- Step 465000 ----- CPU = 4994.6893 (sec) ---------------- -TotEng = -3255.9737 KinEng = 672.9661 Temp = 311.8318 -PotEng = -3928.9398 E_bond = 0.1997 E_angle = 0.2730 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.0213 -E_coul = 27151.6517 E_long = -31788.0855 Press = -669.5414 -Volume = 11261.1317 ----------------- Step 470000 ----- CPU = 5049.4244 (sec) ---------------- -TotEng = -3295.7977 KinEng = 656.4657 Temp = 304.1860 -PotEng = -3952.2634 E_bond = 0.0506 E_angle = 0.5101 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.6337 -E_coul = 27119.8219 E_long = -31789.2797 Press = -581.5068 -Volume = 11129.9789 ----------------- Step 475000 ----- CPU = 5105.9620 (sec) ---------------- -TotEng = -3276.7759 KinEng = 652.9361 Temp = 302.5504 -PotEng = -3929.7120 E_bond = 0.2374 E_angle = 0.2581 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.8641 -E_coul = 27120.9754 E_long = -31789.0470 Press = 161.8489 -Volume = 10917.1704 ----------------- Step 480000 ----- CPU = 5162.3882 (sec) ---------------- -TotEng = -3341.1039 KinEng = 648.2053 Temp = 300.3584 -PotEng = -3989.3092 E_bond = 0.2581 E_angle = 0.4865 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.2015 -E_coul = 27064.4831 E_long = -31788.7384 Press = -460.3663 -Volume = 10951.6333 ----------------- Step 485000 ----- CPU = 5218.2743 (sec) ---------------- -TotEng = -3265.3064 KinEng = 658.3362 Temp = 305.0527 -PotEng = -3923.6427 E_bond = 0.4541 E_angle = 0.4484 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.1866 -E_coul = 27148.0798 E_long = -31788.8116 Press = -325.8539 -Volume = 10931.2128 ----------------- Step 490000 ----- CPU = 5274.5983 (sec) ---------------- -TotEng = -3249.4651 KinEng = 649.2455 Temp = 300.8403 -PotEng = -3898.7106 E_bond = 0.1746 E_angle = 0.5621 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.6277 -E_coul = 27179.0126 E_long = -31788.0876 Press = -335.0034 -Volume = 10974.6130 ----------------- Step 495000 ----- CPU = 5331.7369 (sec) ---------------- -TotEng = -3232.2491 KinEng = 669.6467 Temp = 310.2936 -PotEng = -3901.8958 E_bond = 0.1063 E_angle = 0.5417 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 684.1483 -E_coul = 27198.5979 E_long = -31785.2901 Press = -621.8620 -Volume = 10868.1135 -adapt lambda = 0.25 q1 = -0.06 q2 = 0.015 ----------------- Step 500000 ----- CPU = 5386.8453 (sec) ---------------- -TotEng = -3258.0151 KinEng = 659.2074 Temp = 305.4564 -PotEng = -3917.2226 E_bond = 0.0489 E_angle = 0.8376 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.2829 -E_coul = 27078.4512 E_long = -31785.8432 Press = 879.3199 -Volume = 11211.3347 ----------------- Step 505000 ----- CPU = 5440.0338 (sec) ---------------- -TotEng = -3243.6661 KinEng = 688.8208 Temp = 319.1783 -PotEng = -3932.4869 E_bond = 0.2222 E_angle = 0.6308 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.7960 -E_coul = 27083.0248 E_long = -31784.1606 Press = 664.4057 -Volume = 10875.6405 ----------------- Step 510000 ----- CPU = 5494.1081 (sec) ---------------- -TotEng = -3310.8630 KinEng = 658.2725 Temp = 305.0232 -PotEng = -3969.1355 E_bond = 0.2153 E_angle = 0.5812 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.4383 -E_coul = 27055.9149 E_long = -31788.2851 Press = 598.3659 -Volume = 10735.8478 ----------------- Step 515000 ----- CPU = 5545.7899 (sec) ---------------- -TotEng = -3265.1798 KinEng = 648.7202 Temp = 300.5969 -PotEng = -3913.9000 E_bond = 0.1701 E_angle = 0.4915 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.4662 -E_coul = 27122.0460 E_long = -31784.0737 Press = 422.8894 -Volume = 11012.2632 ----------------- Step 520000 ----- CPU = 5597.2979 (sec) ---------------- -TotEng = -3233.6766 KinEng = 644.5090 Temp = 298.6456 -PotEng = -3878.1856 E_bond = 0.1668 E_angle = 0.4534 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.7847 -E_coul = 27177.5231 E_long = -31787.1136 Press = 325.5350 -Volume = 10920.4856 ----------------- Step 525000 ----- CPU = 5653.0322 (sec) ---------------- -TotEng = -3334.4227 KinEng = 636.5251 Temp = 294.9461 -PotEng = -3970.9479 E_bond = 0.3991 E_angle = 0.4677 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 812.9540 -E_coul = 27005.3904 E_long = -31790.1591 Press = 1523.7847 -Volume = 10656.3105 ----------------- Step 530000 ----- CPU = 5708.0891 (sec) ---------------- -TotEng = -3316.9168 KinEng = 646.7610 Temp = 299.6891 -PotEng = -3963.6778 E_bond = 0.1018 E_angle = 0.5484 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.2333 -E_coul = 27133.7950 E_long = -31788.3564 Press = -1015.6194 -Volume = 10818.4326 ----------------- Step 535000 ----- CPU = 5762.8540 (sec) ---------------- -TotEng = -3302.8352 KinEng = 643.8918 Temp = 298.3596 -PotEng = -3946.7270 E_bond = 0.2817 E_angle = 0.5750 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.9677 -E_coul = 27069.5635 E_long = -31789.1148 Press = 739.9180 -Volume = 10827.4375 ----------------- Step 540000 ----- CPU = 5819.3589 (sec) ---------------- -TotEng = -3248.6453 KinEng = 659.9977 Temp = 305.8226 -PotEng = -3908.6431 E_bond = 0.2640 E_angle = 0.5055 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 668.3887 -E_coul = 27209.8037 E_long = -31787.6049 Press = -1537.7697 -Volume = 11164.0314 ----------------- Step 545000 ----- CPU = 5875.5886 (sec) ---------------- -TotEng = -3364.6911 KinEng = 631.3129 Temp = 292.5309 -PotEng = -3996.0040 E_bond = 0.1083 E_angle = 0.2234 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.4244 -E_coul = 26987.3424 E_long = -31789.1027 Press = 913.5384 -Volume = 10792.6130 ----------------- Step 550000 ----- CPU = 5930.2824 (sec) ---------------- -TotEng = -3293.6327 KinEng = 657.7901 Temp = 304.7996 -PotEng = -3951.4228 E_bond = 0.2471 E_angle = 0.3785 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.0406 -E_coul = 27063.7598 E_long = -31783.8488 Press = 190.1362 -Volume = 11161.4890 ----------------- Step 555000 ----- CPU = 5985.0257 (sec) ---------------- -TotEng = -3270.2332 KinEng = 656.0936 Temp = 304.0135 -PotEng = -3926.3267 E_bond = 0.2274 E_angle = 0.3602 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.7356 -E_coul = 27100.2933 E_long = -31788.9432 Press = 313.4968 -Volume = 11030.8429 ----------------- Step 560000 ----- CPU = 6040.8728 (sec) ---------------- -TotEng = -3364.9038 KinEng = 644.3982 Temp = 298.5942 -PotEng = -4009.3020 E_bond = 0.0572 E_angle = 0.8614 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 833.5185 -E_coul = 26944.2422 E_long = -31787.9814 Press = 1595.8722 -Volume = 10783.8895 ----------------- Step 565000 ----- CPU = 6093.3185 (sec) ---------------- -TotEng = -3323.4281 KinEng = 643.3838 Temp = 298.1242 -PotEng = -3966.8118 E_bond = 0.2102 E_angle = 0.7819 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 664.1705 -E_coul = 27158.6093 E_long = -31790.5838 Press = -1350.9015 -Volume = 10807.5147 ----------------- Step 570000 ----- CPU = 6147.4520 (sec) ---------------- -TotEng = -3371.2747 KinEng = 614.5109 Temp = 284.7454 -PotEng = -3985.7856 E_bond = 0.1716 E_angle = 0.7487 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.3389 -E_coul = 27028.7468 E_long = -31789.7916 Press = 766.8715 -Volume = 10713.5130 ----------------- Step 575000 ----- CPU = 6204.6992 (sec) ---------------- -TotEng = -3333.4509 KinEng = 648.2571 Temp = 300.3823 -PotEng = -3981.7080 E_bond = 0.1457 E_angle = 0.6219 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.0248 -E_coul = 26998.0795 E_long = -31785.5800 Press = 1360.1160 -Volume = 10645.9430 ----------------- Step 580000 ----- CPU = 6260.4903 (sec) ---------------- -TotEng = -3298.2488 KinEng = 658.1206 Temp = 304.9528 -PotEng = -3956.3695 E_bond = 0.2182 E_angle = 0.6839 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.7412 -E_coul = 27066.9171 E_long = -31787.9299 Press = 636.6410 -Volume = 10585.8390 ----------------- Step 585000 ----- CPU = 6317.1547 (sec) ---------------- -TotEng = -3307.3485 KinEng = 687.0069 Temp = 318.3378 -PotEng = -3994.3554 E_bond = 0.1118 E_angle = 0.8199 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.9771 -E_coul = 27037.9642 E_long = -31788.2285 Press = -129.2235 -Volume = 10966.2310 ----------------- Step 590000 ----- CPU = 6372.1163 (sec) ---------------- -TotEng = -3290.8429 KinEng = 638.3294 Temp = 295.7821 -PotEng = -3929.1722 E_bond = 0.2528 E_angle = 0.7350 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.7699 -E_coul = 27136.8783 E_long = -31787.8083 Press = -417.5810 -Volume = 11105.3980 ----------------- Step 595000 ----- CPU = 6427.1032 (sec) ---------------- -TotEng = -3253.7778 KinEng = 665.2627 Temp = 308.2622 -PotEng = -3919.0405 E_bond = 0.0951 E_angle = 0.8441 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.6244 -E_coul = 27134.3911 E_long = -31788.9952 Press = 550.6310 -Volume = 10814.2201 -adapt lambda = 0.3 q1 = -0.072 q2 = 0.018 ----------------- Step 600000 ----- CPU = 6485.0727 (sec) ---------------- -TotEng = -3312.5902 KinEng = 642.6413 Temp = 297.7801 -PotEng = -3955.2315 E_bond = 0.1468 E_angle = 0.5512 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.3702 -E_coul = 27077.6059 E_long = -31789.9057 Press = 578.6087 -Volume = 10691.7811 ----------------- Step 605000 ----- CPU = 6538.0633 (sec) ---------------- -TotEng = -3256.2626 KinEng = 656.2006 Temp = 304.0631 -PotEng = -3912.4632 E_bond = 0.0802 E_angle = 0.7888 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.6261 -E_coul = 27130.8257 E_long = -31787.7840 Press = 464.3705 -Volume = 10870.1168 ----------------- Step 610000 ----- CPU = 6589.3915 (sec) ---------------- -TotEng = -3334.3628 KinEng = 638.7679 Temp = 295.9853 -PotEng = -3973.1307 E_bond = 0.1425 E_angle = 0.8561 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.7254 -E_coul = 27030.8811 E_long = -31787.7358 Press = 854.9399 -Volume = 10845.7149 ----------------- Step 615000 ----- CPU = 6640.0166 (sec) ---------------- -TotEng = -3336.3545 KinEng = 644.1975 Temp = 298.5012 -PotEng = -3980.5519 E_bond = 0.1820 E_angle = 1.3358 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.5984 -E_coul = 27018.0799 E_long = -31789.7481 Press = 573.4123 -Volume = 10914.7569 ----------------- Step 620000 ----- CPU = 6691.6755 (sec) ---------------- -TotEng = -3360.5037 KinEng = 633.2530 Temp = 293.4299 -PotEng = -3993.7567 E_bond = 0.1685 E_angle = 0.7203 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.1814 -E_coul = 27032.2732 E_long = -31791.1001 Press = 396.2593 -Volume = 10791.9488 ----------------- Step 625000 ----- CPU = 6747.5884 (sec) ---------------- -TotEng = -3255.7498 KinEng = 626.9309 Temp = 290.5004 -PotEng = -3882.6807 E_bond = 0.1258 E_angle = 0.8427 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.9868 -E_coul = 27170.9558 E_long = -31786.5919 Press = 316.0485 -Volume = 11087.7923 ----------------- Step 630000 ----- CPU = 6803.3558 (sec) ---------------- -TotEng = -3263.9094 KinEng = 639.6385 Temp = 296.3888 -PotEng = -3903.5479 E_bond = 0.1016 E_angle = 1.0630 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.3997 -E_coul = 27173.3170 E_long = -31784.4292 Press = -515.4023 -Volume = 10967.1216 ----------------- Step 635000 ----- CPU = 6858.6614 (sec) ---------------- -TotEng = -3282.1650 KinEng = 648.7653 Temp = 300.6178 -PotEng = -3930.9303 E_bond = 0.2893 E_angle = 0.6347 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.5872 -E_coul = 27103.6105 E_long = -31784.0520 Press = 118.8197 -Volume = 10985.7215 ----------------- Step 640000 ----- CPU = 6914.7564 (sec) ---------------- -TotEng = -3274.2724 KinEng = 652.9556 Temp = 302.5595 -PotEng = -3927.2280 E_bond = 0.1297 E_angle = 0.6619 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.7617 -E_coul = 27112.4668 E_long = -31789.2481 Press = 268.2855 -Volume = 10921.0010 ----------------- Step 645000 ----- CPU = 6972.1109 (sec) ---------------- -TotEng = -3230.0984 KinEng = 659.6551 Temp = 305.6638 -PotEng = -3889.7534 E_bond = 0.1908 E_angle = 0.7994 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.9092 -E_coul = 27190.2788 E_long = -31785.9317 Press = -516.7425 -Volume = 11086.1122 ----------------- Step 650000 ----- CPU = 7027.5844 (sec) ---------------- -TotEng = -3238.9919 KinEng = 662.2792 Temp = 306.8798 -PotEng = -3901.2711 E_bond = 0.0882 E_angle = 0.7278 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.0127 -E_coul = 27175.4144 E_long = -31785.5142 Press = -207.9395 -Volume = 10781.6145 ----------------- Step 655000 ----- CPU = 7083.6419 (sec) ---------------- -TotEng = -3274.9027 KinEng = 637.6661 Temp = 295.4748 -PotEng = -3912.5688 E_bond = 0.1644 E_angle = 0.5176 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.1404 -E_coul = 27120.0518 E_long = -31789.4430 Press = 831.4166 -Volume = 10846.3104 ----------------- Step 660000 ----- CPU = 7138.8375 (sec) ---------------- -TotEng = -3298.2850 KinEng = 641.7470 Temp = 297.3658 -PotEng = -3940.0320 E_bond = 0.1616 E_angle = 0.3926 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 818.9572 -E_coul = 27028.8222 E_long = -31788.3656 Press = 1806.7328 -Volume = 10783.4843 ----------------- Step 665000 ----- CPU = 7193.9505 (sec) ---------------- -TotEng = -3354.1884 KinEng = 649.3721 Temp = 300.8990 -PotEng = -4003.5605 E_bond = 0.0815 E_angle = 0.7585 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.7359 -E_coul = 26985.6009 E_long = -31786.7372 Press = 776.4425 -Volume = 10926.9134 ----------------- Step 670000 ----- CPU = 7246.1816 (sec) ---------------- -TotEng = -3296.1787 KinEng = 640.7396 Temp = 296.8990 -PotEng = -3936.9183 E_bond = 0.1113 E_angle = 1.2198 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.1708 -E_coul = 27145.7941 E_long = -31789.2143 Press = -525.2590 -Volume = 10960.0221 ----------------- Step 675000 ----- CPU = 7296.1303 (sec) ---------------- -TotEng = -3285.7964 KinEng = 651.7352 Temp = 301.9940 -PotEng = -3937.5316 E_bond = 0.5046 E_angle = 0.7384 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.2954 -E_coul = 27133.4894 E_long = -31787.5594 Press = -173.9906 -Volume = 10971.2016 ----------------- Step 680000 ----- CPU = 7348.3385 (sec) ---------------- -TotEng = -3308.1470 KinEng = 660.0604 Temp = 305.8516 -PotEng = -3968.2075 E_bond = 0.0630 E_angle = 0.3163 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 829.6179 -E_coul = 26988.5720 E_long = -31786.7767 Press = 1713.0772 -Volume = 10878.7019 ----------------- Step 685000 ----- CPU = 7402.8254 (sec) ---------------- -TotEng = -3294.9893 KinEng = 666.4552 Temp = 308.8148 -PotEng = -3961.4446 E_bond = 0.1258 E_angle = 0.7508 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.9787 -E_coul = 27058.5718 E_long = -31787.8716 Press = 217.4679 -Volume = 10945.3597 ----------------- Step 690000 ----- CPU = 7458.3085 (sec) ---------------- -TotEng = -3366.2558 KinEng = 595.3470 Temp = 275.8655 -PotEng = -3961.6029 E_bond = 0.2823 E_angle = 0.6159 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.9870 -E_coul = 27026.9054 E_long = -31787.3934 Press = 954.9495 -Volume = 10823.8955 ----------------- Step 695000 ----- CPU = 7513.3132 (sec) ---------------- -TotEng = -3387.7535 KinEng = 649.7924 Temp = 301.0938 -PotEng = -4037.5459 E_bond = 0.6124 E_angle = 0.3745 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.0854 -E_coul = 26971.5725 E_long = -31791.1906 Press = -188.5178 -Volume = 11004.7668 -adapt lambda = 0.35 q1 = -0.084 q2 = 0.021 ----------------- Step 700000 ----- CPU = 7568.9364 (sec) ---------------- -TotEng = -3217.0031 KinEng = 679.2256 Temp = 314.7322 -PotEng = -3896.2288 E_bond = 0.1493 E_angle = 1.3250 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.2405 -E_coul = 27132.7499 E_long = -31788.6935 Press = 912.2805 -Volume = 10846.6258 ----------------- Step 705000 ----- CPU = 7620.0116 (sec) ---------------- -TotEng = -3294.0433 KinEng = 677.6658 Temp = 314.0095 -PotEng = -3971.7091 E_bond = 0.1268 E_angle = 0.3780 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.5086 -E_coul = 27083.7339 E_long = -31788.4563 Press = -243.7789 -Volume = 10906.5036 ----------------- Step 710000 ----- CPU = 7671.6388 (sec) ---------------- -TotEng = -3304.9648 KinEng = 633.7775 Temp = 293.6730 -PotEng = -3938.7424 E_bond = 0.2731 E_angle = 0.7729 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.2525 -E_coul = 27131.1767 E_long = -31788.2176 Press = -496.9016 -Volume = 11094.7687 ----------------- Step 715000 ----- CPU = 7720.6541 (sec) ---------------- -TotEng = -3297.2758 KinEng = 636.0344 Temp = 294.7187 -PotEng = -3933.3102 E_bond = 0.3507 E_angle = 0.4682 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.7741 -E_coul = 27082.0674 E_long = -31788.9706 Press = 909.3768 -Volume = 10717.7334 ----------------- Step 720000 ----- CPU = 7772.0946 (sec) ---------------- -TotEng = -3358.4279 KinEng = 634.5487 Temp = 294.0303 -PotEng = -3992.9767 E_bond = 0.1228 E_angle = 0.6535 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.6249 -E_coul = 27033.2363 E_long = -31788.6142 Press = -203.7061 -Volume = 11062.9813 ----------------- Step 725000 ----- CPU = 7827.8315 (sec) ---------------- -TotEng = -3273.7622 KinEng = 648.0850 Temp = 300.3026 -PotEng = -3921.8473 E_bond = 0.0643 E_angle = 1.0307 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 830.8892 -E_coul = 27032.3411 E_long = -31786.1726 Press = 1973.2144 -Volume = 10860.9264 ----------------- Step 730000 ----- CPU = 7874.9146 (sec) ---------------- -TotEng = -3341.8103 KinEng = 637.5900 Temp = 295.4396 -PotEng = -3979.4003 E_bond = 0.1386 E_angle = 0.9444 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.7774 -E_coul = 27028.7653 E_long = -31791.0260 Press = 256.4915 -Volume = 11163.4479 ----------------- Step 735000 ----- CPU = 7930.9346 (sec) ---------------- -TotEng = -3289.0544 KinEng = 647.7259 Temp = 300.1362 -PotEng = -3936.7804 E_bond = 0.3410 E_angle = 0.7877 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.1750 -E_coul = 27143.7249 E_long = -31788.8090 Press = -875.2039 -Volume = 11212.8630 ----------------- Step 740000 ----- CPU = 7985.0603 (sec) ---------------- -TotEng = -3358.1822 KinEng = 644.4884 Temp = 298.6360 -PotEng = -4002.6706 E_bond = 0.2206 E_angle = 0.3686 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.7510 -E_coul = 27019.5482 E_long = -31789.5590 Press = -296.8295 -Volume = 11087.4974 ----------------- Step 745000 ----- CPU = 8040.6277 (sec) ---------------- -TotEng = -3322.8226 KinEng = 640.4921 Temp = 296.7843 -PotEng = -3963.3148 E_bond = 0.5264 E_angle = 0.6981 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.9409 -E_coul = 27108.3969 E_long = -31790.8771 Press = -873.1344 -Volume = 11036.6057 ----------------- Step 750000 ----- CPU = 8097.3819 (sec) ---------------- -TotEng = -3261.5080 KinEng = 656.8743 Temp = 304.3753 -PotEng = -3918.3823 E_bond = 0.1153 E_angle = 1.5260 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.9149 -E_coul = 27126.5088 E_long = -31786.4472 Press = 279.7475 -Volume = 11018.0680 ----------------- Step 755000 ----- CPU = 8153.2470 (sec) ---------------- -TotEng = -3358.9061 KinEng = 612.3912 Temp = 283.7632 -PotEng = -3971.2973 E_bond = 0.1262 E_angle = 1.0987 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 673.8608 -E_coul = 27141.5018 E_long = -31787.8849 Press = -1651.4391 -Volume = 11149.7921 ----------------- Step 760000 ----- CPU = 8208.8540 (sec) ---------------- -TotEng = -3322.4022 KinEng = 626.7835 Temp = 290.4321 -PotEng = -3949.1857 E_bond = 0.5796 E_angle = 0.8296 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.0486 -E_coul = 27072.9916 E_long = -31788.6352 Press = 416.4106 -Volume = 10915.9107 ----------------- Step 765000 ----- CPU = 8263.0394 (sec) ---------------- -TotEng = -3312.1873 KinEng = 661.6537 Temp = 306.5899 -PotEng = -3973.8410 E_bond = 0.2456 E_angle = 0.3815 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.7960 -E_coul = 27055.0157 E_long = -31788.2798 Press = 368.4283 -Volume = 10859.9959 ----------------- Step 770000 ----- CPU = 8318.6818 (sec) ---------------- -TotEng = -3340.0380 KinEng = 631.4028 Temp = 292.5726 -PotEng = -3971.4409 E_bond = 0.1195 E_angle = 0.7137 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.5057 -E_coul = 27041.6851 E_long = -31786.4649 Press = 85.3901 -Volume = 11129.1839 ----------------- Step 775000 ----- CPU = 8374.4903 (sec) ---------------- -TotEng = -3297.4967 KinEng = 651.8676 Temp = 302.0554 -PotEng = -3949.3643 E_bond = 0.1697 E_angle = 0.6461 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.2546 -E_coul = 27044.5097 E_long = -31782.9444 Press = 874.4362 -Volume = 11071.9584 ----------------- Step 780000 ----- CPU = 8430.1874 (sec) ---------------- -TotEng = -3258.9155 KinEng = 658.9523 Temp = 305.3382 -PotEng = -3917.8677 E_bond = 0.5309 E_angle = 0.5200 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.0800 -E_coul = 27148.9348 E_long = -31785.9335 Press = -513.2991 -Volume = 11125.6528 ----------------- Step 785000 ----- CPU = 8485.0735 (sec) ---------------- -TotEng = -3282.6124 KinEng = 661.2103 Temp = 306.3845 -PotEng = -3943.8227 E_bond = 0.3054 E_angle = 0.6742 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 661.9576 -E_coul = 27180.7269 E_long = -31787.4869 Press = -1814.9670 -Volume = 11195.7901 ----------------- Step 790000 ----- CPU = 8539.5807 (sec) ---------------- -TotEng = -3306.8918 KinEng = 659.1126 Temp = 305.4125 -PotEng = -3966.0044 E_bond = 0.3251 E_angle = 0.5274 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.2890 -E_coul = 27052.5946 E_long = -31785.7406 Press = 725.9066 -Volume = 10798.9775 ----------------- Step 795000 ----- CPU = 8595.7551 (sec) ---------------- -TotEng = -3384.9481 KinEng = 611.3216 Temp = 283.2676 -PotEng = -3996.2697 E_bond = 0.1681 E_angle = 0.2993 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.2936 -E_coul = 27083.0548 E_long = -31787.0856 Press = -864.2662 -Volume = 10780.9654 -adapt lambda = 0.4 q1 = -0.096 q2 = 0.024 ----------------- Step 800000 ----- CPU = 8651.6318 (sec) ---------------- -TotEng = -3277.3901 KinEng = 662.0178 Temp = 306.7586 -PotEng = -3939.4079 E_bond = 0.2345 E_angle = 0.6891 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.9246 -E_coul = 27074.2265 E_long = -31789.4825 Press = 675.9480 -Volume = 10952.0507 ----------------- Step 805000 ----- CPU = 8702.9510 (sec) ---------------- -TotEng = -3319.4741 KinEng = 654.0524 Temp = 303.0677 -PotEng = -3973.5265 E_bond = 0.4642 E_angle = 0.5009 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.5197 -E_coul = 27009.1691 E_long = -31789.1803 Press = 1232.1617 -Volume = 10910.8688 ----------------- Step 810000 ----- CPU = 8753.5035 (sec) ---------------- -TotEng = -3276.7631 KinEng = 655.7413 Temp = 303.8503 -PotEng = -3932.5044 E_bond = 0.3204 E_angle = 0.6235 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.0267 -E_coul = 27099.4852 E_long = -31789.9603 Press = 691.8649 -Volume = 10914.0041 ----------------- Step 815000 ----- CPU = 8805.5818 (sec) ---------------- -TotEng = -3307.4804 KinEng = 649.5808 Temp = 300.9957 -PotEng = -3957.0612 E_bond = 0.2799 E_angle = 1.1854 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.6243 -E_coul = 27117.4942 E_long = -31788.6450 Press = -494.3504 -Volume = 10868.0888 ----------------- Step 820000 ----- CPU = 8855.8408 (sec) ---------------- -TotEng = -3340.4419 KinEng = 621.1159 Temp = 287.8060 -PotEng = -3961.5578 E_bond = 0.4558 E_angle = 0.5496 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.4666 -E_coul = 27080.8048 E_long = -31787.8347 Press = 187.3428 -Volume = 10855.6817 ----------------- Step 825000 ----- CPU = 8911.1444 (sec) ---------------- -TotEng = -3339.9061 KinEng = 609.3683 Temp = 282.3625 -PotEng = -3949.2744 E_bond = 0.3393 E_angle = 1.1833 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.2929 -E_coul = 27102.2996 E_long = -31786.3895 Press = -399.6884 -Volume = 11007.9623 ----------------- Step 830000 ----- CPU = 8967.2117 (sec) ---------------- -TotEng = -3278.1011 KinEng = 651.4432 Temp = 301.8587 -PotEng = -3929.5442 E_bond = 0.1625 E_angle = 0.6956 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.7619 -E_coul = 27075.5275 E_long = -31787.6917 Press = 1181.6833 -Volume = 10802.5414 ----------------- Step 835000 ----- CPU = 9021.6502 (sec) ---------------- -TotEng = -3296.6351 KinEng = 644.4004 Temp = 298.5953 -PotEng = -3941.0355 E_bond = 0.0947 E_angle = 1.4128 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.1812 -E_coul = 27144.0837 E_long = -31788.8079 Press = -406.6592 -Volume = 10743.9067 ----------------- Step 840000 ----- CPU = 9077.9908 (sec) ---------------- -TotEng = -3269.0157 KinEng = 657.7252 Temp = 304.7696 -PotEng = -3926.7410 E_bond = 0.0691 E_angle = 1.6957 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.0671 -E_coul = 27119.1369 E_long = -31789.7097 Press = 79.3467 -Volume = 10974.6819 ----------------- Step 845000 ----- CPU = 9133.5566 (sec) ---------------- -TotEng = -3291.8646 KinEng = 662.4229 Temp = 306.9464 -PotEng = -3954.2875 E_bond = 0.2699 E_angle = 0.9750 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.1744 -E_coul = 27095.2758 E_long = -31786.9826 Press = -241.3484 -Volume = 11124.4622 ----------------- Step 850000 ----- CPU = 9188.0811 (sec) ---------------- -TotEng = -3335.2613 KinEng = 645.4212 Temp = 299.0683 -PotEng = -3980.6825 E_bond = 0.4345 E_angle = 1.4760 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.0980 -E_coul = 27106.5366 E_long = -31789.2277 Press = -1074.2234 -Volume = 11003.7961 ----------------- Step 855000 ----- CPU = 9242.2800 (sec) ---------------- -TotEng = -3268.5906 KinEng = 656.9753 Temp = 304.4221 -PotEng = -3925.5660 E_bond = 0.3079 E_angle = 1.9022 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.3951 -E_coul = 27148.6283 E_long = -31787.7994 Press = -731.3476 -Volume = 11168.0224 ----------------- Step 860000 ----- CPU = 9297.5907 (sec) ---------------- -TotEng = -3294.4197 KinEng = 659.2255 Temp = 305.4648 -PotEng = -3953.6452 E_bond = 0.0903 E_angle = 1.9625 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.3977 -E_coul = 27096.3623 E_long = -31787.4580 Press = -296.8278 -Volume = 11042.7100 ----------------- Step 865000 ----- CPU = 9353.1797 (sec) ---------------- -TotEng = -3260.6872 KinEng = 674.0183 Temp = 312.3193 -PotEng = -3934.7055 E_bond = 0.2464 E_angle = 1.7157 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.7474 -E_coul = 27069.4711 E_long = -31788.8861 Press = 1225.3801 -Volume = 10869.7333 ----------------- Step 870000 ----- CPU = 9408.2186 (sec) ---------------- -TotEng = -3340.2901 KinEng = 627.5866 Temp = 290.8043 -PotEng = -3967.8768 E_bond = 0.2520 E_angle = 1.2245 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.9125 -E_coul = 27102.7777 E_long = -31791.0435 Press = -458.0254 -Volume = 10894.7827 ----------------- Step 875000 ----- CPU = 9463.4014 (sec) ---------------- -TotEng = -3392.6303 KinEng = 641.8330 Temp = 297.4056 -PotEng = -4034.4634 E_bond = 0.1902 E_angle = 1.1827 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.2482 -E_coul = 27037.7537 E_long = -31790.8381 Press = -1017.9522 -Volume = 10890.8156 ----------------- Step 880000 ----- CPU = 9519.0730 (sec) ---------------- -TotEng = -3361.7052 KinEng = 640.6567 Temp = 296.8606 -PotEng = -4002.3619 E_bond = 0.1608 E_angle = 2.1361 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.5838 -E_coul = 27006.5917 E_long = -31788.8343 Press = 229.3726 -Volume = 11009.0870 ----------------- Step 885000 ----- CPU = 9574.2085 (sec) ---------------- -TotEng = -3275.8331 KinEng = 641.2676 Temp = 297.1436 -PotEng = -3917.1007 E_bond = 0.2790 E_angle = 1.6801 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.2622 -E_coul = 27076.8539 E_long = -31786.1759 Press = 1138.8214 -Volume = 11123.6040 ----------------- Step 890000 ----- CPU = 9630.2762 (sec) ---------------- -TotEng = -3356.3729 KinEng = 639.8434 Temp = 296.4837 -PotEng = -3996.2162 E_bond = 0.2238 E_angle = 0.6979 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.9020 -E_coul = 27055.2476 E_long = -31788.2875 Press = -307.9895 -Volume = 10905.8936 ----------------- Step 895000 ----- CPU = 9686.5055 (sec) ---------------- -TotEng = -3333.3759 KinEng = 602.8133 Temp = 279.3251 -PotEng = -3936.1892 E_bond = 0.2143 E_angle = 1.3661 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.3233 -E_coul = 27126.9024 E_long = -31788.9953 Press = -442.9180 -Volume = 11044.0725 -adapt lambda = 0.45 q1 = -0.108 q2 = 0.027 ----------------- Step 900000 ----- CPU = 9740.7449 (sec) ---------------- -TotEng = -3304.8370 KinEng = 650.3896 Temp = 301.3705 -PotEng = -3955.2266 E_bond = 0.5269 E_angle = 3.2417 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.5702 -E_coul = 27054.8159 E_long = -31790.3812 Press = 434.9728 -Volume = 11111.8723 ----------------- Step 905000 ----- CPU = 9792.0496 (sec) ---------------- -TotEng = -3411.7343 KinEng = 635.6877 Temp = 294.5581 -PotEng = -4047.4220 E_bond = 0.1228 E_angle = 1.2947 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.7690 -E_coul = 26966.7438 E_long = -31787.3524 Press = 55.7056 -Volume = 10726.5858 ----------------- Step 910000 ----- CPU = 9842.0933 (sec) ---------------- -TotEng = -3335.1031 KinEng = 628.9080 Temp = 291.4166 -PotEng = -3964.0111 E_bond = 0.3926 E_angle = 1.6721 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.8069 -E_coul = 27083.7568 E_long = -31788.6395 Press = -139.6697 -Volume = 10850.9236 ----------------- Step 915000 ----- CPU = 9894.0617 (sec) ---------------- -TotEng = -3243.4798 KinEng = 660.0597 Temp = 305.8513 -PotEng = -3903.5395 E_bond = 0.0318 E_angle = 0.4872 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.0558 -E_coul = 27183.0081 E_long = -31790.1224 Press = -462.8289 -Volume = 11133.4669 ----------------- Step 920000 ----- CPU = 9946.0126 (sec) ---------------- -TotEng = -3313.9021 KinEng = 647.5053 Temp = 300.0340 -PotEng = -3961.4074 E_bond = 1.3036 E_angle = 1.5327 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.6948 -E_coul = 27091.5779 E_long = -31786.5163 Press = 12.8854 -Volume = 10779.0194 ----------------- Step 925000 ----- CPU = 10000.5015 (sec) ---------------- -TotEng = -3303.0060 KinEng = 653.4905 Temp = 302.8074 -PotEng = -3956.4965 E_bond = 0.1566 E_angle = 1.0315 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.3152 -E_coul = 27054.4935 E_long = -31788.4934 Press = 508.5063 -Volume = 11172.2774 ----------------- Step 930000 ----- CPU = 10055.8664 (sec) ---------------- -TotEng = -3295.4003 KinEng = 639.1331 Temp = 296.1546 -PotEng = -3934.5334 E_bond = 0.2950 E_angle = 1.2139 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.1076 -E_coul = 27109.3092 E_long = -31789.4591 Press = 280.9056 -Volume = 10918.8729 ----------------- Step 935000 ----- CPU = 10111.4658 (sec) ---------------- -TotEng = -3265.4618 KinEng = 687.0924 Temp = 318.3775 -PotEng = -3952.5543 E_bond = 0.1803 E_angle = 1.4360 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.9597 -E_coul = 27115.0617 E_long = -31789.1919 Press = -614.9306 -Volume = 11046.7887 ----------------- Step 940000 ----- CPU = 10165.5299 (sec) ---------------- -TotEng = -3302.4704 KinEng = 664.2604 Temp = 307.7978 -PotEng = -3966.7308 E_bond = 0.2287 E_angle = 1.2835 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.3464 -E_coul = 27049.7261 E_long = -31788.3156 Press = 59.1931 -Volume = 11115.0000 ----------------- Step 945000 ----- CPU = 10219.3423 (sec) ---------------- -TotEng = -3222.3796 KinEng = 670.3013 Temp = 310.5969 -PotEng = -3892.6809 E_bond = 0.3526 E_angle = 0.7978 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 687.4389 -E_coul = 27207.7876 E_long = -31789.0578 Press = -592.9405 -Volume = 11071.7914 ----------------- Step 950000 ----- CPU = 10273.2753 (sec) ---------------- -TotEng = -3348.6326 KinEng = 624.9202 Temp = 289.5688 -PotEng = -3973.5528 E_bond = 0.2477 E_angle = 1.1225 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.7616 -E_coul = 27062.0718 E_long = -31787.7564 Press = -320.2929 -Volume = 11064.6455 ----------------- Step 955000 ----- CPU = 10328.7474 (sec) ---------------- -TotEng = -3375.0713 KinEng = 636.6621 Temp = 295.0096 -PotEng = -4011.7334 E_bond = 0.2801 E_angle = 1.1140 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.4535 -E_coul = 27021.3697 E_long = -31788.9507 Press = 152.9228 -Volume = 10690.8871 ----------------- Step 960000 ----- CPU = 10384.9964 (sec) ---------------- -TotEng = -3307.0977 KinEng = 648.5520 Temp = 300.5190 -PotEng = -3955.6497 E_bond = 0.1850 E_angle = 1.5141 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.0963 -E_coul = 27096.8088 E_long = -31786.2539 Press = -550.2331 -Volume = 11142.1490 ----------------- Step 965000 ----- CPU = 10437.6123 (sec) ---------------- -TotEng = -3290.7763 KinEng = 617.9604 Temp = 286.3438 -PotEng = -3908.7367 E_bond = 0.0946 E_angle = 1.2473 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.1689 -E_coul = 27147.4766 E_long = -31785.7240 Press = -219.6550 -Volume = 11162.3858 ----------------- Step 970000 ----- CPU = 10492.6075 (sec) ---------------- -TotEng = -3289.2196 KinEng = 645.4660 Temp = 299.0891 -PotEng = -3934.6856 E_bond = 0.3575 E_angle = 1.7221 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.6026 -E_coul = 27159.8699 E_long = -31788.2376 Press = -992.6378 -Volume = 11120.4602 ----------------- Step 975000 ----- CPU = 10548.3805 (sec) ---------------- -TotEng = -3274.8977 KinEng = 692.0960 Temp = 320.6960 -PotEng = -3966.9938 E_bond = 0.0492 E_angle = 0.7492 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.1195 -E_coul = 27068.7239 E_long = -31788.6356 Press = -104.1141 -Volume = 11020.8260 ----------------- Step 980000 ----- CPU = 10603.4942 (sec) ---------------- -TotEng = -3266.9237 KinEng = 668.6154 Temp = 309.8158 -PotEng = -3935.5391 E_bond = 0.7996 E_angle = 1.2809 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 673.8644 -E_coul = 27177.9277 E_long = -31789.4117 Press = -1165.3465 -Volume = 10992.9357 ----------------- Step 985000 ----- CPU = 10658.3528 (sec) ---------------- -TotEng = -3297.0181 KinEng = 615.0544 Temp = 284.9972 -PotEng = -3912.0725 E_bond = 0.2289 E_angle = 1.0159 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.8220 -E_coul = 27122.6934 E_long = -31785.8328 Press = 359.0478 -Volume = 11007.1483 ----------------- Step 990000 ----- CPU = 10714.1679 (sec) ---------------- -TotEng = -3278.1061 KinEng = 695.1851 Temp = 322.1274 -PotEng = -3973.2913 E_bond = 0.1129 E_angle = 1.2532 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 818.4670 -E_coul = 26996.3652 E_long = -31789.4896 Press = 1448.2628 -Volume = 10947.6394 ----------------- Step 995000 ----- CPU = 10769.8735 (sec) ---------------- -TotEng = -3320.0994 KinEng = 660.5926 Temp = 306.0982 -PotEng = -3980.6920 E_bond = 0.1866 E_angle = 1.5858 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.9280 -E_coul = 27026.3032 E_long = -31787.6956 Press = 735.7981 -Volume = 10850.7671 -adapt lambda = 0.5 q1 = -0.12 q2 = 0.03 ----------------- Step 1000000 ----- CPU = 10825.9774 (sec) ---------------- -TotEng = -3324.3519 KinEng = 659.7629 Temp = 305.7138 -PotEng = -3984.1147 E_bond = 0.2577 E_angle = 1.0191 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.5196 -E_coul = 27036.1246 E_long = -31789.0357 Press = 58.2207 -Volume = 11081.9918 ----------------- Step 1005000 ----- CPU = 10878.8534 (sec) ---------------- -TotEng = -3331.6220 KinEng = 646.7706 Temp = 299.6936 -PotEng = -3978.3926 E_bond = 0.2493 E_angle = 0.5906 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.6627 -E_coul = 27073.6688 E_long = -31788.5640 Press = -363.6099 -Volume = 10927.4670 ----------------- Step 1010000 ----- CPU = 10931.1079 (sec) ---------------- -TotEng = -3262.2585 KinEng = 644.7089 Temp = 298.7382 -PotEng = -3906.9674 E_bond = 0.2184 E_angle = 0.6500 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.0194 -E_coul = 27197.3470 E_long = -31788.2024 Press = -1155.3415 -Volume = 11145.2110 ----------------- Step 1015000 ----- CPU = 10984.3647 (sec) ---------------- -TotEng = -3251.7454 KinEng = 638.9184 Temp = 296.0551 -PotEng = -3890.6638 E_bond = 0.1191 E_angle = 0.4295 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.1514 -E_coul = 27150.5061 E_long = -31785.8700 Press = 206.5148 -Volume = 11191.6245 ----------------- Step 1020000 ----- CPU = 11035.6001 (sec) ---------------- -TotEng = -3281.0629 KinEng = 642.8048 Temp = 297.8559 -PotEng = -3923.8677 E_bond = 0.2097 E_angle = 0.7481 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.6892 -E_coul = 27152.9464 E_long = -31787.4613 Press = -241.7638 -Volume = 10999.3540 ----------------- Step 1025000 ----- CPU = 11089.6548 (sec) ---------------- -TotEng = -3293.8353 KinEng = 667.8071 Temp = 309.4412 -PotEng = -3961.6424 E_bond = 0.1209 E_angle = 0.4754 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.6936 -E_coul = 27111.4417 E_long = -31788.3739 Press = -613.1588 -Volume = 11101.0779 ----------------- Step 1030000 ----- CPU = 11146.6057 (sec) ---------------- -TotEng = -3256.6842 KinEng = 652.5039 Temp = 302.3502 -PotEng = -3909.1880 E_bond = 0.3967 E_angle = 0.5788 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.9010 -E_coul = 27130.3642 E_long = -31780.4287 Press = 392.0422 -Volume = 10894.0913 ----------------- Step 1035000 ----- CPU = 11202.1857 (sec) ---------------- -TotEng = -3303.8793 KinEng = 674.5432 Temp = 312.5625 -PotEng = -3978.4225 E_bond = 0.2042 E_angle = 0.7450 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.0328 -E_coul = 27026.4595 E_long = -31788.8640 Press = 364.1375 -Volume = 11163.0306 ----------------- Step 1040000 ----- CPU = 11257.5768 (sec) ---------------- -TotEng = -3319.4198 KinEng = 644.8406 Temp = 298.7992 -PotEng = -3964.2604 E_bond = 0.1606 E_angle = 0.7079 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.8506 -E_coul = 27096.6021 E_long = -31787.5816 Press = -872.6897 -Volume = 11163.8598 ----------------- Step 1045000 ----- CPU = 11314.1087 (sec) ---------------- -TotEng = -3283.3595 KinEng = 661.1955 Temp = 306.3776 -PotEng = -3944.5550 E_bond = 0.4351 E_angle = 0.8025 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.4328 -E_coul = 27082.9635 E_long = -31788.1889 Press = 560.3043 -Volume = 10764.1098 ----------------- Step 1050000 ----- CPU = 11370.1239 (sec) ---------------- -TotEng = -3246.6389 KinEng = 667.5454 Temp = 309.3200 -PotEng = -3914.1843 E_bond = 0.2121 E_angle = 0.7732 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.4261 -E_coul = 27165.0186 E_long = -31786.6143 Press = -281.1456 -Volume = 11085.7939 ----------------- Step 1055000 ----- CPU = 11426.0521 (sec) ---------------- -TotEng = -3268.8409 KinEng = 647.4990 Temp = 300.0311 -PotEng = -3916.3398 E_bond = 0.3605 E_angle = 1.3676 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.3448 -E_coul = 27128.8085 E_long = -31787.2213 Press = -131.7211 -Volume = 11083.6299 ----------------- Step 1060000 ----- CPU = 11481.7985 (sec) ---------------- -TotEng = -3300.7326 KinEng = 652.8138 Temp = 302.4938 -PotEng = -3953.5464 E_bond = 0.0415 E_angle = 0.4813 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 813.8723 -E_coul = 27021.5720 E_long = -31789.5135 Press = 1773.8091 -Volume = 10698.7879 ----------------- Step 1065000 ----- CPU = 11537.3089 (sec) ---------------- -TotEng = -3253.4009 KinEng = 633.3417 Temp = 293.4710 -PotEng = -3886.7427 E_bond = 0.1971 E_angle = 1.0702 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.8093 -E_coul = 27142.1068 E_long = -31784.9261 Press = 446.1194 -Volume = 11099.2808 ----------------- Step 1070000 ----- CPU = 11592.7445 (sec) ---------------- -TotEng = -3279.2949 KinEng = 665.9091 Temp = 308.5617 -PotEng = -3945.2040 E_bond = 0.3048 E_angle = 0.4309 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.2854 -E_coul = 27122.9062 E_long = -31787.1313 Press = -554.1350 -Volume = 10991.0092 ----------------- Step 1075000 ----- CPU = 11647.6924 (sec) ---------------- -TotEng = -3268.2498 KinEng = 680.3346 Temp = 315.2461 -PotEng = -3948.5843 E_bond = 0.2156 E_angle = 0.9264 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.1369 -E_coul = 27083.0324 E_long = -31788.8956 Press = 205.7084 -Volume = 11111.1090 ----------------- Step 1080000 ----- CPU = 11700.9790 (sec) ---------------- -TotEng = -3273.8415 KinEng = 673.6637 Temp = 312.1550 -PotEng = -3947.5053 E_bond = 0.6148 E_angle = 0.2811 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 665.1057 -E_coul = 27173.6857 E_long = -31787.1926 Press = -1747.3880 -Volume = 11112.5924 ----------------- Step 1085000 ----- CPU = 11756.5018 (sec) ---------------- -TotEng = -3348.6380 KinEng = 607.0541 Temp = 281.2901 -PotEng = -3955.6921 E_bond = 0.1432 E_angle = 0.5421 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.0782 -E_coul = 27089.1994 E_long = -31785.6551 Press = -22.1023 -Volume = 10903.1932 ----------------- Step 1090000 ----- CPU = 11811.6620 (sec) ---------------- -TotEng = -3308.5953 KinEng = 633.1751 Temp = 293.3938 -PotEng = -3941.7705 E_bond = 0.6257 E_angle = 0.7898 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.0298 -E_coul = 27072.9422 E_long = -31786.1580 Press = 928.7199 -Volume = 10750.0841 ----------------- Step 1095000 ----- CPU = 11865.9084 (sec) ---------------- -TotEng = -3248.0031 KinEng = 681.4997 Temp = 315.7860 -PotEng = -3929.5028 E_bond = 0.5458 E_angle = 0.4723 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.0989 -E_coul = 27130.0719 E_long = -31787.6918 Press = -511.4830 -Volume = 11348.6983 -adapt lambda = 0.55 q1 = -0.132 q2 = 0.033 ----------------- Step 1100000 ----- CPU = 11920.4572 (sec) ---------------- -TotEng = -3329.5131 KinEng = 646.2058 Temp = 299.4318 -PotEng = -3975.7190 E_bond = 0.3751 E_angle = 0.6949 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.6861 -E_coul = 27049.1892 E_long = -31789.6643 Press = 431.0857 -Volume = 11009.1640 ----------------- Step 1105000 ----- CPU = 11971.6396 (sec) ---------------- -TotEng = -3297.2093 KinEng = 665.6420 Temp = 308.4380 -PotEng = -3962.8513 E_bond = 0.2323 E_angle = 0.6521 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.8462 -E_coul = 27026.3313 E_long = -31789.9132 Press = 1005.8304 -Volume = 10978.4645 ----------------- Step 1110000 ----- CPU = 12023.7711 (sec) ---------------- -TotEng = -3326.0860 KinEng = 611.9554 Temp = 283.5613 -PotEng = -3938.0414 E_bond = 0.2102 E_angle = 0.5825 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.0139 -E_coul = 27160.0085 E_long = -31788.8565 Press = -881.8958 -Volume = 11036.3298 ----------------- Step 1115000 ----- CPU = 12075.2245 (sec) ---------------- -TotEng = -3302.4745 KinEng = 652.9833 Temp = 302.5723 -PotEng = -3955.4579 E_bond = 0.2402 E_angle = 0.4046 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.3093 -E_coul = 27125.3267 E_long = -31790.7386 Press = -342.8144 -Volume = 10817.4745 ----------------- Step 1120000 ----- CPU = 12127.9585 (sec) ---------------- -TotEng = -3302.3393 KinEng = 626.4723 Temp = 290.2879 -PotEng = -3928.8116 E_bond = 0.3098 E_angle = 1.1179 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.7125 -E_coul = 27097.3559 E_long = -31789.3076 Press = 706.4928 -Volume = 10980.1006 ----------------- Step 1125000 ----- CPU = 12184.2998 (sec) ---------------- -TotEng = -3261.6834 KinEng = 655.2455 Temp = 303.6206 -PotEng = -3916.9289 E_bond = 0.2116 E_angle = 0.4098 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.4332 -E_coul = 27178.3408 E_long = -31790.3243 Press = -506.5394 -Volume = 10969.1701 ----------------- Step 1130000 ----- CPU = 12240.7663 (sec) ---------------- -TotEng = -3333.3160 KinEng = 657.4198 Temp = 304.6281 -PotEng = -3990.7359 E_bond = 0.0915 E_angle = 0.7908 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.7088 -E_coul = 27007.8900 E_long = -31790.2170 Press = 818.1774 -Volume = 10804.3491 ----------------- Step 1135000 ----- CPU = 12297.9313 (sec) ---------------- -TotEng = -3293.4935 KinEng = 652.5754 Temp = 302.3833 -PotEng = -3946.0689 E_bond = 0.3279 E_angle = 0.6116 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.9565 -E_coul = 27066.7005 E_long = -31789.6654 Press = 705.7305 -Volume = 10963.1301 ----------------- Step 1140000 ----- CPU = 12353.7357 (sec) ---------------- -TotEng = -3253.5527 KinEng = 652.6359 Temp = 302.4114 -PotEng = -3906.1886 E_bond = 0.1476 E_angle = 1.3427 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.7352 -E_coul = 27153.7500 E_long = -31788.1639 Press = -64.6280 -Volume = 11139.0065 ----------------- Step 1145000 ----- CPU = 12409.3325 (sec) ---------------- -TotEng = -3244.2093 KinEng = 658.7013 Temp = 305.2219 -PotEng = -3902.9106 E_bond = 0.1922 E_angle = 0.8045 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.4129 -E_coul = 27174.7837 E_long = -31786.1039 Press = -342.7441 -Volume = 11080.9719 ----------------- Step 1150000 ----- CPU = 12464.5100 (sec) ---------------- -TotEng = -3243.6468 KinEng = 676.0547 Temp = 313.2629 -PotEng = -3919.7016 E_bond = 0.1163 E_angle = 0.5388 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.6728 -E_coul = 27145.3044 E_long = -31789.3339 Press = -47.5461 -Volume = 10958.4529 ----------------- Step 1155000 ----- CPU = 12520.5024 (sec) ---------------- -TotEng = -3237.9549 KinEng = 627.2573 Temp = 290.6517 -PotEng = -3865.2121 E_bond = 0.1438 E_angle = 0.3854 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.7610 -E_coul = 27174.9417 E_long = -31786.4440 Press = 724.7162 -Volume = 11150.0025 ----------------- Step 1160000 ----- CPU = 12577.1812 (sec) ---------------- -TotEng = -3341.9519 KinEng = 619.1761 Temp = 286.9071 -PotEng = -3961.1279 E_bond = 0.0734 E_angle = 0.6701 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.7265 -E_coul = 27078.6087 E_long = -31789.2067 Press = 118.0856 -Volume = 10887.5753 ----------------- Step 1165000 ----- CPU = 12632.9014 (sec) ---------------- -TotEng = -3351.6910 KinEng = 644.5478 Temp = 298.6636 -PotEng = -3996.2388 E_bond = 0.1927 E_angle = 0.5259 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.4988 -E_coul = 27045.6177 E_long = -31788.0738 Press = -270.8636 -Volume = 10868.0962 ----------------- Step 1170000 ----- CPU = 12688.4121 (sec) ---------------- -TotEng = -3308.3621 KinEng = 647.4077 Temp = 299.9888 -PotEng = -3955.7698 E_bond = 0.2955 E_angle = 0.7559 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.6785 -E_coul = 27044.8008 E_long = -31785.3005 Press = 583.9736 -Volume = 10900.5697 ----------------- Step 1175000 ----- CPU = 12743.5800 (sec) ---------------- -TotEng = -3292.6550 KinEng = 641.9136 Temp = 297.4430 -PotEng = -3934.5686 E_bond = 0.1344 E_angle = 0.4073 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.3331 -E_coul = 27143.2428 E_long = -31787.6861 Press = -419.5186 -Volume = 10950.0360 ----------------- Step 1180000 ----- CPU = 12799.2235 (sec) ---------------- -TotEng = -3221.6591 KinEng = 663.2007 Temp = 307.3068 -PotEng = -3884.8598 E_bond = 0.2586 E_angle = 0.8606 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.1240 -E_coul = 27193.8069 E_long = -31788.9100 Press = -406.0614 -Volume = 11184.2677 ----------------- Step 1185000 ----- CPU = 12853.9971 (sec) ---------------- -TotEng = -3296.6864 KinEng = 647.5696 Temp = 300.0638 -PotEng = -3944.2559 E_bond = 0.1774 E_angle = 0.5596 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.9442 -E_coul = 27127.8147 E_long = -31785.7518 Press = -640.1528 -Volume = 11031.7913 ----------------- Step 1190000 ----- CPU = 12910.5523 (sec) ---------------- -TotEng = -3337.3375 KinEng = 646.0389 Temp = 299.3545 -PotEng = -3983.3765 E_bond = 0.1028 E_angle = 0.8640 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.0781 -E_coul = 27039.4507 E_long = -31789.8721 Press = 264.1346 -Volume = 10912.9197 ----------------- Step 1195000 ----- CPU = 12965.8801 (sec) ---------------- -TotEng = -3326.2564 KinEng = 678.0113 Temp = 314.1695 -PotEng = -4004.2677 E_bond = 0.2149 E_angle = 0.3335 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.1338 -E_coul = 27027.3984 E_long = -31790.3484 Press = -88.3262 -Volume = 10973.8283 -adapt lambda = 0.6 q1 = -0.144 q2 = 0.036 ----------------- Step 1200000 ----- CPU = 13021.2107 (sec) ---------------- -TotEng = -3256.6252 KinEng = 660.6439 Temp = 306.1220 -PotEng = -3917.2691 E_bond = 0.0970 E_angle = 1.1689 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.7540 -E_coul = 27150.5435 E_long = -31788.8324 Press = -462.5482 -Volume = 11059.5417 ----------------- Step 1205000 ----- CPU = 13073.2878 (sec) ---------------- -TotEng = -3396.3556 KinEng = 638.6959 Temp = 295.9520 -PotEng = -4035.0515 E_bond = 0.6105 E_angle = 0.5084 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 801.4634 -E_coul = 26951.8479 E_long = -31789.4817 Press = 297.5952 -Volume = 11073.2029 ----------------- Step 1210000 ----- CPU = 13123.5089 (sec) ---------------- -TotEng = -3370.5999 KinEng = 652.8833 Temp = 302.5260 -PotEng = -4023.4832 E_bond = 0.1685 E_angle = 0.4505 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.9455 -E_coul = 26970.8571 E_long = -31786.9048 Press = 140.0345 -Volume = 11134.6889 ----------------- Step 1215000 ----- CPU = 13173.7308 (sec) ---------------- -TotEng = -3309.3005 KinEng = 665.7930 Temp = 308.5080 -PotEng = -3975.0935 E_bond = 0.4426 E_angle = 0.3806 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.9694 -E_coul = 27016.8108 E_long = -31789.6970 Press = 709.4857 -Volume = 11052.8413 ----------------- Step 1220000 ----- CPU = 13224.4456 (sec) ---------------- -TotEng = -3331.2928 KinEng = 653.8265 Temp = 302.9630 -PotEng = -3985.1193 E_bond = 0.4527 E_angle = 0.9881 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.8182 -E_coul = 27045.9015 E_long = -31791.2797 Press = 360.3237 -Volume = 10750.8134 ----------------- Step 1225000 ----- CPU = 13279.1130 (sec) ---------------- -TotEng = -3328.3044 KinEng = 620.5341 Temp = 287.5364 -PotEng = -3948.8385 E_bond = 0.1911 E_angle = 0.9412 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.1004 -E_coul = 27137.9770 E_long = -31785.0482 Press = -1075.7843 -Volume = 11027.3717 ----------------- Step 1230000 ----- CPU = 13334.6390 (sec) ---------------- -TotEng = -3259.9840 KinEng = 687.7731 Temp = 318.6928 -PotEng = -3947.7571 E_bond = 0.0435 E_angle = 1.1206 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.8022 -E_coul = 27098.3715 E_long = -31792.0949 Press = 50.8605 -Volume = 10901.4498 ----------------- Step 1235000 ----- CPU = 13389.8861 (sec) ---------------- -TotEng = -3309.7491 KinEng = 663.1644 Temp = 307.2900 -PotEng = -3972.9135 E_bond = 0.3593 E_angle = 1.8749 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.8260 -E_coul = 27018.1973 E_long = -31790.1710 Press = 1161.0087 -Volume = 10922.7462 ----------------- Step 1240000 ----- CPU = 13445.3650 (sec) ---------------- -TotEng = -3378.3575 KinEng = 632.5971 Temp = 293.1260 -PotEng = -4010.9546 E_bond = 0.0363 E_angle = 1.9845 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.4477 -E_coul = 27051.5652 E_long = -31790.9884 Press = -964.4172 -Volume = 11007.4046 ----------------- Step 1245000 ----- CPU = 13501.0790 (sec) ---------------- -TotEng = -3267.7668 KinEng = 640.9079 Temp = 296.9770 -PotEng = -3908.6746 E_bond = 0.0966 E_angle = 0.9336 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.2038 -E_coul = 27161.2787 E_long = -31786.1874 Press = -78.6407 -Volume = 10989.8403 ----------------- Step 1250000 ----- CPU = 13557.5252 (sec) ---------------- -TotEng = -3373.5438 KinEng = 623.8125 Temp = 289.0555 -PotEng = -3997.3563 E_bond = 0.3062 E_angle = 0.3654 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 828.1671 -E_coul = 26961.2685 E_long = -31787.4635 Press = 1734.4942 -Volume = 10676.9971 ----------------- Step 1255000 ----- CPU = 13613.1168 (sec) ---------------- -TotEng = -3269.0284 KinEng = 643.1816 Temp = 298.0305 -PotEng = -3912.2100 E_bond = 0.4308 E_angle = 0.8184 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.7402 -E_coul = 27146.6796 E_long = -31789.8790 Press = -229.9052 -Volume = 11130.0273 ----------------- Step 1260000 ----- CPU = 13667.2587 (sec) ---------------- -TotEng = -3217.4283 KinEng = 648.1402 Temp = 300.3282 -PotEng = -3865.5685 E_bond = 0.0796 E_angle = 1.2912 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.0199 -E_coul = 27217.0086 E_long = -31784.9678 Press = -739.9252 -Volume = 11313.3959 ----------------- Step 1265000 ----- CPU = 13723.3427 (sec) ---------------- -TotEng = -3307.6798 KinEng = 651.3500 Temp = 301.8155 -PotEng = -3959.0298 E_bond = 0.2674 E_angle = 0.5920 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.9765 -E_coul = 27075.8252 E_long = -31788.6910 Press = -76.7328 -Volume = 11079.6879 ----------------- Step 1270000 ----- CPU = 13778.4337 (sec) ---------------- -TotEng = -3320.7980 KinEng = 625.0853 Temp = 289.6453 -PotEng = -3945.8833 E_bond = 0.3330 E_angle = 1.1980 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.0819 -E_coul = 27098.6792 E_long = -31790.1754 Press = -478.8753 -Volume = 11342.2084 ----------------- Step 1275000 ----- CPU = 13833.7250 (sec) ---------------- -TotEng = -3350.0462 KinEng = 648.2259 Temp = 300.3679 -PotEng = -3998.2722 E_bond = 0.8755 E_angle = 0.4862 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.9045 -E_coul = 27020.1864 E_long = -31786.7246 Press = 3.6921 -Volume = 10971.6417 ----------------- Step 1280000 ----- CPU = 13887.8428 (sec) ---------------- -TotEng = -3296.2481 KinEng = 688.2845 Temp = 318.9298 -PotEng = -3984.5325 E_bond = 0.2626 E_angle = 1.7364 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.8728 -E_coul = 27073.7874 E_long = -31791.1917 Press = -92.5969 -Volume = 11000.8071 ----------------- Step 1285000 ----- CPU = 13942.4327 (sec) ---------------- -TotEng = -3238.4658 KinEng = 658.7887 Temp = 305.2624 -PotEng = -3897.2546 E_bond = 0.7083 E_angle = 1.8761 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.6622 -E_coul = 27142.4810 E_long = -31787.9822 Press = 327.0789 -Volume = 11096.7753 ----------------- Step 1290000 ----- CPU = 13996.5881 (sec) ---------------- -TotEng = -3265.1976 KinEng = 676.8353 Temp = 313.6246 -PotEng = -3942.0328 E_bond = 1.0306 E_angle = 0.7597 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.6843 -E_coul = 27120.9468 E_long = -31789.4542 Press = -599.0186 -Volume = 11161.8387 ----------------- Step 1295000 ----- CPU = 14052.8587 (sec) ---------------- -TotEng = -3269.2855 KinEng = 641.5182 Temp = 297.2597 -PotEng = -3910.8037 E_bond = 0.0656 E_angle = 2.1198 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.1584 -E_coul = 27185.9686 E_long = -31787.1160 Press = -959.3825 -Volume = 11211.9888 -adapt lambda = 0.65 q1 = -0.156 q2 = 0.039 ----------------- Step 1300000 ----- CPU = 14108.0438 (sec) ---------------- -TotEng = -3321.6480 KinEng = 646.8657 Temp = 299.7376 -PotEng = -3968.5137 E_bond = 0.8177 E_angle = 0.8770 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.3898 -E_coul = 27069.5036 E_long = -31790.1017 Press = -32.5583 -Volume = 10948.9802 ----------------- Step 1305000 ----- CPU = 14159.3408 (sec) ---------------- -TotEng = -3319.8377 KinEng = 623.0280 Temp = 288.6920 -PotEng = -3942.8658 E_bond = 0.1130 E_angle = 1.6784 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.9540 -E_coul = 27105.2517 E_long = -31789.8629 Press = -91.4352 -Volume = 11036.9573 ----------------- Step 1310000 ----- CPU = 14210.3525 (sec) ---------------- -TotEng = -3281.3536 KinEng = 642.9095 Temp = 297.9044 -PotEng = -3924.2631 E_bond = 0.4002 E_angle = 1.5112 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.5152 -E_coul = 27160.5249 E_long = -31792.2146 Press = -512.8431 -Volume = 10898.9240 ----------------- Step 1315000 ----- CPU = 14261.2196 (sec) ---------------- -TotEng = -3350.3880 KinEng = 617.6906 Temp = 286.2188 -PotEng = -3968.0786 E_bond = 0.5968 E_angle = 1.1403 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.0144 -E_coul = 27034.2095 E_long = -31783.0396 Press = 353.7070 -Volume = 11136.4052 ----------------- Step 1320000 ----- CPU = 14312.2473 (sec) ---------------- -TotEng = -3313.1777 KinEng = 606.5544 Temp = 281.0586 -PotEng = -3919.7321 E_bond = 0.4877 E_angle = 0.6819 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.7117 -E_coul = 27169.9763 E_long = -31784.5898 Press = -700.0487 -Volume = 10889.7877 ----------------- Step 1325000 ----- CPU = 14369.1072 (sec) ---------------- -TotEng = -3305.3461 KinEng = 647.0726 Temp = 299.8335 -PotEng = -3952.4187 E_bond = 0.9115 E_angle = 1.9705 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.0824 -E_coul = 27062.9280 E_long = -31786.3111 Press = 574.4174 -Volume = 10764.4057 ----------------- Step 1330000 ----- CPU = 14424.7229 (sec) ---------------- -TotEng = -3327.6654 KinEng = 618.5120 Temp = 286.5994 -PotEng = -3946.1774 E_bond = 0.9704 E_angle = 1.3114 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.2318 -E_coul = 27147.9869 E_long = -31786.6779 Press = -814.2627 -Volume = 10986.7334 ----------------- Step 1335000 ----- CPU = 14481.2105 (sec) ---------------- -TotEng = -3314.6029 KinEng = 658.4166 Temp = 305.0900 -PotEng = -3973.0195 E_bond = 0.7976 E_angle = 1.7159 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.4581 -E_coul = 27117.7722 E_long = -31790.7633 Press = -822.9183 -Volume = 10877.3485 ----------------- Step 1340000 ----- CPU = 14536.0535 (sec) ---------------- -TotEng = -3299.3356 KinEng = 657.7791 Temp = 304.7945 -PotEng = -3957.1147 E_bond = 1.1083 E_angle = 0.9294 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.5528 -E_coul = 27109.8847 E_long = -31790.5899 Press = -261.0319 -Volume = 10989.2763 ----------------- Step 1345000 ----- CPU = 14590.9873 (sec) ---------------- -TotEng = -3302.6584 KinEng = 632.3764 Temp = 293.0237 -PotEng = -3935.0348 E_bond = 0.4296 E_angle = 2.6252 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.6121 -E_coul = 27120.8340 E_long = -31790.5357 Press = -143.5464 -Volume = 10881.6753 ----------------- Step 1350000 ----- CPU = 14648.3612 (sec) ---------------- -TotEng = -3330.7799 KinEng = 631.0968 Temp = 292.4308 -PotEng = -3961.8767 E_bond = 0.5033 E_angle = 2.3614 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.2036 -E_coul = 27107.5296 E_long = -31790.4745 Press = -797.7266 -Volume = 11175.3592 ----------------- Step 1355000 ----- CPU = 14703.8921 (sec) ---------------- -TotEng = -3305.2266 KinEng = 666.1170 Temp = 308.6581 -PotEng = -3971.3436 E_bond = 0.3713 E_angle = 1.5838 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.3037 -E_coul = 27073.7658 E_long = -31787.3682 Press = -513.0996 -Volume = 11172.3515 ----------------- Step 1360000 ----- CPU = 14759.9593 (sec) ---------------- -TotEng = -3351.9109 KinEng = 626.1190 Temp = 290.1242 -PotEng = -3978.0299 E_bond = 0.4412 E_angle = 2.7623 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 801.8199 -E_coul = 27006.7123 E_long = -31789.7655 Press = 869.3099 -Volume = 10961.2347 ----------------- Step 1365000 ----- CPU = 14816.3380 (sec) ---------------- -TotEng = -3307.4043 KinEng = 638.2493 Temp = 295.7451 -PotEng = -3945.6537 E_bond = 0.4697 E_angle = 2.0788 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.0866 -E_coul = 27109.3652 E_long = -31790.6540 Press = 80.6579 -Volume = 10893.2776 ----------------- Step 1370000 ----- CPU = 14871.6695 (sec) ---------------- -TotEng = -3294.7371 KinEng = 642.8158 Temp = 297.8610 -PotEng = -3937.5528 E_bond = 0.9157 E_angle = 2.7963 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.3182 -E_coul = 27166.1930 E_long = -31789.7760 Press = -1174.0647 -Volume = 11118.2477 ----------------- Step 1375000 ----- CPU = 14927.9335 (sec) ---------------- -TotEng = -3296.2484 KinEng = 633.8685 Temp = 293.7151 -PotEng = -3930.1168 E_bond = 0.4858 E_angle = 2.7156 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.4561 -E_coul = 27107.6459 E_long = -31793.4203 Press = 228.1371 -Volume = 11018.0266 ----------------- Step 1380000 ----- CPU = 14982.1305 (sec) ---------------- -TotEng = -3298.0451 KinEng = 670.0135 Temp = 310.4636 -PotEng = -3968.0586 E_bond = 1.1503 E_angle = 2.7881 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.0256 -E_coul = 27043.4166 E_long = -31788.4392 Press = 300.7269 -Volume = 11090.4714 ----------------- Step 1385000 ----- CPU = 15037.2135 (sec) ---------------- -TotEng = -3239.1597 KinEng = 663.6200 Temp = 307.5011 -PotEng = -3902.7797 E_bond = 0.2580 E_angle = 3.4327 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.4510 -E_coul = 27170.1079 E_long = -31789.0293 Press = -87.9011 -Volume = 10910.7064 ----------------- Step 1390000 ----- CPU = 15092.2396 (sec) ---------------- -TotEng = -3299.2791 KinEng = 658.1826 Temp = 304.9815 -PotEng = -3957.4617 E_bond = 0.1277 E_angle = 3.8910 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.3072 -E_coul = 27064.2504 E_long = -31788.0379 Press = 244.9563 -Volume = 10960.0833 ----------------- Step 1395000 ----- CPU = 15147.7542 (sec) ---------------- -TotEng = -3222.8583 KinEng = 656.0376 Temp = 303.9876 -PotEng = -3878.8959 E_bond = 0.1238 E_angle = 3.7461 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.7134 -E_coul = 27172.4780 E_long = -31789.9572 Press = 846.0042 -Volume = 10727.7675 -adapt lambda = 0.7 q1 = -0.168 q2 = 0.042 ----------------- Step 1400000 ----- CPU = 15202.7450 (sec) ---------------- -TotEng = -3269.6812 KinEng = 647.3587 Temp = 299.9661 -PotEng = -3917.0399 E_bond = 1.9087 E_angle = 2.8773 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.5719 -E_coul = 27140.2906 E_long = -31786.6885 Press = -550.2613 -Volume = 11001.7790 ----------------- Step 1405000 ----- CPU = 15254.1717 (sec) ---------------- -TotEng = -3346.8807 KinEng = 653.2341 Temp = 302.6885 -PotEng = -4000.1148 E_bond = 0.7037 E_angle = 3.2854 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.5089 -E_coul = 27006.4108 E_long = -31791.0236 Press = 623.4440 -Volume = 10892.3807 ----------------- Step 1410000 ----- CPU = 15305.4991 (sec) ---------------- -TotEng = -3260.1744 KinEng = 669.4664 Temp = 310.2101 -PotEng = -3929.6408 E_bond = 0.0948 E_angle = 3.9410 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.1388 -E_coul = 27079.7746 E_long = -31788.5899 Press = 646.2887 -Volume = 11104.6756 ----------------- Step 1415000 ----- CPU = 15355.9174 (sec) ---------------- -TotEng = -3270.8132 KinEng = 666.7085 Temp = 308.9321 -PotEng = -3937.5217 E_bond = 1.6469 E_angle = 1.6193 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.8946 -E_coul = 27135.8132 E_long = -31789.4956 Press = -797.7315 -Volume = 11013.9841 ----------------- Step 1420000 ----- CPU = 15406.1995 (sec) ---------------- -TotEng = -3302.7831 KinEng = 676.4333 Temp = 313.4383 -PotEng = -3979.2164 E_bond = 1.9743 E_angle = 2.3670 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.1703 -E_coul = 27090.3546 E_long = -31791.0827 Press = -687.0794 -Volume = 10957.9493 ----------------- Step 1425000 ----- CPU = 15462.5426 (sec) ---------------- -TotEng = -3281.8301 KinEng = 619.7601 Temp = 287.1777 -PotEng = -3901.5902 E_bond = 0.3814 E_angle = 2.0553 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 680.5081 -E_coul = 27204.7143 E_long = -31789.2494 Press = -631.3984 -Volume = 10888.7728 ----------------- Step 1430000 ----- CPU = 15516.8079 (sec) ---------------- -TotEng = -3320.3182 KinEng = 650.8550 Temp = 301.5861 -PotEng = -3971.1732 E_bond = 0.8009 E_angle = 0.7620 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.8159 -E_coul = 27056.5002 E_long = -31789.0523 Press = -93.0277 -Volume = 11219.9092 ----------------- Step 1435000 ----- CPU = 15569.7553 (sec) ---------------- -TotEng = -3239.8807 KinEng = 633.5551 Temp = 293.5699 -PotEng = -3873.4358 E_bond = 1.4649 E_angle = 1.7433 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.4270 -E_coul = 27146.8061 E_long = -31788.8770 Press = 793.3144 -Volume = 11242.5890 ----------------- Step 1440000 ----- CPU = 15624.0299 (sec) ---------------- -TotEng = -3276.7984 KinEng = 638.3550 Temp = 295.7940 -PotEng = -3915.1534 E_bond = 0.5992 E_angle = 3.1616 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.0711 -E_coul = 27127.9896 E_long = -31790.9750 Press = 126.7113 -Volume = 11161.8241 ----------------- Step 1445000 ----- CPU = 15678.7742 (sec) ---------------- -TotEng = -3363.1190 KinEng = 630.8634 Temp = 292.3226 -PotEng = -3993.9824 E_bond = 1.4133 E_angle = 2.0890 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.8875 -E_coul = 27049.1570 E_long = -31792.5293 Press = -681.4970 -Volume = 11146.2994 ----------------- Step 1450000 ----- CPU = 15733.4282 (sec) ---------------- -TotEng = -3343.7654 KinEng = 634.4131 Temp = 293.9675 -PotEng = -3978.1785 E_bond = 0.7532 E_angle = 2.5620 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.3602 -E_coul = 27054.4603 E_long = -31791.3142 Press = 36.9465 -Volume = 10974.1857 ----------------- Step 1455000 ----- CPU = 15788.5031 (sec) ---------------- -TotEng = -3350.5305 KinEng = 628.9213 Temp = 291.4228 -PotEng = -3979.4519 E_bond = 0.3162 E_angle = 1.6727 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.2243 -E_coul = 27065.5812 E_long = -31788.2463 Press = -63.2590 -Volume = 10969.0691 ----------------- Step 1460000 ----- CPU = 15843.2838 (sec) ---------------- -TotEng = -3266.8435 KinEng = 672.2209 Temp = 311.4864 -PotEng = -3939.0644 E_bond = 0.8068 E_angle = 3.0546 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.8066 -E_coul = 27122.9118 E_long = -31787.6441 Press = -381.2844 -Volume = 11011.7387 ----------------- Step 1465000 ----- CPU = 15899.2341 (sec) ---------------- -TotEng = -3280.0231 KinEng = 653.2214 Temp = 302.6826 -PotEng = -3933.2444 E_bond = 0.3462 E_angle = 0.4914 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.1351 -E_coul = 27133.1941 E_long = -31787.4112 Press = -736.6832 -Volume = 11127.9101 ----------------- Step 1470000 ----- CPU = 15953.6735 (sec) ---------------- -TotEng = -3312.4636 KinEng = 651.0978 Temp = 301.6986 -PotEng = -3963.5613 E_bond = 1.1106 E_angle = 3.3133 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.2730 -E_coul = 27022.2917 E_long = -31787.5500 Press = 927.6845 -Volume = 10964.0544 ----------------- Step 1475000 ----- CPU = 16009.0159 (sec) ---------------- -TotEng = -3263.5507 KinEng = 647.8129 Temp = 300.1765 -PotEng = -3911.3636 E_bond = 1.4912 E_angle = 2.6568 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 673.1199 -E_coul = 27204.1926 E_long = -31792.8242 Press = -1492.5307 -Volume = 11171.4898 ----------------- Step 1480000 ----- CPU = 16061.2390 (sec) ---------------- -TotEng = -3260.1209 KinEng = 678.0353 Temp = 314.1807 -PotEng = -3938.1562 E_bond = 1.2107 E_angle = 1.9329 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.9800 -E_coul = 27100.8151 E_long = -31789.0949 Press = 958.9255 -Volume = 10647.1271 ----------------- Step 1485000 ----- CPU = 16111.3168 (sec) ---------------- -TotEng = -3349.6194 KinEng = 619.2828 Temp = 286.9566 -PotEng = -3968.9023 E_bond = 1.3829 E_angle = 1.8557 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.5568 -E_coul = 27027.8561 E_long = -31788.5538 Press = 527.6567 -Volume = 11048.2329 ----------------- Step 1490000 ----- CPU = 16160.0930 (sec) ---------------- -TotEng = -3333.7489 KinEng = 632.4927 Temp = 293.0776 -PotEng = -3966.2416 E_bond = 1.0831 E_angle = 0.4771 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.6380 -E_coul = 27033.6445 E_long = -31791.0842 Press = 1019.3466 -Volume = 10982.4433 ----------------- Step 1495000 ----- CPU = 16209.5400 (sec) ---------------- -TotEng = -3292.8415 KinEng = 642.8206 Temp = 297.8632 -PotEng = -3935.6621 E_bond = 2.3123 E_angle = 1.2462 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.0809 -E_coul = 27065.7845 E_long = -31787.0861 Press = 216.2180 -Volume = 11174.0313 -adapt lambda = 0.75 q1 = -0.18 q2 = 0.045 ----------------- Step 1500000 ----- CPU = 16258.7198 (sec) ---------------- -TotEng = -3253.8512 KinEng = 642.0039 Temp = 297.4848 -PotEng = -3895.8551 E_bond = 0.7898 E_angle = 1.8483 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.8795 -E_coul = 27161.0195 E_long = -31790.3921 Press = 100.4350 -Volume = 11183.3393 ----------------- Step 1505000 ----- CPU = 16303.2275 (sec) ---------------- -TotEng = -3372.2456 KinEng = 622.6435 Temp = 288.5138 -PotEng = -3994.8890 E_bond = 0.2947 E_angle = 0.3971 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.1355 -E_coul = 27074.6368 E_long = -31786.3532 Press = -690.9442 -Volume = 10801.7604 ----------------- Step 1510000 ----- CPU = 16350.9727 (sec) ---------------- -TotEng = -3289.5771 KinEng = 649.6323 Temp = 301.0196 -PotEng = -3939.2094 E_bond = 0.8445 E_angle = 1.9723 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.5314 -E_coul = 27068.4306 E_long = -31785.9882 Press = 742.7641 -Volume = 11048.4412 ----------------- Step 1515000 ----- CPU = 16403.2225 (sec) ---------------- -TotEng = -3391.7089 KinEng = 596.1450 Temp = 276.2352 -PotEng = -3987.8539 E_bond = 0.9053 E_angle = 2.6316 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.5806 -E_coul = 27057.9264 E_long = -31789.8979 Press = -210.8323 -Volume = 10921.1315 ----------------- Step 1520000 ----- CPU = 16455.3199 (sec) ---------------- -TotEng = -3295.8478 KinEng = 644.7565 Temp = 298.7603 -PotEng = -3940.6043 E_bond = 0.6540 E_angle = 1.7050 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.0133 -E_coul = 27126.4924 E_long = -31790.4690 Press = -702.4609 -Volume = 11194.0331 ----------------- Step 1525000 ----- CPU = 16509.7985 (sec) ---------------- -TotEng = -3287.6453 KinEng = 663.7507 Temp = 307.5616 -PotEng = -3951.3960 E_bond = 2.0209 E_angle = 1.0455 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.0651 -E_coul = 27073.7163 E_long = -31790.2439 Press = 582.4588 -Volume = 10913.6111 ----------------- Step 1530000 ----- CPU = 16565.1297 (sec) ---------------- -TotEng = -3306.8587 KinEng = 691.3843 Temp = 320.3661 -PotEng = -3998.2429 E_bond = 1.2656 E_angle = 1.8074 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.4976 -E_coul = 27021.4672 E_long = -31788.2807 Press = 328.6464 -Volume = 10898.2857 ----------------- Step 1535000 ----- CPU = 16619.8402 (sec) ---------------- -TotEng = -3315.6627 KinEng = 652.4577 Temp = 302.3288 -PotEng = -3968.1204 E_bond = 1.4846 E_angle = 1.9827 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.9305 -E_coul = 27084.5440 E_long = -31788.0622 Press = 72.9274 -Volume = 10911.6507 ----------------- Step 1540000 ----- CPU = 16674.0322 (sec) ---------------- -TotEng = -3392.0238 KinEng = 627.5269 Temp = 290.7766 -PotEng = -4019.5508 E_bond = 1.1971 E_angle = 2.0675 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.4174 -E_coul = 27007.9088 E_long = -31790.1416 Press = -280.6430 -Volume = 11057.3044 ----------------- Step 1545000 ----- CPU = 16729.5434 (sec) ---------------- -TotEng = -3324.4160 KinEng = 632.3369 Temp = 293.0054 -PotEng = -3956.7529 E_bond = 0.4654 E_angle = 2.7653 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.9396 -E_coul = 27100.8028 E_long = -31790.7261 Press = -398.7744 -Volume = 10967.8646 ----------------- Step 1550000 ----- CPU = 16785.7000 (sec) ---------------- -TotEng = -3303.9838 KinEng = 652.7684 Temp = 302.4728 -PotEng = -3956.7522 E_bond = 0.7640 E_angle = 3.5934 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.1919 -E_coul = 27095.7623 E_long = -31791.0637 Press = -210.2118 -Volume = 10902.6009 ----------------- Step 1555000 ----- CPU = 16840.6550 (sec) ---------------- -TotEng = -3352.8875 KinEng = 607.7330 Temp = 281.6047 -PotEng = -3960.6205 E_bond = 0.7187 E_angle = 1.0299 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.3344 -E_coul = 27108.1226 E_long = -31786.8261 Press = -405.9740 -Volume = 10962.7913 ----------------- Step 1560000 ----- CPU = 16894.7405 (sec) ---------------- -TotEng = -3296.2056 KinEng = 650.1550 Temp = 301.2618 -PotEng = -3946.3606 E_bond = 1.1749 E_angle = 0.7320 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.5040 -E_coul = 27129.5792 E_long = -31788.3508 Press = -967.5566 -Volume = 11306.8648 ----------------- Step 1565000 ----- CPU = 16949.3428 (sec) ---------------- -TotEng = -3303.2815 KinEng = 636.6341 Temp = 294.9966 -PotEng = -3939.9157 E_bond = 0.3645 E_angle = 1.1484 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.2246 -E_coul = 27134.8280 E_long = -31790.4812 Press = -607.3587 -Volume = 11224.5961 ----------------- Step 1570000 ----- CPU = 17004.8970 (sec) ---------------- -TotEng = -3335.8073 KinEng = 630.1817 Temp = 292.0068 -PotEng = -3965.9890 E_bond = 0.9466 E_angle = 2.6699 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.0401 -E_coul = 27093.6645 E_long = -31789.3101 Press = -230.4578 -Volume = 10777.2797 ----------------- Step 1575000 ----- CPU = 17060.9257 (sec) ---------------- -TotEng = -3249.1458 KinEng = 634.5604 Temp = 294.0357 -PotEng = -3883.7062 E_bond = 2.3473 E_angle = 1.2997 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.4905 -E_coul = 27209.5952 E_long = -31791.4388 Press = -275.1468 -Volume = 10729.8234 ----------------- Step 1580000 ----- CPU = 17116.3898 (sec) ---------------- -TotEng = -3301.1768 KinEng = 667.1705 Temp = 309.1462 -PotEng = -3968.3473 E_bond = 0.7364 E_angle = 1.6666 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.1033 -E_coul = 27100.8210 E_long = -31789.6745 Press = -760.9792 -Volume = 10940.2534 ----------------- Step 1585000 ----- CPU = 17171.3206 (sec) ---------------- -TotEng = -3318.1284 KinEng = 657.8794 Temp = 304.8410 -PotEng = -3976.0077 E_bond = 1.8089 E_angle = 1.5036 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.4638 -E_coul = 27032.8795 E_long = -31789.6635 Press = 158.5110 -Volume = 11102.1394 ----------------- Step 1590000 ----- CPU = 17227.0185 (sec) ---------------- -TotEng = -3323.0564 KinEng = 610.8538 Temp = 283.0508 -PotEng = -3933.9103 E_bond = 1.0360 E_angle = 3.6069 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.1021 -E_coul = 27118.6653 E_long = -31787.3205 Press = 44.7839 -Volume = 10852.4126 ----------------- Step 1595000 ----- CPU = 17282.9571 (sec) ---------------- -TotEng = -3320.9120 KinEng = 670.5533 Temp = 310.7137 -PotEng = -3991.4653 E_bond = 0.4064 E_angle = 1.7033 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.2682 -E_coul = 27022.3304 E_long = -31791.1736 Press = 353.2450 -Volume = 11077.3378 -adapt lambda = 0.8 q1 = -0.192 q2 = 0.048 ----------------- Step 1600000 ----- CPU = 17338.1295 (sec) ---------------- -TotEng = -3303.0326 KinEng = 624.3769 Temp = 289.3170 -PotEng = -3927.4095 E_bond = 0.2883 E_angle = 0.9315 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 674.6005 -E_coul = 27186.4156 E_long = -31789.6454 Press = -1040.2919 -Volume = 10950.0010 ----------------- Step 1605000 ----- CPU = 17390.4656 (sec) ---------------- -TotEng = -3265.5144 KinEng = 644.5009 Temp = 298.6419 -PotEng = -3910.0153 E_bond = 1.2008 E_angle = 1.5265 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.8617 -E_coul = 27128.0530 E_long = -31791.6573 Press = 105.1460 -Volume = 11082.9724 ----------------- Step 1610000 ----- CPU = 17442.4388 (sec) ---------------- -TotEng = -3293.4260 KinEng = 641.1701 Temp = 297.0984 -PotEng = -3934.5961 E_bond = 1.0614 E_angle = 2.1567 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.9696 -E_coul = 27146.8926 E_long = -31790.6764 Press = -863.1100 -Volume = 11036.5895 ----------------- Step 1615000 ----- CPU = 17494.0378 (sec) ---------------- -TotEng = -3276.8602 KinEng = 642.8089 Temp = 297.8578 -PotEng = -3919.6691 E_bond = 0.5514 E_angle = 1.2419 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.8993 -E_coul = 27185.0123 E_long = -31789.3740 Press = -915.2552 -Volume = 10951.3068 ----------------- Step 1620000 ----- CPU = 17545.8231 (sec) ---------------- -TotEng = -3303.8230 KinEng = 668.3637 Temp = 309.6991 -PotEng = -3972.1868 E_bond = 1.0241 E_angle = 2.8265 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.5279 -E_coul = 27054.1464 E_long = -31785.7116 Press = 70.4596 -Volume = 10949.7138 ----------------- Step 1625000 ----- CPU = 17601.5739 (sec) ---------------- -TotEng = -3385.5344 KinEng = 628.7590 Temp = 291.3475 -PotEng = -4014.2933 E_bond = 0.6037 E_angle = 2.3890 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.1461 -E_coul = 27007.2835 E_long = -31789.7157 Press = 17.3643 -Volume = 10852.1989 ----------------- Step 1630000 ----- CPU = 17657.8019 (sec) ---------------- -TotEng = -3315.0981 KinEng = 648.3522 Temp = 300.4264 -PotEng = -3963.4503 E_bond = 0.1057 E_angle = 2.9770 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 662.4923 -E_coul = 27161.1549 E_long = -31790.1802 Press = -1215.6415 -Volume = 10713.9151 ----------------- Step 1635000 ----- CPU = 17714.6520 (sec) ---------------- -TotEng = -3324.8871 KinEng = 624.2545 Temp = 289.2603 -PotEng = -3949.1416 E_bond = 0.1624 E_angle = 1.8214 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.2117 -E_coul = 27110.5025 E_long = -31788.8397 Press = -268.6045 -Volume = 10941.9701 ----------------- Step 1640000 ----- CPU = 17770.1843 (sec) ---------------- -TotEng = -3256.6091 KinEng = 659.9757 Temp = 305.8124 -PotEng = -3916.5849 E_bond = 0.5332 E_angle = 3.0408 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.9036 -E_coul = 27121.2349 E_long = -31790.2973 Press = 721.5419 -Volume = 10848.7590 ----------------- Step 1645000 ----- CPU = 17825.4385 (sec) ---------------- -TotEng = -3313.6401 KinEng = 639.1534 Temp = 296.1640 -PotEng = -3952.7935 E_bond = 0.2392 E_angle = 0.9102 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 663.3339 -E_coul = 27171.2158 E_long = -31788.4927 Press = -1268.4725 -Volume = 10844.7002 ----------------- Step 1650000 ----- CPU = 17881.1399 (sec) ---------------- -TotEng = -3312.3745 KinEng = 654.7741 Temp = 303.4021 -PotEng = -3967.1486 E_bond = 0.6436 E_angle = 3.3416 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.6340 -E_coul = 27032.6599 E_long = -31789.4277 Press = 875.7902 -Volume = 11032.3536 ----------------- Step 1655000 ----- CPU = 17936.4414 (sec) ---------------- -TotEng = -3330.8471 KinEng = 629.5925 Temp = 291.7337 -PotEng = -3960.4395 E_bond = 0.6680 E_angle = 2.9641 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.9580 -E_coul = 27141.1893 E_long = -31789.2189 Press = -1508.2826 -Volume = 11298.0290 ----------------- Step 1660000 ----- CPU = 17993.5054 (sec) ---------------- -TotEng = -3295.5993 KinEng = 630.3232 Temp = 292.0723 -PotEng = -3925.9225 E_bond = 0.8775 E_angle = 2.1398 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 674.0031 -E_coul = 27185.0757 E_long = -31788.0186 Press = -1000.1809 -Volume = 10842.0865 ----------------- Step 1665000 ----- CPU = 18050.4756 (sec) ---------------- -TotEng = -3233.4566 KinEng = 655.1262 Temp = 303.5653 -PotEng = -3888.5828 E_bond = 0.1933 E_angle = 0.4630 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.2934 -E_coul = 27174.8475 E_long = -31787.3800 Press = -400.1345 -Volume = 11263.8701 ----------------- Step 1670000 ----- CPU = 18106.1004 (sec) ---------------- -TotEng = -3319.4982 KinEng = 653.6310 Temp = 302.8724 -PotEng = -3973.1292 E_bond = 1.1906 E_angle = 2.1694 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 802.8856 -E_coul = 27008.0955 E_long = -31787.4703 Press = 914.3637 -Volume = 11006.6393 ----------------- Step 1675000 ----- CPU = 18161.5997 (sec) ---------------- -TotEng = -3356.3150 KinEng = 636.3901 Temp = 294.8835 -PotEng = -3992.7050 E_bond = 0.2840 E_angle = 1.4087 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.3173 -E_coul = 27071.8004 E_long = -31792.5155 Press = -487.4267 -Volume = 10868.1428 ----------------- Step 1680000 ----- CPU = 18217.3760 (sec) ---------------- -TotEng = -3298.3425 KinEng = 627.4718 Temp = 290.7511 -PotEng = -3925.8143 E_bond = 0.2323 E_angle = 0.8393 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.9037 -E_coul = 27110.4432 E_long = -31790.2328 Press = 402.1736 -Volume = 11031.5757 ----------------- Step 1685000 ----- CPU = 18273.6302 (sec) ---------------- -TotEng = -3275.5733 KinEng = 620.5016 Temp = 287.5213 -PotEng = -3896.0749 E_bond = 1.2279 E_angle = 1.3722 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.8388 -E_coul = 27160.2982 E_long = -31789.8119 Press = 94.1338 -Volume = 10992.9329 ----------------- Step 1690000 ----- CPU = 18328.5574 (sec) ---------------- -TotEng = -3281.8567 KinEng = 623.0013 Temp = 288.6796 -PotEng = -3904.8580 E_bond = 0.7234 E_angle = 0.7733 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.9739 -E_coul = 27106.6660 E_long = -31788.9947 Press = 600.3756 -Volume = 11186.4778 ----------------- Step 1695000 ----- CPU = 18384.2774 (sec) ---------------- -TotEng = -3321.5748 KinEng = 620.3757 Temp = 287.4629 -PotEng = -3941.9505 E_bond = 0.6533 E_angle = 0.4666 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.2169 -E_coul = 27140.1791 E_long = -31787.4664 Press = -955.2626 -Volume = 11100.9973 -adapt lambda = 0.85 q1 = -0.204 q2 = 0.051 ----------------- Step 1700000 ----- CPU = 18439.6503 (sec) ---------------- -TotEng = -3312.7003 KinEng = 646.9779 Temp = 299.7896 -PotEng = -3959.6782 E_bond = 0.6906 E_angle = 1.3606 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.0208 -E_coul = 27135.7167 E_long = -31786.4669 Press = -1129.7569 -Volume = 10958.1156 ----------------- Step 1705000 ----- CPU = 18491.7699 (sec) ---------------- -TotEng = -3323.8285 KinEng = 657.2653 Temp = 304.5565 -PotEng = -3981.0938 E_bond = 2.0704 E_angle = 1.1671 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 829.2906 -E_coul = 26977.1288 E_long = -31790.7508 Press = 1446.2015 -Volume = 10882.6129 ----------------- Step 1710000 ----- CPU = 18543.7425 (sec) ---------------- -TotEng = -3274.4148 KinEng = 676.8169 Temp = 313.6161 -PotEng = -3951.2318 E_bond = 1.1252 E_angle = 2.4424 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.4001 -E_coul = 27116.6674 E_long = -31788.8668 Press = 146.3964 -Volume = 10774.0321 ----------------- Step 1715000 ----- CPU = 18595.5511 (sec) ---------------- -TotEng = -3252.1210 KinEng = 668.3197 Temp = 309.6788 -PotEng = -3920.4407 E_bond = 1.9323 E_angle = 0.4069 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.4358 -E_coul = 27172.3130 E_long = -31793.5287 Press = -628.3011 -Volume = 10932.2719 ----------------- Step 1720000 ----- CPU = 18646.5833 (sec) ---------------- -TotEng = -3242.8527 KinEng = 669.9983 Temp = 310.4565 -PotEng = -3912.8510 E_bond = 0.1476 E_angle = 1.3900 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 681.4080 -E_coul = 27193.1396 E_long = -31788.9362 Press = -674.8252 -Volume = 10961.5179 ----------------- Step 1725000 ----- CPU = 18702.7723 (sec) ---------------- -TotEng = -3322.3053 KinEng = 655.2988 Temp = 303.6453 -PotEng = -3977.6041 E_bond = 0.8730 E_angle = 1.8536 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.0647 -E_coul = 27117.9082 E_long = -31792.3036 Press = -1388.2678 -Volume = 11060.6816 ----------------- Step 1730000 ----- CPU = 18757.4833 (sec) ---------------- -TotEng = -3306.1807 KinEng = 679.2604 Temp = 314.7483 -PotEng = -3985.4411 E_bond = 0.7739 E_angle = 1.7266 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.9302 -E_coul = 27060.2346 E_long = -31792.1063 Press = -138.0348 -Volume = 11033.6818 ----------------- Step 1735000 ----- CPU = 18811.7688 (sec) ---------------- -TotEng = -3359.6968 KinEng = 613.3346 Temp = 284.2003 -PotEng = -3973.0314 E_bond = 1.0144 E_angle = 2.6050 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.6328 -E_coul = 27039.5613 E_long = -31792.8448 Press = 354.0577 -Volume = 10917.8080 ----------------- Step 1740000 ----- CPU = 18867.6873 (sec) ---------------- -TotEng = -3388.7493 KinEng = 605.8861 Temp = 280.7489 -PotEng = -3994.6354 E_bond = 1.0143 E_angle = 1.1683 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.9289 -E_coul = 27099.0210 E_long = -31791.7680 Press = -1296.7103 -Volume = 10870.7228 ----------------- Step 1745000 ----- CPU = 18923.9518 (sec) ---------------- -TotEng = -3327.1935 KinEng = 644.9392 Temp = 298.8450 -PotEng = -3972.1327 E_bond = 1.6627 E_angle = 0.6670 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.2742 -E_coul = 27093.2079 E_long = -31789.9446 Press = -679.6611 -Volume = 11114.1692 ----------------- Step 1750000 ----- CPU = 18980.0122 (sec) ---------------- -TotEng = -3347.1385 KinEng = 645.6972 Temp = 299.1962 -PotEng = -3992.8357 E_bond = 0.7850 E_angle = 1.7390 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.9456 -E_coul = 27029.8443 E_long = -31790.1497 Press = 341.8915 -Volume = 10954.4278 ----------------- Step 1755000 ----- CPU = 19036.1503 (sec) ---------------- -TotEng = -3276.6502 KinEng = 615.9618 Temp = 285.4177 -PotEng = -3892.6120 E_bond = 0.7271 E_angle = 1.4203 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.5495 -E_coul = 27187.0733 E_long = -31790.3821 Press = -872.2269 -Volume = 11257.3959 ----------------- Step 1760000 ----- CPU = 19092.1533 (sec) ---------------- -TotEng = -3297.6987 KinEng = 657.6338 Temp = 304.7272 -PotEng = -3955.3325 E_bond = 1.1294 E_angle = 1.5802 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.6528 -E_coul = 27088.9945 E_long = -31792.6895 Press = 71.5447 -Volume = 10928.9075 ----------------- Step 1765000 ----- CPU = 19148.4213 (sec) ---------------- -TotEng = -3290.0237 KinEng = 644.4052 Temp = 298.5975 -PotEng = -3934.4289 E_bond = 0.5426 E_angle = 1.1324 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.9828 -E_coul = 27131.1621 E_long = -31791.2488 Press = -98.9588 -Volume = 10815.6210 ----------------- Step 1770000 ----- CPU = 19205.5351 (sec) ---------------- -TotEng = -3329.4771 KinEng = 624.5322 Temp = 289.3890 -PotEng = -3954.0093 E_bond = 1.9477 E_angle = 0.6948 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.5080 -E_coul = 27068.6449 E_long = -31792.8048 Press = 753.0106 -Volume = 10806.7154 ----------------- Step 1775000 ----- CPU = 19262.6776 (sec) ---------------- -TotEng = -3274.6621 KinEng = 648.4586 Temp = 300.4757 -PotEng = -3923.1207 E_bond = 2.6352 E_angle = 1.0950 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.4640 -E_coul = 27082.3006 E_long = -31789.6154 Press = 723.8419 -Volume = 11264.8485 ----------------- Step 1780000 ----- CPU = 19318.1924 (sec) ---------------- -TotEng = -3266.3319 KinEng = 653.8646 Temp = 302.9807 -PotEng = -3920.1965 E_bond = 1.3937 E_angle = 0.8417 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.2531 -E_coul = 27112.6162 E_long = -31791.3012 Press = 906.5383 -Volume = 10712.4829 ----------------- Step 1785000 ----- CPU = 19373.7639 (sec) ---------------- -TotEng = -3378.2152 KinEng = 637.2503 Temp = 295.2821 -PotEng = -4015.4655 E_bond = 1.8033 E_angle = 0.9244 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.7222 -E_coul = 27016.0261 E_long = -31791.9414 Press = 157.3787 -Volume = 10752.5320 ----------------- Step 1790000 ----- CPU = 19429.5490 (sec) ---------------- -TotEng = -3322.5138 KinEng = 640.0304 Temp = 296.5703 -PotEng = -3962.5442 E_bond = 0.6957 E_angle = 1.2998 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.4697 -E_coul = 27069.2562 E_long = -31790.2656 Press = 339.0503 -Volume = 10868.4749 ----------------- Step 1795000 ----- CPU = 19484.8691 (sec) ---------------- -TotEng = -3336.6766 KinEng = 608.1201 Temp = 281.7841 -PotEng = -3944.7967 E_bond = 1.6059 E_angle = 0.6585 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.4665 -E_coul = 27090.4087 E_long = -31788.9362 Press = 117.6091 -Volume = 10988.8150 -adapt lambda = 0.9 q1 = -0.216 q2 = 0.054 ----------------- Step 1800000 ----- CPU = 19541.5216 (sec) ---------------- -TotEng = -3322.2883 KinEng = 644.8187 Temp = 298.7891 -PotEng = -3967.1070 E_bond = 2.2502 E_angle = 1.1726 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.6611 -E_coul = 27091.6190 E_long = -31789.8099 Press = -575.4668 -Volume = 11192.0938 ----------------- Step 1805000 ----- CPU = 19592.8001 (sec) ---------------- -TotEng = -3331.5572 KinEng = 675.4762 Temp = 312.9949 -PotEng = -4007.0335 E_bond = 1.2132 E_angle = 1.8211 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.3254 -E_coul = 27009.5371 E_long = -31789.9303 Press = 265.2244 -Volume = 10989.0978 ----------------- Step 1810000 ----- CPU = 19643.7384 (sec) ---------------- -TotEng = -3293.5318 KinEng = 630.8199 Temp = 292.3025 -PotEng = -3924.3517 E_bond = 1.6906 E_angle = 1.5631 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.0141 -E_coul = 27163.6752 E_long = -31793.2946 Press = -334.5147 -Volume = 10926.6733 ----------------- Step 1815000 ----- CPU = 19696.2953 (sec) ---------------- -TotEng = -3325.0610 KinEng = 665.0723 Temp = 308.1740 -PotEng = -3990.1333 E_bond = 2.2613 E_angle = 1.0775 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 806.7987 -E_coul = 26994.2884 E_long = -31794.5592 Press = 995.4849 -Volume = 10916.2575 ----------------- Step 1820000 ----- CPU = 19748.0418 (sec) ---------------- -TotEng = -3282.2190 KinEng = 669.3295 Temp = 310.1467 -PotEng = -3951.5486 E_bond = 2.5296 E_angle = 0.9864 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.8659 -E_coul = 27087.9483 E_long = -31789.8787 Press = 198.3388 -Volume = 10956.1872 ----------------- Step 1825000 ----- CPU = 19803.0806 (sec) ---------------- -TotEng = -3306.3932 KinEng = 629.5901 Temp = 291.7326 -PotEng = -3935.9832 E_bond = 1.3028 E_angle = 1.4050 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.1585 -E_coul = 27151.8287 E_long = -31791.6783 Press = -649.0493 -Volume = 10984.7713 ----------------- Step 1830000 ----- CPU = 19857.2529 (sec) ---------------- -TotEng = -3297.6912 KinEng = 625.6081 Temp = 289.8875 -PotEng = -3923.2994 E_bond = 2.4514 E_angle = 2.3919 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.7543 -E_coul = 27147.6452 E_long = -31788.5422 Press = -679.0393 -Volume = 11145.8662 ----------------- Step 1835000 ----- CPU = 19913.7669 (sec) ---------------- -TotEng = -3258.5376 KinEng = 665.3241 Temp = 308.2907 -PotEng = -3923.8617 E_bond = 0.3735 E_angle = 2.0892 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.8099 -E_coul = 27148.7783 E_long = -31790.9126 Press = -367.6958 -Volume = 11062.9408 ----------------- Step 1840000 ----- CPU = 19968.5971 (sec) ---------------- -TotEng = -3372.2423 KinEng = 628.3054 Temp = 291.1374 -PotEng = -4000.5477 E_bond = 1.5446 E_angle = 1.6138 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.4700 -E_coul = 27076.3758 E_long = -31791.5518 Press = -1674.1737 -Volume = 11210.8184 ----------------- Step 1845000 ----- CPU = 20024.1544 (sec) ---------------- -TotEng = -3311.3068 KinEng = 631.1882 Temp = 292.4731 -PotEng = -3942.4950 E_bond = 2.3151 E_angle = 2.4487 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.6270 -E_coul = 27093.5772 E_long = -31790.4630 Press = 555.3846 -Volume = 10745.3857 ----------------- Step 1850000 ----- CPU = 20077.9773 (sec) ---------------- -TotEng = -3255.0581 KinEng = 632.0383 Temp = 292.8671 -PotEng = -3887.0964 E_bond = 2.7011 E_angle = 3.1860 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.0016 -E_coul = 27195.7282 E_long = -31791.7133 Press = 46.7816 -Volume = 10793.5876 ----------------- Step 1855000 ----- CPU = 20133.1110 (sec) ---------------- -TotEng = -3228.0813 KinEng = 700.9227 Temp = 324.7860 -PotEng = -3929.0041 E_bond = 2.3448 E_angle = 1.2971 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.0898 -E_coul = 27143.5019 E_long = -31791.2377 Press = -217.8837 -Volume = 10981.3532 ----------------- Step 1860000 ----- CPU = 20188.7952 (sec) ---------------- -TotEng = -3305.5454 KinEng = 656.4649 Temp = 304.1856 -PotEng = -3962.0102 E_bond = 0.1528 E_angle = 2.0725 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.7038 -E_coul = 27080.4405 E_long = -31792.3797 Press = -233.5903 -Volume = 11335.9596 ----------------- Step 1865000 ----- CPU = 20244.4898 (sec) ---------------- -TotEng = -3309.8912 KinEng = 617.3538 Temp = 286.0627 -PotEng = -3927.2451 E_bond = 1.9476 E_angle = 0.5019 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.1526 -E_coul = 27091.6185 E_long = -31790.4656 Press = 1081.0827 -Volume = 10906.8730 ----------------- Step 1870000 ----- CPU = 20299.4377 (sec) ---------------- -TotEng = -3291.6042 KinEng = 644.7552 Temp = 298.7597 -PotEng = -3936.3594 E_bond = 2.6103 E_angle = 2.2048 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.2250 -E_coul = 27158.0482 E_long = -31790.4478 Press = -764.6782 -Volume = 10932.2823 ----------------- Step 1875000 ----- CPU = 20355.0494 (sec) ---------------- -TotEng = -3286.1040 KinEng = 639.5459 Temp = 296.3458 -PotEng = -3925.6499 E_bond = 1.1864 E_angle = 0.6467 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.7828 -E_coul = 27109.1453 E_long = -31788.4111 Press = 554.2202 -Volume = 10934.5660 ----------------- Step 1880000 ----- CPU = 20410.4133 (sec) ---------------- -TotEng = -3349.3301 KinEng = 678.7482 Temp = 314.5110 -PotEng = -4028.0783 E_bond = 2.4430 E_angle = 1.4514 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.7600 -E_coul = 27000.0443 E_long = -31791.7769 Press = -180.9213 -Volume = 10814.8313 ----------------- Step 1885000 ----- CPU = 20467.6292 (sec) ---------------- -TotEng = -3314.6077 KinEng = 635.0932 Temp = 294.2826 -PotEng = -3949.7009 E_bond = 1.3870 E_angle = 0.6834 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.7500 -E_coul = 27080.7758 E_long = -31789.2971 Press = -320.0504 -Volume = 11317.6137 ----------------- Step 1890000 ----- CPU = 20521.7292 (sec) ---------------- -TotEng = -3359.1960 KinEng = 637.5678 Temp = 295.4293 -PotEng = -3996.7639 E_bond = 1.6420 E_angle = 0.6679 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 810.6354 -E_coul = 26980.1417 E_long = -31789.8509 Press = 1102.6032 -Volume = 10822.5687 ----------------- Step 1895000 ----- CPU = 20570.3182 (sec) ---------------- -TotEng = -3285.3876 KinEng = 660.1217 Temp = 305.8800 -PotEng = -3945.5093 E_bond = 1.6829 E_angle = 3.1903 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.9204 -E_coul = 27093.8635 E_long = -31791.1664 Press = 196.3861 -Volume = 10878.7510 -adapt lambda = 0.95 q1 = -0.228 q2 = 0.057 ----------------- Step 1900000 ----- CPU = 20618.1479 (sec) ---------------- -TotEng = -3362.4808 KinEng = 647.9959 Temp = 300.2613 -PotEng = -4010.4768 E_bond = 1.2736 E_angle = 1.7170 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.1522 -E_coul = 26972.3320 E_long = -31790.9516 Press = 766.1969 -Volume = 10997.4042 ----------------- Step 1905000 ----- CPU = 20663.3110 (sec) ---------------- -TotEng = -3306.9838 KinEng = 629.6032 Temp = 291.7387 -PotEng = -3936.5870 E_bond = 0.3018 E_angle = 1.5258 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 822.2542 -E_coul = 27030.0757 E_long = -31790.7446 Press = 1726.0859 -Volume = 10974.1449 ----------------- Step 1910000 ----- CPU = 20707.0278 (sec) ---------------- -TotEng = -3287.2838 KinEng = 631.4419 Temp = 292.5907 -PotEng = -3918.7257 E_bond = 1.3295 E_angle = 1.1139 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.9863 -E_coul = 27181.9938 E_long = -31794.1491 Press = -920.1722 -Volume = 11135.4953 ----------------- Step 1915000 ----- CPU = 20750.1742 (sec) ---------------- -TotEng = -3352.6030 KinEng = 650.8655 Temp = 301.5910 -PotEng = -4003.4686 E_bond = 0.5061 E_angle = 1.3567 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.8934 -E_coul = 27030.9060 E_long = -31791.1307 Press = 26.3380 -Volume = 10850.7227 ----------------- Step 1920000 ----- CPU = 20795.4614 (sec) ---------------- -TotEng = -3326.4242 KinEng = 623.6691 Temp = 288.9890 -PotEng = -3950.0932 E_bond = 1.8228 E_angle = 1.0279 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.4775 -E_coul = 27128.2318 E_long = -31790.6533 Press = -763.5272 -Volume = 10833.5817 ----------------- Step 1925000 ----- CPU = 20846.1453 (sec) ---------------- -TotEng = -3327.6005 KinEng = 640.4038 Temp = 296.7434 -PotEng = -3968.0043 E_bond = 2.5733 E_angle = 1.6854 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 809.0067 -E_coul = 27009.8061 E_long = -31791.0758 Press = 1748.7126 -Volume = 10690.5979 ----------------- Step 1930000 ----- CPU = 20900.9170 (sec) ---------------- -TotEng = -3302.7293 KinEng = 661.4599 Temp = 306.5001 -PotEng = -3964.1892 E_bond = 2.0007 E_angle = 2.2530 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.9477 -E_coul = 27046.0816 E_long = -31789.4721 Press = 454.3769 -Volume = 11026.6120 ----------------- Step 1935000 ----- CPU = 20954.3279 (sec) ---------------- -TotEng = -3296.8627 KinEng = 666.8006 Temp = 308.9748 -PotEng = -3963.6633 E_bond = 0.5899 E_angle = 2.6004 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.2467 -E_coul = 27130.6974 E_long = -31792.7977 Press = -982.2903 -Volume = 11021.2084 ----------------- Step 1940000 ----- CPU = 21010.1625 (sec) ---------------- -TotEng = -3305.9536 KinEng = 664.3945 Temp = 307.8599 -PotEng = -3970.3480 E_bond = 0.7778 E_angle = 1.8617 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.3457 -E_coul = 27088.6582 E_long = -31792.9914 Press = -196.4438 -Volume = 10934.9429 ----------------- Step 1945000 ----- CPU = 21065.0258 (sec) ---------------- -TotEng = -3231.1973 KinEng = 670.3186 Temp = 310.6050 -PotEng = -3901.5158 E_bond = 0.8548 E_angle = 1.9385 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.4762 -E_coul = 27174.5381 E_long = -31791.3234 Press = 151.6923 -Volume = 10766.4451 ----------------- Step 1950000 ----- CPU = 21120.5029 (sec) ---------------- -TotEng = -3380.7645 KinEng = 619.8127 Temp = 287.2021 -PotEng = -4000.5772 E_bond = 2.2258 E_angle = 3.0281 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.4905 -E_coul = 27007.2287 E_long = -31787.5503 Press = 284.0721 -Volume = 10858.0334 ----------------- Step 1955000 ----- CPU = 21176.8812 (sec) ---------------- -TotEng = -3285.9462 KinEng = 672.1361 Temp = 311.4471 -PotEng = -3958.0823 E_bond = 1.5151 E_angle = 1.4947 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 671.4918 -E_coul = 27155.9675 E_long = -31788.5513 Press = -1205.8872 -Volume = 10956.1558 ----------------- Step 1960000 ----- CPU = 21231.1251 (sec) ---------------- -TotEng = -3379.6935 KinEng = 647.8527 Temp = 300.1950 -PotEng = -4027.5462 E_bond = 0.4463 E_angle = 1.2530 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 839.3072 -E_coul = 26924.9339 E_long = -31793.4866 Press = 1192.2753 -Volume = 11064.9333 ----------------- Step 1965000 ----- CPU = 21284.8177 (sec) ---------------- -TotEng = -3302.5080 KinEng = 665.0739 Temp = 308.1747 -PotEng = -3967.5819 E_bond = 0.8154 E_angle = 1.8899 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.5320 -E_coul = 27118.5190 E_long = -31791.3381 Press = -387.5765 -Volume = 10685.9394 ----------------- Step 1970000 ----- CPU = 21339.4852 (sec) ---------------- -TotEng = -3310.6777 KinEng = 645.2407 Temp = 298.9846 -PotEng = -3955.9184 E_bond = 0.9583 E_angle = 1.7708 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.8729 -E_coul = 27027.3538 E_long = -31791.8742 Press = 1721.5893 -Volume = 10838.1513 ----------------- Step 1975000 ----- CPU = 21394.4296 (sec) ---------------- -TotEng = -3293.8396 KinEng = 626.2409 Temp = 290.1807 -PotEng = -3920.0805 E_bond = 2.3576 E_angle = 1.1591 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.0276 -E_coul = 27120.6063 E_long = -31790.2310 Press = 355.8617 -Volume = 11018.1056 ----------------- Step 1980000 ----- CPU = 21443.9753 (sec) ---------------- -TotEng = -3300.3645 KinEng = 641.3931 Temp = 297.2018 -PotEng = -3941.7577 E_bond = 1.6449 E_angle = 1.4160 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.1227 -E_coul = 27088.7628 E_long = -31789.7041 Press = 475.5298 -Volume = 11011.3058 ----------------- Step 1985000 ----- CPU = 21498.8690 (sec) ---------------- -TotEng = -3311.5709 KinEng = 653.2603 Temp = 302.7007 -PotEng = -3964.8312 E_bond = 1.0840 E_angle = 1.5903 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.4697 -E_coul = 27042.8036 E_long = -31791.7788 Press = 839.8090 -Volume = 10876.5021 ----------------- Step 1990000 ----- CPU = 21550.3603 (sec) ---------------- -TotEng = -3294.9736 KinEng = 661.1827 Temp = 306.3717 -PotEng = -3956.1562 E_bond = 0.7249 E_angle = 1.7686 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.2246 -E_coul = 27046.5113 E_long = -31791.3855 Press = 598.7694 -Volume = 11098.6755 ----------------- Step 1995000 ----- CPU = 21605.2076 (sec) ---------------- -TotEng = -3304.1568 KinEng = 656.7897 Temp = 304.3361 -PotEng = -3960.9466 E_bond = 0.8095 E_angle = 1.3723 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 803.3227 -E_coul = 27024.8726 E_long = -31791.3235 Press = 1007.3072 -Volume = 11109.8619 -adapt lambda = 1 q1 = -0.24 q2 = 0.06 ----------------- Step 2000000 ----- CPU = 21659.6557 (sec) ---------------- -TotEng = -3266.6707 KinEng = 643.9110 Temp = 298.3685 -PotEng = -3910.5817 E_bond = 0.6121 E_angle = 0.9900 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 680.2896 -E_coul = 27197.9879 E_long = -31790.4612 Press = -864.6034 -Volume = 11142.0630 -Loop time of 21659.7 on 8 procs for 2000000 steps with 1085 atoms +Per MPI rank memory allocation (min/avg/max) = 12.16 | 12.17 | 12.18 Mbytes +Step TotEng KinEng PotEng E_vdwl E_coul E_long Temp Press Density v_lambda v_q1 v_q2 + 0 -3234.7709 663.02311 -3897.794 742.089 27095.239 -31735.545 307.22446 699.17165 0.98804377 0 -0 0 + 5000 -3289.0224 631.33682 -3920.3592 731.99995 27081.876 -31734.814 292.54202 -179.44137 0.99284002 0.0025 -0.0006 0.00015 + 10000 -3299.1847 676.16148 -3975.3462 708.59345 27050.107 -31734.496 313.31238 -518.83651 0.99067088 0.005 -0.0012 0.0003 + 15000 -3302.2326 642.06473 -3944.2973 725.78424 27062.847 -31733.405 297.513 -508.19421 0.98063265 0.0075 -0.0018 0.00045 + 20000 -3296.4091 644.34799 -3940.7571 742.59645 27053.208 -31737.038 298.57099 116.68509 0.99271503 0.01 -0.0024 0.0006 + 25000 -3329.7456 639.23547 -3968.9811 783.76339 26982.097 -31735.383 296.20201 496.16152 0.97684075 0.0125 -0.003 0.00075 + 30000 -3290.8879 622.28019 -3913.1681 761.24177 27062.793 -31737.656 288.34545 1324.9373 1.020133 0.015 -0.0036 0.0009 + 35000 -3258.8976 654.70358 -3913.6012 720.26437 27101.834 -31736.017 303.36945 -12.98411 0.98568197 0.0175 -0.0042 0.00105 + 40000 -3316.6813 661.50653 -3978.1879 744.40073 27012.054 -31735.136 306.52173 -328.49176 0.98122496 0.02 -0.0048 0.0012 + 45000 -3328.8398 626.57382 -3955.4137 767.73554 27012.692 -31736.292 290.33499 216.96405 0.98739876 0.0225 -0.0054 0.00135 + 50000 -3340.9891 657.35839 -3998.3475 830.88061 26901.969 -31731.639 304.59961 1277.8313 0.9894139 0.025 -0.006 0.0015 + 55000 -3286.6334 664.03418 -3950.6675 693.37215 27091.208 -31735.635 307.69297 -1169.7207 0.97446921 0.0275 -0.0066 0.00165 + 60000 -3284.1129 649.62828 -3933.7411 742.27197 27058.071 -31734.367 301.01772 217.61495 0.99138135 0.03 -0.0072 0.0018 + 65000 -3278.0768 656.07593 -3934.1527 802.64294 26995.676 -31733.004 304.00536 1438.6113 0.99167193 0.0325 -0.0078 0.00195 + 70000 -3257.071 646.97756 -3904.0486 784.2684 27041.692 -31730.549 299.78945 1105.7892 0.97904694 0.035 -0.0084 0.0021 + 75000 -3302.3867 616.53809 -3918.9247 724.15443 27092.319 -31735.774 285.68474 -257.61941 0.98545045 0.0375 -0.009 0.00225 + 80000 -3273.1943 666.82395 -3940.0182 710.93871 27084.085 -31735.513 308.98566 -793.05223 0.97840301 0.04 -0.0096 0.0024 + 85000 -3265.5621 673.58344 -3939.1455 718.18264 27076.343 -31734.09 312.1178 -266.75978 0.99570803 0.0425 -0.0102 0.00255 + 90000 -3290.206 653.64139 -3943.8474 639.00442 27149.273 -31732.703 302.87727 -2090.0779 0.98198222 0.045 -0.0108 0.0027 + 95000 -3331.8751 640.75522 -3972.6303 741.43112 27017.822 -31732.42 296.90621 -273.00408 0.98683047 0.0475 -0.0114 0.00285 + 100000 -3296.8724 646.00751 -3942.8799 692.35792 27098.667 -31734.399 299.33996 -1122.9346 0.96037747 0.05 -0.012 0.003 + 105000 -3323.043 660.68623 -3983.7293 725.81149 27024.038 -31733.834 306.14163 -478.30302 1.0026308 0.0525 -0.0126 0.00315 + 110000 -3293.647 644.60735 -3938.2544 773.7496 27021.39 -31733.875 298.69117 434.89378 0.96738408 0.055 -0.0132 0.0033 + 115000 -3318.6094 617.95787 -3936.5672 711.01122 27087.703 -31735.935 286.34262 -586.06437 0.9963844 0.0575 -0.0138 0.00345 + 120000 -3318.7136 619.55912 -3938.2728 711.36644 27085.947 -31736.008 287.08459 -174.13483 1.0014176 0.06 -0.0144 0.0036 + 125000 -3311.5169 619.86219 -3931.3791 740.06281 27062.525 -31734.232 287.22503 95.093205 0.98984372 0.0625 -0.015 0.00375 + 130000 -3257.5389 660.71935 -3918.2582 743.22185 27073.512 -31735.593 306.15698 691.41882 1.0024 0.065 -0.0156 0.0039 + 135000 -3234.1888 663.45494 -3897.6437 703.73158 27132.827 -31734.715 307.42456 -485.33417 0.96446007 0.0675 -0.0162 0.00405 + 140000 -3328.5262 611.78779 -3940.314 758.21124 27032.974 -31731.986 283.4836 291.77762 0.99457944 0.07 -0.0168 0.0042 + 145000 -3324.8731 622.90615 -3947.7792 753.6117 27033.123 -31735.186 288.6355 343.24728 1.0157261 0.0725 -0.0174 0.00435 + 150000 -3326.137 623.51882 -3949.6559 781.40757 27001.12 -31732.581 288.9194 379.64232 0.97830823 0.075 -0.018 0.0045 + 155000 -3267.7496 642.82809 -3910.5777 711.45054 27113.985 -31736.481 297.86672 -292.80529 0.99361431 0.0775 -0.0186 0.00465 + 160000 -3299.5989 662.74649 -3962.3454 712.8089 27056.164 -31731.87 307.09629 -496.04777 0.99183864 0.08 -0.0192 0.0048 + 165000 -3329.291 646.32489 -3975.6159 801.98506 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-3275.685 662.2037 -3937.8887 716.74146 27078.527 -31736.562 306.84478 -54.012541 1.0043314 0.965 -0.2316 0.0579 + 1935000 -3287.9716 633.56371 -3921.5353 746.44129 27064.22 -31736.176 293.57389 1037.5548 1.0147673 0.9675 -0.2322 0.05805 + 1940000 -3250.1051 685.34381 -3935.4489 774.55817 27023.81 -31739.014 317.56719 1418.383 1.0125818 0.97 -0.2328 0.0582 + 1945000 -3270.0763 642.65027 -3912.7266 697.73057 27121.723 -31738.163 297.78432 -479.20715 0.98729311 0.9725 -0.2334 0.05835 + 1950000 -3334.5536 631.76366 -3966.3173 699.41626 27068.476 -31736.481 292.7398 -957.14355 0.97960776 0.975 -0.234 0.0585 + 1955000 -3276.8103 652.29988 -3929.1102 737.65435 27070.22 -31738.521 302.25565 262.50358 1.0038568 0.9775 -0.2346 0.05865 + 1960000 -3332.6922 636.66505 -3969.3573 705.90837 27055.869 -31736.072 295.01095 -833.658 0.97874229 0.98 -0.2352 0.0588 + 1965000 -3341.1449 667.15503 -4008.2999 810.06486 26919.746 -31741.042 309.13907 1144.3005 0.99581793 0.9825 -0.2358 0.05895 + 1970000 -3271.8283 655.42621 -3927.2545 789.31365 27019.023 -31737.916 303.7043 1151.1363 0.99225241 0.985 -0.2364 0.0591 + 1975000 -3300.0112 644.65396 -3944.6652 745.21042 27048.054 -31739.819 298.71277 136.49822 0.97832039 0.9875 -0.237 0.05925 + 1980000 -3335.2376 663.40445 -3998.642 758.8957 26979.416 -31739.34 307.40117 58.763635 0.9885575 0.99 -0.2376 0.0594 + 1985000 -3325.927 630.5991 -3956.5261 756.54904 27023.943 -31738.779 292.20018 85.287803 0.98050884 0.9925 -0.2382 0.05955 + 1990000 -3321.7443 646.44654 -3968.1909 721.63898 27049.911 -31741.98 299.54339 -748.66083 0.97438047 0.995 -0.2388 0.0597 + 1995000 -3330.3216 635.32254 -3965.6441 757.24268 27013.893 -31738.755 294.38888 174.06377 0.99429928 0.9975 -0.2394 0.05985 + 2000000 -3288.8004 648.87481 -3937.6752 759.37954 27037.886 -31738.632 300.66858 576.95398 0.9825578 1 -0.24 0.06 +Loop time of 14266.5 on 12 procs for 2000000 steps with 1085 atoms -Performance: 7.978 ns/day, 3.008 hours/ns, 92.338 timesteps/s -98.0% CPU use with 8 MPI tasks x 1 OpenMP threads +Performance: 12.112 ns/day, 1.981 hours/ns, 140.188 timesteps/s +97.0% CPU use with 12 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 14318 | 15987 | 17599 | 856.5 | 73.81 -Bond | 2.3085 | 2.5525 | 2.8938 | 10.7 | 0.01 -Kspace | 2183.9 | 3794.7 | 5464.9 |1758.3 | 17.52 -Neigh | 333.43 | 333.6 | 333.71 | 0.6 | 1.54 -Comm | 534.07 | 550.81 | 631.86 | 131.7 | 2.54 -Output | 0.097775 | 0.099218 | 0.10773 | 1.0 | 0.00 -Modify | 641.06 | 867.64 | 912.58 | 292.4 | 4.01 -Other | | 123.3 | | | 0.57 +Pair | 8600.4 | 9447.1 | 10304 | 431.3 | 66.22 +Bond | 1.9552 | 2.2387 | 2.7546 | 17.1 | 0.02 +Kspace | 2263.7 | 3114.5 | 3952 | 745.0 | 21.83 +Neigh | 202.32 | 202.96 | 203.47 | 2.3 | 1.42 +Comm | 561.5 | 621.86 | 650.82 | 123.8 | 4.36 +Output | 0.087348 | 0.088453 | 0.095508 | 0.7 | 0.00 +Modify | 610.45 | 680.28 | 833.73 | 327.1 | 4.77 +Other | | 197.5 | | | 1.38 -Nlocal: 135.625 ave 142 max 128 min -Histogram: 1 0 1 0 0 3 0 2 0 1 -Nghost: 4260.00 ave 4302 max 4218 min -Histogram: 1 1 0 0 1 2 2 0 0 1 -Neighs: 1.25000 ave 6 max 0 min -Histogram: 6 0 0 0 0 0 1 0 0 1 +Nlocal: 90.4167 ave 96 max 82 min +Histogram: 1 0 1 1 1 1 2 2 1 2 +Nghost: 3917.17 ave 3994 max 3861 min +Histogram: 3 0 3 0 1 1 1 2 0 1 +Neighs: 0.833333 ave 4 max 0 min +Histogram: 8 0 1 0 0 1 0 1 0 1 Total # of neighbors = 10 Ave neighs/atom = 0.0092165899 Ave special neighs/atom = 2.0092166 -Neighbor list builds = 80961 +Neighbor list builds = 80894 Dangerous builds = 0 unfix ADAPT +# perturb at lambda = 1 to 1.002 pair_coeff 1 3 lj/cut/tip4p/long/soft 0.1036 3.3279 1.0 # C4H Ow pair_coeff 1 4 lj/cut/tip4p/long/soft 0.0000 1.0000 1.0 # C4H Hw pair_coeff 2 3 lj/cut/tip4p/long/soft 0.0699 2.8126 1.0 # H Ow @@ -2810,13 +683,13 @@ run 100000 PPPM initialization ... extracting TIP4P info from pair style using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339) - G vector (1/distance) = 0.28527745 + G vector (1/distance) = 0.2855962 grid = 15 15 15 stencil order = 5 - estimated absolute RMS force accuracy = 0.014796011 - estimated relative force accuracy = 4.4557748e-05 + estimated absolute RMS force accuracy = 0.014617012 + estimated relative force accuracy = 4.4018698e-05 using double precision FFTW3 - 3d grid and FFT values/proc = 2744 512 + 3d grid and FFT values/proc = 2352 450 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 @@ -2839,163 +712,57 @@ Neighbor list info ... pair build: half/bin/newton stencil: half/bin/3d/newton bin: standard -adapt lambda = 0 q1 = -0 q2 = 0 -Per MPI rank memory allocation (min/avg/max) = 12.26 | 12.27 | 12.28 Mbytes ----------------- Step 2000000 ----- CPU = 0.0000 (sec) ---------------- -TotEng = -3266.7690 KinEng = 643.9110 Temp = 298.3685 -PotEng = -3910.6800 E_bond = 0.6121 E_angle = 0.9900 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 680.2036 -E_coul = 27093.7746 E_long = -31686.2602 Press = -890.1351 -Volume = 11142.0630 ----------------- Step 2005000 ----- CPU = 49.5236 (sec) ---------------- -TotEng = -3309.4434 KinEng = 631.9346 Temp = 292.8190 -PotEng = -3941.3780 E_bond = 0.7375 E_angle = 0.8201 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.3483 -E_coul = 26999.3053 E_long = -31686.5892 Press = 332.1420 -Volume = 10946.9363 ----------------- Step 2010000 ----- CPU = 99.4575 (sec) ---------------- -TotEng = -3302.0284 KinEng = 652.7684 Temp = 302.4728 -PotEng = -3954.7969 E_bond = 1.5203 E_angle = 1.3820 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.9787 -E_coul = 27018.8859 E_long = -31686.5637 Press = -540.3059 -Volume = 10897.7958 ----------------- Step 2015000 ----- CPU = 150.8866 (sec) ---------------- -TotEng = -3304.6582 KinEng = 668.1428 Temp = 309.5968 -PotEng = -3972.8010 E_bond = 0.7936 E_angle = 1.6920 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.9795 -E_coul = 26970.4127 E_long = -31688.6788 Press = -69.6793 -Volume = 11028.8673 ----------------- Step 2020000 ----- CPU = 202.1520 (sec) ---------------- -TotEng = -3308.6797 KinEng = 651.4515 Temp = 301.8625 -PotEng = -3960.1312 E_bond = 1.5329 E_angle = 1.9661 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.2207 -E_coul = 26955.0043 E_long = -31683.8553 Press = 327.6134 -Volume = 10932.4740 ----------------- Step 2025000 ----- CPU = 255.1629 (sec) ---------------- -TotEng = -3348.6059 KinEng = 621.1743 Temp = 287.8330 -PotEng = -3969.7802 E_bond = 0.7533 E_angle = 0.9198 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.8102 -E_coul = 26919.7537 E_long = -31686.0172 Press = 1057.7973 -Volume = 10948.2820 ----------------- Step 2030000 ----- CPU = 302.9463 (sec) ---------------- -TotEng = -3265.0955 KinEng = 637.6083 Temp = 295.4480 -PotEng = -3902.7038 E_bond = 2.1313 E_angle = 2.4228 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 661.5497 -E_coul = 27117.7426 E_long = -31686.5502 Press = -1240.6472 -Volume = 10999.5200 ----------------- Step 2035000 ----- CPU = 350.3874 (sec) ---------------- -TotEng = -3306.8725 KinEng = 621.6636 Temp = 288.0598 -PotEng = -3928.5361 E_bond = 1.8106 E_angle = 2.7449 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.5575 -E_coul = 27024.4352 E_long = -31689.0844 Press = 195.0988 -Volume = 10946.1781 ----------------- Step 2040000 ----- CPU = 404.4070 (sec) ---------------- -TotEng = -3299.8520 KinEng = 659.3829 Temp = 305.5377 -PotEng = -3959.2349 E_bond = 1.0716 E_angle = 2.2714 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.7529 -E_coul = 26995.9464 E_long = -31687.2772 Press = -248.2444 -Volume = 10918.8891 ----------------- Step 2045000 ----- CPU = 460.9298 (sec) ---------------- -TotEng = -3287.5784 KinEng = 684.5808 Temp = 317.2136 -PotEng = -3972.1592 E_bond = 1.7078 E_angle = 1.4998 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.7340 -E_coul = 27015.6950 E_long = -31685.7958 Press = -1476.0585 -Volume = 11146.9724 ----------------- Step 2050000 ----- CPU = 516.6722 (sec) ---------------- -TotEng = -3316.3498 KinEng = 676.7963 Temp = 313.6065 -PotEng = -3993.1461 E_bond = 0.3902 E_angle = 2.5802 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.2122 -E_coul = 26974.1110 E_long = -31686.4397 Press = -890.6063 -Volume = 11008.4791 ----------------- Step 2055000 ----- CPU = 569.2882 (sec) ---------------- -TotEng = -3300.5979 KinEng = 621.9762 Temp = 288.2046 -PotEng = -3922.5741 E_bond = 0.7703 E_angle = 2.3313 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.4991 -E_coul = 27013.1317 E_long = -31686.3064 Press = 219.4008 -Volume = 11083.8968 ----------------- Step 2060000 ----- CPU = 618.9817 (sec) ---------------- -TotEng = -3391.7150 KinEng = 644.8819 Temp = 298.8184 -PotEng = -4036.5969 E_bond = 0.3194 E_angle = 3.1073 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.6698 -E_coul = 26888.8016 E_long = -31686.4950 Press = -290.5899 -Volume = 10863.2765 ----------------- Step 2065000 ----- CPU = 666.4607 (sec) ---------------- -TotEng = -3263.0246 KinEng = 697.9298 Temp = 323.3991 -PotEng = -3960.9543 E_bond = 0.2218 E_angle = 2.2417 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.8924 -E_coul = 26950.0066 E_long = -31684.3168 Press = 547.8518 -Volume = 10971.9798 ----------------- Step 2070000 ----- CPU = 714.5314 (sec) ---------------- -TotEng = -3324.3601 KinEng = 637.1285 Temp = 295.2257 -PotEng = -3961.4886 E_bond = 0.8719 E_angle = 4.0514 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.9798 -E_coul = 27011.6848 E_long = -31689.0764 Press = -737.9277 -Volume = 11120.0007 ----------------- Step 2075000 ----- CPU = 761.0899 (sec) ---------------- -TotEng = -3296.1301 KinEng = 642.7375 Temp = 297.8247 -PotEng = -3938.8676 E_bond = 3.0374 E_angle = 2.3303 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.9135 -E_coul = 27021.7711 E_long = -31688.9199 Press = -110.4883 -Volume = 10861.0620 ----------------- Step 2080000 ----- CPU = 811.0906 (sec) ---------------- -TotEng = -3294.8029 KinEng = 659.8210 Temp = 305.7407 -PotEng = -3954.6240 E_bond = 0.5838 E_angle = 1.4505 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 668.6556 -E_coul = 27058.8156 E_long = -31684.1295 Press = -1188.3184 -Volume = 10908.8937 ----------------- Step 2085000 ----- CPU = 865.8539 (sec) ---------------- -TotEng = -3291.5918 KinEng = 627.7898 Temp = 290.8985 -PotEng = -3919.3816 E_bond = 0.6909 E_angle = 1.9700 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.2063 -E_coul = 27079.3323 E_long = -31689.5811 Press = -1094.0303 -Volume = 11172.8255 ----------------- Step 2090000 ----- CPU = 921.5029 (sec) ---------------- -TotEng = -3274.7814 KinEng = 677.9835 Temp = 314.1566 -PotEng = -3952.7649 E_bond = 0.2252 E_angle = 2.6618 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.7735 -E_coul = 26999.2261 E_long = -31686.6515 Press = -196.9331 -Volume = 11059.4637 ----------------- Step 2095000 ----- CPU = 975.7337 (sec) ---------------- -TotEng = -3291.6210 KinEng = 643.5940 Temp = 298.2216 -PotEng = -3935.2150 E_bond = 0.4303 E_angle = 1.7105 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.1796 -E_coul = 27028.7818 E_long = -31685.3172 Press = -282.2633 -Volume = 11039.2640 -adapt lambda = 1 q1 = -0.24 q2 = 0.06 ----------------- Step 2100000 ----- CPU = 1025.2218 (sec) ---------------- -TotEng = -3376.1731 KinEng = 618.1868 Temp = 286.4487 -PotEng = -3994.3599 E_bond = 0.1184 E_angle = 1.4788 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.5450 -E_coul = 26930.6606 E_long = -31686.1628 Press = -305.5242 -Volume = 11195.7004 -Loop time of 1025.22 on 8 procs for 100000 steps with 1085 atoms +Per MPI rank memory allocation (min/avg/max) = 12.16 | 12.17 | 12.19 Mbytes +Step TotEng KinEng PotEng E_vdwl E_coul E_long Temp Press Density v_lambda v_q1 v_q2 + 2000000 -3288.972 648.87481 -3937.8468 759.21479 27022.033 -31722.786 300.66858 557.61728 0.9825578 0 -0 0 + 2005000 -3339.2403 630.84696 -3970.0873 808.35866 26939.504 -31721.357 292.31503 907.5228 0.95882444 0.05 -0.012 0.003 + 2010000 -3293.4357 644.38799 -3937.8236 743.29927 27035.504 -31720.895 298.58953 168.71632 1.0041513 0.1 -0.024 0.006 + 2015000 -3320.267 650.83038 -3971.0974 729.78096 27018.357 -31721.898 301.57473 -500.96868 0.97735764 0.15 -0.036 0.009 + 2020000 -3353.3442 603.27312 -3956.6174 690.54784 27068.222 -31720.143 279.53816 -894.15223 0.98189291 0.2 -0.048 0.012 + 2025000 -3325.3366 653.4454 -3978.782 715.4302 27022.62 -31721.301 302.78645 -462.9205 1.0051262 0.25 -0.06 0.015 + 2030000 -3310.4173 625.41253 -3935.8298 736.68056 27044.485 -31720.335 289.79688 282.8792 0.98868964 0.3 -0.072 0.018 + 2035000 -3261.9264 673.96414 -3935.8905 739.01684 27043.147 -31720.808 312.2942 111.678 0.98122086 0.35 -0.084 0.021 + 2040000 -3356.8739 644.80171 -4001.6756 742.40238 26973.989 -31722.377 298.78123 -432.84916 0.99466547 0.4 -0.096 0.024 + 2045000 -3346.3474 614.73882 -3961.0862 737.79499 27015.427 -31722.178 284.85102 -230.69328 0.97767956 0.45 -0.108 0.027 + 2050000 -3271.926 664.63446 -3936.5605 766.30428 27017.616 -31725.266 307.97112 998.48053 0.9955393 0.5 -0.12 0.03 + 2055000 -3270.5072 649.18665 -3919.6939 678.67195 27120.781 -31722.953 300.81308 -1392.9514 0.97326162 0.55 -0.132 0.033 + 2060000 -3313.667 664.12266 -3977.7896 712.65192 27027.826 -31722.699 307.73396 -587.7242 0.99650455 0.6 -0.144 0.036 + 2065000 -3289.8327 667.48259 -3957.3153 684.95638 27080.056 -31724.442 309.29085 -1094.5397 0.9863223 0.65 -0.156 0.039 + 2070000 -3306.2563 639.78827 -3946.0446 702.18722 27072.463 -31722.853 296.45816 -550.48807 0.9929239 0.7 -0.168 0.042 + 2075000 -3359.3025 627.51782 -3986.8203 788.08689 26945.752 -31723.619 290.77241 125.93028 0.97059845 0.75 -0.18 0.045 + 2080000 -3306.1412 624.55985 -3930.701 716.1404 27073.102 -31722.105 289.40178 -548.57976 0.98228358 0.8 -0.192 0.048 + 2085000 -3307.4737 624.2064 -3931.6801 733.09265 27051.745 -31719.08 289.238 -460.11479 0.97930419 0.85 -0.204 0.051 + 2090000 -3310.468 624.39901 -3934.867 707.99698 27076.658 -31722.288 289.32725 -888.29859 0.97434222 0.9 -0.216 0.054 + 2095000 -3377.8796 590.57499 -3968.4546 741.09769 27008.576 -31720.933 273.65424 118.93111 0.9965487 0.95 -0.228 0.057 + 2100000 -3314.2201 642.76946 -3956.9896 714.05716 27048.306 -31721.833 297.83955 -783.74719 0.96774087 1 -0.24 0.06 +Loop time of 730.399 on 12 procs for 100000 steps with 1085 atoms -Performance: 8.427 ns/day, 2.848 hours/ns, 97.540 timesteps/s -98.0% CPU use with 8 MPI tasks x 1 OpenMP threads +Performance: 11.829 ns/day, 2.029 hours/ns, 136.911 timesteps/s +97.0% CPU use with 12 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 664.77 | 717.46 | 781.78 | 134.7 | 69.98 -Bond | 0.078611 | 0.11691 | 0.19565 | 9.7 | 0.01 -Kspace | 151.44 | 215.57 | 268.28 | 245.3 | 21.03 -Neigh | 16.024 | 16.04 | 16.055 | 0.2 | 1.56 -Comm | 26.393 | 27.671 | 31.236 | 27.8 | 2.70 -Output | 0.0047808 | 0.0048596 | 0.0053001 | 0.2 | 0.00 -Modify | 31.522 | 41.107 | 44.851 | 63.4 | 4.01 -Other | | 7.249 | | | 0.71 +Pair | 466.74 | 500.8 | 530.72 | 82.2 | 68.56 +Bond | 0.079647 | 0.11568 | 0.18656 | 10.0 | 0.02 +Kspace | 112.2 | 141.66 | 175.29 | 152.7 | 19.39 +Neigh | 10.36 | 10.384 | 10.414 | 0.5 | 1.42 +Comm | 28.587 | 31.851 | 33.279 | 29.7 | 4.36 +Output | 0.0046348 | 0.0046829 | 0.0050604 | 0.2 | 0.00 +Modify | 31.173 | 35.093 | 43.611 | 79.4 | 4.80 +Other | | 10.49 | | | 1.44 -Nlocal: 135.625 ave 148 max 121 min -Histogram: 1 0 2 1 0 0 1 0 0 3 -Nghost: 4263.62 ave 4340 max 4179 min -Histogram: 1 0 1 1 1 1 0 1 1 1 -Neighs: 1.25000 ave 10 max 0 min -Histogram: 7 0 0 0 0 0 0 0 0 1 +Nlocal: 90.4167 ave 104 max 83 min +Histogram: 5 1 0 0 0 4 1 0 0 1 +Nghost: 3924.08 ave 3983 max 3859 min +Histogram: 1 0 1 2 2 1 1 3 0 1 +Neighs: 0.833333 ave 10 max 0 min +Histogram: 11 0 0 0 0 0 0 0 0 1 Total # of neighbors = 10 Ave neighs/atom = 0.0092165899 Ave special neighs/atom = 2.0092166 -Neighbor list builds = 4020 +Neighbor list builds = 4031 Dangerous builds = 0 # write_restart restart.*.lmp @@ -3004,13 +771,13 @@ System init for write_data ... PPPM initialization ... extracting TIP4P info from pair style using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339) - G vector (1/distance) = 0.28515104 + G vector (1/distance) = 0.28519655 grid = 15 15 15 stencil order = 5 - estimated absolute RMS force accuracy = 0.014867543 - estimated relative force accuracy = 4.4773165e-05 + estimated absolute RMS force accuracy = 0.014841757 + estimated relative force accuracy = 4.4695511e-05 using double precision FFTW3 - 3d grid and FFT values/proc = 2744 512 + 3d grid and FFT values/proc = 2352 450 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 @@ -3033,4 +800,4 @@ Neighbor list info ... pair build: half/bin/newton stencil: half/bin/3d/newton bin: standard -Total wall time: 6:34:20 +Total wall time: 4:21:27 diff --git a/examples/USER/fep/CH4hyd/fdti10/fdti10.fep b/examples/USER/fep/CH4hyd/fdti10/fdti10.fep index 0e167abd3c..1063d0aa56 100644 --- a/examples/USER/fep/CH4hyd/fdti10/fdti10.fep +++ b/examples/USER/fep/CH4hyd/fdti10/fdti10.fep @@ -1,23 +1,23 @@ # Time-averaged data for fix FEP -# TimeStep c_FEP[1] c_FEP[2] -100000 0.00686103 0.988561 -200000 0.00600095 0.98999 -300000 0.00501811 0.991627 -400000 0.00451883 0.992464 -500000 0.00351274 0.99415 -600000 0.00299758 0.995012 -700000 0.00219445 0.996361 -800000 0.00161063 0.997351 -900000 0.000467331 0.99929 -1000000 -0.000371339 1.0007 -1100000 -0.0029053 1.00505 -1200000 -0.00265468 1.00461 -1300000 -0.00937972 1.01614 -1400000 -0.00983713 1.01696 -1500000 -0.0148353 1.02565 -1600000 -0.0208647 1.03628 -1700000 -0.0222088 1.03842 -1800000 -0.023477 1.0403 -1900000 -0.0123036 1.02091 -2000000 -0.0057106 1.00964 -2100000 -0.000551167 1.00093 +# TimeStep c_FEP[1] c_FEP[2] c_FEP[3] +100000 0.00659904 10879.6 11000.7 +200000 0.00581196 10894.3 11001 +300000 0.00530381 10911.1 11008.5 +400000 0.00475489 10897.5 10984.6 +500000 0.0038383 10964 11034.6 +600000 0.00310771 10922.8 10979.5 +700000 0.00269436 10969 11018.3 +800000 0.00176261 10975.4 11007.4 +900000 0.0014834 10959.9 10986.7 +1000000 -0.0011229 10980.5 10959 +1100000 -0.00224922 10997.8 10955.3 +1200000 -0.000865427 10992.1 10975.3 +1300000 -0.00552223 11107.7 11002.9 +1400000 -0.00744745 11156.9 11015.9 +1500000 -0.0179421 11320.5 10979.5 +1600000 -0.0194076 11310.1 10941.1 +1700000 -0.0241497 11435.9 10977.5 +1800000 -0.021435 11355.6 10952.8 +1900000 -0.0136374 11220.2 10966 +2000000 -0.00562975 11040.8 10936.9 +2100000 -0.000386831 10936.6 10929.5 diff --git a/examples/USER/fep/CH4hyd/fdti10/in.fdti10.lmp b/examples/USER/fep/CH4hyd/fdti10/in.fdti10.lmp index 7da09b01e6..72345b7e28 100644 --- a/examples/USER/fep/CH4hyd/fdti10/in.fdti10.lmp +++ b/examples/USER/fep/CH4hyd/fdti10/in.fdti10.lmp @@ -41,7 +41,7 @@ timestep 1.0 velocity all create ${TK} 12345 -thermo_style multi +thermo_style custom step etotal ke pe evdwl ecoul elong temp press density thermo 5000 fix TPSTAT all npt temp ${TK} ${TK} 100 iso ${PBAR} ${PBAR} 1000 @@ -60,8 +60,8 @@ fix ADAPT all adapt/fep 100000 & atom charge 2 v_q2 & after yes -fix PRINT all print 100000 "adapt lambda = ${lambda} q1 = ${q1} q2 = ${q2}" - +thermo_style custom step etotal ke pe evdwl ecoul elong temp press density v_lambda v_q1 v_q2 + variable dlambda equal -0.002 variable dq1 equal -0.24*v_dlambda variable dq2 equal 0.06*v_dlambda @@ -69,11 +69,12 @@ variable dq2 equal 0.06*v_dlambda compute FEP all fep ${TK} & pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_dlambda & atom charge 1 v_dq1 & - atom charge 2 v_dq2 + atom charge 2 v_dq2 & + volume yes -fix FEP all ave/time 20 4000 100000 c_FEP[1] c_FEP[2] file fdti10.fep +fix FEP all ave/time 20 4000 100000 c_FEP[*] file fdti10.fep -dump TRAJ all custom 20000 dump.lammpstrj id mol type element x y z ix iy iz +dump TRAJ all custom 20000 dump.lammpstrj id mol type element xu yu zu dump_modify TRAJ element C H O H run 2000000 diff --git a/examples/USER/fep/CH4hyd/fdti10/log.lammps b/examples/USER/fep/CH4hyd/fdti10/log.lammps index d9db6dced9..55846c4c67 100644 --- a/examples/USER/fep/CH4hyd/fdti10/log.lammps +++ b/examples/USER/fep/CH4hyd/fdti10/log.lammps @@ -17,7 +17,7 @@ special_bonds lj/coul 0.0 0.0 0.5 read_data data.lmp Reading data file ... orthogonal box = (-13.443762 -13.443762 -13.443762) to (13.443762 13.443762 13.443762) - 2 by 2 by 2 MPI processor grid + 2 by 2 by 3 MPI processor grid reading atoms ... 1085 atoms scanning bonds ... @@ -35,8 +35,8 @@ Finding 1-2 1-3 1-4 neighbors ... 3 = max # of 1-3 neighbors 3 = max # of 1-4 neighbors 4 = max # of special neighbors - special bonds CPU = 0.000 seconds - read_data CPU = 0.008 seconds + special bonds CPU = 0.001 seconds + read_data CPU = 0.015 seconds pair_style hybrid lj/cut/coul/long 10.0 10.0 lj/cut/tip4p/long/soft 3 4 2 2 0.125 1 0.5 10.0 10.0 10.0 pair_modify tail no @@ -71,7 +71,7 @@ timestep 1.0 velocity all create ${TK} 12345 velocity all create 300 12345 -thermo_style multi +thermo_style custom step etotal ke pe evdwl ecoul elong temp press density thermo 5000 fix TPSTAT all npt temp ${TK} ${TK} 100 iso ${PBAR} ${PBAR} 1000 @@ -90,7 +90,7 @@ PPPM initialization ... estimated absolute RMS force accuracy = 0.025872736 estimated relative force accuracy = 7.7914976e-05 using double precision FFTW3 - 3d grid and FFT values/proc = 2744 512 + 3d grid and FFT values/proc = 2352 450 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 @@ -113,161 +113,57 @@ Neighbor list info ... pair build: half/bin/newton stencil: half/bin/3d/newton bin: standard -Per MPI rank memory allocation (min/avg/max) = 10.96 | 10.97 | 10.97 Mbytes ----------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- -TotEng = 546.3302 KinEng = 647.4319 Temp = 300.0000 -PotEng = -101.1018 E_bond = 0.0000 E_angle = 0.1685 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -205.3630 -E_coul = 29920.6270 E_long = -29816.5343 Press = 788.9178 -Volume = 19438.0383 ----------------- Step 5000 ----- CPU = 32.9972 (sec) ---------------- -TotEng = -3249.5229 KinEng = 677.1754 Temp = 313.7822 -PotEng = -3926.6982 E_bond = 0.4921 E_angle = 0.6490 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.6142 -E_coul = 25384.8948 E_long = -30017.3484 Press = -566.6334 -Volume = 11278.7440 ----------------- Step 10000 ----- CPU = 62.5781 (sec) ---------------- -TotEng = -3276.8678 KinEng = 662.6316 Temp = 307.0430 -PotEng = -3939.4994 E_bond = 0.6627 E_angle = 1.0477 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.4361 -E_coul = 25339.2546 E_long = -30016.9004 Press = -584.4715 -Volume = 11325.6159 ----------------- Step 15000 ----- CPU = 93.7426 (sec) ---------------- -TotEng = -3311.2008 KinEng = 658.2395 Temp = 305.0079 -PotEng = -3969.4403 E_bond = 0.7815 E_angle = 1.1111 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.0924 -E_coul = 25325.8730 E_long = -30019.2983 Press = -749.5951 -Volume = 11061.0213 ----------------- Step 20000 ----- CPU = 130.9096 (sec) ---------------- -TotEng = -3254.5767 KinEng = 642.7737 Temp = 297.8415 -PotEng = -3897.3504 E_bond = 0.6049 E_angle = 2.7012 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.3239 -E_coul = 25350.2488 E_long = -30014.2292 Press = 540.6539 -Volume = 11192.6338 ----------------- Step 25000 ----- CPU = 182.8123 (sec) ---------------- -TotEng = -3309.7550 KinEng = 649.2518 Temp = 300.8432 -PotEng = -3959.0067 E_bond = 0.1166 E_angle = 2.2399 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.6953 -E_coul = 25311.0030 E_long = -30016.0615 Press = 165.9297 -Volume = 10911.2056 ----------------- Step 30000 ----- CPU = 232.6100 (sec) ---------------- -TotEng = -3271.1290 KinEng = 644.3552 Temp = 298.5743 -PotEng = -3915.4842 E_bond = 1.2824 E_angle = 1.0668 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.6372 -E_coul = 25359.6488 E_long = -30014.1194 Press = -25.2790 -Volume = 11045.6402 ----------------- Step 35000 ----- CPU = 282.6351 (sec) ---------------- -TotEng = -3358.2879 KinEng = 646.9602 Temp = 299.7814 -PotEng = -4005.2481 E_bond = 1.4396 E_angle = 0.6800 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.9181 -E_coul = 25283.7560 E_long = -30015.0418 Press = -825.9387 -Volume = 11062.9820 ----------------- Step 40000 ----- CPU = 332.7203 (sec) ---------------- -TotEng = -3358.7363 KinEng = 641.3884 Temp = 297.1996 -PotEng = -4000.1248 E_bond = 0.1362 E_angle = 1.2822 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.3240 -E_coul = 25232.5610 E_long = -30014.4281 Press = 377.1957 -Volume = 10863.9606 ----------------- Step 45000 ----- CPU = 384.2632 (sec) ---------------- -TotEng = -3253.3446 KinEng = 680.1977 Temp = 315.1826 -PotEng = -3933.5423 E_bond = 0.3584 E_angle = 1.1126 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.0135 -E_coul = 25342.2382 E_long = -30015.2650 Press = 384.5640 -Volume = 10794.9551 ----------------- Step 50000 ----- CPU = 434.9909 (sec) ---------------- -TotEng = -3306.0628 KinEng = 668.4442 Temp = 309.7364 -PotEng = -3974.5070 E_bond = 0.1831 E_angle = 1.0466 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.2109 -E_coul = 25302.2909 E_long = -30017.2385 Press = 393.7984 -Volume = 10721.0608 ----------------- Step 55000 ----- CPU = 485.7898 (sec) ---------------- -TotEng = -3287.6409 KinEng = 651.3451 Temp = 301.8133 -PotEng = -3938.9861 E_bond = 0.4086 E_angle = 1.1786 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.9002 -E_coul = 25383.3694 E_long = -30014.8429 Press = -979.9206 -Volume = 11094.4863 ----------------- Step 60000 ----- CPU = 535.6847 (sec) ---------------- -TotEng = -3250.9162 KinEng = 655.2141 Temp = 303.6060 -PotEng = -3906.1303 E_bond = 0.8848 E_angle = 1.9456 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.9929 -E_coul = 25398.8259 E_long = -30014.7796 Press = -708.2780 -Volume = 11216.3172 ----------------- Step 65000 ----- CPU = 587.4826 (sec) ---------------- -TotEng = -3318.2283 KinEng = 622.1905 Temp = 288.3039 -PotEng = -3940.4188 E_bond = 0.4604 E_angle = 0.9267 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.9024 -E_coul = 25350.8128 E_long = -30014.5212 Press = -436.9603 -Volume = 11001.0061 ----------------- Step 70000 ----- CPU = 639.0890 (sec) ---------------- -TotEng = -3289.6806 KinEng = 661.9884 Temp = 306.7450 -PotEng = -3951.6690 E_bond = 1.7859 E_angle = 1.5718 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.5478 -E_coul = 25327.6383 E_long = -30016.2129 Press = -350.3347 -Volume = 11051.2214 ----------------- Step 75000 ----- CPU = 689.0632 (sec) ---------------- -TotEng = -3312.1374 KinEng = 651.7605 Temp = 302.0057 -PotEng = -3963.8979 E_bond = 0.3076 E_angle = 1.8688 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 804.7034 -E_coul = 25243.6581 E_long = -30014.4359 Press = 1282.6902 -Volume = 10948.8077 ----------------- Step 80000 ----- CPU = 740.1064 (sec) ---------------- -TotEng = -3317.0612 KinEng = 649.1331 Temp = 300.7883 -PotEng = -3966.1944 E_bond = 0.2876 E_angle = 0.7633 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.4099 -E_coul = 25286.7966 E_long = -30015.4518 Press = 427.2626 -Volume = 10921.5608 ----------------- Step 85000 ----- CPU = 790.8451 (sec) ---------------- -TotEng = -3309.6810 KinEng = 644.4863 Temp = 298.6351 -PotEng = -3954.1672 E_bond = 0.7701 E_angle = 2.0585 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.2228 -E_coul = 25278.8383 E_long = -30016.0570 Press = 768.7683 -Volume = 11045.4796 ----------------- Step 90000 ----- CPU = 842.2539 (sec) ---------------- -TotEng = -3337.9398 KinEng = 648.7464 Temp = 300.6091 -PotEng = -3986.6863 E_bond = 0.2227 E_angle = 0.7413 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.1124 -E_coul = 25308.1384 E_long = -30013.9010 Press = -298.2057 -Volume = 10769.7743 ----------------- Step 95000 ----- CPU = 893.9108 (sec) ---------------- -TotEng = -3298.7314 KinEng = 626.7861 Temp = 290.4333 -PotEng = -3925.5174 E_bond = 0.7661 E_angle = 0.7939 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.7105 -E_coul = 25378.1814 E_long = -30015.9692 Press = -676.3619 -Volume = 11083.1200 ----------------- Step 100000 ----- CPU = 945.4293 (sec) ---------------- -TotEng = -3238.7176 KinEng = 666.3859 Temp = 308.7827 -PotEng = -3905.1035 E_bond = 0.3554 E_angle = 1.3855 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 687.1995 -E_coul = 25420.5059 E_long = -30014.5498 Press = -1073.6795 -Volume = 11215.5371 -Loop time of 945.429 on 8 procs for 100000 steps with 1085 atoms +Per MPI rank memory allocation (min/avg/max) = 10.87 | 10.88 | 10.90 Mbytes +Step TotEng KinEng PotEng E_vdwl E_coul E_long Temp Press Density + 0 546.33019 647.43194 -101.10176 -205.36298 29920.627 -29816.534 300 788.91776 0.55642578 + 5000 -3293.7887 627.99038 -3921.7791 719.6947 25372.789 -30015.189 290.99138 -479.95734 0.9593797 + 10000 -3331.8077 662.98464 -3994.7923 713.75931 25307.342 -30018.317 307.20664 -898.12579 0.98999504 + 15000 -3301.0664 627.03645 -3928.1029 713.74138 25370.946 -30014.046 290.54936 -109.9857 0.99219341 + 20000 -3297.0753 653.68091 -3950.7562 690.09393 25371.803 -30016.409 302.89558 -1292.1349 0.97162179 + 25000 -3275.1265 686.51678 -3961.6433 721.21849 25332.103 -30016.791 318.11071 -782.2511 0.96262585 + 30000 -3319.4764 641.48819 -3960.9646 695.13846 25358.256 -30016.462 297.24585 -1032.3693 0.97723105 + 35000 -3339.5958 640.96354 -3980.5593 746.14675 25286.621 -30016.405 297.00274 -144.41371 0.99597619 + 40000 -3303.8432 650.4284 -3954.2716 763.59884 25292.808 -30013.426 301.38846 290.54097 0.97091267 + 45000 -3288.6614 644.14778 -3932.8092 738.75427 25339.802 -30013.275 298.47822 203.13743 0.98353192 + 50000 -3314.5145 647.31284 -3961.8273 734.66685 25319.659 -30017.097 299.94481 -575.98875 0.96495858 + 55000 -3325.2116 627.09779 -3952.3094 758.50764 25300.029 -30012.977 290.57778 115.22411 0.96610359 + 60000 -3279.2821 660.91919 -3940.2013 777.80296 25297.967 -30017.7 306.24957 512.56809 0.95818026 + 65000 -3348.4144 627.03753 -3975.4519 663.13879 25377.083 -30017.103 290.54986 -1659.0852 0.99578827 + 70000 -3217.4766 677.26277 -3894.7394 720.54024 25395.021 -30012.777 313.82269 375.82022 0.99971463 + 75000 -3281.149 677.15421 -3958.3032 733.96553 25322.666 -30016.859 313.77238 -255.76801 0.98119917 + 80000 -3305.1444 657.51092 -3962.6553 791.41752 25259.267 -30014.718 304.67029 1173.0658 0.99379829 + 85000 -3304.8727 630.4153 -3935.288 735.79644 25341.978 -30016.371 292.11501 -267.42267 0.96149675 + 90000 -3300.5216 656.36473 -3956.8864 760.14613 25296.025 -30017.438 304.13918 414.5575 0.98279507 + 95000 -3278.8725 650.70078 -3929.5733 716.16787 25367.048 -30014.72 301.51468 -390.98983 0.97417615 + 100000 -3294.7866 648.37071 -3943.1573 689.04498 25379.449 -30013.819 300.435 -1095.9528 0.98149922 +Loop time of 688.088 on 12 procs for 100000 steps with 1085 atoms -Performance: 9.139 ns/day, 2.626 hours/ns, 105.772 timesteps/s -97.9% CPU use with 8 MPI tasks x 1 OpenMP threads +Performance: 12.557 ns/day, 1.911 hours/ns, 145.330 timesteps/s +96.8% CPU use with 12 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 612.43 | 698.39 | 772.18 | 197.5 | 73.87 -Bond | 0.087151 | 0.12611 | 0.24481 | 13.6 | 0.01 -Kspace | 84.674 | 158.52 | 244.46 | 414.5 | 16.77 -Neigh | 15.389 | 15.392 | 15.394 | 0.0 | 1.63 -Comm | 25.481 | 26.431 | 30.092 | 27.7 | 2.80 -Output | 0.0012425 | 0.0013203 | 0.0017699 | 0.5 | 0.00 -Modify | 31.116 | 41.764 | 43.712 | 62.5 | 4.42 -Other | | 4.808 | | | 0.51 +Pair | 435.35 | 459.62 | 497.98 | 84.0 | 66.80 +Bond | 0.082101 | 0.11327 | 0.23061 | 13.2 | 0.02 +Kspace | 102.86 | 141.29 | 165.76 | 151.4 | 20.53 +Neigh | 10.332 | 10.355 | 10.376 | 0.5 | 1.50 +Comm | 28.944 | 31.778 | 33.101 | 28.5 | 4.62 +Output | 0.0012362 | 0.0012819 | 0.0017332 | 0.4 | 0.00 +Modify | 31.988 | 35.926 | 44.057 | 76.2 | 5.22 +Other | | 9.009 | | | 1.31 -Nlocal: 135.625 ave 149 max 118 min -Histogram: 1 0 1 1 0 0 2 1 0 2 -Nghost: 4275.88 ave 4299 max 4254 min -Histogram: 1 0 1 2 1 0 1 0 1 1 -Neighs: 1.25000 ave 10 max 0 min -Histogram: 7 0 0 0 0 0 0 0 0 1 +Nlocal: 90.4167 ave 100 max 78 min +Histogram: 1 0 0 3 1 2 0 1 2 2 +Nghost: 3899.33 ave 3973 max 3848 min +Histogram: 2 1 2 2 1 0 2 0 0 2 +Neighs: 0.833333 ave 10 max 0 min +Histogram: 11 0 0 0 0 0 0 0 0 1 Total # of neighbors = 10 Ave neighs/atom = 0.0092165899 Ave special neighs/atom = 2.0092166 -Neighbor list builds = 4038 +Neighbor list builds = 4057 Dangerous builds = 1 reset_timestep 0 @@ -278,31 +174,31 @@ variable q2 equal 0.06*v_lambda fix ADAPT all adapt/fep 100000 pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_lambda atom charge 1 v_q1 atom charge 2 v_q2 after yes -fix PRINT all print 100000 "adapt lambda = ${lambda} q1 = ${q1} q2 = ${q2}" +thermo_style custom step etotal ke pe evdwl ecoul elong temp press density v_lambda v_q1 v_q2 variable dlambda equal -0.002 variable dq1 equal -0.24*v_dlambda variable dq2 equal 0.06*v_dlambda -compute FEP all fep ${TK} pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_dlambda atom charge 1 v_dq1 atom charge 2 v_dq2 -compute FEP all fep 300 pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_dlambda atom charge 1 v_dq1 atom charge 2 v_dq2 +compute FEP all fep ${TK} pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_dlambda atom charge 1 v_dq1 atom charge 2 v_dq2 volume yes +compute FEP all fep 300 pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_dlambda atom charge 1 v_dq1 atom charge 2 v_dq2 volume yes -fix FEP all ave/time 20 4000 100000 c_FEP[1] c_FEP[2] file fdti10.fep +fix FEP all ave/time 20 4000 100000 c_FEP[*] file fdti10.fep -dump TRAJ all custom 20000 dump.lammpstrj id mol type element x y z ix iy iz +dump TRAJ all custom 20000 dump.lammpstrj id mol type element xu yu zu dump_modify TRAJ element C H O H run 2000000 PPPM initialization ... extracting TIP4P info from pair style using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339) - G vector (1/distance) = 0.28510443 + G vector (1/distance) = 0.28556787 grid = 15 15 15 stencil order = 5 - estimated absolute RMS force accuracy = 0.014893999 - estimated relative force accuracy = 4.4852836e-05 + estimated absolute RMS force accuracy = 0.014632842 + estimated relative force accuracy = 4.4066369e-05 using double precision FFTW3 - 3d grid and FFT values/proc = 2744 512 + 3d grid and FFT values/proc = 2352 450 FEP settings ... temperature = 300.000000 tail no @@ -331,2466 +227,443 @@ Neighbor list info ... pair build: half/bin/newton stencil: half/bin/3d/newton bin: standard -adapt lambda = 1 q1 = -0.24 q2 = 0.06 -Per MPI rank memory allocation (min/avg/max) = 12.26 | 12.27 | 12.28 Mbytes ----------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- -TotEng = -3238.4288 KinEng = 666.3859 Temp = 308.7827 -PotEng = -3904.8147 E_bond = 0.3554 E_angle = 1.3855 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 687.1995 -E_coul = 27072.5337 E_long = -31666.2888 Press = -887.2683 -Volume = 11215.5371 ----------------- Step 5000 ----- CPU = 51.2159 (sec) ---------------- -TotEng = -3335.8167 KinEng = 649.2422 Temp = 300.8388 -PotEng = -3985.0589 E_bond = 0.3227 E_angle = 0.5748 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 821.7935 -E_coul = 26860.9449 E_long = -31668.6949 Press = 1541.9346 -Volume = 10821.0717 ----------------- Step 10000 ----- CPU = 103.8712 (sec) ---------------- -TotEng = -3303.6452 KinEng = 639.0660 Temp = 296.1235 -PotEng = -3942.7113 E_bond = 0.0996 E_angle = 0.7205 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.1501 -E_coul = 27002.5192 E_long = -31665.2006 Press = -70.9028 -Volume = 10716.2503 ----------------- Step 15000 ----- CPU = 157.0348 (sec) ---------------- -TotEng = -3270.1086 KinEng = 643.5091 Temp = 298.1823 -PotEng = -3913.6177 E_bond = 0.2313 E_angle = 0.4289 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 802.6937 -E_coul = 26949.0361 E_long = -31666.0078 Press = 1884.1863 -Volume = 10850.7373 ----------------- Step 20000 ----- CPU = 209.6758 (sec) ---------------- -TotEng = -3264.5064 KinEng = 660.0630 Temp = 305.8528 -PotEng = -3924.5694 E_bond = 0.2620 E_angle = 1.2314 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.4062 -E_coul = 27018.3588 E_long = -31665.8278 Press = 31.8180 -Volume = 10825.1112 ----------------- Step 25000 ----- CPU = 265.2904 (sec) ---------------- -TotEng = -3317.2013 KinEng = 630.1309 Temp = 291.9833 -PotEng = -3947.3322 E_bond = 0.3116 E_angle = 0.7358 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.7086 -E_coul = 26971.0424 E_long = -31669.1306 Press = 652.9826 -Volume = 10918.1309 ----------------- Step 30000 ----- CPU = 321.4398 (sec) ---------------- -TotEng = -3351.4168 KinEng = 596.0266 Temp = 276.1803 -PotEng = -3947.4434 E_bond = 0.1118 E_angle = 1.9620 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.8243 -E_coul = 26955.7253 E_long = -31666.0668 Press = 498.7268 -Volume = 10888.8544 ----------------- Step 35000 ----- CPU = 377.0210 (sec) ---------------- -TotEng = -3371.1959 KinEng = 633.2481 Temp = 293.4276 -PotEng = -4004.4440 E_bond = 0.2437 E_angle = 1.0526 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.4139 -E_coul = 26936.8692 E_long = -31668.0235 Press = -878.4471 -Volume = 10942.5746 ----------------- Step 40000 ----- CPU = 432.2822 (sec) ---------------- -TotEng = -3300.4340 KinEng = 671.7197 Temp = 311.2542 -PotEng = -3972.1537 E_bond = 0.2126 E_angle = 1.1020 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.4450 -E_coul = 26961.1040 E_long = -31668.0174 Press = 251.6735 -Volume = 10708.4416 ----------------- Step 45000 ----- CPU = 488.0567 (sec) ---------------- -TotEng = -3268.6017 KinEng = 643.7041 Temp = 298.2726 -PotEng = -3912.3057 E_bond = 1.0686 E_angle = 0.6610 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.7519 -E_coul = 27045.4383 E_long = -31668.2256 Press = -92.2244 -Volume = 10836.8968 ----------------- Step 50000 ----- CPU = 543.5250 (sec) ---------------- -TotEng = -3300.3278 KinEng = 661.0551 Temp = 306.3125 -PotEng = -3961.3829 E_bond = 0.1381 E_angle = 2.3022 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.2770 -E_coul = 26955.5459 E_long = -31667.6461 Press = 632.0050 -Volume = 10782.1259 ----------------- Step 55000 ----- CPU = 597.8180 (sec) ---------------- -TotEng = -3379.3367 KinEng = 628.5280 Temp = 291.2405 -PotEng = -4007.8647 E_bond = 0.3564 E_angle = 1.8735 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.5455 -E_coul = 26871.2171 E_long = -31668.8573 Press = 685.6225 -Volume = 10896.4239 ----------------- Step 60000 ----- CPU = 651.8601 (sec) ---------------- -TotEng = -3364.7945 KinEng = 617.5017 Temp = 286.1312 -PotEng = -3982.2962 E_bond = 2.1694 E_angle = 2.0545 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.2177 -E_coul = 26895.9607 E_long = -31668.6986 Press = 787.1075 -Volume = 10971.5820 ----------------- Step 65000 ----- CPU = 707.5543 (sec) ---------------- -TotEng = -3322.5163 KinEng = 608.8047 Temp = 282.1013 -PotEng = -3931.3210 E_bond = 1.0937 E_angle = 0.7497 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.2853 -E_coul = 26960.4096 E_long = -31664.8593 Press = 752.8217 -Volume = 10866.3010 ----------------- Step 70000 ----- CPU = 762.4834 (sec) ---------------- -TotEng = -3340.7276 KinEng = 638.4137 Temp = 295.8212 -PotEng = -3979.1413 E_bond = 1.1463 E_angle = 1.6793 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.5208 -E_coul = 26944.6029 E_long = -31667.0905 Press = -957.3639 -Volume = 11408.6910 ----------------- Step 75000 ----- CPU = 817.8134 (sec) ---------------- -TotEng = -3333.9967 KinEng = 651.2292 Temp = 301.7595 -PotEng = -3985.2259 E_bond = 0.8435 E_angle = 3.3756 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.4684 -E_coul = 26926.7778 E_long = -31668.6914 Press = 165.6328 -Volume = 10862.8700 ----------------- Step 80000 ----- CPU = 873.5054 (sec) ---------------- -TotEng = -3356.4197 KinEng = 620.3760 Temp = 287.4631 -PotEng = -3976.7957 E_bond = 1.5321 E_angle = 0.5394 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.2256 -E_coul = 26949.7390 E_long = -31664.8318 Press = -567.7401 -Volume = 11141.4486 ----------------- Step 85000 ----- CPU = 929.0921 (sec) ---------------- -TotEng = -3280.6313 KinEng = 655.3744 Temp = 303.6803 -PotEng = -3936.0057 E_bond = 1.1022 E_angle = 3.2255 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.8263 -E_coul = 27032.6604 E_long = -31668.8201 Press = -1290.2168 -Volume = 11170.1613 ----------------- Step 90000 ----- CPU = 984.0665 (sec) ---------------- -TotEng = -3312.2252 KinEng = 642.0373 Temp = 297.5003 -PotEng = -3954.2625 E_bond = 1.6095 E_angle = 1.2538 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.2828 -E_coul = 26951.1656 E_long = -31665.5742 Press = 312.9361 -Volume = 10916.6185 ----------------- Step 95000 ----- CPU = 1038.9651 (sec) ---------------- -TotEng = -3321.7822 KinEng = 634.7187 Temp = 294.1091 -PotEng = -3956.5009 E_bond = 1.3923 E_angle = 1.3670 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.9508 -E_coul = 27005.1455 E_long = -31669.3564 Press = -768.1237 -Volume = 11123.6582 -adapt lambda = 0.95 q1 = -0.228 q2 = 0.057 ----------------- Step 100000 ----- CPU = 1094.0497 (sec) ---------------- -TotEng = -3242.7723 KinEng = 657.4354 Temp = 304.6353 -PotEng = -3900.2077 E_bond = 0.4630 E_angle = 0.8479 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 684.8003 -E_coul = 27081.8195 E_long = -31668.1384 Press = -318.8299 -Volume = 10871.5900 ----------------- Step 105000 ----- CPU = 1146.3711 (sec) ---------------- -TotEng = -3295.7549 KinEng = 663.2122 Temp = 307.3121 -PotEng = -3958.9672 E_bond = 1.1863 E_angle = 1.5790 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 656.3895 -E_coul = 27052.0860 E_long = -31670.2078 Press = -1576.9773 -Volume = 11037.5010 ----------------- Step 110000 ----- CPU = 1197.0431 (sec) ---------------- -TotEng = -3287.0193 KinEng = 649.1851 Temp = 300.8123 -PotEng = -3936.2044 E_bond = 1.0215 E_angle = 2.8465 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.5450 -E_coul = 27037.5336 E_long = -31669.1510 Press = -1464.0354 -Volume = 11321.6192 ----------------- Step 115000 ----- CPU = 1247.7716 (sec) ---------------- -TotEng = -3311.5134 KinEng = 658.6436 Temp = 305.1952 -PotEng = -3970.1571 E_bond = 0.6856 E_angle = 0.7784 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.2799 -E_coul = 26978.7782 E_long = -31667.6790 Press = -852.6587 -Volume = 11193.3207 ----------------- Step 120000 ----- CPU = 1299.1734 (sec) ---------------- -TotEng = -3353.8475 KinEng = 638.8277 Temp = 296.0131 -PotEng = -3992.6751 E_bond = 0.3809 E_angle = 1.9922 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.4726 -E_coul = 26898.9044 E_long = -31666.4253 Press = 192.2667 -Volume = 10968.1679 ----------------- Step 125000 ----- CPU = 1355.2034 (sec) ---------------- -TotEng = -3311.2379 KinEng = 640.6164 Temp = 296.8419 -PotEng = -3951.8543 E_bond = 0.8675 E_angle = 3.1351 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.0879 -E_coul = 26949.5552 E_long = -31664.5000 Press = 465.9414 -Volume = 11047.7837 ----------------- Step 130000 ----- CPU = 1410.9162 (sec) ---------------- -TotEng = -3275.3458 KinEng = 669.7630 Temp = 310.3475 -PotEng = -3945.1088 E_bond = 0.6802 E_angle = 1.5983 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.3980 -E_coul = 27011.9268 E_long = -31666.7121 Press = -716.1341 -Volume = 11047.4197 ----------------- Step 135000 ----- CPU = 1467.2279 (sec) ---------------- -TotEng = -3243.0579 KinEng = 655.5438 Temp = 303.7588 -PotEng = -3898.6017 E_bond = 0.5433 E_angle = 0.9613 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.2150 -E_coul = 27019.3814 E_long = -31666.7027 Press = 403.1722 -Volume = 11203.9914 ----------------- Step 140000 ----- CPU = 1523.6375 (sec) ---------------- -TotEng = -3350.4879 KinEng = 672.8658 Temp = 311.7853 -PotEng = -4023.3537 E_bond = 0.3629 E_angle = 1.3447 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.3335 -E_coul = 26887.5768 E_long = -31670.9716 Press = 210.7947 -Volume = 10743.4321 ----------------- Step 145000 ----- CPU = 1579.3423 (sec) ---------------- -TotEng = -3343.6416 KinEng = 612.8459 Temp = 283.9739 -PotEng = -3956.4875 E_bond = 0.6743 E_angle = 1.6793 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 827.4844 -E_coul = 26882.7734 E_long = -31669.0988 Press = 1441.0026 -Volume = 11083.5728 ----------------- Step 150000 ----- CPU = 1633.6164 (sec) ---------------- -TotEng = -3280.2900 KinEng = 694.6386 Temp = 321.8741 -PotEng = -3974.9287 E_bond = 0.5583 E_angle = 1.5379 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.5503 -E_coul = 26947.4837 E_long = -31668.0588 Press = 274.4745 -Volume = 10880.5380 ----------------- Step 155000 ----- CPU = 1690.0036 (sec) ---------------- -TotEng = -3324.7883 KinEng = 647.3400 Temp = 299.9574 -PotEng = -3972.1283 E_bond = 0.8767 E_angle = 1.4087 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.6817 -E_coul = 26941.2329 E_long = -31665.3283 Press = 323.3037 -Volume = 10675.7932 ----------------- Step 160000 ----- CPU = 1746.9902 (sec) ---------------- -TotEng = -3299.2891 KinEng = 661.0284 Temp = 306.3002 -PotEng = -3960.3174 E_bond = 0.8343 E_angle = 1.2199 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.6775 -E_coul = 26930.0222 E_long = -31669.0713 Press = 1204.0623 -Volume = 10697.8634 ----------------- Step 165000 ----- CPU = 1803.3718 (sec) ---------------- -TotEng = -3321.3987 KinEng = 653.4194 Temp = 302.7744 -PotEng = -3974.8181 E_bond = 0.5055 E_angle = 0.6169 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.6164 -E_coul = 26904.2502 E_long = -31668.8070 Press = 849.2124 -Volume = 10904.9624 ----------------- Step 170000 ----- CPU = 1858.6677 (sec) ---------------- -TotEng = -3331.1358 KinEng = 647.9590 Temp = 300.2442 -PotEng = -3979.0948 E_bond = 0.9918 E_angle = 2.2343 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.8852 -E_coul = 26988.0707 E_long = -31668.2767 Press = -1267.3062 -Volume = 11049.4308 ----------------- Step 175000 ----- CPU = 1914.1124 (sec) ---------------- -TotEng = -3369.4098 KinEng = 641.2188 Temp = 297.1210 -PotEng = -4010.6286 E_bond = 0.5064 E_angle = 2.1078 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.5051 -E_coul = 26867.1641 E_long = -31666.9120 Press = 38.8437 -Volume = 11148.5273 ----------------- Step 180000 ----- CPU = 1969.4189 (sec) ---------------- -TotEng = -3334.4336 KinEng = 643.4136 Temp = 298.1380 -PotEng = -3977.8473 E_bond = 0.1585 E_angle = 1.9893 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.4203 -E_coul = 26936.0305 E_long = -31668.4459 Press = -125.1326 -Volume = 11116.3214 ----------------- Step 185000 ----- CPU = 2025.6076 (sec) ---------------- -TotEng = -3303.5669 KinEng = 650.7552 Temp = 301.5399 -PotEng = -3954.3221 E_bond = 0.4152 E_angle = 1.5748 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.3623 -E_coul = 26960.7817 E_long = -31665.4561 Press = 6.1221 -Volume = 11102.5217 ----------------- Step 190000 ----- CPU = 2081.5627 (sec) ---------------- -TotEng = -3360.8678 KinEng = 640.2984 Temp = 296.6945 -PotEng = -4001.1662 E_bond = 0.3345 E_angle = 1.8199 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.6720 -E_coul = 26908.4798 E_long = -31669.4725 Press = 357.1182 -Volume = 10806.9274 ----------------- Step 195000 ----- CPU = 2135.7414 (sec) ---------------- -TotEng = -3329.7702 KinEng = 618.1422 Temp = 286.4280 -PotEng = -3947.9124 E_bond = 0.2600 E_angle = 1.4125 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.2150 -E_coul = 26931.6292 E_long = -31665.4292 Press = 745.3542 -Volume = 10920.4477 -adapt lambda = 0.9 q1 = -0.216 q2 = 0.054 ----------------- Step 200000 ----- CPU = 2189.7051 (sec) ---------------- -TotEng = -3242.9155 KinEng = 648.7907 Temp = 300.6296 -PotEng = -3891.7062 E_bond = 0.5748 E_angle = 0.8721 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.6283 -E_coul = 27081.1865 E_long = -31668.9679 Press = -628.7188 -Volume = 10985.1023 ----------------- Step 205000 ----- CPU = 2240.1020 (sec) ---------------- -TotEng = -3268.8985 KinEng = 623.4008 Temp = 288.8647 -PotEng = -3892.2993 E_bond = 0.2744 E_angle = 1.8840 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.7305 -E_coul = 27027.0305 E_long = -31669.2188 Press = 683.3985 -Volume = 10918.6674 ----------------- Step 210000 ----- CPU = 2290.1771 (sec) ---------------- -TotEng = -3357.8135 KinEng = 650.1500 Temp = 301.2594 -PotEng = -4007.9634 E_bond = 0.5337 E_angle = 0.5313 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.0418 -E_coul = 26891.5531 E_long = -31666.6234 Press = -173.0635 -Volume = 11136.9420 ----------------- Step 215000 ----- CPU = 2341.9620 (sec) ---------------- -TotEng = -3277.8135 KinEng = 652.2864 Temp = 302.2494 -PotEng = -3930.1000 E_bond = 0.2144 E_angle = 1.1704 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.2743 -E_coul = 27031.4561 E_long = -31666.2152 Press = -783.7720 -Volume = 11080.1234 ----------------- Step 220000 ----- CPU = 2394.1390 (sec) ---------------- -TotEng = -3258.6810 KinEng = 650.3197 Temp = 301.3381 -PotEng = -3909.0007 E_bond = 0.8447 E_angle = 0.8568 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.5912 -E_coul = 27017.5288 E_long = -31664.8221 Press = 10.4350 -Volume = 11072.5036 ----------------- Step 225000 ----- CPU = 2449.7275 (sec) ---------------- -TotEng = -3352.5051 KinEng = 632.2203 Temp = 292.9514 -PotEng = -3984.7254 E_bond = 1.4952 E_angle = 1.4931 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.4849 -E_coul = 26937.8603 E_long = -31666.0590 Press = -131.4237 -Volume = 10971.6985 ----------------- Step 230000 ----- CPU = 2504.8543 (sec) ---------------- -TotEng = -3344.0398 KinEng = 644.2435 Temp = 298.5226 -PotEng = -3988.2833 E_bond = 0.6013 E_angle = 0.6982 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.7592 -E_coul = 26931.4996 E_long = -31669.8416 Press = -249.9668 -Volume = 11082.7434 ----------------- Step 235000 ----- CPU = 2559.8009 (sec) ---------------- -TotEng = -3313.1917 KinEng = 666.3282 Temp = 308.7559 -PotEng = -3979.5198 E_bond = 0.2061 E_angle = 1.4350 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.2036 -E_coul = 26964.7622 E_long = -31668.1267 Press = -567.8442 -Volume = 11008.3335 ----------------- Step 240000 ----- CPU = 2614.5414 (sec) ---------------- -TotEng = -3296.9349 KinEng = 644.3328 Temp = 298.5640 -PotEng = -3941.2677 E_bond = 0.2896 E_angle = 1.7019 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.5158 -E_coul = 27005.7868 E_long = -31666.5618 Press = -480.1116 -Volume = 11159.0381 ----------------- Step 245000 ----- CPU = 2670.0786 (sec) ---------------- -TotEng = -3242.0932 KinEng = 647.8857 Temp = 300.2102 -PotEng = -3889.9789 E_bond = 1.7715 E_angle = 1.0061 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.6079 -E_coul = 27057.1342 E_long = -31666.4986 Press = 94.3884 -Volume = 11081.2836 ----------------- Step 250000 ----- CPU = 2727.0166 (sec) ---------------- -TotEng = -3257.8677 KinEng = 664.9930 Temp = 308.1372 -PotEng = -3922.8607 E_bond = 1.1802 E_angle = 0.5243 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.7770 -E_coul = 26954.2681 E_long = -31666.6102 Press = 1458.6951 -Volume = 10871.9408 ----------------- Step 255000 ----- CPU = 2783.5780 (sec) ---------------- -TotEng = -3294.3954 KinEng = 629.9877 Temp = 291.9169 -PotEng = -3924.3830 E_bond = 0.5922 E_angle = 1.0125 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.7035 -E_coul = 27031.1626 E_long = -31663.8538 Press = -506.2190 -Volume = 11092.1662 ----------------- Step 260000 ----- CPU = 2839.5203 (sec) ---------------- -TotEng = -3263.8464 KinEng = 687.5157 Temp = 318.5736 -PotEng = -3951.3622 E_bond = 0.9475 E_angle = 1.0739 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.7915 -E_coul = 26958.6661 E_long = -31664.8412 Press = 5.4195 -Volume = 11260.1574 ----------------- Step 265000 ----- CPU = 2894.6401 (sec) ---------------- -TotEng = -3313.9831 KinEng = 668.5370 Temp = 309.7794 -PotEng = -3982.5202 E_bond = 0.4702 E_angle = 1.4305 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.7670 -E_coul = 26912.0974 E_long = -31667.2853 Press = 235.2419 -Volume = 11081.1685 ----------------- Step 270000 ----- CPU = 2950.6917 (sec) ---------------- -TotEng = -3361.7956 KinEng = 612.5257 Temp = 283.8255 -PotEng = -3974.3213 E_bond = 0.6447 E_angle = 0.8808 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.1675 -E_coul = 26941.9580 E_long = -31666.9723 Press = 225.5484 -Volume = 10819.6100 ----------------- Step 275000 ----- CPU = 3005.0032 (sec) ---------------- -TotEng = -3235.9166 KinEng = 674.5175 Temp = 312.5506 -PotEng = -3910.4341 E_bond = 0.6148 E_angle = 2.4868 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.0128 -E_coul = 27029.6593 E_long = -31661.2078 Press = -11.6046 -Volume = 11075.1903 ----------------- Step 280000 ----- CPU = 3059.4066 (sec) ---------------- -TotEng = -3309.1743 KinEng = 639.6309 Temp = 296.3852 -PotEng = -3948.8052 E_bond = 0.7537 E_angle = 2.0382 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.9856 -E_coul = 26941.7689 E_long = -31666.3516 Press = 729.7464 -Volume = 10868.2205 ----------------- Step 285000 ----- CPU = 3114.6345 (sec) ---------------- -TotEng = -3345.2183 KinEng = 652.7967 Temp = 302.4859 -PotEng = -3998.0151 E_bond = 0.9151 E_angle = 1.0907 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.6830 -E_coul = 26930.6823 E_long = -31665.3862 Press = -768.0709 -Volume = 11135.0905 ----------------- Step 290000 ----- CPU = 3170.1418 (sec) ---------------- -TotEng = -3369.7247 KinEng = 646.2058 Temp = 299.4318 -PotEng = -4015.9305 E_bond = 0.7896 E_angle = 1.2234 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.9566 -E_coul = 26875.5124 E_long = -31665.4125 Press = 164.5855 -Volume = 10969.4532 ----------------- Step 295000 ----- CPU = 3224.6381 (sec) ---------------- -TotEng = -3326.5567 KinEng = 592.8117 Temp = 274.6906 -PotEng = -3919.3684 E_bond = 0.6725 E_angle = 1.2448 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 686.6326 -E_coul = 27058.8533 E_long = -31666.7715 Press = -1093.1540 -Volume = 11263.6016 -adapt lambda = 0.85 q1 = -0.204 q2 = 0.051 ----------------- Step 300000 ----- CPU = 3279.0451 (sec) ---------------- -TotEng = -3311.9404 KinEng = 635.9700 Temp = 294.6889 -PotEng = -3947.9103 E_bond = 1.0250 E_angle = 2.7876 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.0964 -E_coul = 26978.1632 E_long = -31664.9826 Press = -124.4636 -Volume = 10977.6414 ----------------- Step 305000 ----- CPU = 3330.4259 (sec) ---------------- -TotEng = -3297.0243 KinEng = 662.5603 Temp = 307.0100 -PotEng = -3959.5846 E_bond = 0.0465 E_angle = 2.6438 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.4372 -E_coul = 26918.8730 E_long = -31667.5851 Press = 700.4153 -Volume = 11145.0912 ----------------- Step 310000 ----- CPU = 3380.4013 (sec) ---------------- -TotEng = -3377.9762 KinEng = 619.1751 Temp = 286.9066 -PotEng = -3997.1513 E_bond = 0.4824 E_angle = 2.1661 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.1327 -E_coul = 26928.5990 E_long = -31666.5315 Press = -526.0275 -Volume = 10979.5030 ----------------- Step 315000 ----- CPU = 3432.1943 (sec) ---------------- -TotEng = -3333.1127 KinEng = 655.7097 Temp = 303.8356 -PotEng = -3988.8224 E_bond = 0.3932 E_angle = 1.5410 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.7757 -E_coul = 26951.2308 E_long = -31666.7631 Press = -133.8123 -Volume = 10746.9844 ----------------- Step 320000 ----- CPU = 3484.3880 (sec) ---------------- -TotEng = -3299.4780 KinEng = 659.9422 Temp = 305.7968 -PotEng = -3959.4201 E_bond = 0.4442 E_angle = 2.2478 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.7156 -E_coul = 26963.2501 E_long = -31666.0779 Press = 70.1378 -Volume = 10869.9332 ----------------- Step 325000 ----- CPU = 3539.7211 (sec) ---------------- -TotEng = -3225.1913 KinEng = 666.4041 Temp = 308.7911 -PotEng = -3891.5954 E_bond = 4.1155 E_angle = 1.6453 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.9672 -E_coul = 27013.2292 E_long = -31662.5526 Press = 525.6162 -Volume = 11319.9930 ----------------- Step 330000 ----- CPU = 3594.5656 (sec) ---------------- -TotEng = -3296.2514 KinEng = 648.1589 Temp = 300.3368 -PotEng = -3944.4103 E_bond = 0.4323 E_angle = 1.4917 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.8845 -E_coul = 26941.6726 E_long = -31666.8913 Press = 569.2253 -Volume = 11181.6489 ----------------- Step 335000 ----- CPU = 3650.3737 (sec) ---------------- -TotEng = -3357.5736 KinEng = 611.6395 Temp = 283.4149 -PotEng = -3969.2131 E_bond = 0.8284 E_angle = 1.5776 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.5031 -E_coul = 26972.1062 E_long = -31668.2283 Press = -705.2135 -Volume = 11017.6021 ----------------- Step 340000 ----- CPU = 3705.1830 (sec) ---------------- -TotEng = -3318.8720 KinEng = 654.4528 Temp = 303.2532 -PotEng = -3973.3248 E_bond = 0.9978 E_angle = 3.0616 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 810.2453 -E_coul = 26877.8261 E_long = -31665.4556 Press = 1151.6538 -Volume = 10965.4603 ----------------- Step 345000 ----- CPU = 3759.7900 (sec) ---------------- -TotEng = -3306.5341 KinEng = 656.9941 Temp = 304.4308 -PotEng = -3963.5282 E_bond = 0.7370 E_angle = 0.5374 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.5988 -E_coul = 26974.6555 E_long = -31668.0570 Press = 62.7932 -Volume = 10941.2987 ----------------- Step 350000 ----- CPU = 3815.9169 (sec) ---------------- -TotEng = -3242.0745 KinEng = 670.6735 Temp = 310.7694 -PotEng = -3912.7481 E_bond = 0.6554 E_angle = 1.1886 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.6668 -E_coul = 27048.8309 E_long = -31666.0898 Press = -85.6917 -Volume = 10929.3189 ----------------- Step 355000 ----- CPU = 3871.6877 (sec) ---------------- -TotEng = -3269.9191 KinEng = 646.2347 Temp = 299.4452 -PotEng = -3916.1538 E_bond = 1.0458 E_angle = 1.1933 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.7785 -E_coul = 27002.0020 E_long = -31668.1733 Press = 174.0338 -Volume = 11134.6169 ----------------- Step 360000 ----- CPU = 3926.5439 (sec) ---------------- -TotEng = -3304.2228 KinEng = 614.7542 Temp = 284.8582 -PotEng = -3918.9770 E_bond = 1.8163 E_angle = 0.8143 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.0317 -E_coul = 26976.4230 E_long = -31669.0623 Press = 568.9011 -Volume = 11084.6235 ----------------- Step 365000 ----- CPU = 3982.5312 (sec) ---------------- -TotEng = -3268.8058 KinEng = 672.1944 Temp = 311.4741 -PotEng = -3941.0002 E_bond = 0.8903 E_angle = 2.1161 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.6064 -E_coul = 27011.6685 E_long = -31662.2815 Press = -1043.3859 -Volume = 11190.2785 ----------------- Step 370000 ----- CPU = 4038.6133 (sec) ---------------- -TotEng = -3335.2048 KinEng = 622.6982 Temp = 288.5392 -PotEng = -3957.9030 E_bond = 1.4499 E_angle = 1.6241 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.4923 -E_coul = 26940.7263 E_long = -31667.1956 Press = 639.4420 -Volume = 11018.1173 ----------------- Step 375000 ----- CPU = 4094.8092 (sec) ---------------- -TotEng = -3299.7190 KinEng = 652.7558 Temp = 302.4669 -PotEng = -3952.4748 E_bond = 1.7722 E_angle = 2.2402 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.7898 -E_coul = 26973.7718 E_long = -31667.0488 Press = 190.6581 -Volume = 10831.9803 ----------------- Step 380000 ----- CPU = 4150.0022 (sec) ---------------- -TotEng = -3311.0831 KinEng = 651.0803 Temp = 301.6905 -PotEng = -3962.1634 E_bond = 2.2209 E_angle = 1.1954 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 686.9475 -E_coul = 27010.4451 E_long = -31662.9723 Press = -1419.6007 -Volume = 11087.9134 ----------------- Step 385000 ----- CPU = 4206.4699 (sec) ---------------- -TotEng = -3410.2187 KinEng = 579.1981 Temp = 268.3825 -PotEng = -3989.4168 E_bond = 3.9347 E_angle = 0.8895 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.3433 -E_coul = 26956.4533 E_long = -31668.0376 Press = -612.0198 -Volume = 10639.0176 ----------------- Step 390000 ----- CPU = 4261.7795 (sec) ---------------- -TotEng = -3312.5874 KinEng = 632.7135 Temp = 293.1799 -PotEng = -3945.3009 E_bond = 2.5283 E_angle = 0.6773 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.8020 -E_coul = 26988.5273 E_long = -31664.8359 Press = -381.5326 -Volume = 11166.7804 ----------------- Step 395000 ----- CPU = 4317.7022 (sec) ---------------- -TotEng = -3334.8344 KinEng = 641.1754 Temp = 297.1009 -PotEng = -3976.0098 E_bond = 1.0671 E_angle = 0.9197 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.6646 -E_coul = 26935.2054 E_long = -31666.8665 Press = 94.4417 -Volume = 10924.6540 -adapt lambda = 0.8 q1 = -0.192 q2 = 0.048 ----------------- Step 400000 ----- CPU = 4373.7389 (sec) ---------------- -TotEng = -3238.6581 KinEng = 673.5246 Temp = 312.0905 -PotEng = -3912.1827 E_bond = 2.7899 E_angle = 1.2900 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.1250 -E_coul = 27057.5651 E_long = -31666.9527 Press = -656.5921 -Volume = 11158.9136 ----------------- Step 405000 ----- CPU = 4425.0371 (sec) ---------------- -TotEng = -3247.4051 KinEng = 685.7988 Temp = 317.7780 -PotEng = -3933.2038 E_bond = 1.1098 E_angle = 0.4031 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.4109 -E_coul = 27019.0821 E_long = -31666.2097 Press = -184.9011 -Volume = 11026.6260 ----------------- Step 410000 ----- CPU = 4477.0017 (sec) ---------------- -TotEng = -3306.5912 KinEng = 644.3895 Temp = 298.5902 -PotEng = -3950.9807 E_bond = 3.9852 E_angle = 1.4771 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 819.7305 -E_coul = 26889.5240 E_long = -31665.6975 Press = 1849.3274 -Volume = 10788.7809 ----------------- Step 415000 ----- CPU = 4528.4110 (sec) ---------------- -TotEng = -3279.3923 KinEng = 635.2518 Temp = 294.3561 -PotEng = -3914.6442 E_bond = 2.4275 E_angle = 1.9968 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.2668 -E_coul = 27007.6229 E_long = -31664.9582 Press = -220.6380 -Volume = 11353.6689 ----------------- Step 420000 ----- CPU = 4579.1097 (sec) ---------------- -TotEng = -3308.0565 KinEng = 644.2791 Temp = 298.5391 -PotEng = -3952.3357 E_bond = 0.6445 E_angle = 3.9890 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.0556 -E_coul = 26950.6747 E_long = -31665.6994 Press = 714.7563 -Volume = 10720.5758 ----------------- Step 425000 ----- CPU = 4634.5807 (sec) ---------------- -TotEng = -3270.5926 KinEng = 641.4313 Temp = 297.2195 -PotEng = -3912.0239 E_bond = 3.4049 E_angle = 3.2546 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.9168 -E_coul = 27050.8541 E_long = -31667.4544 Press = -398.2223 -Volume = 10920.7900 ----------------- Step 430000 ----- CPU = 4689.8909 (sec) ---------------- -TotEng = -3302.1334 KinEng = 667.1868 Temp = 309.1538 -PotEng = -3969.3202 E_bond = 0.2741 E_angle = 1.4299 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.9322 -E_coul = 26967.9326 E_long = -31667.8889 Press = -304.8656 -Volume = 11036.9056 ----------------- Step 435000 ----- CPU = 4746.3232 (sec) ---------------- -TotEng = -3326.1002 KinEng = 643.8293 Temp = 298.3306 -PotEng = -3969.9295 E_bond = 2.7265 E_angle = 3.7387 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.9342 -E_coul = 26943.8925 E_long = -31667.2213 Press = 294.4594 -Volume = 10815.8054 ----------------- Step 440000 ----- CPU = 4802.5113 (sec) ---------------- -TotEng = -3329.6996 KinEng = 640.5833 Temp = 296.8265 -PotEng = -3970.2829 E_bond = 1.1200 E_angle = 1.2129 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 803.5801 -E_coul = 26890.9997 E_long = -31667.1956 Press = 973.4490 -Volume = 11015.4334 ----------------- Step 445000 ----- CPU = 4857.6116 (sec) ---------------- -TotEng = -3331.6895 KinEng = 658.2833 Temp = 305.0282 -PotEng = -3989.9728 E_bond = 2.2518 E_angle = 2.3666 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.8192 -E_coul = 26909.3049 E_long = -31665.7153 Press = 141.8378 -Volume = 10935.5506 ----------------- Step 450000 ----- CPU = 4912.8888 (sec) ---------------- -TotEng = -3331.6743 KinEng = 630.4501 Temp = 292.1312 -PotEng = -3962.1244 E_bond = 1.7273 E_angle = 2.3680 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.0327 -E_coul = 26944.8346 E_long = -31664.0870 Press = 125.6148 -Volume = 10897.5988 ----------------- Step 455000 ----- CPU = 4967.6120 (sec) ---------------- -TotEng = -3329.5597 KinEng = 649.7349 Temp = 301.0671 -PotEng = -3979.2946 E_bond = 2.0772 E_angle = 1.7278 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.0854 -E_coul = 26947.9103 E_long = -31665.0954 Press = -414.3524 -Volume = 10995.8600 ----------------- Step 460000 ----- CPU = 5023.0846 (sec) ---------------- -TotEng = -3379.6204 KinEng = 619.1567 Temp = 286.8981 -PotEng = -3998.7771 E_bond = 1.4201 E_angle = 2.1667 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.6072 -E_coul = 26914.0580 E_long = -31665.0291 Press = -252.4319 -Volume = 10872.4329 ----------------- Step 465000 ----- CPU = 5078.5050 (sec) ---------------- -TotEng = -3301.1408 KinEng = 643.6139 Temp = 298.2308 -PotEng = -3944.7547 E_bond = 1.2768 E_angle = 2.6212 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.9152 -E_coul = 26988.7890 E_long = -31666.3570 Press = -162.1364 -Volume = 11003.9643 ----------------- Step 470000 ----- CPU = 5133.1449 (sec) ---------------- -TotEng = -3294.9279 KinEng = 643.7383 Temp = 298.2885 -PotEng = -3938.6662 E_bond = 2.2761 E_angle = 2.8392 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.7908 -E_coul = 26989.8398 E_long = -31664.4121 Press = -428.5520 -Volume = 10980.2391 ----------------- Step 475000 ----- CPU = 5187.7426 (sec) ---------------- -TotEng = -3308.4577 KinEng = 685.8159 Temp = 317.7859 -PotEng = -3994.2736 E_bond = 1.9560 E_angle = 0.9429 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.7780 -E_coul = 26894.7893 E_long = -31664.7398 Press = 146.4570 -Volume = 10962.3981 ----------------- Step 480000 ----- CPU = 5243.1179 (sec) ---------------- -TotEng = -3274.6729 KinEng = 616.4525 Temp = 285.6451 -PotEng = -3891.1254 E_bond = 1.7482 E_angle = 1.7069 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 681.0573 -E_coul = 27089.7416 E_long = -31665.3793 Press = -691.9540 -Volume = 11091.3491 ----------------- Step 485000 ----- CPU = 5298.5418 (sec) ---------------- -TotEng = -3370.3470 KinEng = 644.9884 Temp = 298.8678 -PotEng = -4015.3354 E_bond = 0.7480 E_angle = 2.7842 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.1976 -E_coul = 26913.5489 E_long = -31668.6141 Press = -710.0505 -Volume = 10931.0493 ----------------- Step 490000 ----- CPU = 5353.1757 (sec) ---------------- -TotEng = -3326.1893 KinEng = 641.8742 Temp = 297.4247 -PotEng = -3968.0635 E_bond = 1.7690 E_angle = 1.0967 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.9522 -E_coul = 26912.1594 E_long = -31668.0406 Press = 467.1757 -Volume = 11059.3317 ----------------- Step 495000 ----- CPU = 5408.2243 (sec) ---------------- -TotEng = -3323.9051 KinEng = 633.1894 Temp = 293.4004 -PotEng = -3957.0945 E_bond = 1.4692 E_angle = 2.3043 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.7558 -E_coul = 26932.4150 E_long = -31665.0388 Press = 156.0522 -Volume = 11051.0015 -adapt lambda = 0.75 q1 = -0.18 q2 = 0.045 ----------------- Step 500000 ----- CPU = 5464.4946 (sec) ---------------- -TotEng = -3346.9410 KinEng = 647.2998 Temp = 299.9388 -PotEng = -3994.2407 E_bond = 1.5422 E_angle = 2.9660 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.5565 -E_coul = 26913.7500 E_long = -31664.0554 Press = -19.8046 -Volume = 10846.9729 ----------------- Step 505000 ----- CPU = 5516.7120 (sec) ---------------- -TotEng = -3350.3705 KinEng = 627.5256 Temp = 290.7760 -PotEng = -3977.8961 E_bond = 1.1860 E_angle = 1.9971 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.8740 -E_coul = 26910.8946 E_long = -31668.8479 Press = 92.2291 -Volume = 10972.7478 ----------------- Step 510000 ----- CPU = 5568.7630 (sec) ---------------- -TotEng = -3236.5258 KinEng = 673.4383 Temp = 312.0505 -PotEng = -3909.9641 E_bond = 1.8004 E_angle = 1.3550 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 808.3573 -E_coul = 26941.3496 E_long = -31662.8264 Press = 1417.9705 -Volume = 11078.1587 ----------------- Step 515000 ----- CPU = 5620.2331 (sec) ---------------- -TotEng = -3270.5906 KinEng = 669.8172 Temp = 310.3727 -PotEng = -3940.4079 E_bond = 0.6008 E_angle = 2.1946 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.1315 -E_coul = 26978.0815 E_long = -31665.4163 Press = 615.1712 -Volume = 10920.4703 ----------------- Step 520000 ----- CPU = 5670.8575 (sec) ---------------- -TotEng = -3292.9978 KinEng = 657.0905 Temp = 304.4755 -PotEng = -3950.0883 E_bond = 1.6944 E_angle = 2.6631 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.2648 -E_coul = 26985.1720 E_long = -31665.8825 Press = -143.4431 -Volume = 10962.3170 ----------------- Step 525000 ----- CPU = 5725.5948 (sec) ---------------- -TotEng = -3293.7102 KinEng = 649.9827 Temp = 301.1819 -PotEng = -3943.6929 E_bond = 1.2451 E_angle = 2.1819 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.7637 -E_coul = 26947.5775 E_long = -31665.4610 Press = 462.2283 -Volume = 11039.5792 ----------------- Step 530000 ----- CPU = 5780.6244 (sec) ---------------- -TotEng = -3311.8490 KinEng = 653.4276 Temp = 302.7782 -PotEng = -3965.2766 E_bond = 2.7811 E_angle = 2.3489 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.4936 -E_coul = 26945.1977 E_long = -31664.0979 Press = 31.6098 -Volume = 11083.4627 ----------------- Step 535000 ----- CPU = 5835.8924 (sec) ---------------- -TotEng = -3353.7725 KinEng = 657.1180 Temp = 304.4882 -PotEng = -4010.8905 E_bond = 1.5063 E_angle = 1.5013 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.1199 -E_coul = 26876.5176 E_long = -31665.5355 Press = -66.0955 -Volume = 11031.8394 ----------------- Step 540000 ----- CPU = 5890.8930 (sec) ---------------- -TotEng = -3364.4542 KinEng = 637.1863 Temp = 295.2525 -PotEng = -4001.6405 E_bond = 0.2327 E_angle = 4.1396 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 861.6320 -E_coul = 26796.8713 E_long = -31664.5161 Press = 1830.9664 -Volume = 10984.2866 ----------------- Step 545000 ----- CPU = 5943.9238 (sec) ---------------- -TotEng = -3312.0382 KinEng = 641.6934 Temp = 297.3409 -PotEng = -3953.7316 E_bond = 2.4834 E_angle = 1.2780 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.6233 -E_coul = 26960.7498 E_long = -31666.8660 Press = -216.7845 -Volume = 11218.4189 ----------------- Step 550000 ----- CPU = 5997.9126 (sec) ---------------- -TotEng = -3264.2544 KinEng = 650.0904 Temp = 301.2318 -PotEng = -3914.3448 E_bond = 1.9951 E_angle = 1.2793 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.7727 -E_coul = 27033.7588 E_long = -31665.1507 Press = -410.2072 -Volume = 11074.4802 ----------------- Step 555000 ----- CPU = 6053.6810 (sec) ---------------- -TotEng = -3268.1571 KinEng = 685.9355 Temp = 317.8414 -PotEng = -3954.0926 E_bond = 0.2439 E_angle = 0.8163 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.4395 -E_coul = 26995.4432 E_long = -31666.0355 Press = -672.2028 -Volume = 11136.3760 ----------------- Step 560000 ----- CPU = 6109.9092 (sec) ---------------- -TotEng = -3307.6925 KinEng = 626.2125 Temp = 290.1676 -PotEng = -3933.9050 E_bond = 2.0007 E_angle = 1.2689 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 670.6773 -E_coul = 27057.9140 E_long = -31665.7660 Press = -1271.6820 -Volume = 11123.8333 ----------------- Step 565000 ----- CPU = 6165.3198 (sec) ---------------- -TotEng = -3284.0848 KinEng = 667.6833 Temp = 309.3838 -PotEng = -3951.7681 E_bond = 0.6407 E_angle = 1.3517 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.4421 -E_coul = 27012.1508 E_long = -31665.3534 Press = -335.6264 -Volume = 10815.3495 ----------------- Step 570000 ----- CPU = 6220.8564 (sec) ---------------- -TotEng = -3310.2989 KinEng = 636.3926 Temp = 294.8847 -PotEng = -3946.6915 E_bond = 1.1423 E_angle = 0.6467 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.1889 -E_coul = 26981.3688 E_long = -31665.0381 Press = -154.9040 -Volume = 11092.7774 ----------------- Step 575000 ----- CPU = 6275.8379 (sec) ---------------- -TotEng = -3313.5387 KinEng = 644.4556 Temp = 298.6208 -PotEng = -3957.9943 E_bond = 1.9977 E_angle = 1.7988 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 798.8112 -E_coul = 26906.7225 E_long = -31667.3244 Press = 1256.1790 -Volume = 10880.9202 ----------------- Step 580000 ----- CPU = 6331.5787 (sec) ---------------- -TotEng = -3327.1254 KinEng = 644.6287 Temp = 298.7010 -PotEng = -3971.7540 E_bond = 3.0313 E_angle = 1.3458 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.7631 -E_coul = 26938.6236 E_long = -31664.5179 Press = -167.8054 -Volume = 11149.8298 ----------------- Step 585000 ----- CPU = 6386.2899 (sec) ---------------- -TotEng = -3252.9825 KinEng = 680.5921 Temp = 315.3654 -PotEng = -3933.5745 E_bond = 2.7948 E_angle = 1.7633 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.6628 -E_coul = 26934.6841 E_long = -31665.4795 Press = 1174.8384 -Volume = 10903.1426 ----------------- Step 590000 ----- CPU = 6440.9396 (sec) ---------------- -TotEng = -3301.2007 KinEng = 642.0381 Temp = 297.5007 -PotEng = -3943.2388 E_bond = 3.1860 E_angle = 1.5967 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.2811 -E_coul = 26944.4435 E_long = -31664.7461 Press = 710.6074 -Volume = 10947.3068 ----------------- Step 595000 ----- CPU = 6496.8661 (sec) ---------------- -TotEng = -3287.4358 KinEng = 649.7662 Temp = 301.0816 -PotEng = -3937.2020 E_bond = 3.0508 E_angle = 1.3188 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.0436 -E_coul = 26977.4067 E_long = -31666.0219 Press = -17.1168 -Volume = 10907.5550 -adapt lambda = 0.7 q1 = -0.168 q2 = 0.042 ----------------- Step 600000 ----- CPU = 6552.6164 (sec) ---------------- -TotEng = -3281.1810 KinEng = 663.9890 Temp = 307.6720 -PotEng = -3945.1700 E_bond = 0.2975 E_angle = 2.6069 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.1129 -E_coul = 26919.6032 E_long = -31666.7905 Press = 1250.3016 -Volume = 11083.0232 ----------------- Step 605000 ----- CPU = 6602.5000 (sec) ---------------- -TotEng = -3301.7978 KinEng = 665.3831 Temp = 308.3180 -PotEng = -3967.1809 E_bond = 0.9384 E_angle = 0.4353 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.3219 -E_coul = 26995.8737 E_long = -31663.7502 Press = -1090.6992 -Volume = 11073.8516 ----------------- Step 610000 ----- CPU = 6653.0304 (sec) ---------------- -TotEng = -3322.1586 KinEng = 646.1141 Temp = 299.3894 -PotEng = -3968.2728 E_bond = 0.5806 E_angle = 1.1261 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.9841 -E_coul = 26933.4332 E_long = -31667.3967 Press = 94.7401 -Volume = 11065.0994 ----------------- Step 615000 ----- CPU = 6704.5037 (sec) ---------------- -TotEng = -3217.8774 KinEng = 679.5400 Temp = 314.8779 -PotEng = -3897.4174 E_bond = 2.3625 E_angle = 1.3725 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.3605 -E_coul = 27042.0275 E_long = -31665.5404 Press = 78.7259 -Volume = 10933.4873 ----------------- Step 620000 ----- CPU = 6754.8492 (sec) ---------------- -TotEng = -3268.9010 KinEng = 647.2512 Temp = 299.9162 -PotEng = -3916.1521 E_bond = 1.0027 E_angle = 1.1254 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.0170 -E_coul = 27048.8673 E_long = -31669.1646 Press = -676.2053 -Volume = 10971.0680 ----------------- Step 625000 ----- CPU = 6810.7380 (sec) ---------------- -TotEng = -3270.6632 KinEng = 664.3930 Temp = 307.8592 -PotEng = -3935.0562 E_bond = 0.5235 E_angle = 2.2611 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.8157 -E_coul = 27005.0592 E_long = -31661.7158 Press = -416.1257 -Volume = 11080.0869 ----------------- Step 630000 ----- CPU = 6867.6284 (sec) ---------------- -TotEng = -3304.5075 KinEng = 677.3130 Temp = 313.8460 -PotEng = -3981.8205 E_bond = 1.4544 E_angle = 2.2067 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.8841 -E_coul = 26947.2499 E_long = -31664.6156 Press = -509.5949 -Volume = 10981.7115 ----------------- Step 635000 ----- CPU = 6922.8763 (sec) ---------------- -TotEng = -3276.5528 KinEng = 680.5910 Temp = 315.3649 -PotEng = -3957.1439 E_bond = 1.4066 E_angle = 1.5639 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.6719 -E_coul = 26938.9140 E_long = -31666.7003 Press = 932.6063 -Volume = 10773.2345 ----------------- Step 640000 ----- CPU = 6976.7394 (sec) ---------------- -TotEng = -3309.2080 KinEng = 634.3162 Temp = 293.9226 -PotEng = -3943.5243 E_bond = 0.4766 E_angle = 1.6164 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.0390 -E_coul = 26944.8734 E_long = -31664.5297 Press = 903.1847 -Volume = 10995.9710 ----------------- Step 645000 ----- CPU = 7032.5215 (sec) ---------------- -TotEng = -3339.7806 KinEng = 671.1090 Temp = 310.9712 -PotEng = -4010.8896 E_bond = 1.0935 E_angle = 1.8462 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.1138 -E_coul = 26880.9528 E_long = -31665.8960 Press = 285.3407 -Volume = 10962.1361 ----------------- Step 650000 ----- CPU = 7088.1727 (sec) ---------------- -TotEng = -3247.4698 KinEng = 688.5096 Temp = 319.0341 -PotEng = -3935.9794 E_bond = 0.1995 E_angle = 2.5301 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.0837 -E_coul = 27000.2021 E_long = -31665.9948 Press = 315.1042 -Volume = 10671.3384 ----------------- Step 655000 ----- CPU = 7144.1385 (sec) ---------------- -TotEng = -3250.1446 KinEng = 653.6386 Temp = 302.8760 -PotEng = -3903.7831 E_bond = 1.4785 E_angle = 0.8982 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.4442 -E_coul = 27008.5693 E_long = -31666.1734 Press = 468.9945 -Volume = 11169.1291 ----------------- Step 660000 ----- CPU = 7199.0615 (sec) ---------------- -TotEng = -3286.6978 KinEng = 639.4716 Temp = 296.3114 -PotEng = -3926.1694 E_bond = 1.6066 E_angle = 1.4800 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.1281 -E_coul = 26956.5271 E_long = -31666.9112 Press = 1310.9153 -Volume = 10932.3154 ----------------- Step 665000 ----- CPU = 7254.4158 (sec) ---------------- -TotEng = -3340.4525 KinEng = 635.2997 Temp = 294.3783 -PotEng = -3975.7522 E_bond = 0.9907 E_angle = 1.5672 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.7099 -E_coul = 26907.9773 E_long = -31663.9972 Press = 494.9100 -Volume = 11008.5980 ----------------- Step 670000 ----- CPU = 7307.7629 (sec) ---------------- -TotEng = -3292.4009 KinEng = 624.5926 Temp = 289.4169 -PotEng = -3916.9935 E_bond = 0.7176 E_angle = 1.9514 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.2142 -E_coul = 27010.9312 E_long = -31662.8079 Press = 142.4258 -Volume = 10975.9777 ----------------- Step 675000 ----- CPU = 7361.6239 (sec) ---------------- -TotEng = -3277.0129 KinEng = 634.4331 Temp = 293.9767 -PotEng = -3911.4460 E_bond = 1.6076 E_angle = 1.3051 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.7015 -E_coul = 27003.2567 E_long = -31661.3168 Press = 40.9110 -Volume = 11035.9337 ----------------- Step 680000 ----- CPU = 7416.2150 (sec) ---------------- -TotEng = -3378.1959 KinEng = 626.3944 Temp = 290.2518 -PotEng = -4004.5903 E_bond = 0.3180 E_angle = 0.9333 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.8159 -E_coul = 26935.7783 E_long = -31667.4359 Press = -717.8344 -Volume = 10781.7947 ----------------- Step 685000 ----- CPU = 7471.1328 (sec) ---------------- -TotEng = -3277.7814 KinEng = 664.0430 Temp = 307.6971 -PotEng = -3941.8244 E_bond = 0.3277 E_angle = 0.5570 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.3954 -E_coul = 26960.9907 E_long = -31661.0952 Press = 492.7126 -Volume = 10885.1230 ----------------- Step 690000 ----- CPU = 7525.2847 (sec) ---------------- -TotEng = -3267.9027 KinEng = 639.8343 Temp = 296.4795 -PotEng = -3907.7369 E_bond = 1.3995 E_angle = 1.5297 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.9625 -E_coul = 27009.2540 E_long = -31665.8827 Press = 504.4155 -Volume = 10961.1202 ----------------- Step 695000 ----- CPU = 7580.4557 (sec) ---------------- -TotEng = -3233.5878 KinEng = 663.3017 Temp = 307.3536 -PotEng = -3896.8895 E_bond = 2.0066 E_angle = 1.3472 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.7038 -E_coul = 27018.8786 E_long = -31667.8256 Press = 203.0081 -Volume = 11366.4084 -adapt lambda = 0.65 q1 = -0.156 q2 = 0.039 ----------------- Step 700000 ----- CPU = 7636.1396 (sec) ---------------- -TotEng = -3341.3615 KinEng = 657.4687 Temp = 304.6507 -PotEng = -3998.8302 E_bond = 1.2327 E_angle = 2.5924 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.4811 -E_coul = 26926.3194 E_long = -31667.4557 Press = -722.9886 -Volume = 11205.2253 ----------------- Step 705000 ----- CPU = 7686.2361 (sec) ---------------- -TotEng = -3286.3322 KinEng = 655.3005 Temp = 303.6460 -PotEng = -3941.6327 E_bond = 3.0706 E_angle = 3.9854 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.1254 -E_coul = 26968.3189 E_long = -31666.1330 Press = 67.3075 -Volume = 10950.6639 ----------------- Step 710000 ----- CPU = 7738.6912 (sec) ---------------- -TotEng = -3275.0381 KinEng = 680.7992 Temp = 315.4614 -PotEng = -3955.8373 E_bond = 1.5341 E_angle = 2.5603 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.6282 -E_coul = 26942.3419 E_long = -31665.9019 Press = 270.6248 -Volume = 10918.5036 ----------------- Step 715000 ----- CPU = 7791.0219 (sec) ---------------- -TotEng = -3352.1289 KinEng = 625.1856 Temp = 289.6917 -PotEng = -3977.3145 E_bond = 2.2417 E_angle = 1.5897 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.8584 -E_coul = 26935.6216 E_long = -31663.6259 Press = -12.8214 -Volume = 11038.4748 ----------------- Step 720000 ----- CPU = 7841.8057 (sec) ---------------- -TotEng = -3295.9304 KinEng = 634.8142 Temp = 294.1533 -PotEng = -3930.7445 E_bond = 2.4933 E_angle = 1.2020 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.2563 -E_coul = 27016.8503 E_long = -31668.5463 Press = -776.1316 -Volume = 11078.5788 ----------------- Step 725000 ----- CPU = 7896.3593 (sec) ---------------- -TotEng = -3316.4107 KinEng = 657.9574 Temp = 304.8772 -PotEng = -3974.3681 E_bond = 1.5108 E_angle = 1.7364 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.7176 -E_coul = 26917.5659 E_long = -31663.8988 Press = 651.5028 -Volume = 10746.3663 ----------------- Step 730000 ----- CPU = 7951.5850 (sec) ---------------- -TotEng = -3281.3780 KinEng = 641.5781 Temp = 297.2875 -PotEng = -3922.9562 E_bond = 2.6545 E_angle = 0.6376 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.1149 -E_coul = 27017.5235 E_long = -31664.8867 Press = -942.9722 -Volume = 11381.5305 ----------------- Step 735000 ----- CPU = 8007.5920 (sec) ---------------- -TotEng = -3340.8771 KinEng = 632.8913 Temp = 293.2623 -PotEng = -3973.7684 E_bond = 0.8429 E_angle = 3.2223 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.8364 -E_coul = 26937.5723 E_long = -31661.2423 Press = -166.9148 -Volume = 11014.4418 ----------------- Step 740000 ----- CPU = 8059.9015 (sec) ---------------- -TotEng = -3357.1725 KinEng = 602.2543 Temp = 279.0661 -PotEng = -3959.4268 E_bond = 1.7437 E_angle = 1.8999 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.9336 -E_coul = 27007.8845 E_long = -31662.8884 Press = -942.7668 -Volume = 11028.1554 ----------------- Step 745000 ----- CPU = 8115.4071 (sec) ---------------- -TotEng = -3321.2580 KinEng = 630.6830 Temp = 292.2391 -PotEng = -3951.9410 E_bond = 0.5055 E_angle = 1.7107 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.4973 -E_coul = 26968.5063 E_long = -31667.1608 Press = 1.3819 -Volume = 10961.6902 ----------------- Step 750000 ----- CPU = 8170.0197 (sec) ---------------- -TotEng = -3308.7212 KinEng = 624.6213 Temp = 289.4302 -PotEng = -3933.3424 E_bond = 1.2691 E_angle = 1.4768 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.7622 -E_coul = 26980.7850 E_long = -31664.6355 Press = 225.2618 -Volume = 11014.2898 ----------------- Step 755000 ----- CPU = 8218.8132 (sec) ---------------- -TotEng = -3297.6001 KinEng = 661.6274 Temp = 306.5777 -PotEng = -3959.2275 E_bond = 0.6912 E_angle = 1.6591 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 675.4524 -E_coul = 27029.0871 E_long = -31666.1172 Press = -1316.9287 -Volume = 10880.5904 ----------------- Step 760000 ----- CPU = 8268.9391 (sec) ---------------- -TotEng = -3273.9792 KinEng = 658.3236 Temp = 305.0469 -PotEng = -3932.3028 E_bond = 1.8784 E_angle = 2.8019 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.4884 -E_coul = 27018.5257 E_long = -31667.9971 Press = -764.0814 -Volume = 11195.2645 ----------------- Step 765000 ----- CPU = 8324.3788 (sec) ---------------- -TotEng = -3343.6495 KinEng = 630.7877 Temp = 292.2876 -PotEng = -3974.4372 E_bond = 0.4783 E_angle = 1.7319 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.5462 -E_coul = 26917.2512 E_long = -31665.4448 Press = 661.1479 -Volume = 10694.7646 ----------------- Step 770000 ----- CPU = 8378.9927 (sec) ---------------- -TotEng = -3373.6751 KinEng = 624.7310 Temp = 289.4811 -PotEng = -3998.4061 E_bond = 1.1408 E_angle = 1.4762 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.2932 -E_coul = 26949.8129 E_long = -31664.1292 Press = -1478.4242 -Volume = 11136.1946 ----------------- Step 775000 ----- CPU = 8433.7560 (sec) ---------------- -TotEng = -3322.4203 KinEng = 674.0253 Temp = 312.3226 -PotEng = -3996.4457 E_bond = 1.5074 E_angle = 1.7884 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.1616 -E_coul = 26925.9080 E_long = -31667.8110 Press = -324.3180 -Volume = 10932.4591 ----------------- Step 780000 ----- CPU = 8489.6618 (sec) ---------------- -TotEng = -3327.5812 KinEng = 613.4575 Temp = 284.2573 -PotEng = -3941.0387 E_bond = 2.7417 E_angle = 1.2144 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.8372 -E_coul = 26987.0820 E_long = -31666.9140 Press = -122.1460 -Volume = 11104.3855 ----------------- Step 785000 ----- CPU = 8545.2957 (sec) ---------------- -TotEng = -3272.2359 KinEng = 639.2679 Temp = 296.2170 -PotEng = -3911.5039 E_bond = 1.1189 E_angle = 2.2312 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.8759 -E_coul = 27045.8826 E_long = -31666.6124 Press = 26.6112 -Volume = 10801.1004 ----------------- Step 790000 ----- CPU = 8599.3913 (sec) ---------------- -TotEng = -3340.7739 KinEng = 632.2020 Temp = 292.9429 -PotEng = -3972.9759 E_bond = 1.6833 E_angle = 2.3685 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.9162 -E_coul = 26969.3372 E_long = -31665.2811 Press = -502.1868 -Volume = 10906.1391 ----------------- Step 795000 ----- CPU = 8654.4826 (sec) ---------------- -TotEng = -3292.4294 KinEng = 636.3864 Temp = 294.8818 -PotEng = -3928.8159 E_bond = 1.0089 E_angle = 2.3857 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.6651 -E_coul = 27010.3918 E_long = -31667.2673 Press = -27.6600 -Volume = 10881.1156 -adapt lambda = 0.6 q1 = -0.144 q2 = 0.036 ----------------- Step 800000 ----- CPU = 8708.1321 (sec) ---------------- -TotEng = -3317.6578 KinEng = 660.3748 Temp = 305.9973 -PotEng = -3978.0326 E_bond = 0.8814 E_angle = 1.2672 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.1933 -E_coul = 26926.1701 E_long = -31662.5446 Press = -34.5131 -Volume = 11205.6682 ----------------- Step 805000 ----- CPU = 8758.1541 (sec) ---------------- -TotEng = -3332.9215 KinEng = 679.3490 Temp = 314.7894 -PotEng = -4012.2705 E_bond = 2.1048 E_angle = 1.8758 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.0423 -E_coul = 26852.6233 E_long = -31665.9167 Press = 571.1158 -Volume = 11003.4667 ----------------- Step 810000 ----- CPU = 8808.2418 (sec) ---------------- -TotEng = -3266.2801 KinEng = 638.1016 Temp = 295.6766 -PotEng = -3904.3817 E_bond = 2.0581 E_angle = 1.5721 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.0435 -E_coul = 27033.0674 E_long = -31665.1229 Press = 111.3253 -Volume = 10980.8448 ----------------- Step 815000 ----- CPU = 8859.3118 (sec) ---------------- -TotEng = -3253.0459 KinEng = 641.3505 Temp = 297.1821 -PotEng = -3894.3964 E_bond = 1.3611 E_angle = 1.1607 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.7104 -E_coul = 27049.9738 E_long = -31667.6024 Press = -204.7702 -Volume = 11051.9439 ----------------- Step 820000 ----- CPU = 8909.9699 (sec) ---------------- -TotEng = -3289.5621 KinEng = 644.2179 Temp = 298.5107 -PotEng = -3933.7800 E_bond = 1.1378 E_angle = 1.5599 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.5496 -E_coul = 27034.4111 E_long = -31665.4384 Press = -788.4690 -Volume = 10849.2737 ----------------- Step 825000 ----- CPU = 8964.6537 (sec) ---------------- -TotEng = -3286.0739 KinEng = 649.4819 Temp = 300.9499 -PotEng = -3935.5558 E_bond = 1.7179 E_angle = 0.8364 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.7501 -E_coul = 27006.7819 E_long = -31665.6420 Press = -241.9896 -Volume = 10940.3191 ----------------- Step 830000 ----- CPU = 9020.3122 (sec) ---------------- -TotEng = -3311.7237 KinEng = 647.4047 Temp = 299.9874 -PotEng = -3959.1284 E_bond = 1.6569 E_angle = 1.6319 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.7823 -E_coul = 26943.3392 E_long = -31660.5387 Press = 422.2343 -Volume = 10879.2403 ----------------- Step 835000 ----- CPU = 9076.7958 (sec) ---------------- -TotEng = -3280.9665 KinEng = 640.5733 Temp = 296.8219 -PotEng = -3921.5399 E_bond = 0.1819 E_angle = 1.5042 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.6329 -E_coul = 26974.7181 E_long = -31662.5769 Press = 575.6034 -Volume = 11105.6055 ----------------- Step 840000 ----- CPU = 9130.4151 (sec) ---------------- -TotEng = -3365.6445 KinEng = 634.5896 Temp = 294.0493 -PotEng = -4000.2341 E_bond = 2.0537 E_angle = 1.7711 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.6895 -E_coul = 26889.0376 E_long = -31666.7860 Press = -41.2181 -Volume = 10982.1800 ----------------- Step 845000 ----- CPU = 9186.0726 (sec) ---------------- -TotEng = -3348.6792 KinEng = 629.5405 Temp = 291.7097 -PotEng = -3978.2197 E_bond = 1.7623 E_angle = 0.9769 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.5142 -E_coul = 26942.7725 E_long = -31667.2455 Press = -291.4493 -Volume = 10884.9279 ----------------- Step 850000 ----- CPU = 9241.2847 (sec) ---------------- -TotEng = -3326.2737 KinEng = 631.7493 Temp = 292.7331 -PotEng = -3958.0230 E_bond = 1.4359 E_angle = 0.9611 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.6207 -E_coul = 26971.2415 E_long = -31665.2822 Press = -477.1957 -Volume = 11046.1679 ----------------- Step 855000 ----- CPU = 9296.2487 (sec) ---------------- -TotEng = -3191.1594 KinEng = 682.8334 Temp = 316.4039 -PotEng = -3873.9927 E_bond = 3.5211 E_angle = 2.3278 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 662.3270 -E_coul = 27120.3070 E_long = -31662.4756 Press = -1082.1975 -Volume = 11008.8591 ----------------- Step 860000 ----- CPU = 9352.2058 (sec) ---------------- -TotEng = -3365.4292 KinEng = 612.8183 Temp = 283.9611 -PotEng = -3978.2475 E_bond = 2.1418 E_angle = 2.9215 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.2016 -E_coul = 26960.6095 E_long = -31665.1221 Press = -708.9923 -Volume = 10912.1950 ----------------- Step 865000 ----- CPU = 9407.3620 (sec) ---------------- -TotEng = -3249.8917 KinEng = 671.3411 Temp = 311.0788 -PotEng = -3921.2328 E_bond = 1.2789 E_angle = 1.5003 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.4725 -E_coul = 26972.5818 E_long = -31666.0664 Press = 766.6021 -Volume = 11089.4063 ----------------- Step 870000 ----- CPU = 9463.3365 (sec) ---------------- -TotEng = -3389.0156 KinEng = 649.8172 Temp = 301.1053 -PotEng = -4038.8328 E_bond = 1.2357 E_angle = 3.2640 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.9974 -E_coul = 26905.8526 E_long = -31665.1825 Press = -1366.3415 -Volume = 11028.6466 ----------------- Step 875000 ----- CPU = 9519.1459 (sec) ---------------- -TotEng = -3237.7195 KinEng = 665.3453 Temp = 308.3005 -PotEng = -3903.0649 E_bond = 0.1543 E_angle = 4.0153 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.1502 -E_coul = 27035.7109 E_long = -31664.0956 Press = 165.2728 -Volume = 10882.7358 ----------------- Step 880000 ----- CPU = 9574.0305 (sec) ---------------- -TotEng = -3256.2489 KinEng = 660.8910 Temp = 306.2365 -PotEng = -3917.1400 E_bond = 1.6521 E_angle = 2.2044 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.6439 -E_coul = 26996.0627 E_long = -31662.7030 Press = 690.4516 -Volume = 10796.1124 ----------------- Step 885000 ----- CPU = 9628.5043 (sec) ---------------- -TotEng = -3308.4596 KinEng = 675.9544 Temp = 313.2164 -PotEng = -3984.4140 E_bond = 1.8448 E_angle = 1.9232 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.0000 -E_coul = 26936.3344 E_long = -31665.5164 Press = -362.2359 -Volume = 10985.6408 ----------------- Step 890000 ----- CPU = 9684.5801 (sec) ---------------- -TotEng = -3332.5245 KinEng = 626.1488 Temp = 290.1381 -PotEng = -3958.6733 E_bond = 1.0339 E_angle = 1.3177 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.2218 -E_coul = 26981.6464 E_long = -31664.8931 Press = -637.8010 -Volume = 11080.9981 ----------------- Step 895000 ----- CPU = 9739.3480 (sec) ---------------- -TotEng = -3272.6303 KinEng = 680.5626 Temp = 315.3517 -PotEng = -3953.1928 E_bond = 1.2806 E_angle = 0.7942 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.3625 -E_coul = 26995.7713 E_long = -31665.4014 Press = -371.9193 -Volume = 10841.4869 -adapt lambda = 0.55 q1 = -0.132 q2 = 0.033 ----------------- Step 900000 ----- CPU = 9793.9466 (sec) ---------------- -TotEng = -3287.3522 KinEng = 643.0845 Temp = 297.9855 -PotEng = -3930.4366 E_bond = 1.9985 E_angle = 1.6871 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.2581 -E_coul = 26951.8588 E_long = -31664.2392 Press = 722.8401 -Volume = 11152.5483 ----------------- Step 905000 ----- CPU = 9841.5464 (sec) ---------------- -TotEng = -3370.3196 KinEng = 619.7150 Temp = 287.1568 -PotEng = -3990.0346 E_bond = 1.8339 E_angle = 1.7531 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 798.4567 -E_coul = 26875.4682 E_long = -31667.5464 Press = 684.5065 -Volume = 11015.8804 ----------------- Step 910000 ----- CPU = 9899.2813 (sec) ---------------- -TotEng = -3309.2976 KinEng = 624.2328 Temp = 289.2502 -PotEng = -3933.5304 E_bond = 0.8315 E_angle = 1.6048 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.9992 -E_coul = 26998.8721 E_long = -31665.8381 Press = -399.0738 -Volume = 11057.5269 ----------------- Step 915000 ----- CPU = 9962.1459 (sec) ---------------- -TotEng = -3265.4891 KinEng = 661.2720 Temp = 306.4130 -PotEng = -3926.7611 E_bond = 1.6794 E_angle = 0.9346 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.4745 -E_coul = 26954.8070 E_long = -31666.6567 Press = 793.2156 -Volume = 11099.7355 ----------------- Step 920000 ----- CPU = 10025.7137 (sec) ---------------- -TotEng = -3335.6597 KinEng = 633.0741 Temp = 293.3470 -PotEng = -3968.7338 E_bond = 1.0441 E_angle = 2.2477 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.3745 -E_coul = 26935.3436 E_long = -31663.7437 Press = -69.0869 -Volume = 11051.1473 ----------------- Step 925000 ----- CPU = 10095.2497 (sec) ---------------- -TotEng = -3294.8925 KinEng = 632.0138 Temp = 292.8557 -PotEng = -3926.9062 E_bond = 1.1103 E_angle = 1.0049 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.7593 -E_coul = 27029.5561 E_long = -31665.3368 Press = -849.2438 -Volume = 11236.4984 ----------------- Step 930000 ----- CPU = 10162.3132 (sec) ---------------- -TotEng = -3258.8916 KinEng = 668.6191 Temp = 309.8175 -PotEng = -3927.5107 E_bond = 0.8862 E_angle = 1.4185 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.9323 -E_coul = 27035.7966 E_long = -31665.5442 Press = -552.5516 -Volume = 10903.0693 ----------------- Step 935000 ----- CPU = 10234.7029 (sec) ---------------- -TotEng = -3313.2419 KinEng = 618.3528 Temp = 286.5256 -PotEng = -3931.5947 E_bond = 0.9362 E_angle = 1.1101 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.0898 -E_coul = 27009.7808 E_long = -31662.5116 Press = -740.3286 -Volume = 11326.6494 ----------------- Step 940000 ----- CPU = 10304.4682 (sec) ---------------- -TotEng = -3337.2801 KinEng = 646.2990 Temp = 299.4751 -PotEng = -3983.5792 E_bond = 1.5981 E_angle = 1.6247 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.3551 -E_coul = 26895.4717 E_long = -31665.6288 Press = 943.2260 -Volume = 10822.6413 ----------------- Step 945000 ----- CPU = 10374.6474 (sec) ---------------- -TotEng = -3296.6019 KinEng = 653.7001 Temp = 302.9045 -PotEng = -3950.3019 E_bond = 0.6116 E_angle = 2.0789 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.2932 -E_coul = 26957.4862 E_long = -31664.7719 Press = 610.7976 -Volume = 10854.5830 ----------------- Step 950000 ----- CPU = 10442.5794 (sec) ---------------- -TotEng = -3261.1208 KinEng = 618.0470 Temp = 286.3839 -PotEng = -3879.1678 E_bond = 0.8113 E_angle = 0.6634 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.3904 -E_coul = 27100.1736 E_long = -31664.2066 Press = -1063.3434 -Volume = 11215.2781 ----------------- Step 955000 ----- CPU = 10512.4437 (sec) ---------------- -TotEng = -3282.9863 KinEng = 671.5056 Temp = 311.1550 -PotEng = -3954.4919 E_bond = 1.5368 E_angle = 2.5862 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 686.9191 -E_coul = 27020.0775 E_long = -31665.6116 Press = -820.9323 -Volume = 10864.0711 ----------------- Step 960000 ----- CPU = 10586.0247 (sec) ---------------- -TotEng = -3340.7438 KinEng = 631.3371 Temp = 292.5421 -PotEng = -3972.0809 E_bond = 0.4722 E_angle = 2.8778 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.3644 -E_coul = 26953.7722 E_long = -31664.5675 Press = -96.7401 -Volume = 10715.0648 ----------------- Step 965000 ----- CPU = 10637.2010 (sec) ---------------- -TotEng = -3264.3667 KinEng = 650.9972 Temp = 301.6521 -PotEng = -3915.3639 E_bond = 0.1994 E_angle = 0.7385 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 647.0529 -E_coul = 27102.0280 E_long = -31665.3827 Press = -1443.6548 -Volume = 10928.3512 ----------------- Step 970000 ----- CPU = 10689.4082 (sec) ---------------- -TotEng = -3283.1006 KinEng = 642.9409 Temp = 297.9190 -PotEng = -3926.0415 E_bond = 0.7103 E_angle = 1.3598 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.5008 -E_coul = 26999.9795 E_long = -31664.5919 Press = 552.8737 -Volume = 10810.1810 ----------------- Step 975000 ----- CPU = 10740.6866 (sec) ---------------- -TotEng = -3274.0848 KinEng = 658.7489 Temp = 305.2439 -PotEng = -3932.8337 E_bond = 0.9668 E_angle = 1.7328 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 804.2809 -E_coul = 26925.4995 E_long = -31665.3137 Press = 1206.7568 -Volume = 11079.7951 ----------------- Step 980000 ----- CPU = 10790.9306 (sec) ---------------- -TotEng = -3326.6945 KinEng = 664.3932 Temp = 307.8593 -PotEng = -3991.0877 E_bond = 0.8620 E_angle = 1.3163 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.1728 -E_coul = 26912.7531 E_long = -31664.1919 Press = -18.2000 -Volume = 11065.6873 ----------------- Step 985000 ----- CPU = 10845.7231 (sec) ---------------- -TotEng = -3330.5305 KinEng = 666.7944 Temp = 308.9719 -PotEng = -3997.3249 E_bond = 1.1301 E_angle = 0.8610 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 803.6726 -E_coul = 26863.8192 E_long = -31666.8077 Press = 617.7523 -Volume = 11055.5576 ----------------- Step 990000 ----- CPU = 10900.7965 (sec) ---------------- -TotEng = -3307.6511 KinEng = 611.4331 Temp = 283.3192 -PotEng = -3919.0842 E_bond = 1.4253 E_angle = 1.5687 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.2939 -E_coul = 26992.2074 E_long = -31665.5795 Press = 63.2855 -Volume = 11085.5373 ----------------- Step 995000 ----- CPU = 10956.4268 (sec) ---------------- -TotEng = -3358.9126 KinEng = 628.9095 Temp = 291.4173 -PotEng = -3987.8221 E_bond = 0.1683 E_angle = 1.0427 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.1560 -E_coul = 26896.9981 E_long = -31666.1872 Press = 279.7070 -Volume = 11075.3062 -adapt lambda = 0.5 q1 = -0.12 q2 = 0.03 ----------------- Step 1000000 ----- CPU = 11011.5973 (sec) ---------------- -TotEng = -3249.3715 KinEng = 673.5416 Temp = 312.0984 -PotEng = -3922.9131 E_bond = 0.2865 E_angle = 2.5604 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 663.7729 -E_coul = 27076.9963 E_long = -31666.5292 Press = -1748.2086 -Volume = 11346.3701 ----------------- Step 1005000 ----- CPU = 11063.1888 (sec) ---------------- -TotEng = -3285.6316 KinEng = 645.5202 Temp = 299.1141 -PotEng = -3931.1517 E_bond = 0.9671 E_angle = 0.2544 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 815.0697 -E_coul = 26916.8619 E_long = -31664.3048 Press = 1197.1626 -Volume = 11111.6392 ----------------- Step 1010000 ----- CPU = 11115.5566 (sec) ---------------- -TotEng = -3316.8760 KinEng = 685.4787 Temp = 317.6297 -PotEng = -4002.3547 E_bond = 0.7499 E_angle = 2.4804 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 821.8793 -E_coul = 26836.8882 E_long = -31664.3525 Press = 1068.2917 -Volume = 11162.1165 ----------------- Step 1015000 ----- CPU = 11165.4081 (sec) ---------------- -TotEng = -3328.3241 KinEng = 639.9667 Temp = 296.5408 -PotEng = -3968.2909 E_bond = 0.4441 E_angle = 1.5255 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.9381 -E_coul = 26907.2854 E_long = -31664.4840 Press = 590.4589 -Volume = 11028.8069 ----------------- Step 1020000 ----- CPU = 11214.5589 (sec) ---------------- -TotEng = -3288.2008 KinEng = 674.9662 Temp = 312.7585 -PotEng = -3963.1669 E_bond = 0.6989 E_angle = 0.9408 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.6015 -E_coul = 26945.7670 E_long = -31661.1750 Press = -5.1783 -Volume = 10932.4982 ----------------- Step 1025000 ----- CPU = 11270.3394 (sec) ---------------- -TotEng = -3352.1076 KinEng = 625.2373 Temp = 289.7157 -PotEng = -3977.3449 E_bond = 0.6736 E_angle = 2.4546 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.3227 -E_coul = 26940.5713 E_long = -31663.3670 Press = -468.6671 -Volume = 11223.0716 ----------------- Step 1030000 ----- CPU = 11325.1601 (sec) ---------------- -TotEng = -3311.9576 KinEng = 669.3700 Temp = 310.1654 -PotEng = -3981.3276 E_bond = 0.6434 E_angle = 2.4411 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.6767 -E_coul = 26910.3717 E_long = -31663.4604 Press = 431.1466 -Volume = 10822.9288 ----------------- Step 1035000 ----- CPU = 11381.0111 (sec) ---------------- -TotEng = -3269.8227 KinEng = 650.4411 Temp = 301.3943 -PotEng = -3920.2638 E_bond = 0.5307 E_angle = 0.9920 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.7101 -E_coul = 26995.9658 E_long = -31665.4624 Press = 123.4461 -Volume = 11194.4145 ----------------- Step 1040000 ----- CPU = 11435.2429 (sec) ---------------- -TotEng = -3332.4590 KinEng = 630.5654 Temp = 292.1846 -PotEng = -3963.0244 E_bond = 0.4747 E_angle = 1.3277 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.5842 -E_coul = 26944.6726 E_long = -31664.0836 Press = 329.6698 -Volume = 10874.3576 ----------------- Step 1045000 ----- CPU = 11492.0060 (sec) ---------------- -TotEng = -3325.3897 KinEng = 648.3697 Temp = 300.4345 -PotEng = -3973.7594 E_bond = 0.5389 E_angle = 0.5735 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.8304 -E_coul = 26924.6986 E_long = -31663.4008 Press = 485.5078 -Volume = 10860.9692 ----------------- Step 1050000 ----- CPU = 11548.0786 (sec) ---------------- -TotEng = -3315.1890 KinEng = 661.9070 Temp = 306.7073 -PotEng = -3977.0959 E_bond = 0.1604 E_angle = 0.6996 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 815.4054 -E_coul = 26872.4821 E_long = -31665.8435 Press = 1252.8253 -Volume = 11096.7140 ----------------- Step 1055000 ----- CPU = 11603.2117 (sec) ---------------- -TotEng = -3305.2111 KinEng = 652.4702 Temp = 302.3346 -PotEng = -3957.6813 E_bond = 0.4000 E_angle = 1.3232 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.1551 -E_coul = 26939.4366 E_long = -31664.9963 Press = 727.7647 -Volume = 10929.2182 ----------------- Step 1060000 ----- CPU = 11659.0197 (sec) ---------------- -TotEng = -3333.8170 KinEng = 609.5008 Temp = 282.4239 -PotEng = -3943.3178 E_bond = 0.4620 E_angle = 1.0044 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 811.9281 -E_coul = 26907.8510 E_long = -31664.5633 Press = 1174.8371 -Volume = 11108.6545 ----------------- Step 1065000 ----- CPU = 11712.8354 (sec) ---------------- -TotEng = -3258.5067 KinEng = 637.5217 Temp = 295.4079 -PotEng = -3896.0284 E_bond = 0.7814 E_angle = 1.8644 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.8507 -E_coul = 27016.5841 E_long = -31666.1091 Press = 693.2430 -Volume = 10996.7265 ----------------- Step 1070000 ----- CPU = 11768.0538 (sec) ---------------- -TotEng = -3283.6435 KinEng = 642.6121 Temp = 297.7666 -PotEng = -3926.2556 E_bond = 0.6595 E_angle = 1.4431 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 686.4677 -E_coul = 27049.3202 E_long = -31664.1461 Press = -840.5038 -Volume = 10847.1859 ----------------- Step 1075000 ----- CPU = 11822.7801 (sec) ---------------- -TotEng = -3317.2159 KinEng = 676.0771 Temp = 313.2733 -PotEng = -3993.2930 E_bond = 1.0984 E_angle = 1.6790 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.9786 -E_coul = 26897.8973 E_long = -31664.9462 Press = 597.5868 -Volume = 10902.9971 ----------------- Step 1080000 ----- CPU = 11877.9121 (sec) ---------------- -TotEng = -3304.6829 KinEng = 647.6254 Temp = 300.0896 -PotEng = -3952.3083 E_bond = 0.3339 E_angle = 2.0025 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.9633 -E_coul = 26972.1460 E_long = -31664.7540 Press = 227.4272 -Volume = 10803.2288 ----------------- Step 1085000 ----- CPU = 11934.0399 (sec) ---------------- -TotEng = -3306.4407 KinEng = 621.9441 Temp = 288.1897 -PotEng = -3928.3847 E_bond = 0.9784 E_angle = 1.0330 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.0986 -E_coul = 27006.7749 E_long = -31663.2697 Press = -200.4248 -Volume = 10907.4840 ----------------- Step 1090000 ----- CPU = 11988.5105 (sec) ---------------- -TotEng = -3352.5099 KinEng = 633.3434 Temp = 293.4718 -PotEng = -3985.8532 E_bond = 0.3831 E_angle = 3.1206 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.5835 -E_coul = 26917.8473 E_long = -31664.7878 Press = -36.9325 -Volume = 10931.4712 ----------------- Step 1095000 ----- CPU = 12044.5633 (sec) ---------------- -TotEng = -3317.3873 KinEng = 630.4596 Temp = 292.1355 -PotEng = -3947.8469 E_bond = 1.2398 E_angle = 1.2697 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.8354 -E_coul = 26970.4851 E_long = -31663.6769 Press = -206.2655 -Volume = 11016.5311 -adapt lambda = 0.45 q1 = -0.108 q2 = 0.027 ----------------- Step 1100000 ----- CPU = 12100.9998 (sec) ---------------- -TotEng = -3276.1436 KinEng = 673.2826 Temp = 311.9784 -PotEng = -3949.4263 E_bond = 0.8810 E_angle = 0.7578 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.7699 -E_coul = 27009.9884 E_long = -31665.8233 Press = -1149.3154 -Volume = 11326.9701 ----------------- Step 1105000 ----- CPU = 12154.0515 (sec) ---------------- -TotEng = -3366.1812 KinEng = 610.4045 Temp = 282.8426 -PotEng = -3976.5857 E_bond = 0.5441 E_angle = 2.2203 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.2797 -E_coul = 26964.1007 E_long = -31665.7306 Press = -1060.2876 -Volume = 11076.7275 ----------------- Step 1110000 ----- CPU = 12204.2820 (sec) ---------------- -TotEng = -3316.9948 KinEng = 671.6538 Temp = 311.2237 -PotEng = -3988.6487 E_bond = 0.5790 E_angle = 1.4657 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 823.4047 -E_coul = 26851.9631 E_long = -31666.0612 Press = 1273.8271 -Volume = 10933.8288 ----------------- Step 1115000 ----- CPU = 12255.2200 (sec) ---------------- -TotEng = -3281.8360 KinEng = 667.1677 Temp = 309.1449 -PotEng = -3949.0036 E_bond = 0.7047 E_angle = 1.7214 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.5957 -E_coul = 27020.5454 E_long = -31665.5708 Press = -836.2509 -Volume = 10940.4969 ----------------- Step 1120000 ----- CPU = 12306.5549 (sec) ---------------- -TotEng = -3239.4353 KinEng = 688.7849 Temp = 319.1617 -PotEng = -3928.2202 E_bond = 0.4390 E_angle = 2.7589 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.5946 -E_coul = 27041.5560 E_long = -31664.5687 Press = -850.1491 -Volume = 11115.4660 ----------------- Step 1125000 ----- CPU = 12361.5672 (sec) ---------------- -TotEng = -3308.9917 KinEng = 646.2402 Temp = 299.4478 -PotEng = -3955.2319 E_bond = 0.9758 E_angle = 2.2347 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.8308 -E_coul = 26936.7944 E_long = -31665.0676 Press = 498.9926 -Volume = 11013.3418 ----------------- Step 1130000 ----- CPU = 12416.1919 (sec) ---------------- -TotEng = -3269.5937 KinEng = 672.9609 Temp = 311.8293 -PotEng = -3942.5545 E_bond = 0.7888 E_angle = 1.2861 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.3387 -E_coul = 26978.5305 E_long = -31664.4985 Press = 255.9463 -Volume = 10903.7730 ----------------- Step 1135000 ----- CPU = 12470.8373 (sec) ---------------- -TotEng = -3296.8318 KinEng = 643.4640 Temp = 298.1614 -PotEng = -3940.2958 E_bond = 0.6964 E_angle = 2.4700 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.4407 -E_coul = 27014.1533 E_long = -31666.0562 Press = -888.4724 -Volume = 11123.8611 ----------------- Step 1140000 ----- CPU = 12525.1141 (sec) ---------------- -TotEng = -3292.0850 KinEng = 666.0457 Temp = 308.6251 -PotEng = -3958.1307 E_bond = 0.7302 E_angle = 1.9448 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.2660 -E_coul = 26923.2989 E_long = -31665.3706 Press = 631.8580 -Volume = 11067.2610 ----------------- Step 1145000 ----- CPU = 12580.8015 (sec) ---------------- -TotEng = -3298.2121 KinEng = 636.2467 Temp = 294.8171 -PotEng = -3934.4589 E_bond = 1.2030 E_angle = 1.1658 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.5912 -E_coul = 27001.7286 E_long = -31666.1474 Press = -150.9525 -Volume = 11056.7040 ----------------- Step 1150000 ----- CPU = 12634.9695 (sec) ---------------- -TotEng = -3306.8099 KinEng = 639.1609 Temp = 296.1675 -PotEng = -3945.9709 E_bond = 0.9503 E_angle = 1.7458 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.4883 -E_coul = 26976.5785 E_long = -31666.7338 Press = 75.0324 -Volume = 10989.8439 ----------------- Step 1155000 ----- CPU = 12690.5270 (sec) ---------------- -TotEng = -3321.5562 KinEng = 652.6930 Temp = 302.4378 -PotEng = -3974.2492 E_bond = 0.2294 E_angle = 1.6867 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 822.7962 -E_coul = 26865.1001 E_long = -31664.0616 Press = 1644.7966 -Volume = 10834.1340 ----------------- Step 1160000 ----- CPU = 12746.5672 (sec) ---------------- -TotEng = -3327.8587 KinEng = 627.6662 Temp = 290.8411 -PotEng = -3955.5249 E_bond = 0.8713 E_angle = 1.4027 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.1656 -E_coul = 26968.7725 E_long = -31664.7369 Press = -340.6814 -Volume = 11184.5222 ----------------- Step 1165000 ----- CPU = 12801.7668 (sec) ---------------- -TotEng = -3297.0193 KinEng = 665.3282 Temp = 308.2926 -PotEng = -3962.3475 E_bond = 0.4746 E_angle = 1.9210 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.2461 -E_coul = 26996.8346 E_long = -31665.8238 Press = -434.2216 -Volume = 10811.6269 ----------------- Step 1170000 ----- CPU = 12858.1288 (sec) ---------------- -TotEng = -3289.2071 KinEng = 645.1497 Temp = 298.9425 -PotEng = -3934.3569 E_bond = 0.9736 E_angle = 1.6426 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.1328 -E_coul = 27021.1445 E_long = -31661.2504 Press = -855.5074 -Volume = 11061.0402 ----------------- Step 1175000 ----- CPU = 12913.7394 (sec) ---------------- -TotEng = -3302.3715 KinEng = 631.3422 Temp = 292.5445 -PotEng = -3933.7137 E_bond = 0.3814 E_angle = 3.0523 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.3586 -E_coul = 27019.9245 E_long = -31666.4305 Press = -546.2675 -Volume = 10947.2537 ----------------- Step 1180000 ----- CPU = 12968.3645 (sec) ---------------- -TotEng = -3274.1990 KinEng = 661.7559 Temp = 306.6373 -PotEng = -3935.9549 E_bond = 0.5817 E_angle = 0.9059 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 677.8906 -E_coul = 27049.8651 E_long = -31665.1981 Press = -990.0578 -Volume = 10856.2007 ----------------- Step 1185000 ----- CPU = 13024.0013 (sec) ---------------- -TotEng = -3278.5213 KinEng = 641.3178 Temp = 297.1669 -PotEng = -3919.8391 E_bond = 0.9281 E_angle = 2.3474 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.4814 -E_coul = 27035.2778 E_long = -31664.8738 Press = -396.9961 -Volume = 10990.8550 ----------------- Step 1190000 ----- CPU = 13079.8904 (sec) ---------------- -TotEng = -3249.8149 KinEng = 666.4513 Temp = 308.8130 -PotEng = -3916.2662 E_bond = 1.0147 E_angle = 2.4374 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.4635 -E_coul = 27012.6661 E_long = -31665.8478 Press = -98.1065 -Volume = 11027.0569 ----------------- Step 1195000 ----- CPU = 13136.0484 (sec) ---------------- -TotEng = -3242.8523 KinEng = 640.4073 Temp = 296.7450 -PotEng = -3883.2596 E_bond = 0.2552 E_angle = 1.7931 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 677.3324 -E_coul = 27103.3857 E_long = -31666.0261 Press = -1082.7015 -Volume = 11157.8401 -adapt lambda = 0.4 q1 = -0.096 q2 = 0.024 ----------------- Step 1200000 ----- CPU = 13191.3290 (sec) ---------------- -TotEng = -3282.3154 KinEng = 632.8612 Temp = 293.2484 -PotEng = -3915.1766 E_bond = 1.6078 E_angle = 0.3584 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.7446 -E_coul = 27014.3424 E_long = -31665.2298 Press = 533.0505 -Volume = 10973.3238 ----------------- Step 1205000 ----- CPU = 13243.3579 (sec) ---------------- -TotEng = -3306.5286 KinEng = 643.2095 Temp = 298.0435 -PotEng = -3949.7381 E_bond = 1.2983 E_angle = 2.2954 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.5044 -E_coul = 26942.0036 E_long = -31666.8398 Press = 493.9247 -Volume = 11018.9896 ----------------- Step 1210000 ----- CPU = 13295.7032 (sec) ---------------- -TotEng = -3333.8661 KinEng = 620.3756 Temp = 287.4629 -PotEng = -3954.2417 E_bond = 1.1055 E_angle = 0.9328 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.6836 -E_coul = 26957.3938 E_long = -31663.3574 Press = -135.3473 -Volume = 11200.3452 ----------------- Step 1215000 ----- CPU = 13348.3401 (sec) ---------------- -TotEng = -3255.1307 KinEng = 673.7292 Temp = 312.1854 -PotEng = -3928.8599 E_bond = 0.8951 E_angle = 4.2305 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.9800 -E_coul = 26961.0150 E_long = -31665.9806 Press = 392.2676 -Volume = 11212.3163 ----------------- Step 1220000 ----- CPU = 13400.5710 (sec) ---------------- -TotEng = -3363.2158 KinEng = 628.5324 Temp = 291.2425 -PotEng = -3991.7482 E_bond = 0.2864 E_angle = 3.3408 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.3295 -E_coul = 26887.4179 E_long = -31665.1227 Press = 420.3825 -Volume = 10990.2834 ----------------- Step 1225000 ----- CPU = 13455.9817 (sec) ---------------- -TotEng = -3284.7198 KinEng = 615.2086 Temp = 285.0687 -PotEng = -3899.9284 E_bond = 0.2824 E_angle = 3.0657 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.0760 -E_coul = 27024.2172 E_long = -31662.5697 Press = -168.3705 -Volume = 11277.6077 ----------------- Step 1230000 ----- CPU = 13512.4138 (sec) ---------------- -TotEng = -3377.4065 KinEng = 631.3073 Temp = 292.5283 -PotEng = -4008.7138 E_bond = 0.7773 E_angle = 3.7804 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 801.9339 -E_coul = 26852.4191 E_long = -31667.6245 Press = 528.8147 -Volume = 11006.6181 ----------------- Step 1235000 ----- CPU = 13568.2583 (sec) ---------------- -TotEng = -3240.4912 KinEng = 661.9464 Temp = 306.7255 -PotEng = -3902.4376 E_bond = 0.6654 E_angle = 3.4640 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 665.1333 -E_coul = 27091.5748 E_long = -31663.2751 Press = -1511.3497 -Volume = 11066.4057 ----------------- Step 1240000 ----- CPU = 13623.5698 (sec) ---------------- -TotEng = -3317.1426 KinEng = 640.5080 Temp = 296.7917 -PotEng = -3957.6507 E_bond = 0.2595 E_angle = 1.1692 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.4353 -E_coul = 27013.4968 E_long = -31663.0115 Press = -1377.1289 -Volume = 11253.3538 ----------------- Step 1245000 ----- CPU = 13678.7393 (sec) ---------------- -TotEng = -3326.6389 KinEng = 648.5490 Temp = 300.5176 -PotEng = -3975.1879 E_bond = 0.9462 E_angle = 1.9610 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.3753 -E_coul = 26939.4358 E_long = -31666.9061 Press = -189.9911 -Volume = 11075.7029 ----------------- Step 1250000 ----- CPU = 13734.3733 (sec) ---------------- -TotEng = -3262.0719 KinEng = 663.7946 Temp = 307.5819 -PotEng = -3925.8664 E_bond = 0.2325 E_angle = 3.1989 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.4505 -E_coul = 27016.7013 E_long = -31664.4496 Press = -555.6975 -Volume = 11242.6506 ----------------- Step 1255000 ----- CPU = 13789.6414 (sec) ---------------- -TotEng = -3254.8341 KinEng = 687.1924 Temp = 318.4237 -PotEng = -3942.0265 E_bond = 1.1254 E_angle = 0.9336 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.4972 -E_coul = 27022.9179 E_long = -31661.5005 Press = -741.1972 -Volume = 11064.8749 ----------------- Step 1260000 ----- CPU = 13844.8378 (sec) ---------------- -TotEng = -3302.3772 KinEng = 659.8737 Temp = 305.7651 -PotEng = -3962.2509 E_bond = 1.6607 E_angle = 2.0593 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.8762 -E_coul = 26909.6558 E_long = -31665.5029 Press = 827.5292 -Volume = 10776.2918 ----------------- Step 1265000 ----- CPU = 13901.7663 (sec) ---------------- -TotEng = -3230.7398 KinEng = 658.5268 Temp = 305.1410 -PotEng = -3889.2666 E_bond = 0.1796 E_angle = 2.4077 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.0981 -E_coul = 27039.7428 E_long = -31661.6948 Press = 345.7429 -Volume = 10966.3244 ----------------- Step 1270000 ----- CPU = 13956.1641 (sec) ---------------- -TotEng = -3320.7196 KinEng = 632.8561 Temp = 293.2460 -PotEng = -3953.5757 E_bond = 0.3570 E_angle = 2.8327 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.2737 -E_coul = 26969.8530 E_long = -31662.8921 Press = -268.6986 -Volume = 11048.3759 ----------------- Step 1275000 ----- CPU = 14013.3162 (sec) ---------------- -TotEng = -3343.7288 KinEng = 666.0714 Temp = 308.6370 -PotEng = -4009.8003 E_bond = 0.8746 E_angle = 1.8291 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.3609 -E_coul = 26886.4301 E_long = -31665.2949 Press = 43.7491 -Volume = 10905.6884 ----------------- Step 1280000 ----- CPU = 14069.4623 (sec) ---------------- -TotEng = -3318.9914 KinEng = 682.3685 Temp = 316.1885 -PotEng = -4001.3600 E_bond = 1.4632 E_angle = 1.0074 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.9092 -E_coul = 26890.0950 E_long = -31664.8348 Press = 487.3443 -Volume = 10880.5059 ----------------- Step 1285000 ----- CPU = 14124.8548 (sec) ---------------- -TotEng = -3350.7267 KinEng = 622.1146 Temp = 288.2687 -PotEng = -3972.8413 E_bond = 0.5713 E_angle = 2.2137 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.7749 -E_coul = 26953.2952 E_long = -31662.6963 Press = -572.1852 -Volume = 11015.5118 ----------------- Step 1290000 ----- CPU = 14180.0270 (sec) ---------------- -TotEng = -3322.2728 KinEng = 617.1894 Temp = 285.9866 -PotEng = -3939.4622 E_bond = 0.6931 E_angle = 2.4818 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.4493 -E_coul = 26947.6534 E_long = -31664.7398 Press = 649.1396 -Volume = 10967.8942 ----------------- Step 1295000 ----- CPU = 14236.1792 (sec) ---------------- -TotEng = -3303.3403 KinEng = 648.3036 Temp = 300.4039 -PotEng = -3951.6439 E_bond = 1.1892 E_angle = 2.8779 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.7265 -E_coul = 26977.6704 E_long = -31666.1078 Press = -154.1517 -Volume = 11140.9589 -adapt lambda = 0.35 q1 = -0.084 q2 = 0.021 ----------------- Step 1300000 ----- CPU = 14291.7399 (sec) ---------------- -TotEng = -3304.7431 KinEng = 653.2293 Temp = 302.6863 -PotEng = -3957.9723 E_bond = 1.9573 E_angle = 1.4162 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.6845 -E_coul = 26922.4726 E_long = -31667.5029 Press = 584.9789 -Volume = 11012.7361 ----------------- Step 1305000 ----- CPU = 14342.4955 (sec) ---------------- -TotEng = -3215.2628 KinEng = 708.5469 Temp = 328.3188 -PotEng = -3923.8097 E_bond = 0.2392 E_angle = 1.8342 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.3093 -E_coul = 26982.3941 E_long = -31660.5866 Press = 356.6993 -Volume = 11029.9840 ----------------- Step 1310000 ----- CPU = 14391.0016 (sec) ---------------- -TotEng = -3304.8145 KinEng = 679.5105 Temp = 314.8642 -PotEng = -3984.3250 E_bond = 0.6060 E_angle = 3.0563 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.8096 -E_coul = 26967.8033 E_long = -31663.6002 Press = -828.5184 -Volume = 10993.9070 ----------------- Step 1315000 ----- CPU = 14442.6279 (sec) ---------------- -TotEng = -3317.9241 KinEng = 638.8056 Temp = 296.0028 -PotEng = -3956.7297 E_bond = 0.7064 E_angle = 1.3730 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.3368 -E_coul = 26983.3754 E_long = -31664.5214 Press = -204.5837 -Volume = 10777.9546 ----------------- Step 1320000 ----- CPU = 14495.1580 (sec) ---------------- -TotEng = -3287.8579 KinEng = 625.2488 Temp = 289.7210 -PotEng = -3913.1067 E_bond = 0.4570 E_angle = 3.3286 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.9157 -E_coul = 27024.4440 E_long = -31661.2521 Press = 79.4368 -Volume = 10885.6092 ----------------- Step 1325000 ----- CPU = 14550.4409 (sec) ---------------- -TotEng = -3262.2594 KinEng = 656.3227 Temp = 304.1197 -PotEng = -3918.5821 E_bond = 1.5524 E_angle = 0.7340 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.6921 -E_coul = 26975.3296 E_long = -31662.8902 Press = 1107.8443 -Volume = 11062.6125 ----------------- Step 1330000 ----- CPU = 14606.0531 (sec) ---------------- -TotEng = -3306.2048 KinEng = 641.9771 Temp = 297.4724 -PotEng = -3948.1818 E_bond = 1.3463 E_angle = 1.8422 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 672.5304 -E_coul = 27040.2110 E_long = -31664.1117 Press = -1489.7134 -Volume = 11033.1843 ----------------- Step 1335000 ----- CPU = 14661.4473 (sec) ---------------- -TotEng = -3272.2536 KinEng = 642.7182 Temp = 297.8158 -PotEng = -3914.9717 E_bond = 1.3329 E_angle = 0.7172 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.9784 -E_coul = 26980.5711 E_long = -31662.5714 Press = 588.6926 -Volume = 10977.1415 ----------------- Step 1340000 ----- CPU = 14716.7050 (sec) ---------------- -TotEng = -3270.7375 KinEng = 672.2225 Temp = 311.4872 -PotEng = -3942.9600 E_bond = 0.5292 E_angle = 1.7452 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.3156 -E_coul = 26989.3369 E_long = -31665.8870 Press = 95.9687 -Volume = 10779.3919 ----------------- Step 1345000 ----- CPU = 14772.3140 (sec) ---------------- -TotEng = -3250.9746 KinEng = 683.4955 Temp = 316.7107 -PotEng = -3934.4701 E_bond = 0.3029 E_angle = 2.0141 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 652.1855 -E_coul = 27072.3781 E_long = -31661.3507 Press = -1191.4691 -Volume = 10779.9897 ----------------- Step 1350000 ----- CPU = 14827.6789 (sec) ---------------- -TotEng = -3342.6557 KinEng = 627.2900 Temp = 290.6668 -PotEng = -3969.9457 E_bond = 0.5707 E_angle = 2.1130 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.0934 -E_coul = 26934.8103 E_long = -31661.5331 Press = -401.3256 -Volume = 11232.0522 ----------------- Step 1355000 ----- CPU = 14884.1373 (sec) ---------------- -TotEng = -3252.5314 KinEng = 638.5621 Temp = 295.8900 -PotEng = -3891.0935 E_bond = 1.1444 E_angle = 1.3323 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.7202 -E_coul = 27026.1642 E_long = -31663.4546 Press = 906.2109 -Volume = 10858.7267 ----------------- Step 1360000 ----- CPU = 14940.5791 (sec) ---------------- -TotEng = -3312.1354 KinEng = 624.8092 Temp = 289.5173 -PotEng = -3936.9446 E_bond = 0.6526 E_angle = 1.6946 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.5173 -E_coul = 26993.7917 E_long = -31663.6007 Press = -276.7405 -Volume = 11068.2413 ----------------- Step 1365000 ----- CPU = 14996.5733 (sec) ---------------- -TotEng = -3248.3527 KinEng = 647.2495 Temp = 299.9154 -PotEng = -3895.6022 E_bond = 0.8288 E_angle = 1.4290 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.4068 -E_coul = 27016.3461 E_long = -31663.6129 Press = 530.7825 -Volume = 10973.8717 ----------------- Step 1370000 ----- CPU = 15052.3945 (sec) ---------------- -TotEng = -3279.4683 KinEng = 665.7526 Temp = 308.4892 -PotEng = -3945.2209 E_bond = 0.5811 E_angle = 0.6453 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 822.2216 -E_coul = 26898.3529 E_long = -31667.0217 Press = 1550.8931 -Volume = 11087.1233 ----------------- Step 1375000 ----- CPU = 15107.6020 (sec) ---------------- -TotEng = -3293.1160 KinEng = 646.7970 Temp = 299.7058 -PotEng = -3939.9130 E_bond = 0.4985 E_angle = 2.0796 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.0052 -E_coul = 27017.0012 E_long = -31666.4976 Press = -840.8083 -Volume = 10964.5867 ----------------- Step 1380000 ----- CPU = 15162.4131 (sec) ---------------- -TotEng = -3309.3232 KinEng = 640.3064 Temp = 296.6982 -PotEng = -3949.6296 E_bond = 0.4432 E_angle = 1.4120 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.6064 -E_coul = 26980.6871 E_long = -31666.7783 Press = -218.7087 -Volume = 11004.7381 ----------------- Step 1385000 ----- CPU = 15217.7067 (sec) ---------------- -TotEng = -3329.2099 KinEng = 645.6234 Temp = 299.1620 -PotEng = -3974.8333 E_bond = 1.0062 E_angle = 1.2727 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.4204 -E_coul = 26976.9310 E_long = -31662.4636 Press = -787.5025 -Volume = 10895.1907 ----------------- Step 1390000 ----- CPU = 15273.2784 (sec) ---------------- -TotEng = -3295.5645 KinEng = 647.9406 Temp = 300.2357 -PotEng = -3943.5051 E_bond = 0.4534 E_angle = 2.1909 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.3393 -E_coul = 26967.2295 E_long = -31662.7182 Press = 169.6535 -Volume = 11004.2749 ----------------- Step 1395000 ----- CPU = 15329.8659 (sec) ---------------- -TotEng = -3229.9399 KinEng = 665.6313 Temp = 308.4330 -PotEng = -3895.5713 E_bond = 0.8628 E_angle = 2.2199 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 651.1647 -E_coul = 27112.8921 E_long = -31662.7108 Press = -1631.2748 -Volume = 11171.1394 -adapt lambda = 0.3 q1 = -0.072 q2 = 0.018 ----------------- Step 1400000 ----- CPU = 15385.8605 (sec) ---------------- -TotEng = -3317.3131 KinEng = 653.5855 Temp = 302.8513 -PotEng = -3970.8985 E_bond = 0.6703 E_angle = 1.6504 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 680.9000 -E_coul = 27012.5121 E_long = -31666.6314 Press = -1586.1033 -Volume = 11085.9008 ----------------- Step 1405000 ----- CPU = 15436.9626 (sec) ---------------- -TotEng = -3285.6087 KinEng = 656.0380 Temp = 303.9878 -PotEng = -3941.6467 E_bond = 1.0710 E_angle = 1.2033 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.2889 -E_coul = 26952.5779 E_long = -31659.7879 Press = 921.2034 -Volume = 10907.8057 ----------------- Step 1410000 ----- CPU = 15488.3762 (sec) ---------------- -TotEng = -3311.5868 KinEng = 646.5915 Temp = 299.6106 -PotEng = -3958.1783 E_bond = 0.4270 E_angle = 1.3528 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.0031 -E_coul = 26960.2515 E_long = -31664.2126 Press = -114.6279 -Volume = 10984.8573 ----------------- Step 1415000 ----- CPU = 15539.8520 (sec) ---------------- -TotEng = -3287.6729 KinEng = 661.2554 Temp = 306.4054 -PotEng = -3948.9283 E_bond = 0.3750 E_angle = 0.7617 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.7049 -E_coul = 26993.5426 E_long = -31664.3125 Press = -243.6579 -Volume = 10848.9629 ----------------- Step 1420000 ----- CPU = 15591.2387 (sec) ---------------- -TotEng = -3312.5478 KinEng = 633.6262 Temp = 293.6028 -PotEng = -3946.1739 E_bond = 0.7362 E_angle = 2.7047 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.1566 -E_coul = 26971.3279 E_long = -31665.0993 Press = -153.9362 -Volume = 10936.5655 ----------------- Step 1425000 ----- CPU = 15645.5635 (sec) ---------------- -TotEng = -3336.6765 KinEng = 643.9903 Temp = 298.4053 -PotEng = -3980.6668 E_bond = 1.5293 E_angle = 1.0037 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.3703 -E_coul = 26908.3699 E_long = -31663.9400 Press = 777.5531 -Volume = 10824.0073 ----------------- Step 1430000 ----- CPU = 15701.1505 (sec) ---------------- -TotEng = -3347.0012 KinEng = 651.0303 Temp = 301.6674 -PotEng = -3998.0315 E_bond = 0.8112 E_angle = 2.0469 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.2598 -E_coul = 26877.3297 E_long = -31661.4790 Press = 896.3605 -Volume = 10669.5750 ----------------- Step 1435000 ----- CPU = 15756.4463 (sec) ---------------- -TotEng = -3301.0418 KinEng = 665.2810 Temp = 308.2707 -PotEng = -3966.3228 E_bond = 0.7997 E_angle = 1.1901 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.6593 -E_coul = 26941.5078 E_long = -31664.4796 Press = 622.0591 -Volume = 10678.9121 ----------------- Step 1440000 ----- CPU = 15814.5002 (sec) ---------------- -TotEng = -3285.6461 KinEng = 662.8423 Temp = 307.1407 -PotEng = -3948.4884 E_bond = 0.7053 E_angle = 1.3588 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.7767 -E_coul = 26987.3150 E_long = -31660.6442 Press = -414.2411 -Volume = 10859.1096 ----------------- Step 1445000 ----- CPU = 15870.5642 (sec) ---------------- -TotEng = -3276.0111 KinEng = 654.7420 Temp = 303.3873 -PotEng = -3930.7531 E_bond = 0.7192 E_angle = 0.8099 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.9816 -E_coul = 27014.1894 E_long = -31665.4532 Press = -778.0223 -Volume = 11110.1398 ----------------- Step 1450000 ----- CPU = 15925.3373 (sec) ---------------- -TotEng = -3299.0017 KinEng = 641.4360 Temp = 297.2217 -PotEng = -3940.4377 E_bond = 0.7937 E_angle = 1.9428 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.0318 -E_coul = 26995.3944 E_long = -31664.6005 Press = -313.9034 -Volume = 10989.5636 ----------------- Step 1455000 ----- CPU = 15980.2734 (sec) ---------------- -TotEng = -3262.1136 KinEng = 669.1343 Temp = 310.0562 -PotEng = -3931.2479 E_bond = 0.8779 E_angle = 1.2231 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.9859 -E_coul = 26964.3157 E_long = -31662.6506 Press = 535.0083 -Volume = 10923.5873 ----------------- Step 1460000 ----- CPU = 16036.0963 (sec) ---------------- -TotEng = -3266.1447 KinEng = 661.6920 Temp = 306.6077 -PotEng = -3927.8367 E_bond = 0.8377 E_angle = 2.6058 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.4326 -E_coul = 26990.2660 E_long = -31665.9787 Press = 368.6099 -Volume = 10917.9315 ----------------- Step 1465000 ----- CPU = 16090.5384 (sec) ---------------- -TotEng = -3228.5045 KinEng = 656.5113 Temp = 304.2071 -PotEng = -3885.0158 E_bond = 0.4182 E_angle = 1.6114 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 681.7164 -E_coul = 27096.4056 E_long = -31665.1673 Press = -891.5643 -Volume = 11120.2274 ----------------- Step 1470000 ----- CPU = 16146.3381 (sec) ---------------- -TotEng = -3261.2212 KinEng = 657.6479 Temp = 304.7337 -PotEng = -3918.8691 E_bond = 0.2877 E_angle = 0.9805 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.9073 -E_coul = 26989.9444 E_long = -31664.9890 Press = 1072.0049 -Volume = 10794.2638 ----------------- Step 1475000 ----- CPU = 16200.5528 (sec) ---------------- -TotEng = -3325.3372 KinEng = 617.1963 Temp = 285.9897 -PotEng = -3942.5335 E_bond = 0.6371 E_angle = 2.2294 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.2281 -E_coul = 26962.9902 E_long = -31661.6183 Press = 126.1189 -Volume = 10996.7278 ----------------- Step 1480000 ----- CPU = 16256.3935 (sec) ---------------- -TotEng = -3319.7681 KinEng = 626.1140 Temp = 290.1219 -PotEng = -3945.8821 E_bond = 1.1567 E_angle = 0.4945 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.0965 -E_coul = 26933.8011 E_long = -31665.4309 Press = 798.6435 -Volume = 10888.5567 ----------------- Step 1485000 ----- CPU = 16311.7298 (sec) ---------------- -TotEng = -3355.4047 KinEng = 627.9774 Temp = 290.9854 -PotEng = -3983.3821 E_bond = 0.7517 E_angle = 1.6449 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.4901 -E_coul = 26914.7294 E_long = -31658.9982 Press = -239.0272 -Volume = 11027.9748 ----------------- Step 1490000 ----- CPU = 16368.3089 (sec) ---------------- -TotEng = -3274.1863 KinEng = 623.0182 Temp = 288.6874 -PotEng = -3897.2046 E_bond = 0.1468 E_angle = 2.7576 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 675.8871 -E_coul = 27087.5344 E_long = -31663.5305 Press = -1017.4990 -Volume = 11138.1135 ----------------- Step 1495000 ----- CPU = 16424.5851 (sec) ---------------- -TotEng = -3312.7530 KinEng = 675.2314 Temp = 312.8814 -PotEng = -3987.9844 E_bond = 1.1495 E_angle = 2.0288 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.6253 -E_coul = 26914.3578 E_long = -31662.1458 Press = -114.7534 -Volume = 11132.3161 -adapt lambda = 0.25 q1 = -0.06 q2 = 0.015 ----------------- Step 1500000 ----- CPU = 16481.3968 (sec) ---------------- -TotEng = -3337.9769 KinEng = 664.2637 Temp = 307.7993 -PotEng = -4002.2407 E_bond = 1.3835 E_angle = 1.7003 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.6657 -E_coul = 26891.8661 E_long = -31658.8562 Press = -383.6658 -Volume = 11058.0715 ----------------- Step 1505000 ----- CPU = 16534.5989 (sec) ---------------- -TotEng = -3329.9798 KinEng = 673.9625 Temp = 312.2935 -PotEng = -4003.9423 E_bond = 0.6694 E_angle = 0.9481 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.6327 -E_coul = 26906.8353 E_long = -31665.0278 Press = 149.6524 -Volume = 10811.6685 ----------------- Step 1510000 ----- CPU = 16586.7220 (sec) ---------------- -TotEng = -3212.7550 KinEng = 678.5175 Temp = 314.4041 -PotEng = -3891.2725 E_bond = 1.9809 E_angle = 0.8948 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.6808 -E_coul = 27040.3731 E_long = -31665.2020 Press = 481.1014 -Volume = 10981.3032 ----------------- Step 1515000 ----- CPU = 16638.0676 (sec) ---------------- -TotEng = -3246.4123 KinEng = 637.2113 Temp = 295.2641 -PotEng = -3883.6236 E_bond = 0.3455 E_angle = 1.8222 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.5488 -E_coul = 27056.1014 E_long = -31663.4415 Press = 629.4147 -Volume = 10640.1254 ----------------- Step 1520000 ----- CPU = 16691.1776 (sec) ---------------- -TotEng = -3301.6089 KinEng = 679.9821 Temp = 315.0827 -PotEng = -3981.5911 E_bond = 0.5564 E_angle = 1.2458 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.3214 -E_coul = 26946.4965 E_long = -31664.2112 Press = -84.2162 -Volume = 10834.1588 ----------------- Step 1525000 ----- CPU = 16747.0564 (sec) ---------------- -TotEng = -3308.3619 KinEng = 620.1241 Temp = 287.3464 -PotEng = -3928.4860 E_bond = 1.3561 E_angle = 2.9774 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.7206 -E_coul = 27003.1355 E_long = -31663.6756 Press = -427.5060 -Volume = 11076.2123 ----------------- Step 1530000 ----- CPU = 16801.3011 (sec) ---------------- -TotEng = -3288.1743 KinEng = 617.9516 Temp = 286.3397 -PotEng = -3906.1259 E_bond = 1.2235 E_angle = 2.2998 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.6335 -E_coul = 27031.6293 E_long = -31664.9121 Press = -256.3932 -Volume = 11149.1609 ----------------- Step 1535000 ----- CPU = 16856.2170 (sec) ---------------- -TotEng = -3341.5184 KinEng = 612.0889 Temp = 283.6231 -PotEng = -3953.6073 E_bond = 0.5810 E_angle = 3.0597 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.2890 -E_coul = 26958.7175 E_long = -31662.2545 Press = -173.7822 -Volume = 11002.6660 ----------------- Step 1540000 ----- CPU = 16910.7377 (sec) ---------------- -TotEng = -3294.1042 KinEng = 660.4022 Temp = 306.0100 -PotEng = -3954.5064 E_bond = 0.2403 E_angle = 2.1375 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.9769 -E_coul = 26982.8791 E_long = -31664.7402 Press = 71.9012 -Volume = 10730.8333 ----------------- Step 1545000 ----- CPU = 16967.6113 (sec) ---------------- -TotEng = -3262.7172 KinEng = 627.7084 Temp = 290.8607 -PotEng = -3890.4255 E_bond = 1.7924 E_angle = 1.0452 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.6162 -E_coul = 27015.8443 E_long = -31659.7237 Press = 1046.1487 -Volume = 10719.9553 ----------------- Step 1550000 ----- CPU = 17023.0880 (sec) ---------------- -TotEng = -3278.8854 KinEng = 673.2311 Temp = 311.9545 -PotEng = -3952.1165 E_bond = 0.8360 E_angle = 2.9525 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.8873 -E_coul = 26933.1492 E_long = -31662.9416 Press = 536.3781 -Volume = 11037.7997 ----------------- Step 1555000 ----- CPU = 17077.1790 (sec) ---------------- -TotEng = -3257.0402 KinEng = 656.8299 Temp = 304.3547 -PotEng = -3913.8701 E_bond = 1.1856 E_angle = 3.2314 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.0520 -E_coul = 27032.7038 E_long = -31664.0429 Press = -365.7462 -Volume = 10844.3969 ----------------- Step 1560000 ----- CPU = 17132.9564 (sec) ---------------- -TotEng = -3235.5482 KinEng = 651.7773 Temp = 302.0135 -PotEng = -3887.3255 E_bond = 2.1877 E_angle = 2.0827 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 669.9912 -E_coul = 27102.4423 E_long = -31664.0295 Press = -677.4275 -Volume = 11134.4350 ----------------- Step 1565000 ----- CPU = 17188.5012 (sec) ---------------- -TotEng = -3328.7427 KinEng = 632.7729 Temp = 293.2075 -PotEng = -3961.5156 E_bond = 0.9620 E_angle = 3.0958 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.0076 -E_coul = 26947.5200 E_long = -31663.1009 Press = -239.5241 -Volume = 10937.9723 ----------------- Step 1570000 ----- CPU = 17245.2631 (sec) ---------------- -TotEng = -3287.2503 KinEng = 632.8271 Temp = 293.2326 -PotEng = -3920.0774 E_bond = 1.4786 E_angle = 3.5347 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.9993 -E_coul = 26990.0411 E_long = -31666.1310 Press = -372.8747 -Volume = 11296.0839 ----------------- Step 1575000 ----- CPU = 17301.2947 (sec) ---------------- -TotEng = -3297.7877 KinEng = 658.8329 Temp = 305.2829 -PotEng = -3956.6206 E_bond = 0.9368 E_angle = 5.8334 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.0491 -E_coul = 26977.6439 E_long = -31665.0837 Press = -1119.3879 -Volume = 11323.3439 ----------------- Step 1580000 ----- CPU = 17357.0414 (sec) ---------------- -TotEng = -3330.2836 KinEng = 651.0172 Temp = 301.6613 -PotEng = -3981.3009 E_bond = 1.0208 E_angle = 2.5019 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.0470 -E_coul = 26909.9009 E_long = -31663.7715 Press = 110.1050 -Volume = 11013.5522 ----------------- Step 1585000 ----- CPU = 17411.9477 (sec) ---------------- -TotEng = -3306.0829 KinEng = 646.9743 Temp = 299.7879 -PotEng = -3953.0571 E_bond = 1.5867 E_angle = 0.9410 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.0352 -E_coul = 26937.5222 E_long = -31663.1423 Press = 90.8900 -Volume = 11166.6774 ----------------- Step 1590000 ----- CPU = 17467.2488 (sec) ---------------- -TotEng = -3322.4842 KinEng = 644.6339 Temp = 298.7035 -PotEng = -3967.1181 E_bond = 0.8192 E_angle = 1.9073 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.0923 -E_coul = 26980.6245 E_long = -31664.5614 Press = -709.6235 -Volume = 10820.9381 ----------------- Step 1595000 ----- CPU = 17525.1183 (sec) ---------------- -TotEng = -3292.5163 KinEng = 685.3578 Temp = 317.5737 -PotEng = -3977.8741 E_bond = 0.6225 E_angle = 3.2336 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.3847 -E_coul = 26927.7336 E_long = -31664.8484 Press = 29.0158 -Volume = 11027.1674 -adapt lambda = 0.2 q1 = -0.048 q2 = 0.012 ----------------- Step 1600000 ----- CPU = 17579.0757 (sec) ---------------- -TotEng = -3290.4637 KinEng = 634.2837 Temp = 293.9075 -PotEng = -3924.7474 E_bond = 1.9891 E_angle = 1.8368 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.7487 -E_coul = 26993.9760 E_long = -31662.2980 Press = -297.3337 -Volume = 10931.4404 ----------------- Step 1605000 ----- CPU = 17630.9956 (sec) ---------------- -TotEng = -3328.5334 KinEng = 640.8239 Temp = 296.9380 -PotEng = -3969.3573 E_bond = 0.3304 E_angle = 5.0153 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.2939 -E_coul = 26941.8093 E_long = -31662.8062 Press = -57.2380 -Volume = 10992.2369 ----------------- Step 1610000 ----- CPU = 17682.1283 (sec) ---------------- -TotEng = -3289.6862 KinEng = 650.8662 Temp = 301.5913 -PotEng = -3940.5523 E_bond = 1.2119 E_angle = 0.8817 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.2663 -E_coul = 27016.6995 E_long = -31665.6118 Press = -932.3968 -Volume = 11229.2344 ----------------- Step 1615000 ----- CPU = 17733.4419 (sec) ---------------- -TotEng = -3324.6047 KinEng = 669.8124 Temp = 310.3704 -PotEng = -3994.4171 E_bond = 1.5388 E_angle = 2.5827 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 815.8599 -E_coul = 26850.4415 E_long = -31664.8400 Press = 690.3466 -Volume = 10903.4134 ----------------- Step 1620000 ----- CPU = 17783.8707 (sec) ---------------- -TotEng = -3311.1984 KinEng = 634.6972 Temp = 294.0991 -PotEng = -3945.8956 E_bond = 0.8101 E_angle = 2.6561 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 809.0229 -E_coul = 26905.9721 E_long = -31664.3568 Press = 1527.6077 -Volume = 10871.4407 ----------------- Step 1625000 ----- CPU = 17840.3821 (sec) ---------------- -TotEng = -3296.2127 KinEng = 629.0802 Temp = 291.4964 -PotEng = -3925.2929 E_bond = 0.6814 E_angle = 2.5645 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 802.4063 -E_coul = 26932.8542 E_long = -31663.7994 Press = 1306.4072 -Volume = 10857.4500 ----------------- Step 1630000 ----- CPU = 17896.0052 (sec) ---------------- -TotEng = -3325.0284 KinEng = 647.1653 Temp = 299.8765 -PotEng = -3972.1937 E_bond = 0.9159 E_angle = 1.4890 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.2605 -E_coul = 26971.7651 E_long = -31665.6241 Press = -617.0596 -Volume = 10958.6255 ----------------- Step 1635000 ----- CPU = 17950.8528 (sec) ---------------- -TotEng = -3321.5603 KinEng = 662.4284 Temp = 306.9489 -PotEng = -3983.9887 E_bond = 1.7857 E_angle = 3.2420 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.7471 -E_coul = 26911.3999 E_long = -31667.1634 Press = 450.4350 -Volume = 10942.0239 ----------------- Step 1640000 ----- CPU = 18006.0867 (sec) ---------------- -TotEng = -3347.9858 KinEng = 618.9742 Temp = 286.8135 -PotEng = -3966.9600 E_bond = 0.8667 E_angle = 3.5958 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.1756 -E_coul = 26967.6815 E_long = -31665.2796 Press = -806.7720 -Volume = 11085.0660 ----------------- Step 1645000 ----- CPU = 18062.7145 (sec) ---------------- -TotEng = -3376.7364 KinEng = 637.7885 Temp = 295.5315 -PotEng = -4014.5250 E_bond = 0.8495 E_angle = 1.3631 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 813.9390 -E_coul = 26835.2349 E_long = -31665.9115 Press = 720.2862 -Volume = 10947.5280 ----------------- Step 1650000 ----- CPU = 18117.1232 (sec) ---------------- -TotEng = -3293.4669 KinEng = 660.7421 Temp = 306.1675 -PotEng = -3954.2090 E_bond = 0.7517 E_angle = 2.1794 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.2438 -E_coul = 26942.4515 E_long = -31662.8355 Press = 143.5960 -Volume = 11026.1928 ----------------- Step 1655000 ----- CPU = 18172.3952 (sec) ---------------- -TotEng = -3311.3092 KinEng = 639.7708 Temp = 296.4500 -PotEng = -3951.0800 E_bond = 0.3310 E_angle = 3.5923 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.2332 -E_coul = 26967.5536 E_long = -31664.7900 Press = 24.6095 -Volume = 10853.3628 ----------------- Step 1660000 ----- CPU = 18227.8337 (sec) ---------------- -TotEng = -3320.3599 KinEng = 671.0745 Temp = 310.9553 -PotEng = -3991.4344 E_bond = 0.6234 E_angle = 3.6471 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.8659 -E_coul = 26885.3852 E_long = -31663.9560 Press = 479.9177 -Volume = 11041.4126 ----------------- Step 1665000 ----- CPU = 18283.3607 (sec) ---------------- -TotEng = -3358.7583 KinEng = 623.9912 Temp = 289.1383 -PotEng = -3982.7495 E_bond = 0.6055 E_angle = 3.7835 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 818.9579 -E_coul = 26860.0023 E_long = -31666.0987 Press = 1113.2484 -Volume = 11003.4941 ----------------- Step 1670000 ----- CPU = 18338.1505 (sec) ---------------- -TotEng = -3234.9223 KinEng = 654.5953 Temp = 303.3193 -PotEng = -3889.5175 E_bond = 2.0997 E_angle = 0.8405 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.5734 -E_coul = 27030.6653 E_long = -31656.6964 Press = -257.7265 -Volume = 11295.5669 ----------------- Step 1675000 ----- CPU = 18393.9923 (sec) ---------------- -TotEng = -3303.5668 KinEng = 651.8746 Temp = 302.0586 -PotEng = -3955.4413 E_bond = 2.2339 E_angle = 2.5119 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.5430 -E_coul = 26963.5469 E_long = -31661.2771 Press = -191.0139 -Volume = 11029.0397 ----------------- Step 1680000 ----- CPU = 18449.9773 (sec) ---------------- -TotEng = -3287.7730 KinEng = 630.9716 Temp = 292.3728 -PotEng = -3918.7446 E_bond = 3.4109 E_angle = 2.3983 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 809.4503 -E_coul = 26930.0554 E_long = -31664.0595 Press = 2013.9867 -Volume = 10838.3954 ----------------- Step 1685000 ----- CPU = 18505.1093 (sec) ---------------- -TotEng = -3328.2469 KinEng = 592.6480 Temp = 274.6148 -PotEng = -3920.8950 E_bond = 0.3555 E_angle = 1.3324 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 687.5080 -E_coul = 27052.1942 E_long = -31662.2851 Press = -1395.5974 -Volume = 11248.5421 ----------------- Step 1690000 ----- CPU = 18560.3591 (sec) ---------------- -TotEng = -3302.2294 KinEng = 647.8491 Temp = 300.1933 -PotEng = -3950.0785 E_bond = 0.4839 E_angle = 3.6498 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.9586 -E_coul = 26942.6955 E_long = -31663.8663 Press = 718.8414 -Volume = 10880.2023 ----------------- Step 1695000 ----- CPU = 18617.5807 (sec) ---------------- -TotEng = -3361.7582 KinEng = 635.3362 Temp = 294.3952 -PotEng = -3997.0944 E_bond = 1.2211 E_angle = 3.7275 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.1210 -E_coul = 26905.7419 E_long = -31666.9059 Press = 91.8398 -Volume = 10962.3521 -adapt lambda = 0.15 q1 = -0.036 q2 = 0.009 ----------------- Step 1700000 ----- CPU = 18674.6509 (sec) ---------------- -TotEng = -3277.5405 KinEng = 659.1624 Temp = 305.4355 -PotEng = -3936.7029 E_bond = 1.4642 E_angle = 2.0274 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.0452 -E_coul = 26976.0090 E_long = -31663.2487 Press = 57.5246 -Volume = 11077.0291 ----------------- Step 1705000 ----- CPU = 18725.2319 (sec) ---------------- -TotEng = -3307.5420 KinEng = 642.4672 Temp = 297.6995 -PotEng = -3950.0091 E_bond = 2.0526 E_angle = 4.9705 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.8434 -E_coul = 26928.3539 E_long = -31663.2296 Press = 644.4847 -Volume = 10843.6433 ----------------- Step 1710000 ----- CPU = 18773.2225 (sec) ---------------- -TotEng = -3266.8077 KinEng = 667.9708 Temp = 309.5171 -PotEng = -3934.7785 E_bond = 1.6730 E_angle = 4.5532 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.7790 -E_coul = 26938.9490 E_long = -31662.7327 Press = 988.2583 -Volume = 10938.9740 ----------------- Step 1715000 ----- CPU = 18826.8044 (sec) ---------------- -TotEng = -3358.1590 KinEng = 627.4566 Temp = 290.7440 -PotEng = -3985.6155 E_bond = 1.7912 E_angle = 2.0000 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.5083 -E_coul = 26916.8869 E_long = -31663.8018 Press = -150.1011 -Volume = 11076.7667 ----------------- Step 1720000 ----- CPU = 18879.7473 (sec) ---------------- -TotEng = -3247.7920 KinEng = 636.1546 Temp = 294.7744 -PotEng = -3883.9466 E_bond = 0.8257 E_angle = 3.7628 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.1865 -E_coul = 27076.0780 E_long = -31661.7996 Press = -314.9070 -Volume = 10818.0274 ----------------- Step 1725000 ----- CPU = 18935.7141 (sec) ---------------- -TotEng = -3258.3019 KinEng = 651.7383 Temp = 301.9954 -PotEng = -3910.0402 E_bond = 0.8936 E_angle = 4.7888 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.0479 -E_coul = 26989.6816 E_long = -31664.4521 Press = 276.9756 -Volume = 11148.6571 ----------------- Step 1730000 ----- CPU = 18988.9506 (sec) ---------------- -TotEng = -3339.7281 KinEng = 664.2647 Temp = 307.7998 -PotEng = -4003.9928 E_bond = 0.2385 E_angle = 1.5724 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.4309 -E_coul = 26936.3752 E_long = -31663.6098 Press = -1432.4207 -Volume = 11286.0652 ----------------- Step 1735000 ----- CPU = 19044.3816 (sec) ---------------- -TotEng = -3274.2206 KinEng = 640.8496 Temp = 296.9499 -PotEng = -3915.0701 E_bond = 0.8082 E_angle = 3.2068 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.2451 -E_coul = 26991.8409 E_long = -31665.1712 Press = 198.7401 -Volume = 10982.0429 ----------------- Step 1740000 ----- CPU = 19100.3203 (sec) ---------------- -TotEng = -3331.7232 KinEng = 622.7018 Temp = 288.5408 -PotEng = -3954.4249 E_bond = 0.3747 E_angle = 2.1465 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.6533 -E_coul = 26947.9213 E_long = -31661.5206 Press = -93.4941 -Volume = 10957.2960 ----------------- Step 1745000 ----- CPU = 19156.2022 (sec) ---------------- -TotEng = -3336.1574 KinEng = 671.8283 Temp = 311.3045 -PotEng = -4007.9858 E_bond = 0.9288 E_angle = 2.5118 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.2903 -E_coul = 26867.0439 E_long = -31667.7605 Press = 803.8872 -Volume = 10748.3336 ----------------- Step 1750000 ----- CPU = 19212.8227 (sec) ---------------- -TotEng = -3317.2650 KinEng = 635.3450 Temp = 294.3993 -PotEng = -3952.6100 E_bond = 0.1355 E_angle = 4.1939 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.5416 -E_coul = 26955.4265 E_long = -31663.9074 Press = 31.9096 -Volume = 11004.7944 ----------------- Step 1755000 ----- CPU = 19269.4211 (sec) ---------------- -TotEng = -3317.1888 KinEng = 633.7715 Temp = 293.6702 -PotEng = -3950.9603 E_bond = 1.0832 E_angle = 3.0166 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.2007 -E_coul = 26997.7788 E_long = -31666.0397 Press = -1006.8247 -Volume = 11012.8662 ----------------- Step 1760000 ----- CPU = 19324.9380 (sec) ---------------- -TotEng = -3366.1988 KinEng = 644.0693 Temp = 298.4419 -PotEng = -4010.2681 E_bond = 1.0172 E_angle = 4.9818 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.9737 -E_coul = 26879.3461 E_long = -31661.5869 Press = -130.1822 -Volume = 10911.0315 ----------------- Step 1765000 ----- CPU = 19380.1449 (sec) ---------------- -TotEng = -3381.1667 KinEng = 628.8473 Temp = 291.3884 -PotEng = -4010.0140 E_bond = 1.4546 E_angle = 1.9153 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.1327 -E_coul = 26896.4458 E_long = -31665.9623 Press = -412.7580 -Volume = 10909.5183 ----------------- Step 1770000 ----- CPU = 19437.6500 (sec) ---------------- -TotEng = -3375.7017 KinEng = 598.1114 Temp = 277.1464 -PotEng = -3973.8131 E_bond = 1.5070 E_angle = 2.2778 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.5833 -E_coul = 26913.3820 E_long = -31665.5632 Press = 310.6086 -Volume = 10854.8593 ----------------- Step 1775000 ----- CPU = 19494.5117 (sec) ---------------- -TotEng = -3317.7968 KinEng = 657.7611 Temp = 304.7862 -PotEng = -3975.5579 E_bond = 0.2594 E_angle = 2.8698 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.0395 -E_coul = 26976.7176 E_long = -31665.4442 Press = -829.2568 -Volume = 10970.4027 ----------------- Step 1780000 ----- CPU = 19550.4209 (sec) ---------------- -TotEng = -3299.9412 KinEng = 668.6730 Temp = 309.8425 -PotEng = -3968.6143 E_bond = 1.9034 E_angle = 2.9472 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.3569 -E_coul = 26963.5719 E_long = -31664.3936 Press = -95.6780 -Volume = 10786.0129 ----------------- Step 1785000 ----- CPU = 19605.2793 (sec) ---------------- -TotEng = -3356.1235 KinEng = 608.0803 Temp = 281.7657 -PotEng = -3964.2038 E_bond = 1.6199 E_angle = 2.6177 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.7674 -E_coul = 26930.7821 E_long = -31666.9909 Press = 633.3085 -Volume = 10813.3087 ----------------- Step 1790000 ----- CPU = 19660.0796 (sec) ---------------- -TotEng = -3325.1725 KinEng = 641.3761 Temp = 297.1939 -PotEng = -3966.5486 E_bond = 0.3661 E_angle = 1.7040 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.9999 -E_coul = 26949.1124 E_long = -31660.7309 Press = 25.9161 -Volume = 10675.3364 ----------------- Step 1795000 ----- CPU = 19715.4847 (sec) ---------------- -TotEng = -3345.7824 KinEng = 635.2117 Temp = 294.3375 -PotEng = -3980.9942 E_bond = 0.8066 E_angle = 1.8357 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.5413 -E_coul = 26917.7261 E_long = -31666.9038 Press = 505.6751 -Volume = 10734.3636 -adapt lambda = 0.1 q1 = -0.024 q2 = 0.006 ----------------- Step 1800000 ----- CPU = 19771.5791 (sec) ---------------- -TotEng = -3306.0640 KinEng = 647.5910 Temp = 300.0737 -PotEng = -3953.6550 E_bond = 0.3161 E_angle = 0.5921 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.4484 -E_coul = 26963.2377 E_long = -31663.2492 Press = -543.3128 -Volume = 11249.4872 ----------------- Step 1805000 ----- CPU = 19822.4741 (sec) ---------------- -TotEng = -3379.5686 KinEng = 642.3619 Temp = 297.6507 -PotEng = -4021.9305 E_bond = 0.3774 E_angle = 3.6428 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 817.2374 -E_coul = 26823.9208 E_long = -31667.1090 Press = 845.6310 -Volume = 10868.0649 ----------------- Step 1810000 ----- CPU = 19874.3932 (sec) ---------------- -TotEng = -3375.5355 KinEng = 661.3615 Temp = 306.4545 -PotEng = -4036.8970 E_bond = 0.4001 E_angle = 2.6194 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 815.3208 -E_coul = 26808.0705 E_long = -31663.3078 Press = 1197.8668 -Volume = 10714.4454 ----------------- Step 1815000 ----- CPU = 19925.4464 (sec) ---------------- -TotEng = -3289.9615 KinEng = 624.9948 Temp = 289.6033 -PotEng = -3914.9563 E_bond = 1.1846 E_angle = 2.9408 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.5218 -E_coul = 27000.9648 E_long = -31664.5683 Press = -29.1940 -Volume = 11003.0792 ----------------- Step 1820000 ----- CPU = 19977.1522 (sec) ---------------- -TotEng = -3296.9942 KinEng = 649.4757 Temp = 300.9470 -PotEng = -3946.4699 E_bond = 0.5780 E_angle = 1.9238 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.7797 -E_coul = 26953.5790 E_long = -31663.3304 Press = 542.7022 -Volume = 10913.1981 ----------------- Step 1825000 ----- CPU = 20033.2725 (sec) ---------------- -TotEng = -3299.0200 KinEng = 639.1004 Temp = 296.1394 -PotEng = -3938.1205 E_bond = 1.0838 E_angle = 3.9874 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.5791 -E_coul = 26948.2272 E_long = -31663.9979 Press = 379.8963 -Volume = 11031.4476 ----------------- Step 1830000 ----- CPU = 20088.7287 (sec) ---------------- -TotEng = -3228.6574 KinEng = 649.2485 Temp = 300.8417 -PotEng = -3877.9059 E_bond = 0.5107 E_angle = 4.5122 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.6647 -E_coul = 27057.7189 E_long = -31665.3124 Press = 264.8675 -Volume = 10931.5607 ----------------- Step 1835000 ----- CPU = 20144.8762 (sec) ---------------- -TotEng = -3248.4805 KinEng = 666.8662 Temp = 309.0052 -PotEng = -3915.3467 E_bond = 1.8159 E_angle = 1.4881 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.5027 -E_coul = 27016.8834 E_long = -31664.0368 Press = -339.7849 -Volume = 11163.0547 ----------------- Step 1840000 ----- CPU = 20199.4581 (sec) ---------------- -TotEng = -3217.3798 KinEng = 658.8960 Temp = 305.3121 -PotEng = -3876.2758 E_bond = 1.3104 E_angle = 3.9732 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.5679 -E_coul = 27061.0144 E_long = -31662.1416 Press = 161.3510 -Volume = 10876.8239 ----------------- Step 1845000 ----- CPU = 20255.5748 (sec) ---------------- -TotEng = -3303.4333 KinEng = 653.8165 Temp = 302.9584 -PotEng = -3957.2498 E_bond = 0.4361 E_angle = 3.7826 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.8849 -E_coul = 26983.3556 E_long = -31664.7089 Press = -151.3585 -Volume = 10836.9030 ----------------- Step 1850000 ----- CPU = 20311.6245 (sec) ---------------- -TotEng = -3320.8708 KinEng = 649.1417 Temp = 300.7922 -PotEng = -3970.0125 E_bond = 0.3916 E_angle = 4.0102 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.8166 -E_coul = 26934.5095 E_long = -31662.7403 Press = -261.2857 -Volume = 11197.0008 ----------------- Step 1855000 ----- CPU = 20366.6412 (sec) ---------------- -TotEng = -3316.5180 KinEng = 658.6286 Temp = 305.1882 -PotEng = -3975.1466 E_bond = 1.3811 E_angle = 4.1312 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.6905 -E_coul = 26928.4278 E_long = -31664.7773 Press = 457.7984 -Volume = 10739.1705 ----------------- Step 1860000 ----- CPU = 20423.0918 (sec) ---------------- -TotEng = -3328.4550 KinEng = 628.9934 Temp = 291.4561 -PotEng = -3957.4484 E_bond = 1.3900 E_angle = 0.3459 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.5963 -E_coul = 26981.8034 E_long = -31661.5840 Press = -462.5291 -Volume = 10905.0638 ----------------- Step 1865000 ----- CPU = 20478.2677 (sec) ---------------- -TotEng = -3305.4749 KinEng = 649.4227 Temp = 300.9224 -PotEng = -3954.8976 E_bond = 0.8755 E_angle = 3.8434 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.1944 -E_coul = 26953.6980 E_long = -31665.5090 Press = 312.4622 -Volume = 10868.5436 ----------------- Step 1870000 ----- CPU = 20534.6720 (sec) ---------------- -TotEng = -3223.0816 KinEng = 640.3838 Temp = 296.7341 -PotEng = -3863.4655 E_bond = 0.7833 E_angle = 2.9198 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 666.9942 -E_coul = 27129.1471 E_long = -31663.3099 Press = -1012.4376 -Volume = 11020.1071 ----------------- Step 1875000 ----- CPU = 20589.7579 (sec) ---------------- -TotEng = -3258.3752 KinEng = 666.1463 Temp = 308.6717 -PotEng = -3924.5216 E_bond = 1.0534 E_angle = 5.0131 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.3630 -E_coul = 27011.3262 E_long = -31659.2773 Press = -669.7139 -Volume = 11064.4089 ----------------- Step 1880000 ----- CPU = 20645.1983 (sec) ---------------- -TotEng = -3321.3635 KinEng = 645.6168 Temp = 299.1589 -PotEng = -3966.9803 E_bond = 1.4878 E_angle = 3.7574 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.4190 -E_coul = 26946.8675 E_long = -31665.5120 Press = -2.9620 -Volume = 11000.5658 ----------------- Step 1885000 ----- CPU = 20701.0450 (sec) ---------------- -TotEng = -3287.2327 KinEng = 640.6946 Temp = 296.8781 -PotEng = -3927.9272 E_bond = 1.1125 E_angle = 4.3211 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 826.4972 -E_coul = 26904.4578 E_long = -31664.3159 Press = 1444.3865 -Volume = 10950.5403 ----------------- Step 1890000 ----- CPU = 20757.6996 (sec) ---------------- -TotEng = -3379.1208 KinEng = 648.4104 Temp = 300.4534 -PotEng = -4027.5312 E_bond = 0.6097 E_angle = 2.8556 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.4050 -E_coul = 26945.6053 E_long = -31666.0067 Press = -1262.0361 -Volume = 10593.2926 ----------------- Step 1895000 ----- CPU = 20813.8072 (sec) ---------------- -TotEng = -3333.3206 KinEng = 655.4596 Temp = 303.7198 -PotEng = -3988.7803 E_bond = 0.5395 E_angle = 4.4535 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.1324 -E_coul = 26926.7066 E_long = -31664.6122 Press = -250.3400 -Volume = 10779.0175 -adapt lambda = 0.05 q1 = -0.012 q2 = 0.003 ----------------- Step 1900000 ----- CPU = 20870.2779 (sec) ---------------- -TotEng = -3342.1276 KinEng = 605.2832 Temp = 280.4696 -PotEng = -3947.4108 E_bond = 1.2204 E_angle = 5.0066 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 822.2691 -E_coul = 26887.8379 E_long = -31663.7449 Press = 1524.3238 -Volume = 10842.7961 ----------------- Step 1905000 ----- CPU = 20922.7065 (sec) ---------------- -TotEng = -3263.8352 KinEng = 659.7057 Temp = 305.6873 -PotEng = -3923.5408 E_bond = 0.4352 E_angle = 4.0497 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.2896 -E_coul = 26983.9643 E_long = -31662.2796 Press = 605.4643 -Volume = 10757.6605 ----------------- Step 1910000 ----- CPU = 20974.8464 (sec) ---------------- -TotEng = -3278.4378 KinEng = 652.4514 Temp = 302.3259 -PotEng = -3930.8893 E_bond = 0.6387 E_angle = 5.6283 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.8375 -E_coul = 26969.6103 E_long = -31663.6041 Press = 630.4573 -Volume = 10840.6821 ----------------- Step 1915000 ----- CPU = 21026.7008 (sec) ---------------- -TotEng = -3343.4429 KinEng = 656.9776 Temp = 304.4232 -PotEng = -4000.4206 E_bond = 0.5653 E_angle = 4.7397 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.6075 -E_coul = 26867.8587 E_long = -31664.1918 Press = 206.1717 -Volume = 10921.4460 ----------------- Step 1920000 ----- CPU = 21077.4452 (sec) ---------------- -TotEng = -3325.5846 KinEng = 654.9902 Temp = 303.5023 -PotEng = -3980.5748 E_bond = 2.5867 E_angle = 2.2154 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.6387 -E_coul = 26944.6894 E_long = -31659.7050 Press = -935.2154 -Volume = 10962.6179 ----------------- Step 1925000 ----- CPU = 21131.1492 (sec) ---------------- -TotEng = -3361.2441 KinEng = 610.5524 Temp = 282.9111 -PotEng = -3971.7965 E_bond = 1.6878 E_angle = 1.9786 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.3554 -E_coul = 26923.9847 E_long = -31665.8030 Press = 41.6015 -Volume = 11008.1245 ----------------- Step 1930000 ----- CPU = 21186.3545 (sec) ---------------- -TotEng = -3264.4805 KinEng = 649.0246 Temp = 300.7380 -PotEng = -3913.5051 E_bond = 2.0256 E_angle = 4.3985 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.7447 -E_coul = 27022.2198 E_long = -31665.8937 Press = 76.4740 -Volume = 10883.8729 ----------------- Step 1935000 ----- CPU = 21241.7869 (sec) ---------------- -TotEng = -3335.1813 KinEng = 626.1095 Temp = 290.1198 -PotEng = -3961.2908 E_bond = 2.0371 E_angle = 1.5029 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.0927 -E_coul = 26945.3669 E_long = -31665.2903 Press = -213.0496 -Volume = 11009.2569 ----------------- Step 1940000 ----- CPU = 21297.7878 (sec) ---------------- -TotEng = -3364.2681 KinEng = 604.9479 Temp = 280.3142 -PotEng = -3969.2160 E_bond = 0.6206 E_angle = 4.4551 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.4234 -E_coul = 26912.9664 E_long = -31664.6816 Press = 356.2305 -Volume = 10945.4759 ----------------- Step 1945000 ----- CPU = 21352.5642 (sec) ---------------- -TotEng = -3263.3773 KinEng = 677.7307 Temp = 314.0395 -PotEng = -3941.1080 E_bond = 0.8449 E_angle = 3.6282 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 686.8720 -E_coul = 27033.2333 E_long = -31665.6864 Press = -724.8834 -Volume = 10955.2074 ----------------- Step 1950000 ----- CPU = 21409.8578 (sec) ---------------- -TotEng = -3310.7685 KinEng = 641.2021 Temp = 297.1133 -PotEng = -3951.9706 E_bond = 1.4312 E_angle = 0.8353 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.9138 -E_coul = 27008.4309 E_long = -31662.5817 Press = -1124.8593 -Volume = 11007.5408 ----------------- Step 1955000 ----- CPU = 21465.4256 (sec) ---------------- -TotEng = -3322.0777 KinEng = 668.3289 Temp = 309.6830 -PotEng = -3990.4066 E_bond = 0.7167 E_angle = 4.7117 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.5990 -E_coul = 26876.9239 E_long = -31663.3579 Press = 612.5248 -Volume = 10967.9098 ----------------- Step 1960000 ----- CPU = 21520.7938 (sec) ---------------- -TotEng = -3309.2113 KinEng = 656.1540 Temp = 304.0416 -PotEng = -3965.3653 E_bond = 1.0790 E_angle = 1.1433 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.6968 -E_coul = 26924.3268 E_long = -31663.6113 Press = 172.1668 -Volume = 11090.8842 ----------------- Step 1965000 ----- CPU = 21576.5632 (sec) ---------------- -TotEng = -3286.0807 KinEng = 681.2442 Temp = 315.6676 -PotEng = -3967.3250 E_bond = 1.1179 E_angle = 2.3449 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.7612 -E_coul = 26926.5623 E_long = -31665.1112 Press = 860.9468 -Volume = 10542.8407 ----------------- Step 1970000 ----- CPU = 21631.8372 (sec) ---------------- -TotEng = -3201.5711 KinEng = 674.6630 Temp = 312.6180 -PotEng = -3876.2341 E_bond = 0.3835 E_angle = 3.7961 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.4928 -E_coul = 27053.3884 E_long = -31660.2949 Press = -34.4229 -Volume = 11028.3727 ----------------- Step 1975000 ----- CPU = 21686.2616 (sec) ---------------- -TotEng = -3341.2522 KinEng = 620.8443 Temp = 287.6801 -PotEng = -3962.0965 E_bond = 0.4086 E_angle = 3.3545 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.6069 -E_coul = 26981.5227 E_long = -31661.9892 Press = -786.5663 -Volume = 10967.9502 ----------------- Step 1980000 ----- CPU = 21741.1863 (sec) ---------------- -TotEng = -3356.9101 KinEng = 653.1698 Temp = 302.6588 -PotEng = -4010.0799 E_bond = 2.7772 E_angle = 1.4362 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.8995 -E_coul = 26884.4380 E_long = -31667.6308 Press = -416.6091 -Volume = 11050.0587 ----------------- Step 1985000 ----- CPU = 21798.2238 (sec) ---------------- -TotEng = -3357.1642 KinEng = 647.9748 Temp = 300.2515 -PotEng = -4005.1389 E_bond = 1.4281 E_angle = 3.3403 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.7547 -E_coul = 26893.4688 E_long = -31665.1309 Press = 186.5038 -Volume = 10707.2452 ----------------- Step 1990000 ----- CPU = 21853.9952 (sec) ---------------- -TotEng = -3380.8066 KinEng = 627.8377 Temp = 290.9206 -PotEng = -4008.6443 E_bond = 0.7221 E_angle = 3.1707 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.9034 -E_coul = 26919.1039 E_long = -31665.5444 Press = -1068.4474 -Volume = 11026.7485 ----------------- Step 1995000 ----- CPU = 21909.4965 (sec) ---------------- -TotEng = -3329.7316 KinEng = 637.6888 Temp = 295.4853 -PotEng = -3967.4204 E_bond = 1.1799 E_angle = 2.0628 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.8259 -E_coul = 26970.1476 E_long = -31664.6365 Press = -224.8194 -Volume = 10812.1309 -adapt lambda = 0 q1 = -0 q2 = 0 ----------------- Step 2000000 ----- CPU = 21964.7311 (sec) ---------------- -TotEng = -3336.7667 KinEng = 618.0878 Temp = 286.4028 -PotEng = -3954.8545 E_bond = 1.0415 E_angle = 2.3742 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.4424 -E_coul = 26935.2999 E_long = -31666.0124 Press = -137.5629 -Volume = 11143.2691 -Loop time of 21964.7 on 8 procs for 2000000 steps with 1085 atoms +Per MPI rank memory allocation (min/avg/max) = 12.16 | 12.17 | 12.18 Mbytes +Step TotEng KinEng PotEng E_vdwl E_coul E_long Temp Press Density v_lambda v_q1 v_q2 + 0 -3294.6922 648.37071 -3943.0629 689.04498 27082.786 -31717.062 300.435 -1136.6197 0.98149922 1 -0.24 0.06 + 5000 -3300.0855 688.75259 -3988.8381 720.09187 27007.194 -31718.806 319.14672 -490.2005 0.99596885 0.9975 -0.2394 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1895000 -3301.6893 646.54019 -3948.2295 755.23573 27006.885 -31712.598 299.58679 376.14539 1.0048319 0.0525 -0.0126 0.00315 + 1900000 -3311.333 679.67795 -3991.011 789.29593 26931.648 -31715.122 314.9418 1037.345 1.0008807 0.05 -0.012 0.003 + 1905000 -3272.5003 668.40254 -3940.9029 718.08609 27055.948 -31716.781 309.71713 -286.48891 0.9881103 0.0475 -0.0114 0.00285 + 1910000 -3316.0584 632.02506 -3948.0835 717.60788 27049.658 -31715.89 292.86092 -677.83531 0.97723045 0.045 -0.0108 0.0027 + 1915000 -3290.6575 648.69049 -3939.348 758.99479 27016.633 -31716.858 300.58317 246.76601 0.96014992 0.0425 -0.0102 0.00255 + 1920000 -3337.0208 654.36708 -3991.3879 778.3941 26944.246 -31716.56 303.21353 139.89699 0.97481392 0.04 -0.0096 0.0024 + 1925000 -3308.835 651.31942 -3960.1544 747.1061 27005.987 -31715.946 301.80134 198.017 1.0050256 0.0375 -0.009 0.00225 + 1930000 -3267.2823 650.37412 -3917.6564 687.99454 27106.599 -31714.928 301.36332 -1038.4201 1.0011545 0.035 -0.0084 0.0021 + 1935000 -3236.5517 660.79742 -3897.3492 735.17944 27080.865 -31714.98 306.19315 447.84091 0.98014234 0.0325 -0.0078 0.00195 + 1940000 -3302.0749 666.44585 -3968.5207 714.39673 27032.752 -31716.425 308.81046 -473.87926 0.99447376 0.03 -0.0072 0.0018 + 1945000 -3289.2027 649.86308 -3939.0658 768.49924 27007.675 -31717.121 301.12651 762.21746 0.99009954 0.0275 -0.0066 0.00165 + 1950000 -3302.329 674.76941 -3977.0984 747.09562 26989.466 -31715.313 312.66734 54.832799 0.98726677 0.025 -0.006 0.0015 + 1955000 -3374.3031 630.83296 -4005.136 748.81361 26958.785 -31714.835 292.30855 -55.126833 1.0060118 0.0225 -0.0054 0.00135 + 1960000 -3310.8401 650.42767 -3961.2678 698.49943 27052.7 -31715.642 301.38813 -934.48079 0.99288724 0.02 -0.0048 0.0012 + 1965000 -3322.5064 642.37053 -3964.8769 716.05096 27034.95 -31717.88 297.6547 -665.83966 0.99509011 0.0175 -0.0042 0.00105 + 1970000 -3342.4338 651.08011 -3993.5139 736.17906 26984.325 -31715.44 301.69045 -270.5898 1.0014792 0.015 -0.0036 0.0009 + 1975000 -3214.2892 674.99303 -3889.2823 709.11194 27114.071 -31714.739 312.77096 -484.54747 0.97382166 0.0125 -0.003 0.00075 + 1980000 -3295.588 655.21711 -3950.8051 774.69267 26985.789 -31714.898 303.60741 87.748457 0.97621381 0.01 -0.0024 0.0006 + 1985000 -3294.657 629.82765 -3924.4846 768.55597 27021.837 -31717.283 291.84272 954.88617 1.0050703 0.0075 -0.0018 0.00045 + 1990000 -3257.912 660.54527 -3918.4573 722.75762 27072.838 -31716.199 306.07631 -423.44025 0.97598965 0.005 -0.0012 0.0003 + 1995000 -3329.3158 619.57927 -3948.8951 741.75692 27023.601 -31715.502 287.09393 82.743609 0.98909553 0.0025 -0.0006 0.00015 + 2000000 -3319.1334 640.84972 -3959.9831 743.80101 27008.342 -31715.397 296.95 -195.97682 0.9873309 0 -0 0 +Loop time of 14386.5 on 12 procs for 2000000 steps with 1085 atoms -Performance: 7.867 ns/day, 3.051 hours/ns, 91.055 timesteps/s -98.0% CPU use with 8 MPI tasks x 1 OpenMP threads +Performance: 12.011 ns/day, 1.998 hours/ns, 139.019 timesteps/s +97.0% CPU use with 12 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 14279 | 16153 | 17880 | 910.9 | 73.54 -Bond | 2.5347 | 2.8059 | 3.1082 | 13.0 | 0.01 -Kspace | 2140.8 | 3870.9 | 5745.9 |1862.1 | 17.62 -Neigh | 338.44 | 338.55 | 338.71 | 0.5 | 1.54 -Comm | 554.75 | 576.97 | 653.89 | 126.3 | 2.63 -Output | 0.099457 | 0.10079 | 0.1098 | 1.1 | 0.00 -Modify | 670.55 | 896.25 | 944.22 | 287.8 | 4.08 -Other | | 126.4 | | | 0.58 +Pair | 8939.1 | 9597.8 | 10349 | 389.2 | 66.71 +Bond | 1.9775 | 2.2715 | 2.7731 | 13.6 | 0.02 +Kspace | 2301.1 | 3048.8 | 3700.5 | 686.9 | 21.19 +Neigh | 203.77 | 204.32 | 204.78 | 2.4 | 1.42 +Comm | 578.49 | 636.33 | 664.79 | 122.0 | 4.42 +Output | 0.088503 | 0.089486 | 0.096517 | 0.7 | 0.00 +Modify | 626.56 | 700.4 | 854.45 | 325.4 | 4.87 +Other | | 196.4 | | | 1.37 -Nlocal: 135.625 ave 147 max 129 min -Histogram: 2 1 1 1 0 2 0 0 0 1 -Nghost: 4325.00 ave 4397 max 4285 min -Histogram: 2 1 0 2 1 1 0 0 0 1 -Neighs: 1.25000 ave 7 max 0 min -Histogram: 6 0 0 0 1 0 0 0 0 1 +Nlocal: 90.4167 ave 102 max 80 min +Histogram: 1 2 0 3 0 2 1 1 1 1 +Nghost: 3928.08 ave 3982 max 3886 min +Histogram: 2 1 2 1 1 1 2 0 0 2 +Neighs: 0.833333 ave 9 max 0 min +Histogram: 10 1 0 0 0 0 0 0 0 1 Total # of neighbors = 10 Ave neighs/atom = 0.0092165899 Ave special neighs/atom = 2.0092166 -Neighbor list builds = 80625 +Neighbor list builds = 80758 Dangerous builds = 0 unfix ADAPT +# we don't want to evaluate the forward difference on the last point (lambda < 0) +# so we simulate at 0.002 and perturb to 0.0 variable lambda equal 0.002 pair_coeff 1 3 lj/cut/tip4p/long/soft 0.1036 3.3279 ${lambda} # C4H Ow pair_coeff 1 3 lj/cut/tip4p/long/soft 0.1036 3.3279 0.002 @@ -2817,13 +690,13 @@ run 100000 PPPM initialization ... extracting TIP4P info from pair style using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339) - G vector (1/distance) = 0.2852746 + G vector (1/distance) = 0.28572351 grid = 15 15 15 stencil order = 5 - estimated absolute RMS force accuracy = 0.014795825 - estimated relative force accuracy = 4.4557189e-05 + estimated absolute RMS force accuracy = 0.014544297 + estimated relative force accuracy = 4.3799718e-05 using double precision FFTW3 - 3d grid and FFT values/proc = 2744 512 + 3d grid and FFT values/proc = 2352 450 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 @@ -2846,163 +719,57 @@ Neighbor list info ... pair build: half/bin/newton stencil: half/bin/3d/newton bin: standard -adapt lambda = 0.002 q1 = -0.00048 q2 = 0.00012 -Per MPI rank memory allocation (min/avg/max) = 12.26 | 12.27 | 12.28 Mbytes ----------------- Step 2000000 ----- CPU = 0.0000 (sec) ---------------- -TotEng = -3336.9068 KinEng = 618.0878 Temp = 286.4028 -PotEng = -3954.9947 E_bond = 1.0415 E_angle = 2.3742 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.3043 -E_coul = 26954.1627 E_long = -31684.8773 Press = -162.9194 -Volume = 11143.2691 ----------------- Step 2005000 ----- CPU = 51.5141 (sec) ---------------- -TotEng = -3278.7513 KinEng = 661.6356 Temp = 306.5815 -PotEng = -3940.3868 E_bond = 1.1592 E_angle = 4.9466 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.2430 -E_coul = 26976.8807 E_long = -31683.6163 Press = 917.8655 -Volume = 10767.8354 ----------------- Step 2010000 ----- CPU = 102.5418 (sec) ---------------- -TotEng = -3272.8067 KinEng = 695.4629 Temp = 322.2561 -PotEng = -3968.2696 E_bond = 2.2827 E_angle = 2.7321 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.1227 -E_coul = 26989.2795 E_long = -31684.6866 Press = -261.2774 -Volume = 11035.8731 ----------------- Step 2015000 ----- CPU = 154.1130 (sec) ---------------- -TotEng = -3329.9196 KinEng = 641.3813 Temp = 297.1963 -PotEng = -3971.3009 E_bond = 0.2282 E_angle = 2.6924 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.9862 -E_coul = 26979.6401 E_long = -31682.8479 Press = -617.0706 -Volume = 10985.6722 ----------------- Step 2020000 ----- CPU = 206.2874 (sec) ---------------- -TotEng = -3350.0914 KinEng = 642.0038 Temp = 297.4848 -PotEng = -3992.0952 E_bond = 0.3854 E_angle = 1.9935 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.5639 -E_coul = 26891.7118 E_long = -31683.7499 Press = 1008.1989 -Volume = 10698.5120 ----------------- Step 2025000 ----- CPU = 261.1340 (sec) ---------------- -TotEng = -3355.9516 KinEng = 655.4873 Temp = 303.7326 -PotEng = -4011.4389 E_bond = 0.2986 E_angle = 3.3414 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 831.4469 -E_coul = 26837.2389 E_long = -31683.7647 Press = 1221.1857 -Volume = 10951.0712 ----------------- Step 2030000 ----- CPU = 316.9698 (sec) ---------------- -TotEng = -3308.7873 KinEng = 633.7997 Temp = 293.6832 -PotEng = -3942.5870 E_bond = 0.8184 E_angle = 4.9599 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.9578 -E_coul = 26954.9926 E_long = -31681.3157 Press = 492.8836 -Volume = 11115.5825 ----------------- Step 2035000 ----- CPU = 372.8536 (sec) ---------------- -TotEng = -3329.3742 KinEng = 655.5178 Temp = 303.7467 -PotEng = -3984.8920 E_bond = 0.3887 E_angle = 1.8486 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.4747 -E_coul = 26960.7726 E_long = -31684.3766 Press = -644.9853 -Volume = 10982.9001 ----------------- Step 2040000 ----- CPU = 428.5986 (sec) ---------------- -TotEng = -3359.0034 KinEng = 614.6847 Temp = 284.8259 -PotEng = -3973.6880 E_bond = 0.8163 E_angle = 4.9766 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.7090 -E_coul = 26932.5890 E_long = -31682.7788 Press = 484.0745 -Volume = 10917.5151 ----------------- Step 2045000 ----- CPU = 484.1162 (sec) ---------------- -TotEng = -3331.2004 KinEng = 660.7385 Temp = 306.1658 -PotEng = -3991.9389 E_bond = 0.5272 E_angle = 2.7331 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.6071 -E_coul = 26905.3279 E_long = -31685.1342 Press = 448.8707 -Volume = 10925.7186 ----------------- Step 2050000 ----- CPU = 540.0024 (sec) ---------------- -TotEng = -3295.4499 KinEng = 670.2465 Temp = 310.5716 -PotEng = -3965.6965 E_bond = 0.9801 E_angle = 2.5627 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.7794 -E_coul = 26963.4476 E_long = -31683.4662 Press = 83.7800 -Volume = 10931.6003 ----------------- Step 2055000 ----- CPU = 594.8024 (sec) ---------------- -TotEng = -3342.1756 KinEng = 657.8611 Temp = 304.8326 -PotEng = -4000.0367 E_bond = 3.7519 E_angle = 1.5147 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.6598 -E_coul = 26948.1088 E_long = -31685.0720 Press = -862.8963 -Volume = 10810.9191 ----------------- Step 2060000 ----- CPU = 651.8083 (sec) ---------------- -TotEng = -3333.4929 KinEng = 667.8716 Temp = 309.4711 -PotEng = -4001.3645 E_bond = 0.9036 E_angle = 3.4591 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 812.2752 -E_coul = 26862.7171 E_long = -31680.7194 Press = 833.6481 -Volume = 10834.7651 ----------------- Step 2065000 ----- CPU = 709.1562 (sec) ---------------- -TotEng = -3400.2503 KinEng = 600.0759 Temp = 278.0567 -PotEng = -4000.3262 E_bond = 0.4703 E_angle = 4.0575 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.7683 -E_coul = 26948.5307 E_long = -31685.1529 Press = -609.3504 -Volume = 10877.4508 ----------------- Step 2070000 ----- CPU = 765.3239 (sec) ---------------- -TotEng = -3266.2786 KinEng = 638.7385 Temp = 295.9717 -PotEng = -3905.0171 E_bond = 0.5838 E_angle = 4.2752 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.9952 -E_coul = 27032.0299 E_long = -31679.9013 Press = 401.4291 -Volume = 10878.1390 ----------------- Step 2075000 ----- CPU = 819.5152 (sec) ---------------- -TotEng = -3281.5573 KinEng = 635.4862 Temp = 294.4647 -PotEng = -3917.0435 E_bond = 1.3144 E_angle = 2.2451 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.7358 -E_coul = 27018.9413 E_long = -31684.2801 Press = 442.4511 -Volume = 10885.0901 ----------------- Step 2080000 ----- CPU = 873.2274 (sec) ---------------- -TotEng = -3310.8614 KinEng = 681.4130 Temp = 315.7458 -PotEng = -3992.2744 E_bond = 1.7451 E_angle = 1.6718 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.3973 -E_coul = 26897.7111 E_long = -31686.7997 Press = 1160.8678 -Volume = 10755.4855 ----------------- Step 2085000 ----- CPU = 929.0727 (sec) ---------------- -TotEng = -3374.2837 KinEng = 617.2640 Temp = 286.0211 -PotEng = -3991.5477 E_bond = 0.6708 E_angle = 1.5283 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.1531 -E_coul = 26971.4833 E_long = -31684.3831 Press = -552.3824 -Volume = 10709.3412 ----------------- Step 2090000 ----- CPU = 985.8244 (sec) ---------------- -TotEng = -3352.2107 KinEng = 631.5205 Temp = 292.6271 -PotEng = -3983.7313 E_bond = 3.5282 E_angle = 1.9075 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.8526 -E_coul = 26962.0175 E_long = -31684.0371 Press = -954.2491 -Volume = 10942.6624 ----------------- Step 2095000 ----- CPU = 1041.4175 (sec) ---------------- -TotEng = -3251.4050 KinEng = 642.8790 Temp = 297.8903 -PotEng = -3894.2840 E_bond = 0.2373 E_angle = 2.9757 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.8381 -E_coul = 27081.4269 E_long = -31680.7620 Press = -219.3154 -Volume = 10929.9387 -adapt lambda = 0.002 q1 = -0.00048 q2 = 0.00012 ----------------- Step 2100000 ----- CPU = 1097.1460 (sec) ---------------- -TotEng = -3301.3883 KinEng = 663.3629 Temp = 307.3819 -PotEng = -3964.7512 E_bond = 0.2515 E_angle = 2.9146 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.6339 -E_coul = 26923.2390 E_long = -31683.7902 Press = 539.1404 -Volume = 11227.0792 -Loop time of 1097.15 on 8 procs for 100000 steps with 1085 atoms +Per MPI rank memory allocation (min/avg/max) = 12.16 | 12.17 | 12.19 Mbytes +Step TotEng KinEng PotEng E_vdwl E_coul E_long Temp Press Density v_lambda v_q1 v_q2 + 2000000 -3319.1328 640.84972 -3959.9825 743.79732 27025.601 -31732.651 296.95 -153.27227 0.9873309 0.002 -0.00048 0.00012 + 2005000 -3283.8996 685.33413 -3969.2337 764.928 26993.84 -31730.689 317.5627 225.99264 0.97794586 0.002 -0.00048 0.00012 + 2010000 -3227.9075 692.45046 -3920.3579 798.82986 27008.309 -31729.352 320.86019 1561.2012 0.99509268 0.002 -0.00048 0.00012 + 2015000 -3255.238 668.8117 -3924.0497 753.37151 27054.962 -31734.297 309.90672 407.50637 0.99083174 0.002 -0.00048 0.00012 + 2020000 -3340.1741 625.58467 -3965.7587 710.42424 27052.685 -31731.31 289.87665 -979.40495 0.98006179 0.002 -0.00048 0.00012 + 2025000 -3350.103 639.39311 -3989.4961 744.84072 26996.29 -31733.423 296.27505 -296.42087 0.99515417 0.002 -0.00048 0.00012 + 2030000 -3288.7885 657.77484 -3946.5633 753.00498 27027.542 -31729.781 304.79258 264.89611 0.9951047 0.002 -0.00048 0.00012 + 2035000 -3261.5263 667.85244 -3929.3787 719.06031 27082.814 -31733.01 309.46223 -280.77376 0.98490386 0.002 -0.00048 0.00012 + 2040000 -3316.5843 633.08448 -3949.6688 767.42405 27013.876 -31733.03 293.35183 816.43931 1.0050073 0.002 -0.00048 0.00012 + 2045000 -3352.3827 636.19373 -3988.5764 730.4996 27013.807 -31734.426 294.79256 -543.47035 0.98951055 0.002 -0.00048 0.00012 + 2050000 -3238.0335 658.23704 -3896.2705 653.08945 27184.713 -31736.008 305.00675 -1029.0772 0.9934289 0.002 -0.00048 0.00012 + 2055000 -3274.7515 657.54245 -3932.2939 737.73204 27060.292 -31732.359 304.6849 -195.91627 0.9670004 0.002 -0.00048 0.00012 + 2060000 -3371.8161 616.58527 -3988.4014 794.03472 26948.692 -31733.986 285.7066 639.16124 0.98880156 0.002 -0.00048 0.00012 + 2065000 -3298.1579 639.17893 -3937.3369 712.31161 27080.323 -31732.063 296.17581 -732.97393 0.97558207 0.002 -0.00048 0.00012 + 2070000 -3282.1355 637.68976 -3919.8253 659.11964 27150.124 -31731.592 295.48577 -1430.5926 0.98912072 0.002 -0.00048 0.00012 + 2075000 -3323.0139 645.70249 -3968.7164 671.66928 27088.865 -31730.74 299.19863 -1462.3479 0.99867179 0.002 -0.00048 0.00012 + 2080000 -3335.7423 628.95934 -3964.7016 753.12081 27012.893 -31732.278 291.44036 148.03744 1.0018533 0.002 -0.00048 0.00012 + 2085000 -3288.8582 643.18974 -3932.0479 756.71452 27039.719 -31730.657 298.03429 704.64446 1.0067855 0.002 -0.00048 0.00012 + 2090000 -3329.7017 657.07256 -3986.7743 756.24602 26987.371 -31731.456 304.46717 624.24229 1.0321373 0.002 -0.00048 0.00012 + 2095000 -3326.2775 602.99404 -3929.2715 749.8592 27051.296 -31732.523 279.40885 21.760593 0.97296422 0.002 -0.00048 0.00012 + 2100000 -3274.713 637.87108 -3912.5841 732.65727 27083.78 -31732.17 295.56979 240.14235 1.0031674 0.002 -0.00048 0.00012 +Loop time of 725.602 on 12 procs for 100000 steps with 1085 atoms -Performance: 7.875 ns/day, 3.048 hours/ns, 91.146 timesteps/s -98.0% CPU use with 8 MPI tasks x 1 OpenMP threads +Performance: 11.907 ns/day, 2.016 hours/ns, 137.817 timesteps/s +97.0% CPU use with 12 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 733.25 | 814.2 | 902.9 | 193.3 | 74.21 -Bond | 0.12474 | 0.12794 | 0.13168 | 0.6 | 0.01 -Kspace | 98.696 | 187.48 | 268.5 | 403.0 | 17.09 -Neigh | 16.805 | 16.808 | 16.814 | 0.1 | 1.53 -Comm | 26.951 | 28.07 | 31.917 | 28.7 | 2.56 -Output | 0.0048921 | 0.004953 | 0.0053598 | 0.2 | 0.00 -Modify | 32.993 | 44.356 | 46.787 | 65.1 | 4.04 -Other | | 6.093 | | | 0.56 +Pair | 462 | 493.8 | 523.25 | 84.9 | 68.05 +Bond | 0.1041 | 0.11809 | 0.14113 | 2.9 | 0.02 +Kspace | 114.69 | 143.72 | 174.97 | 155.9 | 19.81 +Neigh | 10.303 | 10.323 | 10.344 | 0.4 | 1.42 +Comm | 28.859 | 32.028 | 33.623 | 28.9 | 4.41 +Output | 0.004334 | 0.0043786 | 0.004731 | 0.2 | 0.00 +Modify | 31.512 | 35.46 | 43.609 | 76.4 | 4.89 +Other | | 10.15 | | | 1.40 -Nlocal: 135.625 ave 148 max 118 min -Histogram: 1 0 0 0 1 2 0 2 1 1 -Nghost: 4234.00 ave 4342 max 4148 min -Histogram: 1 1 0 2 1 1 0 1 0 1 -Neighs: 1.25000 ave 7 max 0 min -Histogram: 6 0 0 0 1 0 0 0 0 1 +Nlocal: 90.4167 ave 100 max 74 min +Histogram: 1 0 1 0 1 2 0 3 2 2 +Nghost: 3965.08 ave 4046 max 3914 min +Histogram: 2 1 1 2 4 0 0 1 0 1 +Neighs: 0.833333 ave 10 max 0 min +Histogram: 11 0 0 0 0 0 0 0 0 1 Total # of neighbors = 10 Ave neighs/atom = 0.0092165899 Ave special neighs/atom = 2.0092166 -Neighbor list builds = 4016 +Neighbor list builds = 4040 Dangerous builds = 0 # write_restart restart.*.lmp @@ -3011,13 +778,13 @@ System init for write_data ... PPPM initialization ... extracting TIP4P info from pair style using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339) - G vector (1/distance) = 0.28507733 + G vector (1/distance) = 0.28614108 grid = 15 15 15 stencil order = 5 - estimated absolute RMS force accuracy = 0.014907585 - estimated relative force accuracy = 4.4893749e-05 + estimated absolute RMS force accuracy = 0.01431379 + estimated relative force accuracy = 4.3105553e-05 using double precision FFTW3 - 3d grid and FFT values/proc = 2744 512 + 3d grid and FFT values/proc = 2352 450 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 @@ -3040,4 +807,4 @@ Neighbor list info ... pair build: half/bin/newton stencil: half/bin/3d/newton bin: standard -Total wall time: 6:40:07 +Total wall time: 4:23:20 diff --git a/examples/USER/fep/CH4hyd/fep01/fep01.fep b/examples/USER/fep/CH4hyd/fep01/fep01.fep index 048c3040c8..93760522c4 100644 --- a/examples/USER/fep/CH4hyd/fep01/fep01.fep +++ b/examples/USER/fep/CH4hyd/fep01/fep01.fep @@ -1,22 +1,22 @@ # Time-averaged data for fix FEP -# TimeStep c_FEP[1] c_FEP[2] -100000 0.0861965 0.869702 -200000 0.270598 0.646009 -300000 0.429399 0.513908 -400000 0.647082 0.389737 -500000 0.848196 0.337273 -600000 0.982763 0.356653 -700000 0.475609 0.599136 -800000 0.30114 0.74076 -900000 0.210652 0.802572 -1000000 0.0847226 0.941626 -1100000 0.0806783 0.943101 -1200000 0.00877851 1.03149 -1300000 -0.00283673 1.04327 -1400000 -0.0392469 1.0985 -1500000 -0.0544181 1.12144 -1600000 -0.083926 1.16893 -1700000 -0.0927886 1.1812 -1800000 -0.112133 1.21755 -1900000 -0.13743 1.26516 -2000000 -0.152623 1.29572 +# TimeStep c_FEP[1] c_FEP[2] c_FEP[3] +100000 0.0924139 9400.63 10924.6 +200000 0.24007 7502.01 10933.6 +300000 0.444164 5573.73 10941 +400000 0.72462 3736.66 10967.3 +500000 0.750033 4691.89 10954.7 +600000 0.642574 5400.68 10991.8 +700000 0.43362 7126.12 10974.7 +800000 0.339885 7618.73 10966.1 +900000 0.16755 9358.12 10977.1 +1000000 0.0774989 10563.7 11016.4 +1100000 0.0678746 10493.2 10967.1 +1200000 -0.00129942 11479.7 10995.5 +1300000 -0.0193415 11762.7 10996.7 +1400000 -0.0271895 11872.4 10995.1 +1500000 -0.0533096 12288.7 10985.2 +1600000 -0.0785828 12759.6 10999.8 +1700000 -0.0930725 13034 11026.1 +1800000 -0.115192 13431.8 10994.5 +1900000 -0.138539 13934.9 10998.2 +2000000 -0.162228 14431.7 10965 diff --git a/examples/USER/fep/CH4hyd/fep01/in.fep01.lmp b/examples/USER/fep/CH4hyd/fep01/in.fep01.lmp index fb360ca78b..c8818a5547 100644 --- a/examples/USER/fep/CH4hyd/fep01/in.fep01.lmp +++ b/examples/USER/fep/CH4hyd/fep01/in.fep01.lmp @@ -41,7 +41,7 @@ timestep 1.0 velocity all create ${TK} 12345 -thermo_style multi +thermo_style custom step etotal ke pe evdwl ecoul elong temp press density thermo 5000 fix TPSTAT all npt temp ${TK} ${TK} 100 iso ${PBAR} ${PBAR} 1000 @@ -49,6 +49,7 @@ fix TPSTAT all npt temp ${TK} ${TK} 100 iso ${PBAR} ${PBAR} 1000 set type 1*2 charge 0.0 run 100000 + reset_timestep 0 variable lambda equal ramp(0.0,1.0) @@ -61,7 +62,7 @@ fix ADAPT all adapt/fep 100000 & atom charge 2 v_q2 & after yes -fix PRINT all print 100000 "adapt lambda = ${lambda} q1 = ${q1} q2 = ${q2}" +thermo_style custom step etotal ke pe evdwl ecoul elong temp press density v_lambda v_q1 v_q2 variable dlambda equal 0.05 variable dq1 equal -0.24*v_dlambda @@ -70,11 +71,12 @@ variable dq2 equal 0.06*v_dlambda compute FEP all fep ${TK} & pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_dlambda & atom charge 1 v_dq1 & - atom charge 2 v_dq2 + atom charge 2 v_dq2 & + volume yes -fix FEP all ave/time 20 4000 100000 c_FEP[1] c_FEP[2] file fep01.fep +fix FEP all ave/time 20 4000 100000 c_FEP[*] file fep01.fep -dump TRAJ all custom 20000 dump.lammpstrj id mol type element x y z ix iy iz +dump TRAJ all custom 20000 dump.lammpstrj id mol type element xu yu zu dump_modify TRAJ element C H O H run 2000000 diff --git a/examples/USER/fep/CH4hyd/fep01/log.lammps b/examples/USER/fep/CH4hyd/fep01/log.lammps index 6b6ef8d79b..47828c18d6 100644 --- a/examples/USER/fep/CH4hyd/fep01/log.lammps +++ b/examples/USER/fep/CH4hyd/fep01/log.lammps @@ -1,4 +1,4 @@ -LAMMPS (24 Dec 2020) +LAMMPS (29 Oct 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/lammps/src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # created by fftool @@ -17,7 +17,7 @@ special_bonds lj/coul 0.0 0.0 0.5 read_data data.lmp Reading data file ... orthogonal box = (-13.443762 -13.443762 -13.443762) to (13.443762 13.443762 13.443762) - 2 by 2 by 2 MPI processor grid + 2 by 2 by 3 MPI processor grid reading atoms ... 1085 atoms scanning bonds ... @@ -35,8 +35,8 @@ Finding 1-2 1-3 1-4 neighbors ... 3 = max # of 1-3 neighbors 3 = max # of 1-4 neighbors 4 = max # of special neighbors - special bonds CPU = 0.000 seconds - read_data CPU = 0.011 seconds + special bonds CPU = 0.001 seconds + read_data CPU = 0.015 seconds pair_style hybrid lj/cut/coul/long 10.0 10.0 lj/cut/tip4p/long/soft 3 4 2 2 0.125 1 0.5 10.0 10.0 10.0 pair_modify tail no @@ -62,7 +62,7 @@ fix SHAKE all shake 0.0001 20 0 b 2 a 2 0 = # of size 3 clusters 0 = # of size 4 clusters 360 = # of frozen angles - find clusters CPU = 0.000 seconds + find clusters CPU = 0.001 seconds neighbor 2.0 bin @@ -71,7 +71,7 @@ timestep 1.0 velocity all create ${TK} 12345 velocity all create 300 12345 -thermo_style multi +thermo_style custom step etotal ke pe evdwl ecoul elong temp press density thermo 5000 fix TPSTAT all npt temp ${TK} ${TK} 100 iso ${PBAR} ${PBAR} 1000 @@ -94,7 +94,7 @@ PPPM initialization ... estimated absolute RMS force accuracy = 0.025869595 estimated relative force accuracy = 7.7905518e-05 using double precision FFTW3 - 3d grid and FFT values/proc = 2744 512 + 3d grid and FFT values/proc = 2352 450 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 @@ -117,162 +117,59 @@ Neighbor list info ... pair build: half/bin/newton stencil: half/bin/3d/newton bin: standard -Per MPI rank memory allocation (min/avg/max) = 10.96 | 10.97 | 10.97 Mbytes ----------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- -TotEng = 548.4916 KinEng = 647.4319 Temp = 300.0000 -PotEng = -98.9403 E_bond = 0.0000 E_angle = 0.1685 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -203.1677 -E_coul = 29916.9431 E_long = -29812.8842 Press = 792.6065 -Volume = 19438.0383 ----------------- Step 5000 ----- CPU = 42.5908 (sec) ---------------- -TotEng = -3314.0645 KinEng = 611.3437 Temp = 283.2778 -PotEng = -3925.4082 E_bond = 0.2221 E_angle = 0.2438 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.9792 -E_coul = 25387.0312 E_long = -30013.8845 Press = -671.4789 -Volume = 10856.4008 ----------------- Step 10000 ----- CPU = 93.8481 (sec) ---------------- -TotEng = -3299.2395 KinEng = 633.8438 Temp = 293.7037 -PotEng = -3933.0832 E_bond = 0.2253 E_angle = 0.2946 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 680.8831 -E_coul = 25396.8336 E_long = -30011.3198 Press = -605.7667 -Volume = 10812.3496 ----------------- Step 15000 ----- CPU = 144.9134 (sec) ---------------- -TotEng = -3321.8779 KinEng = 668.6068 Temp = 309.8118 -PotEng = -3990.4847 E_bond = 0.1794 E_angle = 0.2650 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.3592 -E_coul = 25312.2988 E_long = -30012.5870 Press = -845.8402 -Volume = 10963.3229 ----------------- Step 20000 ----- CPU = 196.6093 (sec) ---------------- -TotEng = -3276.0162 KinEng = 649.0767 Temp = 300.7621 -PotEng = -3925.0930 E_bond = 0.0809 E_angle = 0.3192 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.0542 -E_coul = 25313.5195 E_long = -30010.0668 Press = 741.1012 -Volume = 11024.3127 ----------------- Step 25000 ----- CPU = 248.1305 (sec) ---------------- -TotEng = -3364.4797 KinEng = 630.8591 Temp = 292.3207 -PotEng = -3995.3389 E_bond = 0.0179 E_angle = 0.2554 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 822.9592 -E_coul = 25190.1746 E_long = -30008.7460 Press = 996.8808 -Volume = 10905.1553 ----------------- Step 30000 ----- CPU = 299.2356 (sec) ---------------- -TotEng = -3282.6564 KinEng = 640.1877 Temp = 296.6432 -PotEng = -3922.8441 E_bond = 0.1565 E_angle = 0.4107 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.6937 -E_coul = 25383.1795 E_long = -30012.2845 Press = -719.8292 -Volume = 10935.6966 ----------------- Step 35000 ----- CPU = 349.0287 (sec) ---------------- -TotEng = -3265.0452 KinEng = 675.0206 Temp = 312.7837 -PotEng = -3940.0658 E_bond = 0.2165 E_angle = 0.4339 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.5706 -E_coul = 25292.2514 E_long = -30012.5381 Press = 1110.3810 -Volume = 10819.5744 ----------------- Step 40000 ----- CPU = 400.4237 (sec) ---------------- -TotEng = -3335.4605 KinEng = 638.3628 Temp = 295.7977 -PotEng = -3973.8234 E_bond = 0.1046 E_angle = 0.2836 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.4357 -E_coul = 25297.4164 E_long = -30009.0637 Press = -347.1075 -Volume = 10945.3628 ----------------- Step 45000 ----- CPU = 452.4288 (sec) ---------------- -TotEng = -3323.2034 KinEng = 652.9694 Temp = 302.5659 -PotEng = -3976.1727 E_bond = 0.0186 E_angle = 0.2332 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.8067 -E_coul = 25264.9041 E_long = -30014.1353 Press = -104.0647 -Volume = 11316.2451 ----------------- Step 50000 ----- CPU = 503.4795 (sec) ---------------- -TotEng = -3252.1742 KinEng = 676.2375 Temp = 313.3476 -PotEng = -3928.4116 E_bond = 0.1586 E_angle = 0.2369 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.7954 -E_coul = 25377.5133 E_long = -30011.1158 Press = -161.0926 -Volume = 10651.9930 ----------------- Step 55000 ----- CPU = 553.8930 (sec) ---------------- -TotEng = -3281.0353 KinEng = 645.9966 Temp = 299.3349 -PotEng = -3927.0318 E_bond = 0.2251 E_angle = 0.2614 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.4594 -E_coul = 25372.3610 E_long = -30012.3387 Press = -307.8491 -Volume = 10925.1973 ----------------- Step 60000 ----- CPU = 604.9920 (sec) ---------------- -TotEng = -3316.8027 KinEng = 650.4980 Temp = 301.4207 -PotEng = -3967.3008 E_bond = 0.2844 E_angle = 0.2273 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.9941 -E_coul = 25303.4579 E_long = -30010.2645 Press = 102.4601 -Volume = 10708.8364 ----------------- Step 65000 ----- CPU = 655.7252 (sec) ---------------- -TotEng = -3312.9958 KinEng = 638.6340 Temp = 295.9233 -PotEng = -3951.6299 E_bond = 0.0895 E_angle = 0.2863 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.6385 -E_coul = 25334.4552 E_long = -30013.0994 Press = -175.0932 -Volume = 10883.3609 ----------------- Step 70000 ----- CPU = 706.2585 (sec) ---------------- -TotEng = -3286.1177 KinEng = 646.9532 Temp = 299.7782 -PotEng = -3933.0709 E_bond = 0.0072 E_angle = 0.3253 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.9268 -E_coul = 25325.0302 E_long = -30010.3603 Press = 376.7726 -Volume = 10924.2616 ----------------- Step 75000 ----- CPU = 757.6827 (sec) ---------------- -TotEng = -3238.4684 KinEng = 642.3667 Temp = 297.6529 -PotEng = -3880.8351 E_bond = 0.1428 E_angle = 0.3901 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.0541 -E_coul = 25405.6794 E_long = -30012.1015 Press = 85.1801 -Volume = 11103.8819 ----------------- Step 80000 ----- CPU = 810.0169 (sec) ---------------- -TotEng = -3243.9402 KinEng = 652.3081 Temp = 302.2595 -PotEng = -3896.2484 E_bond = 0.3546 E_angle = 0.2317 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.4977 -E_coul = 25406.3966 E_long = -30012.7289 Press = 35.5079 -Volume = 10752.5196 ----------------- Step 85000 ----- CPU = 861.8900 (sec) ---------------- -TotEng = -3289.4127 KinEng = 643.8689 Temp = 298.3490 -PotEng = -3933.2816 E_bond = 0.1367 E_angle = 0.2293 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.2838 -E_coul = 25388.6242 E_long = -30011.5557 Press = -1058.4184 -Volume = 10960.7127 ----------------- Step 90000 ----- CPU = 913.7250 (sec) ---------------- -TotEng = -3324.1812 KinEng = 622.0895 Temp = 288.2571 -PotEng = -3946.2707 E_bond = 0.0697 E_angle = 0.2856 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 692.3187 -E_coul = 25373.5653 E_long = -30012.5100 Press = -1015.6234 -Volume = 10822.5973 ----------------- Step 95000 ----- CPU = 964.7930 (sec) ---------------- -TotEng = -3307.3724 KinEng = 626.3355 Temp = 290.2245 -PotEng = -3933.7078 E_bond = 0.0596 E_angle = 0.2514 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.8144 -E_coul = 25323.9751 E_long = -30009.8084 Press = 541.7550 -Volume = 10738.5804 ----------------- Step 100000 ----- CPU = 1011.3242 (sec) ---------------- -TotEng = -3269.1133 KinEng = 629.5241 Temp = 291.7021 -PotEng = -3898.6374 E_bond = 0.1581 E_angle = 0.2539 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.5508 -E_coul = 25399.8193 E_long = -30011.4195 Press = -34.0814 -Volume = 10749.1883 -Loop time of 1011.32 on 8 procs for 100000 steps with 1085 atoms +Per MPI rank memory allocation (min/avg/max) = 10.87 | 10.88 | 10.90 Mbytes +Step TotEng KinEng PotEng E_vdwl E_coul E_long Temp Press Density + 0 548.49163 647.43194 -98.940309 -203.16773 29916.943 -29812.884 300 792.60653 0.55642578 + 5000 -3289.6503 661.8139 -3951.4642 745.98638 25311.37 -30009.296 306.66415 59.150479 0.99224242 + 10000 -3264.0347 685.09114 -3949.1258 773.73595 25289.123 -30012.539 317.45011 777.39342 0.98636787 + 15000 -3251.5551 648.11398 -3899.6691 671.398 25441.786 -30013.334 300.31603 -413.14206 1.016661 + 20000 -3252.4 689.36359 -3941.7636 737.7343 25333.597 -30013.526 319.42983 -21.174789 0.97535351 + 25000 -3338.3947 615.37903 -3953.7737 787.76879 25271.858 -30013.71 285.14767 1017.286 0.99756551 + 30000 -3284.3985 677.49887 -3961.8974 762.04248 25284.899 -30009.413 313.93209 244.39314 0.97967112 + 35000 -3261.5411 666.45457 -3927.9957 733.96743 25351.027 -30013.599 308.8145 -110.12637 0.96937976 + 40000 -3234.8532 623.53317 -3858.3863 713.89789 25437.451 -30010.345 288.92605 8.4228945 0.97303537 + 45000 -3355.6584 635.78023 -3991.4386 847.07484 25173.275 -30012.205 294.60096 1998.0377 1.0016853 + 50000 -3289.0168 631.74466 -3920.7614 746.01676 25347.251 -30014.586 292.731 72.499979 0.98411892 + 55000 -3317.0357 623.56712 -3940.6028 761.336 25307.662 -30010.219 288.94178 631.58596 0.99041384 + 60000 -3235.6514 670.35907 -3906.0105 763.2789 25342.581 -30012.557 310.62372 485.74187 0.96692138 + 65000 -3289.6272 631.91655 -3921.5438 726.6807 25361.327 -30009.98 292.81065 -39.822331 0.98670912 + 70000 -3356.7387 634.65207 -3991.3908 759.18886 25260.804 -30011.846 294.0782 -279.67723 0.96104105 + 75000 -3339.1035 646.63311 -3985.7366 740.57966 25283.92 -30010.741 299.62985 -663.63274 0.97015795 + 80000 -3315.2349 629.58698 -3944.8219 703.81392 25361.66 -30010.869 291.7312 -274.07447 1.0083118 + 85000 -3287.7679 646.81739 -3934.5853 715.97889 25360.677 -30011.833 299.71524 -446.21411 0.99175345 + 90000 -3328.6167 643.38471 -3972.0014 799.56485 25239.915 -30011.926 298.12464 1554.6031 1.0204346 + 95000 -3309.6011 644.25764 -3953.8587 772.13317 25285.772 -30012.282 298.52913 714.97326 0.99859772 + 100000 -3234.6909 663.02311 -3897.714 742.089 25372.74 -30012.966 307.22446 626.49142 0.98804377 +Loop time of 668.747 on 12 procs for 100000 steps with 1085 atoms -Performance: 8.543 ns/day, 2.809 hours/ns, 98.880 timesteps/s -97.9% CPU use with 8 MPI tasks x 1 OpenMP threads +Performance: 12.920 ns/day, 1.858 hours/ns, 149.533 timesteps/s +96.8% CPU use with 12 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 668.43 | 753.99 | 830.95 | 181.5 | 74.55 -Bond | 0.096585 | 0.1287 | 0.17541 | 8.6 | 0.01 -Kspace | 88.027 | 165.04 | 250.58 | 388.0 | 16.32 -Neigh | 16.662 | 16.67 | 16.684 | 0.2 | 1.65 -Comm | 26.218 | 26.998 | 31.456 | 32.5 | 2.67 -Output | 0.0012229 | 0.0012974 | 0.0017778 | 0.5 | 0.00 -Modify | 31.779 | 43.692 | 45.659 | 68.2 | 4.32 -Other | | 4.802 | | | 0.47 +Pair | 406.74 | 439.26 | 465.65 | 70.5 | 65.68 +Bond | 0.087756 | 0.10996 | 0.13947 | 5.4 | 0.02 +Kspace | 118.68 | 145.09 | 177.35 | 122.1 | 21.70 +Neigh | 10.16 | 10.19 | 10.211 | 0.5 | 1.52 +Comm | 27.812 | 30.7 | 32.07 | 27.5 | 4.59 +Output | 0.0012463 | 0.0012851 | 0.0016544 | 0.3 | 0.00 +Modify | 31.302 | 34.865 | 42.23 | 71.4 | 5.21 +Other | | 8.521 | | | 1.27 -Nlocal: 135.625 ave 145 max 130 min -Histogram: 1 2 1 0 1 2 0 0 0 1 -Nghost: 4405.50 ave 4448 max 4364 min -Histogram: 2 0 0 0 1 3 0 0 1 1 -Neighs: 1.25000 ave 10 max 0 min -Histogram: 7 0 0 0 0 0 0 0 0 1 +Nlocal: 90.4167 ave 99 max 79 min +Histogram: 1 1 0 0 2 2 1 1 3 1 +Nghost: 3895.83 ave 3960 max 3844 min +Histogram: 2 3 0 1 0 1 1 2 1 1 +Neighs: 0.833333 ave 6 max 0 min +Histogram: 10 0 0 0 0 0 1 0 0 1 Total # of neighbors = 10 Ave neighs/atom = 0.0092165899 Ave special neighs/atom = 2.0092166 -Neighbor list builds = 4085 +Neighbor list builds = 4076 Dangerous builds = 1 + reset_timestep 0 variable lambda equal ramp(0.0,1.0) @@ -281,31 +178,31 @@ variable q2 equal 0.06*v_lambda fix ADAPT all adapt/fep 100000 pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_lambda atom charge 1 v_q1 atom charge 2 v_q2 after yes -fix PRINT all print 100000 "adapt lambda = ${lambda} q1 = ${q1} q2 = ${q2}" +thermo_style custom step etotal ke pe evdwl ecoul elong temp press density v_lambda v_q1 v_q2 variable dlambda equal 0.05 variable dq1 equal -0.24*v_dlambda variable dq2 equal 0.06*v_dlambda -compute FEP all fep ${TK} pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_dlambda atom charge 1 v_dq1 atom charge 2 v_dq2 -compute FEP all fep 300 pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_dlambda atom charge 1 v_dq1 atom charge 2 v_dq2 +compute FEP all fep ${TK} pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_dlambda atom charge 1 v_dq1 atom charge 2 v_dq2 volume yes +compute FEP all fep 300 pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_dlambda atom charge 1 v_dq1 atom charge 2 v_dq2 volume yes -fix FEP all ave/time 20 4000 100000 c_FEP[1] c_FEP[2] file fep01.fep +fix FEP all ave/time 20 4000 100000 c_FEP[*] file fep01.fep -dump TRAJ all custom 20000 dump.lammpstrj id mol type element x y z ix iy iz +dump TRAJ all custom 20000 dump.lammpstrj id mol type element xu yu zu dump_modify TRAJ element C H O H run 2000000 PPPM initialization ... extracting TIP4P info from pair style using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339) - G vector (1/distance) = 0.28622019 + G vector (1/distance) = 0.28574247 grid = 15 15 15 stencil order = 5 - estimated absolute RMS force accuracy = 0.014270494 - estimated relative force accuracy = 4.2975168e-05 + estimated absolute RMS force accuracy = 0.014533761 + estimated relative force accuracy = 4.3767988e-05 using double precision FFTW3 - 3d grid and FFT values/proc = 2744 512 + 3d grid and FFT values/proc = 2352 450 FEP settings ... temperature = 300.000000 tail no @@ -334,2462 +231,437 @@ Neighbor list info ... pair build: half/bin/newton stencil: half/bin/3d/newton bin: standard -adapt lambda = 0 q1 = -0 q2 = 0 -Per MPI rank memory allocation (min/avg/max) = 12.26 | 12.27 | 12.28 Mbytes ----------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- -TotEng = -3269.1088 KinEng = 629.5241 Temp = 291.7021 -PotEng = -3898.6330 E_bond = 0.1581 E_angle = 0.2539 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.5508 -E_coul = 27175.4584 E_long = -31787.0541 Press = 153.5492 -Volume = 10749.1883 ----------------- Step 5000 ----- CPU = 47.5179 (sec) ---------------- -TotEng = -3311.1931 KinEng = 644.8315 Temp = 298.7950 -PotEng = -3956.0246 E_bond = 0.2764 E_angle = 0.3242 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.4661 -E_coul = 27072.4198 E_long = -31789.5112 Press = 804.0134 -Volume = 10670.8543 ----------------- Step 10000 ----- CPU = 94.2108 (sec) ---------------- -TotEng = -3290.7907 KinEng = 668.9444 Temp = 309.9682 -PotEng = -3959.7350 E_bond = 0.1450 E_angle = 0.2545 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.3002 -E_coul = 27088.1129 E_long = -31784.5476 Press = -361.7264 -Volume = 11020.1628 ----------------- Step 15000 ----- CPU = 140.7980 (sec) ---------------- -TotEng = -3323.4152 KinEng = 639.5807 Temp = 296.3620 -PotEng = -3962.9959 E_bond = 0.1591 E_angle = 0.3144 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.6105 -E_coul = 27079.8390 E_long = -31786.9188 Press = -438.7793 -Volume = 11074.3496 ----------------- Step 20000 ----- CPU = 186.8674 (sec) ---------------- -TotEng = -3256.6696 KinEng = 637.6601 Temp = 295.4720 -PotEng = -3894.3297 E_bond = 0.1232 E_angle = 0.2282 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.3132 -E_coul = 27136.7256 E_long = -31786.7198 Press = 1022.5890 -Volume = 10823.1462 ----------------- Step 25000 ----- CPU = 236.1142 (sec) ---------------- -TotEng = -3238.1622 KinEng = 672.5131 Temp = 311.6218 -PotEng = -3910.6753 E_bond = 0.1998 E_angle = 0.3311 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.6647 -E_coul = 27175.2224 E_long = -31789.0932 Press = -543.2640 -Volume = 11104.6881 ----------------- Step 30000 ----- CPU = 285.2827 (sec) ---------------- -TotEng = -3285.7696 KinEng = 659.1446 Temp = 305.4273 -PotEng = -3944.9142 E_bond = 0.2193 E_angle = 0.2361 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.8814 -E_coul = 27115.4514 E_long = -31787.7025 Press = -674.5964 -Volume = 10991.3060 ----------------- Step 35000 ----- CPU = 335.1230 (sec) ---------------- -TotEng = -3281.1523 KinEng = 655.3221 Temp = 303.6560 -PotEng = -3936.4744 E_bond = 0.1252 E_angle = 0.2405 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.9816 -E_coul = 27097.9082 E_long = -31785.7299 Press = 444.4941 -Volume = 10833.9320 ----------------- Step 40000 ----- CPU = 385.4578 (sec) ---------------- -TotEng = -3284.6512 KinEng = 636.9466 Temp = 295.1414 -PotEng = -3921.5978 E_bond = 0.2158 E_angle = 0.2468 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.6571 -E_coul = 27130.7060 E_long = -31783.4234 Press = -323.7591 -Volume = 11025.2864 ----------------- Step 45000 ----- CPU = 435.8528 (sec) ---------------- -TotEng = -3301.1173 KinEng = 663.5572 Temp = 307.4720 -PotEng = -3964.6745 E_bond = 0.1435 E_angle = 0.2426 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.7842 -E_coul = 27062.2682 E_long = -31788.1130 Press = -34.8195 -Volume = 11103.4280 ----------------- Step 50000 ----- CPU = 484.0580 (sec) ---------------- -TotEng = -3286.6214 KinEng = 660.4881 Temp = 306.0498 -PotEng = -3947.1095 E_bond = 0.2733 E_angle = 0.2382 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.5914 -E_coul = 27043.2775 E_long = -31786.4898 Press = 1061.0674 -Volume = 10905.9819 ----------------- Step 55000 ----- CPU = 535.5245 (sec) ---------------- -TotEng = -3287.8107 KinEng = 626.3881 Temp = 290.2489 -PotEng = -3914.1988 E_bond = 0.1321 E_angle = 0.2161 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.2395 -E_coul = 27095.9087 E_long = -31782.6951 Press = 1114.7451 -Volume = 10747.7816 ----------------- Step 60000 ----- CPU = 590.7827 (sec) ---------------- -TotEng = -3268.9305 KinEng = 663.5219 Temp = 307.4556 -PotEng = -3932.4524 E_bond = 0.0387 E_angle = 0.2243 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.8278 -E_coul = 27088.2340 E_long = -31787.7772 Press = 736.5773 -Volume = 10960.7407 ----------------- Step 65000 ----- CPU = 646.2514 (sec) ---------------- -TotEng = -3239.3920 KinEng = 628.3413 Temp = 291.1540 -PotEng = -3867.7333 E_bond = 0.2140 E_angle = 0.3218 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.4882 -E_coul = 27159.5616 E_long = -31786.3189 Press = 858.9561 -Volume = 10995.1831 ----------------- Step 70000 ----- CPU = 701.4165 (sec) ---------------- -TotEng = -3245.0908 KinEng = 659.3803 Temp = 305.5365 -PotEng = -3904.4710 E_bond = 0.2191 E_angle = 0.2168 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.4613 -E_coul = 27155.2325 E_long = -31787.6007 Press = -106.5261 -Volume = 11116.8994 ----------------- Step 75000 ----- CPU = 755.9682 (sec) ---------------- -TotEng = -3293.5141 KinEng = 648.2340 Temp = 300.3717 -PotEng = -3941.7481 E_bond = 0.3648 E_angle = 0.2095 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.7454 -E_coul = 27123.6265 E_long = -31784.6943 Press = -437.4736 -Volume = 10942.2560 ----------------- Step 80000 ----- CPU = 812.6898 (sec) ---------------- -TotEng = -3316.7214 KinEng = 631.9480 Temp = 292.8252 -PotEng = -3948.6694 E_bond = 0.0609 E_angle = 0.2456 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 674.2018 -E_coul = 27165.3947 E_long = -31788.5725 Press = -1740.3063 -Volume = 11133.4331 ----------------- Step 85000 ----- CPU = 868.2741 (sec) ---------------- -TotEng = -3316.5300 KinEng = 641.9316 Temp = 297.4513 -PotEng = -3958.4616 E_bond = 0.1684 E_angle = 0.1970 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.1048 -E_coul = 27092.9573 E_long = -31785.8892 Press = -445.3447 -Volume = 11025.6630 ----------------- Step 90000 ----- CPU = 924.2104 (sec) ---------------- -TotEng = -3288.5196 KinEng = 618.8581 Temp = 286.7598 -PotEng = -3907.3778 E_bond = 0.1085 E_angle = 0.2664 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.3980 -E_coul = 27149.2718 E_long = -31785.4225 Press = -76.9663 -Volume = 10942.7719 ----------------- Step 95000 ----- CPU = 980.5156 (sec) ---------------- -TotEng = -3257.4732 KinEng = 668.8912 Temp = 309.9435 -PotEng = -3926.3643 E_bond = 0.1600 E_angle = 0.2873 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.4822 -E_coul = 27163.1894 E_long = -31786.4833 Press = -915.2476 -Volume = 11058.2589 -adapt lambda = 0.05 q1 = -0.012 q2 = 0.003 ----------------- Step 100000 ----- CPU = 1034.9365 (sec) ---------------- -TotEng = -3332.0069 KinEng = 629.4685 Temp = 291.6763 -PotEng = -3961.4754 E_bond = 0.2137 E_angle = 0.2890 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.0400 -E_coul = 27143.4296 E_long = -31787.4477 Press = -1725.2981 -Volume = 11323.7193 ----------------- Step 105000 ----- CPU = 1085.9359 (sec) ---------------- -TotEng = -3197.1497 KinEng = 667.4324 Temp = 309.2676 -PotEng = -3864.5822 E_bond = 0.1213 E_angle = 0.2374 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.2652 -E_coul = 27225.9318 E_long = -31784.1378 Press = -219.6181 -Volume = 10925.8629 ----------------- Step 110000 ----- CPU = 1136.9566 (sec) ---------------- -TotEng = -3349.9293 KinEng = 643.8977 Temp = 298.3624 -PotEng = -3993.8271 E_bond = 0.1509 E_angle = 0.3383 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.3228 -E_coul = 27039.6075 E_long = -31788.2465 Press = 11.9189 -Volume = 10867.9023 ----------------- Step 115000 ----- CPU = 1188.1895 (sec) ---------------- -TotEng = -3317.5082 KinEng = 654.4623 Temp = 303.2577 -PotEng = -3971.9705 E_bond = 0.1603 E_angle = 0.2169 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.7166 -E_coul = 27026.9256 E_long = -31788.9898 Press = 368.1944 -Volume = 11196.1520 ----------------- Step 120000 ----- CPU = 1238.0627 (sec) ---------------- -TotEng = -3251.4023 KinEng = 664.3922 Temp = 307.8589 -PotEng = -3915.7945 E_bond = 0.1258 E_angle = 0.3686 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.8275 -E_coul = 27144.8854 E_long = -31786.0018 Press = -127.0011 -Volume = 11059.5827 ----------------- Step 125000 ----- CPU = 1292.7207 (sec) ---------------- -TotEng = -3318.0351 KinEng = 627.9325 Temp = 290.9646 -PotEng = -3945.9677 E_bond = 0.1347 E_angle = 0.3699 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.9501 -E_coul = 27152.9380 E_long = -31788.3604 Press = -1186.8081 -Volume = 11034.5262 ----------------- Step 130000 ----- CPU = 1347.3677 (sec) ---------------- -TotEng = -3250.2250 KinEng = 667.7822 Temp = 309.4297 -PotEng = -3918.0072 E_bond = 0.2314 E_angle = 0.2713 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.3692 -E_coul = 27143.3063 E_long = -31784.1855 Press = -300.8016 -Volume = 11178.0315 ----------------- Step 135000 ----- CPU = 1402.9037 (sec) ---------------- -TotEng = -3263.6712 KinEng = 647.7476 Temp = 300.1463 -PotEng = -3911.4188 E_bond = 0.1018 E_angle = 0.3065 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 685.7727 -E_coul = 27188.2701 E_long = -31785.8699 Press = -907.8001 -Volume = 11034.7107 ----------------- Step 140000 ----- CPU = 1457.8414 (sec) ---------------- -TotEng = -3302.9281 KinEng = 666.4688 Temp = 308.8211 -PotEng = -3969.3969 E_bond = 0.1445 E_angle = 0.4720 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.5814 -E_coul = 27074.8679 E_long = -31785.4627 Press = -484.5843 -Volume = 10968.1473 ----------------- Step 145000 ----- CPU = 1512.5667 (sec) ---------------- -TotEng = -3377.2108 KinEng = 612.1676 Temp = 283.6596 -PotEng = -3989.3784 E_bond = 0.1109 E_angle = 0.5086 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.8224 -E_coul = 27053.8046 E_long = -31787.6248 Press = -302.3320 -Volume = 10873.1152 ----------------- Step 150000 ----- CPU = 1567.3492 (sec) ---------------- -TotEng = -3336.4059 KinEng = 612.2799 Temp = 283.7116 -PotEng = -3948.6858 E_bond = 0.1487 E_angle = 0.3181 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.8782 -E_coul = 27110.8880 E_long = -31787.9189 Press = -343.8422 -Volume = 10905.2056 ----------------- Step 155000 ----- CPU = 1621.9281 (sec) ---------------- -TotEng = -3335.0450 KinEng = 659.6796 Temp = 305.6752 -PotEng = -3994.7246 E_bond = 0.1291 E_angle = 0.3016 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 809.5093 -E_coul = 26982.3446 E_long = -31787.0091 Press = 1316.6232 -Volume = 10724.6972 ----------------- Step 160000 ----- CPU = 1678.4944 (sec) ---------------- -TotEng = -3269.3194 KinEng = 631.3717 Temp = 292.5582 -PotEng = -3900.6911 E_bond = 0.0735 E_angle = 0.3417 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.6414 -E_coul = 27174.4332 E_long = -31787.1810 Press = -616.9903 -Volume = 11203.6664 ----------------- Step 165000 ----- CPU = 1733.7798 (sec) ---------------- -TotEng = -3324.9295 KinEng = 611.0613 Temp = 283.1469 -PotEng = -3935.9907 E_bond = 0.0719 E_angle = 0.4502 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.3153 -E_coul = 27105.3052 E_long = -31786.1334 Press = 144.7806 -Volume = 11078.4581 ----------------- Step 170000 ----- CPU = 1789.4668 (sec) ---------------- -TotEng = -3257.6192 KinEng = 638.5346 Temp = 295.8773 -PotEng = -3896.1538 E_bond = 0.1240 E_angle = 0.3424 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.2031 -E_coul = 27184.7002 E_long = -31787.5236 Press = -247.1184 -Volume = 10945.0476 ----------------- Step 175000 ----- CPU = 1845.3638 (sec) ---------------- -TotEng = -3284.3963 KinEng = 664.7227 Temp = 308.0120 -PotEng = -3949.1189 E_bond = 0.1145 E_angle = 0.4642 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.3383 -E_coul = 27096.3309 E_long = -31788.3670 Press = 315.6197 -Volume = 10868.1092 ----------------- Step 180000 ----- CPU = 1899.9373 (sec) ---------------- -TotEng = -3357.3858 KinEng = 618.5505 Temp = 286.6172 -PotEng = -3975.9363 E_bond = 0.0916 E_angle = 0.4066 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.4365 -E_coul = 27067.3271 E_long = -31787.1982 Press = -254.1731 -Volume = 10866.8427 ----------------- Step 185000 ----- CPU = 1955.0984 (sec) ---------------- -TotEng = -3311.1597 KinEng = 652.5528 Temp = 302.3729 -PotEng = -3963.7126 E_bond = 0.0329 E_angle = 0.5279 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.2154 -E_coul = 27125.5347 E_long = -31788.0234 Press = -782.5608 -Volume = 10804.8067 ----------------- Step 190000 ----- CPU = 2010.4513 (sec) ---------------- -TotEng = -3344.1286 KinEng = 619.4900 Temp = 287.0525 -PotEng = -3963.6186 E_bond = 0.1329 E_angle = 0.3022 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.4556 -E_coul = 27056.3374 E_long = -31787.8468 Press = 435.0919 -Volume = 10943.8237 ----------------- Step 195000 ----- CPU = 2065.9736 (sec) ---------------- -TotEng = -3227.0095 KinEng = 655.8459 Temp = 303.8988 -PotEng = -3882.8554 E_bond = 0.2526 E_angle = 0.2322 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 675.4469 -E_coul = 27227.4274 E_long = -31786.2145 Press = -771.3441 -Volume = 10998.1299 -adapt lambda = 0.1 q1 = -0.024 q2 = 0.006 ----------------- Step 200000 ----- CPU = 2121.2421 (sec) ---------------- -TotEng = -3293.9649 KinEng = 661.7767 Temp = 306.6469 -PotEng = -3955.7416 E_bond = 0.1846 E_angle = 0.3769 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 681.9871 -E_coul = 27148.1121 E_long = -31786.4024 Press = -987.9756 -Volume = 10898.2942 ----------------- Step 205000 ----- CPU = 2166.0516 (sec) ---------------- -TotEng = -3278.5795 KinEng = 658.8195 Temp = 305.2766 -PotEng = -3937.3990 E_bond = 0.0656 E_angle = 0.3437 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.8504 -E_coul = 27089.7601 E_long = -31787.4188 Press = 856.5469 -Volume = 10770.6767 ----------------- Step 210000 ----- CPU = 2214.5155 (sec) ---------------- -TotEng = -3287.7191 KinEng = 642.0682 Temp = 297.5146 -PotEng = -3929.7874 E_bond = 0.2284 E_angle = 0.3974 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.1790 -E_coul = 27085.4228 E_long = -31788.0150 Press = 672.0378 -Volume = 10973.4025 ----------------- Step 215000 ----- CPU = 2264.7782 (sec) ---------------- -TotEng = -3298.0412 KinEng = 671.6057 Temp = 311.2014 -PotEng = -3969.6469 E_bond = 0.1229 E_angle = 0.2084 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.3569 -E_coul = 27097.7752 E_long = -31790.1103 Press = -533.2269 -Volume = 10977.1567 ----------------- Step 220000 ----- CPU = 2315.4640 (sec) ---------------- -TotEng = -3285.1191 KinEng = 664.5622 Temp = 307.9376 -PotEng = -3949.6812 E_bond = 0.0943 E_angle = 0.3765 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.2111 -E_coul = 27065.1937 E_long = -31788.5568 Press = 409.3673 -Volume = 11077.8862 ----------------- Step 225000 ----- CPU = 2369.7489 (sec) ---------------- -TotEng = -3320.4321 KinEng = 654.9474 Temp = 303.4824 -PotEng = -3975.3795 E_bond = 0.2908 E_angle = 0.3985 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.1011 -E_coul = 27061.2125 E_long = -31786.3824 Press = -226.6177 -Volume = 10925.5319 ----------------- Step 230000 ----- CPU = 2423.8576 (sec) ---------------- -TotEng = -3293.5693 KinEng = 621.8614 Temp = 288.1514 -PotEng = -3915.4307 E_bond = 0.2306 E_angle = 0.4108 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.9077 -E_coul = 27136.9462 E_long = -31787.9260 Press = 239.6075 -Volume = 10942.2908 ----------------- Step 235000 ----- CPU = 2479.0940 (sec) ---------------- -TotEng = -3310.9096 KinEng = 653.8833 Temp = 302.9894 -PotEng = -3964.7929 E_bond = 0.0503 E_angle = 0.4233 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 692.2305 -E_coul = 27128.8616 E_long = -31786.3585 Press = -1189.1357 -Volume = 11049.1453 ----------------- Step 240000 ----- CPU = 2533.1164 (sec) ---------------- -TotEng = -3261.6880 KinEng = 623.7421 Temp = 289.0229 -PotEng = -3885.4301 E_bond = 0.2906 E_angle = 0.2601 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.7703 -E_coul = 27198.9125 E_long = -31789.6636 Press = -324.5413 -Volume = 10984.9337 ----------------- Step 245000 ----- CPU = 2587.6653 (sec) ---------------- -TotEng = -3313.1073 KinEng = 652.8379 Temp = 302.5049 -PotEng = -3965.9451 E_bond = 0.2225 E_angle = 0.2517 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.9677 -E_coul = 27068.4085 E_long = -31789.7956 Press = 40.0443 -Volume = 10943.6577 ----------------- Step 250000 ----- CPU = 2642.5368 (sec) ---------------- -TotEng = -3298.3930 KinEng = 641.8840 Temp = 297.4293 -PotEng = -3940.2770 E_bond = 0.2166 E_angle = 0.4466 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.4978 -E_coul = 27071.3394 E_long = -31787.7774 Press = 950.2180 -Volume = 10843.9917 ----------------- Step 255000 ----- CPU = 2698.0253 (sec) ---------------- -TotEng = -3228.4629 KinEng = 662.2552 Temp = 306.8686 -PotEng = -3890.7181 E_bond = 0.0536 E_angle = 0.3964 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.2179 -E_coul = 27204.1738 E_long = -31784.5599 Press = -155.4188 -Volume = 10767.7789 ----------------- Step 260000 ----- CPU = 2753.7401 (sec) ---------------- -TotEng = -3273.2818 KinEng = 678.2893 Temp = 314.2983 -PotEng = -3951.5711 E_bond = 0.1372 E_angle = 0.5335 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.0341 -E_coul = 27089.9291 E_long = -31786.2050 Press = -163.7115 -Volume = 11054.3120 ----------------- Step 265000 ----- CPU = 2808.9449 (sec) ---------------- -TotEng = -3368.5845 KinEng = 597.8951 Temp = 277.0462 -PotEng = -3966.4797 E_bond = 0.1723 E_angle = 0.2869 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 807.9709 -E_coul = 27012.3249 E_long = -31787.2346 Press = 806.9489 -Volume = 10939.2628 ----------------- Step 270000 ----- CPU = 2864.6447 (sec) ---------------- -TotEng = -3293.9172 KinEng = 672.0703 Temp = 311.4167 -PotEng = -3965.9875 E_bond = 0.1174 E_angle = 0.4745 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.1109 -E_coul = 27059.4374 E_long = -31787.1278 Press = -90.0438 -Volume = 11121.5998 ----------------- Step 275000 ----- CPU = 2920.7466 (sec) ---------------- -TotEng = -3244.9924 KinEng = 651.3885 Temp = 301.8333 -PotEng = -3896.3808 E_bond = 0.1627 E_angle = 0.4489 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.0749 -E_coul = 27147.0446 E_long = -31786.1119 Press = 166.7810 -Volume = 11100.0277 ----------------- Step 280000 ----- CPU = 2977.2133 (sec) ---------------- -TotEng = -3241.4097 KinEng = 671.4902 Temp = 311.1478 -PotEng = -3912.8999 E_bond = 0.1203 E_angle = 0.5654 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.9846 -E_coul = 27177.6589 E_long = -31786.2292 Press = -882.1630 -Volume = 11186.6783 ----------------- Step 285000 ----- CPU = 3033.0398 (sec) ---------------- -TotEng = -3314.5510 KinEng = 659.6064 Temp = 305.6413 -PotEng = -3974.1574 E_bond = 0.1511 E_angle = 0.3198 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.3815 -E_coul = 27090.7327 E_long = -31787.7426 Press = -402.7173 -Volume = 10909.9835 ----------------- Step 290000 ----- CPU = 3088.8472 (sec) ---------------- -TotEng = -3263.2929 KinEng = 650.9084 Temp = 301.6109 -PotEng = -3914.2013 E_bond = 0.0599 E_angle = 0.3040 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.7182 -E_coul = 27127.4976 E_long = -31787.7810 Press = 424.0390 -Volume = 10908.0951 ----------------- Step 295000 ----- CPU = 3144.7530 (sec) ---------------- -TotEng = -3321.0604 KinEng = 617.4654 Temp = 286.1144 -PotEng = -3938.5258 E_bond = 0.1016 E_angle = 0.5806 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.2761 -E_coul = 27159.3959 E_long = -31788.8800 Press = -1226.3434 -Volume = 11145.3386 -adapt lambda = 0.15 q1 = -0.036 q2 = 0.009 ----------------- Step 300000 ----- CPU = 3199.7272 (sec) ---------------- -TotEng = -3292.3608 KinEng = 663.7269 Temp = 307.5506 -PotEng = -3956.0876 E_bond = 0.2376 E_angle = 0.3234 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.8039 -E_coul = 27109.9418 E_long = -31790.3942 Press = -366.8584 -Volume = 10791.4594 ----------------- Step 305000 ----- CPU = 3251.6331 (sec) ---------------- -TotEng = -3248.7097 KinEng = 659.7807 Temp = 305.7220 -PotEng = -3908.4904 E_bond = 0.0947 E_angle = 0.3841 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.5610 -E_coul = 27104.0505 E_long = -31785.5807 Press = 1188.1181 -Volume = 10881.6314 ----------------- Step 310000 ----- CPU = 3303.4851 (sec) ---------------- -TotEng = -3370.0036 KinEng = 602.2536 Temp = 279.0658 -PotEng = -3972.2572 E_bond = 0.0360 E_angle = 0.2919 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.8022 -E_coul = 27058.5745 E_long = -31786.9619 Press = -487.2069 -Volume = 11170.0835 ----------------- Step 315000 ----- CPU = 3353.7355 (sec) ---------------- -TotEng = -3327.8381 KinEng = 615.9060 Temp = 285.3918 -PotEng = -3943.7441 E_bond = 0.1750 E_angle = 0.3290 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.3325 -E_coul = 27081.5647 E_long = -31788.1454 Press = 191.6572 -Volume = 10959.5001 ----------------- Step 320000 ----- CPU = 3404.2413 (sec) ---------------- -TotEng = -3302.3418 KinEng = 647.2356 Temp = 299.9090 -PotEng = -3949.5774 E_bond = 0.1223 E_angle = 0.2695 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.1176 -E_coul = 27067.2370 E_long = -31787.3238 Press = 808.3187 -Volume = 10821.3353 ----------------- Step 325000 ----- CPU = 3458.7675 (sec) ---------------- -TotEng = -3357.9859 KinEng = 638.2209 Temp = 295.7319 -PotEng = -3996.2068 E_bond = 0.2723 E_angle = 0.4196 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.8923 -E_coul = 27049.1898 E_long = -31786.9808 Press = -361.3357 -Volume = 10859.6913 ----------------- Step 330000 ----- CPU = 3513.8797 (sec) ---------------- -TotEng = -3366.4176 KinEng = 617.4178 Temp = 286.0924 -PotEng = -3983.8355 E_bond = 0.0587 E_angle = 0.4963 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.1391 -E_coul = 27027.1426 E_long = -31790.6722 Press = 1017.6342 -Volume = 10574.6723 ----------------- Step 335000 ----- CPU = 3567.8067 (sec) ---------------- -TotEng = -3250.0160 KinEng = 653.9707 Temp = 303.0299 -PotEng = -3903.9868 E_bond = 0.2190 E_angle = 0.2883 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.5084 -E_coul = 27110.7309 E_long = -31785.7333 Press = 1069.6626 -Volume = 10912.6989 ----------------- Step 340000 ----- CPU = 3622.2843 (sec) ---------------- -TotEng = -3258.0760 KinEng = 634.4024 Temp = 293.9625 -PotEng = -3892.4784 E_bond = 0.0569 E_angle = 0.7007 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.5949 -E_coul = 27100.9306 E_long = -31786.7615 Press = 942.3654 -Volume = 11235.8548 ----------------- Step 345000 ----- CPU = 3676.7150 (sec) ---------------- -TotEng = -3263.9771 KinEng = 653.1003 Temp = 302.6265 -PotEng = -3917.0774 E_bond = 0.0603 E_angle = 0.2864 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.0649 -E_coul = 27135.2147 E_long = -31788.7037 Press = 249.1921 -Volume = 10857.0182 ----------------- Step 350000 ----- CPU = 3731.7910 (sec) ---------------- -TotEng = -3323.1956 KinEng = 662.7569 Temp = 307.1011 -PotEng = -3985.9525 E_bond = 0.1397 E_angle = 0.3403 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.4996 -E_coul = 27047.2927 E_long = -31789.2248 Press = -8.6939 -Volume = 11043.0829 ----------------- Step 355000 ----- CPU = 3789.0913 (sec) ---------------- -TotEng = -3276.0473 KinEng = 659.8020 Temp = 305.7319 -PotEng = -3935.8493 E_bond = 0.1867 E_angle = 0.3942 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.1620 -E_coul = 27101.1308 E_long = -31786.7229 Press = 479.9948 -Volume = 10860.6611 ----------------- Step 360000 ----- CPU = 3843.5311 (sec) ---------------- -TotEng = -3290.7023 KinEng = 663.3814 Temp = 307.3905 -PotEng = -3954.0837 E_bond = 0.0763 E_angle = 0.3135 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 816.6279 -E_coul = 27016.4943 E_long = -31787.5957 Press = 1399.5060 -Volume = 10985.7386 ----------------- Step 365000 ----- CPU = 3897.3475 (sec) ---------------- -TotEng = -3241.4656 KinEng = 686.5173 Temp = 318.1109 -PotEng = -3927.9829 E_bond = 0.1802 E_angle = 0.3219 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.8176 -E_coul = 27153.0295 E_long = -31788.3322 Press = -644.2319 -Volume = 11097.5925 ----------------- Step 370000 ----- CPU = 3951.8425 (sec) ---------------- -TotEng = -3254.2912 KinEng = 630.5727 Temp = 292.1879 -PotEng = -3884.8638 E_bond = 0.0466 E_angle = 0.6075 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.7478 -E_coul = 27195.6811 E_long = -31787.9469 Press = -289.4529 -Volume = 11149.5090 ----------------- Step 375000 ----- CPU = 4008.6895 (sec) ---------------- -TotEng = -3296.8246 KinEng = 659.7649 Temp = 305.7147 -PotEng = -3956.5894 E_bond = 0.1175 E_angle = 0.6184 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.2071 -E_coul = 27132.6634 E_long = -31789.1958 Press = -794.8669 -Volume = 11064.1021 ----------------- Step 380000 ----- CPU = 4056.6962 (sec) ---------------- -TotEng = -3255.0555 KinEng = 677.7971 Temp = 314.0703 -PotEng = -3932.8527 E_bond = 0.0899 E_angle = 0.6129 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 692.7793 -E_coul = 27160.2968 E_long = -31786.6317 Press = -990.0404 -Volume = 11232.6263 ----------------- Step 385000 ----- CPU = 4106.3262 (sec) ---------------- -TotEng = -3221.8689 KinEng = 659.7206 Temp = 305.6942 -PotEng = -3881.5895 E_bond = 0.2317 E_angle = 0.5782 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.1283 -E_coul = 27174.0917 E_long = -31787.6195 Press = 325.1675 -Volume = 10997.1503 ----------------- Step 390000 ----- CPU = 4155.9928 (sec) ---------------- -TotEng = -3298.5237 KinEng = 644.4345 Temp = 298.6111 -PotEng = -3942.9582 E_bond = 0.1280 E_angle = 0.6100 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.7041 -E_coul = 27068.3467 E_long = -31787.7470 Press = 977.0982 -Volume = 10832.5666 ----------------- Step 395000 ----- CPU = 4205.7741 (sec) ---------------- -TotEng = -3340.2831 KinEng = 597.4066 Temp = 276.8198 -PotEng = -3937.6897 E_bond = 0.0515 E_angle = 0.6825 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.0541 -E_coul = 27072.2096 E_long = -31784.6873 Press = 624.5334 -Volume = 10981.3987 -adapt lambda = 0.2 q1 = -0.048 q2 = 0.012 ----------------- Step 400000 ----- CPU = 4254.6085 (sec) ---------------- -TotEng = -3296.9830 KinEng = 665.3424 Temp = 308.2991 -PotEng = -3962.3253 E_bond = 0.2341 E_angle = 0.4343 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.2040 -E_coul = 27122.0009 E_long = -31790.1986 Press = -665.9940 -Volume = 10940.1162 ----------------- Step 405000 ----- CPU = 4301.5402 (sec) ---------------- -TotEng = -3253.4218 KinEng = 661.8410 Temp = 306.6767 -PotEng = -3915.2628 E_bond = 0.0695 E_angle = 0.4386 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.1180 -E_coul = 27131.8839 E_long = -31789.7727 Press = 292.5868 -Volume = 10961.3148 ----------------- Step 410000 ----- CPU = 4343.4216 (sec) ---------------- -TotEng = -3298.0908 KinEng = 660.7111 Temp = 306.1531 -PotEng = -3958.8019 E_bond = 0.2378 E_angle = 0.4911 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.5852 -E_coul = 27119.0882 E_long = -31787.2041 Press = -565.9698 -Volume = 10773.6700 ----------------- Step 415000 ----- CPU = 4371.1045 (sec) ---------------- -TotEng = -3282.4061 KinEng = 665.8579 Temp = 308.5380 -PotEng = -3948.2641 E_bond = 0.0114 E_angle = 0.4592 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.2853 -E_coul = 27072.4717 E_long = -31786.4917 Press = -153.2014 -Volume = 11370.5265 ----------------- Step 420000 ----- CPU = 4405.1215 (sec) ---------------- -TotEng = -3314.9210 KinEng = 677.4947 Temp = 313.9302 -PotEng = -3992.4157 E_bond = 0.2474 E_angle = 0.2272 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.7738 -E_coul = 27067.5115 E_long = -31790.1756 Press = -20.6441 -Volume = 10683.4107 ----------------- Step 425000 ----- CPU = 4437.3495 (sec) ---------------- -TotEng = -3278.6716 KinEng = 660.0801 Temp = 305.8608 -PotEng = -3938.7518 E_bond = 0.0456 E_angle = 0.3832 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.5633 -E_coul = 27098.5936 E_long = -31786.3374 Press = 253.1489 -Volume = 10989.8579 ----------------- Step 430000 ----- CPU = 4468.4708 (sec) ---------------- -TotEng = -3305.9437 KinEng = 640.9832 Temp = 297.0118 -PotEng = -3946.9269 E_bond = 0.0968 E_angle = 0.5961 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.4373 -E_coul = 27101.9471 E_long = -31788.0041 Press = 433.1454 -Volume = 10660.7686 ----------------- Step 435000 ----- CPU = 4499.8834 (sec) ---------------- -TotEng = -3296.0345 KinEng = 682.1294 Temp = 316.0777 -PotEng = -3978.1639 E_bond = 0.3959 E_angle = 0.3180 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.2633 -E_coul = 27045.1001 E_long = -31789.2411 Press = 146.9556 -Volume = 10932.6231 ----------------- Step 440000 ----- CPU = 4533.1073 (sec) ---------------- -TotEng = -3315.2119 KinEng = 652.2729 Temp = 302.2431 -PotEng = -3967.4848 E_bond = 0.3564 E_angle = 0.4763 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.9869 -E_coul = 27054.9008 E_long = -31788.2052 Press = 475.8307 -Volume = 10907.7228 ----------------- Step 445000 ----- CPU = 4577.7894 (sec) ---------------- -TotEng = -3323.1163 KinEng = 655.9606 Temp = 303.9519 -PotEng = -3979.0769 E_bond = 0.1928 E_angle = 0.2673 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.1177 -E_coul = 27035.8472 E_long = -31786.5019 Press = 199.2080 -Volume = 10972.8342 ----------------- Step 450000 ----- CPU = 4611.8543 (sec) ---------------- -TotEng = -3368.5341 KinEng = 601.2874 Temp = 278.6180 -PotEng = -3969.8215 E_bond = 0.3054 E_angle = 0.4968 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.7067 -E_coul = 27094.8589 E_long = -31789.1894 Press = -476.6624 -Volume = 10952.8004 ----------------- Step 455000 ----- CPU = 4651.4380 (sec) ---------------- -TotEng = -3291.5793 KinEng = 645.6214 Temp = 299.1611 -PotEng = -3937.2007 E_bond = 0.0925 E_angle = 0.8376 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 667.3617 -E_coul = 27183.5003 E_long = -31788.9928 Press = -1492.8469 -Volume = 11051.9266 ----------------- Step 460000 ----- CPU = 4706.1290 (sec) ---------------- -TotEng = -3269.8092 KinEng = 643.4471 Temp = 298.1535 -PotEng = -3913.2563 E_bond = 0.3548 E_angle = 0.5455 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.4526 -E_coul = 27144.8144 E_long = -31787.4235 Press = -341.3280 -Volume = 11067.6702 ----------------- Step 465000 ----- CPU = 4760.0060 (sec) ---------------- -TotEng = -3255.9737 KinEng = 672.9661 Temp = 311.8318 -PotEng = -3928.9398 E_bond = 0.1997 E_angle = 0.2730 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.0213 -E_coul = 27151.6517 E_long = -31788.0855 Press = -669.5414 -Volume = 11261.1317 ----------------- Step 470000 ----- CPU = 4814.2255 (sec) ---------------- -TotEng = -3295.7977 KinEng = 656.4657 Temp = 304.1860 -PotEng = -3952.2634 E_bond = 0.0506 E_angle = 0.5101 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.6337 -E_coul = 27119.8219 E_long = -31789.2797 Press = -581.5068 -Volume = 11129.9789 ----------------- Step 475000 ----- CPU = 4870.2358 (sec) ---------------- -TotEng = -3276.7759 KinEng = 652.9361 Temp = 302.5504 -PotEng = -3929.7120 E_bond = 0.2374 E_angle = 0.2581 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.8641 -E_coul = 27120.9754 E_long = -31789.0470 Press = 161.8489 -Volume = 10917.1704 ----------------- Step 480000 ----- CPU = 4926.1438 (sec) ---------------- -TotEng = -3341.1039 KinEng = 648.2053 Temp = 300.3584 -PotEng = -3989.3092 E_bond = 0.2581 E_angle = 0.4865 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.2015 -E_coul = 27064.4831 E_long = -31788.7384 Press = -460.3663 -Volume = 10951.6333 ----------------- Step 485000 ----- CPU = 4981.4663 (sec) ---------------- -TotEng = -3265.3064 KinEng = 658.3362 Temp = 305.0527 -PotEng = -3923.6427 E_bond = 0.4541 E_angle = 0.4484 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.1866 -E_coul = 27148.0798 E_long = -31788.8116 Press = -325.8539 -Volume = 10931.2128 ----------------- Step 490000 ----- CPU = 5037.3610 (sec) ---------------- -TotEng = -3249.4651 KinEng = 649.2455 Temp = 300.8403 -PotEng = -3898.7106 E_bond = 0.1746 E_angle = 0.5621 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.6277 -E_coul = 27179.0126 E_long = -31788.0876 Press = -335.0034 -Volume = 10974.6130 ----------------- Step 495000 ----- CPU = 5093.8565 (sec) ---------------- -TotEng = -3232.2491 KinEng = 669.6467 Temp = 310.2936 -PotEng = -3901.8958 E_bond = 0.1063 E_angle = 0.5417 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 684.1483 -E_coul = 27198.5979 E_long = -31785.2901 Press = -621.8620 -Volume = 10868.1135 -adapt lambda = 0.25 q1 = -0.06 q2 = 0.015 ----------------- Step 500000 ----- CPU = 5148.5490 (sec) ---------------- -TotEng = -3258.0151 KinEng = 659.2074 Temp = 305.4564 -PotEng = -3917.2226 E_bond = 0.0489 E_angle = 0.8376 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.2829 -E_coul = 27078.4512 E_long = -31785.8432 Press = 879.3199 -Volume = 11211.3347 ----------------- Step 505000 ----- CPU = 5201.3080 (sec) ---------------- -TotEng = -3243.6661 KinEng = 688.8208 Temp = 319.1783 -PotEng = -3932.4869 E_bond = 0.2222 E_angle = 0.6308 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.7960 -E_coul = 27083.0248 E_long = -31784.1606 Press = 664.4057 -Volume = 10875.6405 ----------------- Step 510000 ----- CPU = 5254.9652 (sec) ---------------- -TotEng = -3310.8630 KinEng = 658.2725 Temp = 305.0232 -PotEng = -3969.1355 E_bond = 0.2153 E_angle = 0.5812 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.4383 -E_coul = 27055.9149 E_long = -31788.2851 Press = 598.3659 -Volume = 10735.8478 ----------------- Step 515000 ----- CPU = 5306.2604 (sec) ---------------- -TotEng = -3265.1798 KinEng = 648.7202 Temp = 300.5969 -PotEng = -3913.9000 E_bond = 0.1701 E_angle = 0.4915 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.4662 -E_coul = 27122.0460 E_long = -31784.0737 Press = 422.8894 -Volume = 11012.2632 ----------------- Step 520000 ----- CPU = 5357.2143 (sec) ---------------- -TotEng = -3233.6766 KinEng = 644.5090 Temp = 298.6456 -PotEng = -3878.1856 E_bond = 0.1668 E_angle = 0.4534 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.7847 -E_coul = 27177.5231 E_long = -31787.1136 Press = 325.5350 -Volume = 10920.4856 ----------------- Step 525000 ----- CPU = 5412.3206 (sec) ---------------- -TotEng = -3334.4227 KinEng = 636.5251 Temp = 294.9461 -PotEng = -3970.9479 E_bond = 0.3991 E_angle = 0.4677 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 812.9540 -E_coul = 27005.3904 E_long = -31790.1591 Press = 1523.7847 -Volume = 10656.3105 ----------------- Step 530000 ----- CPU = 5466.9147 (sec) ---------------- -TotEng = -3316.9168 KinEng = 646.7610 Temp = 299.6891 -PotEng = -3963.6778 E_bond = 0.1018 E_angle = 0.5484 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.2333 -E_coul = 27133.7950 E_long = -31788.3564 Press = -1015.6194 -Volume = 10818.4326 ----------------- Step 535000 ----- CPU = 5521.2251 (sec) ---------------- -TotEng = -3302.8352 KinEng = 643.8918 Temp = 298.3596 -PotEng = -3946.7270 E_bond = 0.2817 E_angle = 0.5750 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.9677 -E_coul = 27069.5635 E_long = -31789.1148 Press = 739.9180 -Volume = 10827.4375 ----------------- Step 540000 ----- CPU = 5577.1609 (sec) ---------------- -TotEng = -3248.6453 KinEng = 659.9977 Temp = 305.8226 -PotEng = -3908.6431 E_bond = 0.2640 E_angle = 0.5055 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 668.3887 -E_coul = 27209.8037 E_long = -31787.6049 Press = -1537.7697 -Volume = 11164.0314 ----------------- Step 545000 ----- CPU = 5632.8852 (sec) ---------------- -TotEng = -3364.6911 KinEng = 631.3129 Temp = 292.5309 -PotEng = -3996.0040 E_bond = 0.1083 E_angle = 0.2234 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.4244 -E_coul = 26987.3424 E_long = -31789.1027 Press = 913.5384 -Volume = 10792.6130 ----------------- Step 550000 ----- CPU = 5687.0748 (sec) ---------------- -TotEng = -3293.6327 KinEng = 657.7901 Temp = 304.7996 -PotEng = -3951.4228 E_bond = 0.2471 E_angle = 0.3785 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.0406 -E_coul = 27063.7598 E_long = -31783.8488 Press = 190.1362 -Volume = 11161.4890 ----------------- Step 555000 ----- CPU = 5741.3759 (sec) ---------------- -TotEng = -3270.2332 KinEng = 656.0936 Temp = 304.0135 -PotEng = -3926.3267 E_bond = 0.2274 E_angle = 0.3602 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.7356 -E_coul = 27100.2933 E_long = -31788.9432 Press = 313.4968 -Volume = 11030.8429 ----------------- Step 560000 ----- CPU = 5796.7347 (sec) ---------------- -TotEng = -3364.9038 KinEng = 644.3982 Temp = 298.5942 -PotEng = -4009.3020 E_bond = 0.0572 E_angle = 0.8614 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 833.5185 -E_coul = 26944.2422 E_long = -31787.9814 Press = 1595.8722 -Volume = 10783.8895 ----------------- Step 565000 ----- CPU = 5850.1473 (sec) ---------------- -TotEng = -3323.4281 KinEng = 643.3838 Temp = 298.1242 -PotEng = -3966.8118 E_bond = 0.2102 E_angle = 0.7819 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 664.1705 -E_coul = 27158.6093 E_long = -31790.5838 Press = -1350.9015 -Volume = 10807.5147 ----------------- Step 570000 ----- CPU = 5904.1886 (sec) ---------------- -TotEng = -3371.2747 KinEng = 614.5109 Temp = 284.7454 -PotEng = -3985.7856 E_bond = 0.1716 E_angle = 0.7487 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.3389 -E_coul = 27028.7468 E_long = -31789.7916 Press = 766.8715 -Volume = 10713.5130 ----------------- Step 575000 ----- CPU = 5960.8527 (sec) ---------------- -TotEng = -3333.4509 KinEng = 648.2571 Temp = 300.3823 -PotEng = -3981.7080 E_bond = 0.1457 E_angle = 0.6219 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.0248 -E_coul = 26998.0795 E_long = -31785.5800 Press = 1360.1160 -Volume = 10645.9430 ----------------- Step 580000 ----- CPU = 6017.5290 (sec) ---------------- -TotEng = -3298.2488 KinEng = 658.1206 Temp = 304.9528 -PotEng = -3956.3695 E_bond = 0.2182 E_angle = 0.6839 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.7412 -E_coul = 27066.9171 E_long = -31787.9299 Press = 636.6410 -Volume = 10585.8390 ----------------- Step 585000 ----- CPU = 6073.6854 (sec) ---------------- -TotEng = -3307.3485 KinEng = 687.0069 Temp = 318.3378 -PotEng = -3994.3554 E_bond = 0.1118 E_angle = 0.8199 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.9771 -E_coul = 27037.9642 E_long = -31788.2285 Press = -129.2235 -Volume = 10966.2310 ----------------- Step 590000 ----- CPU = 6128.1315 (sec) ---------------- -TotEng = -3290.8429 KinEng = 638.3294 Temp = 295.7821 -PotEng = -3929.1722 E_bond = 0.2528 E_angle = 0.7350 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.7699 -E_coul = 27136.8783 E_long = -31787.8083 Press = -417.5810 -Volume = 11105.3980 ----------------- Step 595000 ----- CPU = 6173.5896 (sec) ---------------- -TotEng = -3253.7778 KinEng = 665.2627 Temp = 308.2622 -PotEng = -3919.0405 E_bond = 0.0951 E_angle = 0.8441 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.6244 -E_coul = 27134.3911 E_long = -31788.9952 Press = 550.6310 -Volume = 10814.2201 -adapt lambda = 0.3 q1 = -0.072 q2 = 0.018 ----------------- Step 600000 ----- CPU = 6225.4779 (sec) ---------------- -TotEng = -3312.5902 KinEng = 642.6413 Temp = 297.7801 -PotEng = -3955.2315 E_bond = 0.1468 E_angle = 0.5512 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.3702 -E_coul = 27077.6059 E_long = -31789.9057 Press = 578.6087 -Volume = 10691.7811 ----------------- Step 605000 ----- CPU = 6277.8415 (sec) ---------------- -TotEng = -3256.2626 KinEng = 656.2006 Temp = 304.0631 -PotEng = -3912.4632 E_bond = 0.0802 E_angle = 0.7888 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.6261 -E_coul = 27130.8257 E_long = -31787.7840 Press = 464.3705 -Volume = 10870.1168 ----------------- Step 610000 ----- CPU = 6328.6458 (sec) ---------------- -TotEng = -3334.3628 KinEng = 638.7679 Temp = 295.9853 -PotEng = -3973.1307 E_bond = 0.1425 E_angle = 0.8561 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.7254 -E_coul = 27030.8811 E_long = -31787.7358 Press = 854.9399 -Volume = 10845.7149 ----------------- Step 615000 ----- CPU = 6379.6595 (sec) ---------------- -TotEng = -3336.3545 KinEng = 644.1975 Temp = 298.5012 -PotEng = -3980.5519 E_bond = 0.1820 E_angle = 1.3358 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.5984 -E_coul = 27018.0799 E_long = -31789.7481 Press = 573.4123 -Volume = 10914.7569 ----------------- Step 620000 ----- CPU = 6430.7773 (sec) ---------------- -TotEng = -3360.5037 KinEng = 633.2530 Temp = 293.4299 -PotEng = -3993.7567 E_bond = 0.1685 E_angle = 0.7203 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.1814 -E_coul = 27032.2732 E_long = -31791.1001 Press = 396.2593 -Volume = 10791.9488 ----------------- Step 625000 ----- CPU = 6478.8150 (sec) ---------------- -TotEng = -3255.7498 KinEng = 626.9309 Temp = 290.5004 -PotEng = -3882.6807 E_bond = 0.1258 E_angle = 0.8427 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.9868 -E_coul = 27170.9558 E_long = -31786.5919 Press = 316.0485 -Volume = 11087.7923 ----------------- Step 630000 ----- CPU = 6532.8531 (sec) ---------------- -TotEng = -3263.9094 KinEng = 639.6385 Temp = 296.3888 -PotEng = -3903.5479 E_bond = 0.1016 E_angle = 1.0630 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.3997 -E_coul = 27173.3170 E_long = -31784.4292 Press = -515.4023 -Volume = 10967.1216 ----------------- Step 635000 ----- CPU = 6587.6620 (sec) ---------------- -TotEng = -3282.1650 KinEng = 648.7653 Temp = 300.6178 -PotEng = -3930.9303 E_bond = 0.2893 E_angle = 0.6347 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.5872 -E_coul = 27103.6105 E_long = -31784.0520 Press = 118.8197 -Volume = 10985.7215 ----------------- Step 640000 ----- CPU = 6643.2129 (sec) ---------------- -TotEng = -3274.2724 KinEng = 652.9556 Temp = 302.5595 -PotEng = -3927.2280 E_bond = 0.1297 E_angle = 0.6619 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.7617 -E_coul = 27112.4668 E_long = -31789.2481 Press = 268.2855 -Volume = 10921.0010 ----------------- Step 645000 ----- CPU = 6700.0082 (sec) ---------------- -TotEng = -3230.0984 KinEng = 659.6551 Temp = 305.6638 -PotEng = -3889.7534 E_bond = 0.1908 E_angle = 0.7994 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.9092 -E_coul = 27190.2788 E_long = -31785.9317 Press = -516.7425 -Volume = 11086.1122 ----------------- Step 650000 ----- CPU = 6755.0820 (sec) ---------------- -TotEng = -3238.9919 KinEng = 662.2792 Temp = 306.8798 -PotEng = -3901.2711 E_bond = 0.0882 E_angle = 0.7278 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.0127 -E_coul = 27175.4144 E_long = -31785.5142 Press = -207.9395 -Volume = 10781.6145 ----------------- Step 655000 ----- CPU = 6811.8688 (sec) ---------------- -TotEng = -3274.9027 KinEng = 637.6661 Temp = 295.4748 -PotEng = -3912.5688 E_bond = 0.1644 E_angle = 0.5176 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.1404 -E_coul = 27120.0518 E_long = -31789.4430 Press = 831.4166 -Volume = 10846.3104 ----------------- Step 660000 ----- CPU = 6865.0838 (sec) ---------------- -TotEng = -3298.2850 KinEng = 641.7470 Temp = 297.3658 -PotEng = -3940.0320 E_bond = 0.1616 E_angle = 0.3926 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 818.9572 -E_coul = 27028.8222 E_long = -31788.3656 Press = 1806.7328 -Volume = 10783.4843 ----------------- Step 665000 ----- CPU = 6919.4863 (sec) ---------------- -TotEng = -3354.1884 KinEng = 649.3721 Temp = 300.8990 -PotEng = -4003.5605 E_bond = 0.0815 E_angle = 0.7585 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.7359 -E_coul = 26985.6009 E_long = -31786.7372 Press = 776.4425 -Volume = 10926.9134 ----------------- Step 670000 ----- CPU = 6973.9407 (sec) ---------------- -TotEng = -3296.1787 KinEng = 640.7396 Temp = 296.8990 -PotEng = -3936.9183 E_bond = 0.1113 E_angle = 1.2198 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.1708 -E_coul = 27145.7941 E_long = -31789.2143 Press = -525.2590 -Volume = 10960.0221 ----------------- Step 675000 ----- CPU = 7029.7296 (sec) ---------------- -TotEng = -3285.7964 KinEng = 651.7352 Temp = 301.9940 -PotEng = -3937.5316 E_bond = 0.5046 E_angle = 0.7384 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.2954 -E_coul = 27133.4894 E_long = -31787.5594 Press = -173.9906 -Volume = 10971.2016 ----------------- Step 680000 ----- CPU = 7082.0222 (sec) ---------------- -TotEng = -3308.1470 KinEng = 660.0604 Temp = 305.8516 -PotEng = -3968.2075 E_bond = 0.0630 E_angle = 0.3163 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 829.6179 -E_coul = 26988.5720 E_long = -31786.7767 Press = 1713.0772 -Volume = 10878.7019 ----------------- Step 685000 ----- CPU = 7131.8990 (sec) ---------------- -TotEng = -3294.9893 KinEng = 666.4552 Temp = 308.8148 -PotEng = -3961.4446 E_bond = 0.1258 E_angle = 0.7508 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.9787 -E_coul = 27058.5718 E_long = -31787.8716 Press = 217.4679 -Volume = 10945.3597 ----------------- Step 690000 ----- CPU = 7180.3103 (sec) ---------------- -TotEng = -3366.2558 KinEng = 595.3470 Temp = 275.8655 -PotEng = -3961.6029 E_bond = 0.2823 E_angle = 0.6159 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.9870 -E_coul = 27026.9054 E_long = -31787.3934 Press = 954.9495 -Volume = 10823.8955 ----------------- Step 695000 ----- CPU = 7231.1570 (sec) ---------------- -TotEng = -3387.7535 KinEng = 649.7924 Temp = 301.0938 -PotEng = -4037.5459 E_bond = 0.6124 E_angle = 0.3745 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.0854 -E_coul = 26971.5725 E_long = -31791.1906 Press = -188.5178 -Volume = 11004.7668 -adapt lambda = 0.35 q1 = -0.084 q2 = 0.021 ----------------- Step 700000 ----- CPU = 7285.6866 (sec) ---------------- -TotEng = -3217.0031 KinEng = 679.2256 Temp = 314.7322 -PotEng = -3896.2288 E_bond = 0.1493 E_angle = 1.3250 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.2405 -E_coul = 27132.7499 E_long = -31788.6935 Press = 912.2805 -Volume = 10846.6258 ----------------- Step 705000 ----- CPU = 7336.1168 (sec) ---------------- -TotEng = -3294.0433 KinEng = 677.6658 Temp = 314.0095 -PotEng = -3971.7091 E_bond = 0.1268 E_angle = 0.3780 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.5086 -E_coul = 27083.7339 E_long = -31788.4563 Press = -243.7789 -Volume = 10906.5036 ----------------- Step 710000 ----- CPU = 7387.1806 (sec) ---------------- -TotEng = -3304.9648 KinEng = 633.7775 Temp = 293.6730 -PotEng = -3938.7424 E_bond = 0.2731 E_angle = 0.7729 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.2525 -E_coul = 27131.1767 E_long = -31788.2176 Press = -496.9016 -Volume = 11094.7687 ----------------- Step 715000 ----- CPU = 7436.4941 (sec) ---------------- -TotEng = -3297.2758 KinEng = 636.0344 Temp = 294.7187 -PotEng = -3933.3102 E_bond = 0.3507 E_angle = 0.4682 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.7741 -E_coul = 27082.0674 E_long = -31788.9706 Press = 909.3768 -Volume = 10717.7334 ----------------- Step 720000 ----- CPU = 7487.3830 (sec) ---------------- -TotEng = -3358.4279 KinEng = 634.5487 Temp = 294.0303 -PotEng = -3992.9767 E_bond = 0.1228 E_angle = 0.6535 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.6249 -E_coul = 27033.2363 E_long = -31788.6142 Press = -203.7061 -Volume = 11062.9813 ----------------- Step 725000 ----- CPU = 7542.5698 (sec) ---------------- -TotEng = -3273.7622 KinEng = 648.0850 Temp = 300.3026 -PotEng = -3921.8473 E_bond = 0.0643 E_angle = 1.0307 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 830.8892 -E_coul = 27032.3411 E_long = -31786.1726 Press = 1973.2144 -Volume = 10860.9264 ----------------- Step 730000 ----- CPU = 7598.0843 (sec) ---------------- -TotEng = -3341.8103 KinEng = 637.5900 Temp = 295.4396 -PotEng = -3979.4003 E_bond = 0.1386 E_angle = 0.9444 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.7774 -E_coul = 27028.7653 E_long = -31791.0260 Press = 256.4915 -Volume = 11163.4479 ----------------- Step 735000 ----- CPU = 7653.4410 (sec) ---------------- -TotEng = -3289.0544 KinEng = 647.7259 Temp = 300.1362 -PotEng = -3936.7804 E_bond = 0.3410 E_angle = 0.7877 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.1750 -E_coul = 27143.7249 E_long = -31788.8090 Press = -875.2039 -Volume = 11212.8630 ----------------- Step 740000 ----- CPU = 7707.1645 (sec) ---------------- -TotEng = -3358.1822 KinEng = 644.4884 Temp = 298.6360 -PotEng = -4002.6706 E_bond = 0.2206 E_angle = 0.3686 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.7510 -E_coul = 27019.5482 E_long = -31789.5590 Press = -296.8295 -Volume = 11087.4974 ----------------- Step 745000 ----- CPU = 7762.2139 (sec) ---------------- -TotEng = -3322.8226 KinEng = 640.4921 Temp = 296.7843 -PotEng = -3963.3148 E_bond = 0.5264 E_angle = 0.6981 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.9409 -E_coul = 27108.3969 E_long = -31790.8771 Press = -873.1344 -Volume = 11036.6057 ----------------- Step 750000 ----- CPU = 7818.1961 (sec) ---------------- -TotEng = -3261.5080 KinEng = 656.8743 Temp = 304.3753 -PotEng = -3918.3823 E_bond = 0.1153 E_angle = 1.5260 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.9149 -E_coul = 27126.5088 E_long = -31786.4472 Press = 279.7475 -Volume = 11018.0680 ----------------- Step 755000 ----- CPU = 7873.4101 (sec) ---------------- -TotEng = -3358.9061 KinEng = 612.3912 Temp = 283.7632 -PotEng = -3971.2973 E_bond = 0.1262 E_angle = 1.0987 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 673.8608 -E_coul = 27141.5018 E_long = -31787.8849 Press = -1651.4391 -Volume = 11149.7921 ----------------- Step 760000 ----- CPU = 7928.4830 (sec) ---------------- -TotEng = -3322.4022 KinEng = 626.7835 Temp = 290.4321 -PotEng = -3949.1857 E_bond = 0.5796 E_angle = 0.8296 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.0486 -E_coul = 27072.9916 E_long = -31788.6352 Press = 416.4106 -Volume = 10915.9107 ----------------- Step 765000 ----- CPU = 7980.2724 (sec) ---------------- -TotEng = -3312.1873 KinEng = 661.6537 Temp = 306.5899 -PotEng = -3973.8410 E_bond = 0.2456 E_angle = 0.3815 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.7960 -E_coul = 27055.0157 E_long = -31788.2798 Press = 368.4283 -Volume = 10859.9959 ----------------- Step 770000 ----- CPU = 8032.1824 (sec) ---------------- -TotEng = -3340.0380 KinEng = 631.4028 Temp = 292.5726 -PotEng = -3971.4409 E_bond = 0.1195 E_angle = 0.7137 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.5057 -E_coul = 27041.6851 E_long = -31786.4649 Press = 85.3901 -Volume = 11129.1839 ----------------- Step 775000 ----- CPU = 8087.4428 (sec) ---------------- -TotEng = -3297.4967 KinEng = 651.8676 Temp = 302.0554 -PotEng = -3949.3643 E_bond = 0.1697 E_angle = 0.6461 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.2546 -E_coul = 27044.5097 E_long = -31782.9444 Press = 874.4362 -Volume = 11071.9584 ----------------- Step 780000 ----- CPU = 8142.6960 (sec) ---------------- -TotEng = -3258.9155 KinEng = 658.9523 Temp = 305.3382 -PotEng = -3917.8677 E_bond = 0.5309 E_angle = 0.5200 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.0800 -E_coul = 27148.9348 E_long = -31785.9335 Press = -513.2991 -Volume = 11125.6528 ----------------- Step 785000 ----- CPU = 8197.1595 (sec) ---------------- -TotEng = -3282.6124 KinEng = 661.2103 Temp = 306.3845 -PotEng = -3943.8227 E_bond = 0.3054 E_angle = 0.6742 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 661.9576 -E_coul = 27180.7269 E_long = -31787.4869 Press = -1814.9670 -Volume = 11195.7901 ----------------- Step 790000 ----- CPU = 8251.2161 (sec) ---------------- -TotEng = -3306.8918 KinEng = 659.1126 Temp = 305.4125 -PotEng = -3966.0044 E_bond = 0.3251 E_angle = 0.5274 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.2890 -E_coul = 27052.5946 E_long = -31785.7406 Press = 725.9066 -Volume = 10798.9775 ----------------- Step 795000 ----- CPU = 8306.7999 (sec) ---------------- -TotEng = -3384.9481 KinEng = 611.3216 Temp = 283.2676 -PotEng = -3996.2697 E_bond = 0.1681 E_angle = 0.2993 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.2936 -E_coul = 27083.0548 E_long = -31787.0856 Press = -864.2662 -Volume = 10780.9654 -adapt lambda = 0.4 q1 = -0.096 q2 = 0.024 ----------------- Step 800000 ----- CPU = 8362.2872 (sec) ---------------- -TotEng = -3277.3901 KinEng = 662.0178 Temp = 306.7586 -PotEng = -3939.4079 E_bond = 0.2345 E_angle = 0.6891 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.9246 -E_coul = 27074.2265 E_long = -31789.4825 Press = 675.9480 -Volume = 10952.0507 ----------------- Step 805000 ----- CPU = 8413.1298 (sec) ---------------- -TotEng = -3319.4741 KinEng = 654.0524 Temp = 303.0677 -PotEng = -3973.5265 E_bond = 0.4642 E_angle = 0.5009 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.5197 -E_coul = 27009.1691 E_long = -31789.1803 Press = 1232.1617 -Volume = 10910.8688 ----------------- Step 810000 ----- CPU = 8463.2591 (sec) ---------------- -TotEng = -3276.7631 KinEng = 655.7413 Temp = 303.8503 -PotEng = -3932.5044 E_bond = 0.3204 E_angle = 0.6235 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.0267 -E_coul = 27099.4852 E_long = -31789.9603 Press = 691.8649 -Volume = 10914.0041 ----------------- Step 815000 ----- CPU = 8515.0149 (sec) ---------------- -TotEng = -3307.4804 KinEng = 649.5808 Temp = 300.9957 -PotEng = -3957.0612 E_bond = 0.2799 E_angle = 1.1854 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.6243 -E_coul = 27117.4942 E_long = -31788.6450 Press = -494.3504 -Volume = 10868.0888 ----------------- Step 820000 ----- CPU = 8564.8640 (sec) ---------------- -TotEng = -3340.4419 KinEng = 621.1159 Temp = 287.8060 -PotEng = -3961.5578 E_bond = 0.4558 E_angle = 0.5496 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.4666 -E_coul = 27080.8048 E_long = -31787.8347 Press = 187.3428 -Volume = 10855.6817 ----------------- Step 825000 ----- CPU = 8619.7119 (sec) ---------------- -TotEng = -3339.9061 KinEng = 609.3683 Temp = 282.3625 -PotEng = -3949.2744 E_bond = 0.3393 E_angle = 1.1833 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.2929 -E_coul = 27102.2996 E_long = -31786.3895 Press = -399.6884 -Volume = 11007.9623 ----------------- Step 830000 ----- CPU = 8675.3100 (sec) ---------------- -TotEng = -3278.1011 KinEng = 651.4432 Temp = 301.8587 -PotEng = -3929.5442 E_bond = 0.1625 E_angle = 0.6956 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.7619 -E_coul = 27075.5275 E_long = -31787.6917 Press = 1181.6833 -Volume = 10802.5414 ----------------- Step 835000 ----- CPU = 8729.2244 (sec) ---------------- -TotEng = -3296.6351 KinEng = 644.4004 Temp = 298.5953 -PotEng = -3941.0355 E_bond = 0.0947 E_angle = 1.4128 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.1812 -E_coul = 27144.0837 E_long = -31788.8079 Press = -406.6592 -Volume = 10743.9067 ----------------- Step 840000 ----- CPU = 8785.1868 (sec) ---------------- -TotEng = -3269.0157 KinEng = 657.7252 Temp = 304.7696 -PotEng = -3926.7410 E_bond = 0.0691 E_angle = 1.6957 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.0671 -E_coul = 27119.1369 E_long = -31789.7097 Press = 79.3467 -Volume = 10974.6819 ----------------- Step 845000 ----- CPU = 8840.4076 (sec) ---------------- -TotEng = -3291.8646 KinEng = 662.4229 Temp = 306.9464 -PotEng = -3954.2875 E_bond = 0.2699 E_angle = 0.9750 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.1744 -E_coul = 27095.2758 E_long = -31786.9826 Press = -241.3484 -Volume = 11124.4622 ----------------- Step 850000 ----- CPU = 8894.6695 (sec) ---------------- -TotEng = -3335.2613 KinEng = 645.4212 Temp = 299.0683 -PotEng = -3980.6825 E_bond = 0.4345 E_angle = 1.4760 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.0980 -E_coul = 27106.5366 E_long = -31789.2277 Press = -1074.2234 -Volume = 11003.7961 ----------------- Step 855000 ----- CPU = 8948.5818 (sec) ---------------- -TotEng = -3268.5906 KinEng = 656.9753 Temp = 304.4221 -PotEng = -3925.5660 E_bond = 0.3079 E_angle = 1.9022 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.3951 -E_coul = 27148.6283 E_long = -31787.7994 Press = -731.3476 -Volume = 11168.0224 ----------------- Step 860000 ----- CPU = 9003.3674 (sec) ---------------- -TotEng = -3294.4197 KinEng = 659.2255 Temp = 305.4648 -PotEng = -3953.6452 E_bond = 0.0903 E_angle = 1.9625 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.3977 -E_coul = 27096.3623 E_long = -31787.4580 Press = -296.8278 -Volume = 11042.7100 ----------------- Step 865000 ----- CPU = 9058.3577 (sec) ---------------- -TotEng = -3260.6872 KinEng = 674.0183 Temp = 312.3193 -PotEng = -3934.7055 E_bond = 0.2464 E_angle = 1.7157 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.7474 -E_coul = 27069.4711 E_long = -31788.8861 Press = 1225.3801 -Volume = 10869.7333 ----------------- Step 870000 ----- CPU = 9112.9153 (sec) ---------------- -TotEng = -3340.2901 KinEng = 627.5866 Temp = 290.8043 -PotEng = -3967.8768 E_bond = 0.2520 E_angle = 1.2245 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.9125 -E_coul = 27102.7777 E_long = -31791.0435 Press = -458.0254 -Volume = 10894.7827 ----------------- Step 875000 ----- CPU = 9167.5788 (sec) ---------------- -TotEng = -3392.6303 KinEng = 641.8330 Temp = 297.4056 -PotEng = -4034.4634 E_bond = 0.1902 E_angle = 1.1827 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.2482 -E_coul = 27037.7537 E_long = -31790.8381 Press = -1017.9522 -Volume = 10890.8156 ----------------- Step 880000 ----- CPU = 9222.7633 (sec) ---------------- -TotEng = -3361.7052 KinEng = 640.6567 Temp = 296.8606 -PotEng = -4002.3619 E_bond = 0.1608 E_angle = 2.1361 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.5838 -E_coul = 27006.5917 E_long = -31788.8343 Press = 229.3726 -Volume = 11009.0870 ----------------- Step 885000 ----- CPU = 9277.3558 (sec) ---------------- -TotEng = -3275.8331 KinEng = 641.2676 Temp = 297.1436 -PotEng = -3917.1007 E_bond = 0.2790 E_angle = 1.6801 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.2622 -E_coul = 27076.8539 E_long = -31786.1759 Press = 1138.8214 -Volume = 11123.6040 ----------------- Step 890000 ----- CPU = 9332.7859 (sec) ---------------- -TotEng = -3356.3729 KinEng = 639.8434 Temp = 296.4837 -PotEng = -3996.2162 E_bond = 0.2238 E_angle = 0.6979 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.9020 -E_coul = 27055.2476 E_long = -31788.2875 Press = -307.9895 -Volume = 10905.8936 ----------------- Step 895000 ----- CPU = 9388.2937 (sec) ---------------- -TotEng = -3333.3759 KinEng = 602.8133 Temp = 279.3251 -PotEng = -3936.1892 E_bond = 0.2143 E_angle = 1.3661 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.3233 -E_coul = 27126.9024 E_long = -31788.9953 Press = -442.9180 -Volume = 11044.0725 -adapt lambda = 0.45 q1 = -0.108 q2 = 0.027 ----------------- Step 900000 ----- CPU = 9442.0420 (sec) ---------------- -TotEng = -3304.8370 KinEng = 650.3896 Temp = 301.3705 -PotEng = -3955.2266 E_bond = 0.5269 E_angle = 3.2417 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.5702 -E_coul = 27054.8159 E_long = -31790.3812 Press = 434.9728 -Volume = 11111.8723 ----------------- Step 905000 ----- CPU = 9492.8912 (sec) ---------------- -TotEng = -3411.7343 KinEng = 635.6877 Temp = 294.5581 -PotEng = -4047.4220 E_bond = 0.1228 E_angle = 1.2947 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.7690 -E_coul = 26966.7438 E_long = -31787.3524 Press = 55.7056 -Volume = 10726.5858 ----------------- Step 910000 ----- CPU = 9542.6243 (sec) ---------------- -TotEng = -3335.1031 KinEng = 628.9080 Temp = 291.4166 -PotEng = -3964.0111 E_bond = 0.3926 E_angle = 1.6721 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.8069 -E_coul = 27083.7568 E_long = -31788.6395 Press = -139.6697 -Volume = 10850.9236 ----------------- Step 915000 ----- CPU = 9593.9925 (sec) ---------------- -TotEng = -3243.4798 KinEng = 660.0597 Temp = 305.8513 -PotEng = -3903.5395 E_bond = 0.0318 E_angle = 0.4872 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.0558 -E_coul = 27183.0081 E_long = -31790.1224 Press = -462.8289 -Volume = 11133.4669 ----------------- Step 920000 ----- CPU = 9645.3740 (sec) ---------------- -TotEng = -3313.9021 KinEng = 647.5053 Temp = 300.0340 -PotEng = -3961.4074 E_bond = 1.3036 E_angle = 1.5327 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.6948 -E_coul = 27091.5779 E_long = -31786.5163 Press = 12.8854 -Volume = 10779.0194 ----------------- Step 925000 ----- CPU = 9699.5207 (sec) ---------------- -TotEng = -3303.0060 KinEng = 653.4905 Temp = 302.8074 -PotEng = -3956.4965 E_bond = 0.1566 E_angle = 1.0315 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.3152 -E_coul = 27054.4935 E_long = -31788.4934 Press = 508.5063 -Volume = 11172.2774 ----------------- Step 930000 ----- CPU = 9754.3837 (sec) ---------------- -TotEng = -3295.4003 KinEng = 639.1331 Temp = 296.1546 -PotEng = -3934.5334 E_bond = 0.2950 E_angle = 1.2139 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.1076 -E_coul = 27109.3092 E_long = -31789.4591 Press = 280.9056 -Volume = 10918.8729 ----------------- Step 935000 ----- CPU = 9809.6285 (sec) ---------------- -TotEng = -3265.4618 KinEng = 687.0924 Temp = 318.3775 -PotEng = -3952.5543 E_bond = 0.1803 E_angle = 1.4360 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.9597 -E_coul = 27115.0617 E_long = -31789.1919 Press = -614.9306 -Volume = 11046.7887 ----------------- Step 940000 ----- CPU = 9863.3801 (sec) ---------------- -TotEng = -3302.4704 KinEng = 664.2604 Temp = 307.7978 -PotEng = -3966.7308 E_bond = 0.2287 E_angle = 1.2835 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.3464 -E_coul = 27049.7261 E_long = -31788.3156 Press = 59.1931 -Volume = 11115.0000 ----------------- Step 945000 ----- CPU = 9916.9566 (sec) ---------------- -TotEng = -3222.3796 KinEng = 670.3013 Temp = 310.5969 -PotEng = -3892.6809 E_bond = 0.3526 E_angle = 0.7978 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 687.4389 -E_coul = 27207.7876 E_long = -31789.0578 Press = -592.9405 -Volume = 11071.7914 ----------------- Step 950000 ----- CPU = 9970.4194 (sec) ---------------- -TotEng = -3348.6326 KinEng = 624.9202 Temp = 289.5688 -PotEng = -3973.5528 E_bond = 0.2477 E_angle = 1.1225 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.7616 -E_coul = 27062.0718 E_long = -31787.7564 Press = -320.2929 -Volume = 11064.6455 ----------------- Step 955000 ----- CPU = 10025.3816 (sec) ---------------- -TotEng = -3375.0713 KinEng = 636.6621 Temp = 295.0096 -PotEng = -4011.7334 E_bond = 0.2801 E_angle = 1.1140 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.4535 -E_coul = 27021.3697 E_long = -31788.9507 Press = 152.9228 -Volume = 10690.8871 ----------------- Step 960000 ----- CPU = 10081.3821 (sec) ---------------- -TotEng = -3307.0977 KinEng = 648.5520 Temp = 300.5190 -PotEng = -3955.6497 E_bond = 0.1850 E_angle = 1.5141 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.0963 -E_coul = 27096.8088 E_long = -31786.2539 Press = -550.2331 -Volume = 11142.1490 ----------------- Step 965000 ----- CPU = 10136.3218 (sec) ---------------- -TotEng = -3290.7763 KinEng = 617.9604 Temp = 286.3438 -PotEng = -3908.7367 E_bond = 0.0946 E_angle = 1.2473 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.1689 -E_coul = 27147.4766 E_long = -31785.7240 Press = -219.6550 -Volume = 11162.3858 ----------------- Step 970000 ----- CPU = 10192.2573 (sec) ---------------- -TotEng = -3289.2196 KinEng = 645.4660 Temp = 299.0891 -PotEng = -3934.6856 E_bond = 0.3575 E_angle = 1.7221 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.6026 -E_coul = 27159.8699 E_long = -31788.2376 Press = -992.6378 -Volume = 11120.4602 ----------------- Step 975000 ----- CPU = 10247.5080 (sec) ---------------- -TotEng = -3274.8977 KinEng = 692.0960 Temp = 320.6960 -PotEng = -3966.9938 E_bond = 0.0492 E_angle = 0.7492 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.1195 -E_coul = 27068.7239 E_long = -31788.6356 Press = -104.1141 -Volume = 11020.8260 ----------------- Step 980000 ----- CPU = 10302.2408 (sec) ---------------- -TotEng = -3266.9237 KinEng = 668.6154 Temp = 309.8158 -PotEng = -3935.5391 E_bond = 0.7996 E_angle = 1.2809 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 673.8644 -E_coul = 27177.9277 E_long = -31789.4117 Press = -1165.3465 -Volume = 10992.9357 ----------------- Step 985000 ----- CPU = 10356.8085 (sec) ---------------- -TotEng = -3297.0181 KinEng = 615.0544 Temp = 284.9972 -PotEng = -3912.0725 E_bond = 0.2289 E_angle = 1.0159 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.8220 -E_coul = 27122.6934 E_long = -31785.8328 Press = 359.0478 -Volume = 11007.1483 ----------------- Step 990000 ----- CPU = 10412.2927 (sec) ---------------- -TotEng = -3278.1061 KinEng = 695.1851 Temp = 322.1274 -PotEng = -3973.2913 E_bond = 0.1129 E_angle = 1.2532 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 818.4670 -E_coul = 26996.3652 E_long = -31789.4896 Press = 1448.2628 -Volume = 10947.6394 ----------------- Step 995000 ----- CPU = 10467.6111 (sec) ---------------- -TotEng = -3320.0994 KinEng = 660.5926 Temp = 306.0982 -PotEng = -3980.6920 E_bond = 0.1866 E_angle = 1.5858 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.9280 -E_coul = 27026.3032 E_long = -31787.6956 Press = 735.7981 -Volume = 10850.7671 -adapt lambda = 0.5 q1 = -0.12 q2 = 0.03 ----------------- Step 1000000 ----- CPU = 10523.2612 (sec) ---------------- -TotEng = -3324.3519 KinEng = 659.7629 Temp = 305.7138 -PotEng = -3984.1147 E_bond = 0.2577 E_angle = 1.0191 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.5196 -E_coul = 27036.1246 E_long = -31789.0357 Press = 58.2207 -Volume = 11081.9918 ----------------- Step 1005000 ----- CPU = 10575.7442 (sec) ---------------- -TotEng = -3331.6220 KinEng = 646.7706 Temp = 299.6936 -PotEng = -3978.3926 E_bond = 0.2493 E_angle = 0.5906 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.6627 -E_coul = 27073.6688 E_long = -31788.5640 Press = -363.6099 -Volume = 10927.4670 ----------------- Step 1010000 ----- CPU = 10627.4542 (sec) ---------------- -TotEng = -3262.2585 KinEng = 644.7089 Temp = 298.7382 -PotEng = -3906.9674 E_bond = 0.2184 E_angle = 0.6500 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.0194 -E_coul = 27197.3470 E_long = -31788.2024 Press = -1155.3415 -Volume = 11145.2110 ----------------- Step 1015000 ----- CPU = 10679.9984 (sec) ---------------- -TotEng = -3251.7454 KinEng = 638.9184 Temp = 296.0551 -PotEng = -3890.6638 E_bond = 0.1191 E_angle = 0.4295 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.1514 -E_coul = 27150.5061 E_long = -31785.8700 Press = 206.5148 -Volume = 11191.6245 ----------------- Step 1020000 ----- CPU = 10730.7583 (sec) ---------------- -TotEng = -3281.0629 KinEng = 642.8048 Temp = 297.8559 -PotEng = -3923.8677 E_bond = 0.2097 E_angle = 0.7481 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.6892 -E_coul = 27152.9464 E_long = -31787.4613 Press = -241.7638 -Volume = 10999.3540 ----------------- Step 1025000 ----- CPU = 10784.4928 (sec) ---------------- -TotEng = -3293.8353 KinEng = 667.8071 Temp = 309.4412 -PotEng = -3961.6424 E_bond = 0.1209 E_angle = 0.4754 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.6936 -E_coul = 27111.4417 E_long = -31788.3739 Press = -613.1588 -Volume = 11101.0779 ----------------- Step 1030000 ----- CPU = 10840.8561 (sec) ---------------- -TotEng = -3256.6842 KinEng = 652.5039 Temp = 302.3502 -PotEng = -3909.1880 E_bond = 0.3967 E_angle = 0.5788 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.9010 -E_coul = 27130.3642 E_long = -31780.4287 Press = 392.0422 -Volume = 10894.0913 ----------------- Step 1035000 ----- CPU = 10895.8706 (sec) ---------------- -TotEng = -3303.8793 KinEng = 674.5432 Temp = 312.5625 -PotEng = -3978.4225 E_bond = 0.2042 E_angle = 0.7450 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.0328 -E_coul = 27026.4595 E_long = -31788.8640 Press = 364.1375 -Volume = 11163.0306 ----------------- Step 1040000 ----- CPU = 10950.7841 (sec) ---------------- -TotEng = -3319.4198 KinEng = 644.8406 Temp = 298.7992 -PotEng = -3964.2604 E_bond = 0.1606 E_angle = 0.7079 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.8506 -E_coul = 27096.6021 E_long = -31787.5816 Press = -872.6897 -Volume = 11163.8598 ----------------- Step 1045000 ----- CPU = 11006.6700 (sec) ---------------- -TotEng = -3283.3595 KinEng = 661.1955 Temp = 306.3776 -PotEng = -3944.5550 E_bond = 0.4351 E_angle = 0.8025 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.4328 -E_coul = 27082.9635 E_long = -31788.1889 Press = 560.3043 -Volume = 10764.1098 ----------------- Step 1050000 ----- CPU = 11062.0416 (sec) ---------------- -TotEng = -3246.6389 KinEng = 667.5454 Temp = 309.3200 -PotEng = -3914.1843 E_bond = 0.2121 E_angle = 0.7732 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.4261 -E_coul = 27165.0186 E_long = -31786.6143 Press = -281.1456 -Volume = 11085.7939 ----------------- Step 1055000 ----- CPU = 11117.4985 (sec) ---------------- -TotEng = -3268.8409 KinEng = 647.4990 Temp = 300.0311 -PotEng = -3916.3398 E_bond = 0.3605 E_angle = 1.3676 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.3448 -E_coul = 27128.8085 E_long = -31787.2213 Press = -131.7211 -Volume = 11083.6299 ----------------- Step 1060000 ----- CPU = 11172.7755 (sec) ---------------- -TotEng = -3300.7326 KinEng = 652.8138 Temp = 302.4938 -PotEng = -3953.5464 E_bond = 0.0415 E_angle = 0.4813 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 813.8723 -E_coul = 27021.5720 E_long = -31789.5135 Press = 1773.8091 -Volume = 10698.7879 ----------------- Step 1065000 ----- CPU = 11227.7519 (sec) ---------------- -TotEng = -3253.4009 KinEng = 633.3417 Temp = 293.4710 -PotEng = -3886.7427 E_bond = 0.1971 E_angle = 1.0702 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.8093 -E_coul = 27142.1068 E_long = -31784.9261 Press = 446.1194 -Volume = 11099.2808 ----------------- Step 1070000 ----- CPU = 11282.6522 (sec) ---------------- -TotEng = -3279.2949 KinEng = 665.9091 Temp = 308.5617 -PotEng = -3945.2040 E_bond = 0.3048 E_angle = 0.4309 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.2854 -E_coul = 27122.9062 E_long = -31787.1313 Press = -554.1350 -Volume = 10991.0092 ----------------- Step 1075000 ----- CPU = 11337.1254 (sec) ---------------- -TotEng = -3268.2498 KinEng = 680.3346 Temp = 315.2461 -PotEng = -3948.5843 E_bond = 0.2156 E_angle = 0.9264 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.1369 -E_coul = 27083.0324 E_long = -31788.8956 Press = 205.7084 -Volume = 11111.1090 ----------------- Step 1080000 ----- CPU = 11390.0160 (sec) ---------------- -TotEng = -3273.8415 KinEng = 673.6637 Temp = 312.1550 -PotEng = -3947.5053 E_bond = 0.6148 E_angle = 0.2811 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 665.1057 -E_coul = 27173.6857 E_long = -31787.1926 Press = -1747.3880 -Volume = 11112.5924 ----------------- Step 1085000 ----- CPU = 11445.1400 (sec) ---------------- -TotEng = -3348.6380 KinEng = 607.0541 Temp = 281.2901 -PotEng = -3955.6921 E_bond = 0.1432 E_angle = 0.5421 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.0782 -E_coul = 27089.1994 E_long = -31785.6551 Press = -22.1023 -Volume = 10903.1932 ----------------- Step 1090000 ----- CPU = 11499.7451 (sec) ---------------- -TotEng = -3308.5953 KinEng = 633.1751 Temp = 293.3938 -PotEng = -3941.7705 E_bond = 0.6257 E_angle = 0.7898 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.0298 -E_coul = 27072.9422 E_long = -31786.1580 Press = 928.7199 -Volume = 10750.0841 ----------------- Step 1095000 ----- CPU = 11553.5114 (sec) ---------------- -TotEng = -3248.0031 KinEng = 681.4997 Temp = 315.7860 -PotEng = -3929.5028 E_bond = 0.5458 E_angle = 0.4723 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.0989 -E_coul = 27130.0719 E_long = -31787.6918 Press = -511.4830 -Volume = 11348.6983 -adapt lambda = 0.55 q1 = -0.132 q2 = 0.033 ----------------- Step 1100000 ----- CPU = 11607.5921 (sec) ---------------- -TotEng = -3329.5131 KinEng = 646.2058 Temp = 299.4318 -PotEng = -3975.7190 E_bond = 0.3751 E_angle = 0.6949 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.6861 -E_coul = 27049.1892 E_long = -31789.6643 Press = 431.0857 -Volume = 11009.1640 ----------------- Step 1105000 ----- CPU = 11658.1586 (sec) ---------------- -TotEng = -3297.2093 KinEng = 665.6420 Temp = 308.4380 -PotEng = -3962.8513 E_bond = 0.2323 E_angle = 0.6521 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.8462 -E_coul = 27026.3313 E_long = -31789.9132 Press = 1005.8304 -Volume = 10978.4645 ----------------- Step 1110000 ----- CPU = 11709.6561 (sec) ---------------- -TotEng = -3326.0860 KinEng = 611.9554 Temp = 283.5613 -PotEng = -3938.0414 E_bond = 0.2102 E_angle = 0.5825 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.0139 -E_coul = 27160.0085 E_long = -31788.8565 Press = -881.8958 -Volume = 11036.3298 ----------------- Step 1115000 ----- CPU = 11760.6619 (sec) ---------------- -TotEng = -3302.4745 KinEng = 652.9833 Temp = 302.5723 -PotEng = -3955.4579 E_bond = 0.2402 E_angle = 0.4046 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.3093 -E_coul = 27125.3267 E_long = -31790.7386 Press = -342.8144 -Volume = 10817.4745 ----------------- Step 1120000 ----- CPU = 11812.7009 (sec) ---------------- -TotEng = -3302.3393 KinEng = 626.4723 Temp = 290.2879 -PotEng = -3928.8116 E_bond = 0.3098 E_angle = 1.1179 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.7125 -E_coul = 27097.3559 E_long = -31789.3076 Press = 706.4928 -Volume = 10980.1006 ----------------- Step 1125000 ----- CPU = 11868.4777 (sec) ---------------- -TotEng = -3261.6834 KinEng = 655.2455 Temp = 303.6206 -PotEng = -3916.9289 E_bond = 0.2116 E_angle = 0.4098 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.4332 -E_coul = 27178.3408 E_long = -31790.3243 Press = -506.5394 -Volume = 10969.1701 ----------------- Step 1130000 ----- CPU = 11924.5621 (sec) ---------------- -TotEng = -3333.3160 KinEng = 657.4198 Temp = 304.6281 -PotEng = -3990.7359 E_bond = 0.0915 E_angle = 0.7908 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.7088 -E_coul = 27007.8900 E_long = -31790.2170 Press = 818.1774 -Volume = 10804.3491 ----------------- Step 1135000 ----- CPU = 11981.0441 (sec) ---------------- -TotEng = -3293.4935 KinEng = 652.5754 Temp = 302.3833 -PotEng = -3946.0689 E_bond = 0.3279 E_angle = 0.6116 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.9565 -E_coul = 27066.7005 E_long = -31789.6654 Press = 705.7305 -Volume = 10963.1301 ----------------- Step 1140000 ----- CPU = 12036.2023 (sec) ---------------- -TotEng = -3253.5527 KinEng = 652.6359 Temp = 302.4114 -PotEng = -3906.1886 E_bond = 0.1476 E_angle = 1.3427 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.7352 -E_coul = 27153.7500 E_long = -31788.1639 Press = -64.6280 -Volume = 11139.0065 ----------------- Step 1145000 ----- CPU = 12091.3929 (sec) ---------------- -TotEng = -3244.2093 KinEng = 658.7013 Temp = 305.2219 -PotEng = -3902.9106 E_bond = 0.1922 E_angle = 0.8045 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.4129 -E_coul = 27174.7837 E_long = -31786.1039 Press = -342.7441 -Volume = 11080.9719 ----------------- Step 1150000 ----- CPU = 12146.0755 (sec) ---------------- -TotEng = -3243.6468 KinEng = 676.0547 Temp = 313.2629 -PotEng = -3919.7016 E_bond = 0.1163 E_angle = 0.5388 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.6728 -E_coul = 27145.3044 E_long = -31789.3339 Press = -47.5461 -Volume = 10958.4529 ----------------- Step 1155000 ----- CPU = 12201.5242 (sec) ---------------- -TotEng = -3237.9549 KinEng = 627.2573 Temp = 290.6517 -PotEng = -3865.2121 E_bond = 0.1438 E_angle = 0.3854 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.7610 -E_coul = 27174.9417 E_long = -31786.4440 Press = 724.7162 -Volume = 11150.0025 ----------------- Step 1160000 ----- CPU = 12257.7905 (sec) ---------------- -TotEng = -3341.9519 KinEng = 619.1761 Temp = 286.9071 -PotEng = -3961.1279 E_bond = 0.0734 E_angle = 0.6701 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.7265 -E_coul = 27078.6087 E_long = -31789.2067 Press = 118.0856 -Volume = 10887.5753 ----------------- Step 1165000 ----- CPU = 12313.1586 (sec) ---------------- -TotEng = -3351.6910 KinEng = 644.5478 Temp = 298.6636 -PotEng = -3996.2388 E_bond = 0.1927 E_angle = 0.5259 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.4988 -E_coul = 27045.6177 E_long = -31788.0738 Press = -270.8636 -Volume = 10868.0962 ----------------- Step 1170000 ----- CPU = 12368.3249 (sec) ---------------- -TotEng = -3308.3621 KinEng = 647.4077 Temp = 299.9888 -PotEng = -3955.7698 E_bond = 0.2955 E_angle = 0.7559 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.6785 -E_coul = 27044.8008 E_long = -31785.3005 Press = 583.9736 -Volume = 10900.5697 ----------------- Step 1175000 ----- CPU = 12423.0812 (sec) ---------------- -TotEng = -3292.6550 KinEng = 641.9136 Temp = 297.4430 -PotEng = -3934.5686 E_bond = 0.1344 E_angle = 0.4073 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.3331 -E_coul = 27143.2428 E_long = -31787.6861 Press = -419.5186 -Volume = 10950.0360 ----------------- Step 1180000 ----- CPU = 12478.3217 (sec) ---------------- -TotEng = -3221.6591 KinEng = 663.2007 Temp = 307.3068 -PotEng = -3884.8598 E_bond = 0.2586 E_angle = 0.8606 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.1240 -E_coul = 27193.8069 E_long = -31788.9100 Press = -406.0614 -Volume = 11184.2677 ----------------- Step 1185000 ----- CPU = 12534.2530 (sec) ---------------- -TotEng = -3296.6864 KinEng = 647.5696 Temp = 300.0638 -PotEng = -3944.2559 E_bond = 0.1774 E_angle = 0.5596 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.9442 -E_coul = 27127.8147 E_long = -31785.7518 Press = -640.1528 -Volume = 11031.7913 ----------------- Step 1190000 ----- CPU = 12590.3403 (sec) ---------------- -TotEng = -3337.3375 KinEng = 646.0389 Temp = 299.3545 -PotEng = -3983.3765 E_bond = 0.1028 E_angle = 0.8640 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.0781 -E_coul = 27039.4507 E_long = -31789.8721 Press = 264.1346 -Volume = 10912.9197 ----------------- Step 1195000 ----- CPU = 12645.2585 (sec) ---------------- -TotEng = -3326.2564 KinEng = 678.0113 Temp = 314.1695 -PotEng = -4004.2677 E_bond = 0.2149 E_angle = 0.3335 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.1338 -E_coul = 27027.3984 E_long = -31790.3484 Press = -88.3262 -Volume = 10973.8283 -adapt lambda = 0.6 q1 = -0.144 q2 = 0.036 ----------------- Step 1200000 ----- CPU = 12700.0811 (sec) ---------------- -TotEng = -3256.6252 KinEng = 660.6439 Temp = 306.1220 -PotEng = -3917.2691 E_bond = 0.0970 E_angle = 1.1689 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.7540 -E_coul = 27150.5435 E_long = -31788.8324 Press = -462.5482 -Volume = 11059.5417 ----------------- Step 1205000 ----- CPU = 12751.4648 (sec) ---------------- -TotEng = -3396.3556 KinEng = 638.6959 Temp = 295.9520 -PotEng = -4035.0515 E_bond = 0.6105 E_angle = 0.5084 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 801.4634 -E_coul = 26951.8479 E_long = -31789.4817 Press = 297.5952 -Volume = 11073.2029 ----------------- Step 1210000 ----- CPU = 12801.1883 (sec) ---------------- -TotEng = -3370.5999 KinEng = 652.8833 Temp = 302.5260 -PotEng = -4023.4832 E_bond = 0.1685 E_angle = 0.4505 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.9455 -E_coul = 26970.8571 E_long = -31786.9048 Press = 140.0345 -Volume = 11134.6889 ----------------- Step 1215000 ----- CPU = 12850.9894 (sec) ---------------- -TotEng = -3309.3005 KinEng = 665.7930 Temp = 308.5080 -PotEng = -3975.0935 E_bond = 0.4426 E_angle = 0.3806 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.9694 -E_coul = 27016.8108 E_long = -31789.6970 Press = 709.4857 -Volume = 11052.8413 ----------------- Step 1220000 ----- CPU = 12901.2485 (sec) ---------------- -TotEng = -3331.2928 KinEng = 653.8265 Temp = 302.9630 -PotEng = -3985.1193 E_bond = 0.4527 E_angle = 0.9881 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.8182 -E_coul = 27045.9015 E_long = -31791.2797 Press = 360.3237 -Volume = 10750.8134 ----------------- Step 1225000 ----- CPU = 12955.4980 (sec) ---------------- -TotEng = -3328.3044 KinEng = 620.5341 Temp = 287.5364 -PotEng = -3948.8385 E_bond = 0.1911 E_angle = 0.9412 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.1004 -E_coul = 27137.9770 E_long = -31785.0482 Press = -1075.7843 -Volume = 11027.3717 ----------------- Step 1230000 ----- CPU = 13010.5241 (sec) ---------------- -TotEng = -3259.9840 KinEng = 687.7731 Temp = 318.6928 -PotEng = -3947.7571 E_bond = 0.0435 E_angle = 1.1206 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.8022 -E_coul = 27098.3715 E_long = -31792.0949 Press = 50.8605 -Volume = 10901.4498 ----------------- Step 1235000 ----- CPU = 13065.3143 (sec) ---------------- -TotEng = -3309.7491 KinEng = 663.1644 Temp = 307.2900 -PotEng = -3972.9135 E_bond = 0.3593 E_angle = 1.8749 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.8260 -E_coul = 27018.1973 E_long = -31790.1710 Press = 1161.0087 -Volume = 10922.7462 ----------------- Step 1240000 ----- CPU = 13120.3384 (sec) ---------------- -TotEng = -3378.3575 KinEng = 632.5971 Temp = 293.1260 -PotEng = -4010.9546 E_bond = 0.0363 E_angle = 1.9845 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.4477 -E_coul = 27051.5652 E_long = -31790.9884 Press = -964.4172 -Volume = 11007.4046 ----------------- Step 1245000 ----- CPU = 13175.5763 (sec) ---------------- -TotEng = -3267.7668 KinEng = 640.9079 Temp = 296.9770 -PotEng = -3908.6746 E_bond = 0.0966 E_angle = 0.9336 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.2038 -E_coul = 27161.2787 E_long = -31786.1874 Press = -78.6407 -Volume = 10989.8403 ----------------- Step 1250000 ----- CPU = 13231.5179 (sec) ---------------- -TotEng = -3373.5438 KinEng = 623.8125 Temp = 289.0555 -PotEng = -3997.3563 E_bond = 0.3062 E_angle = 0.3654 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 828.1671 -E_coul = 26961.2685 E_long = -31787.4635 Press = 1734.4942 -Volume = 10676.9971 ----------------- Step 1255000 ----- CPU = 13286.5427 (sec) ---------------- -TotEng = -3269.0284 KinEng = 643.1816 Temp = 298.0305 -PotEng = -3912.2100 E_bond = 0.4308 E_angle = 0.8184 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.7402 -E_coul = 27146.6796 E_long = -31789.8790 Press = -229.9052 -Volume = 11130.0273 ----------------- Step 1260000 ----- CPU = 13340.1265 (sec) ---------------- -TotEng = -3217.4283 KinEng = 648.1402 Temp = 300.3282 -PotEng = -3865.5685 E_bond = 0.0796 E_angle = 1.2912 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.0199 -E_coul = 27217.0086 E_long = -31784.9678 Press = -739.9252 -Volume = 11313.3959 ----------------- Step 1265000 ----- CPU = 13395.6496 (sec) ---------------- -TotEng = -3307.6798 KinEng = 651.3500 Temp = 301.8155 -PotEng = -3959.0298 E_bond = 0.2674 E_angle = 0.5920 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.9765 -E_coul = 27075.8252 E_long = -31788.6910 Press = -76.7328 -Volume = 11079.6879 ----------------- Step 1270000 ----- CPU = 13450.1991 (sec) ---------------- -TotEng = -3320.7980 KinEng = 625.0853 Temp = 289.6453 -PotEng = -3945.8833 E_bond = 0.3330 E_angle = 1.1980 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.0819 -E_coul = 27098.6792 E_long = -31790.1754 Press = -478.8753 -Volume = 11342.2084 ----------------- Step 1275000 ----- CPU = 13504.8358 (sec) ---------------- -TotEng = -3350.0462 KinEng = 648.2259 Temp = 300.3679 -PotEng = -3998.2722 E_bond = 0.8755 E_angle = 0.4862 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.9045 -E_coul = 27020.1864 E_long = -31786.7246 Press = 3.6921 -Volume = 10971.6417 ----------------- Step 1280000 ----- CPU = 13558.5232 (sec) ---------------- -TotEng = -3296.2481 KinEng = 688.2845 Temp = 318.9298 -PotEng = -3984.5325 E_bond = 0.2626 E_angle = 1.7364 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.8728 -E_coul = 27073.7874 E_long = -31791.1917 Press = -92.5969 -Volume = 11000.8071 ----------------- Step 1285000 ----- CPU = 13612.6158 (sec) ---------------- -TotEng = -3238.4658 KinEng = 658.7887 Temp = 305.2624 -PotEng = -3897.2546 E_bond = 0.7083 E_angle = 1.8761 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.6622 -E_coul = 27142.4810 E_long = -31787.9822 Press = 327.0789 -Volume = 11096.7753 ----------------- Step 1290000 ----- CPU = 13666.4811 (sec) ---------------- -TotEng = -3265.1976 KinEng = 676.8353 Temp = 313.6246 -PotEng = -3942.0328 E_bond = 1.0306 E_angle = 0.7597 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.6843 -E_coul = 27120.9468 E_long = -31789.4542 Press = -599.0186 -Volume = 11161.8387 ----------------- Step 1295000 ----- CPU = 13722.1053 (sec) ---------------- -TotEng = -3269.2855 KinEng = 641.5182 Temp = 297.2597 -PotEng = -3910.8037 E_bond = 0.0656 E_angle = 2.1198 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.1584 -E_coul = 27185.9686 E_long = -31787.1160 Press = -959.3825 -Volume = 11211.9888 -adapt lambda = 0.65 q1 = -0.156 q2 = 0.039 ----------------- Step 1300000 ----- CPU = 13776.8430 (sec) ---------------- -TotEng = -3321.6480 KinEng = 646.8657 Temp = 299.7376 -PotEng = -3968.5137 E_bond = 0.8177 E_angle = 0.8770 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.3898 -E_coul = 27069.5036 E_long = -31790.1017 Press = -32.5583 -Volume = 10948.9802 ----------------- Step 1305000 ----- CPU = 13827.6685 (sec) ---------------- -TotEng = -3319.8377 KinEng = 623.0280 Temp = 288.6920 -PotEng = -3942.8658 E_bond = 0.1130 E_angle = 1.6784 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.9540 -E_coul = 27105.2517 E_long = -31789.8629 Press = -91.4352 -Volume = 11036.9573 ----------------- Step 1310000 ----- CPU = 13878.0736 (sec) ---------------- -TotEng = -3281.3536 KinEng = 642.9095 Temp = 297.9044 -PotEng = -3924.2631 E_bond = 0.4002 E_angle = 1.5112 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.5152 -E_coul = 27160.5249 E_long = -31792.2146 Press = -512.8431 -Volume = 10898.9240 ----------------- Step 1315000 ----- CPU = 13928.4908 (sec) ---------------- -TotEng = -3350.3880 KinEng = 617.6906 Temp = 286.2188 -PotEng = -3968.0786 E_bond = 0.5968 E_angle = 1.1403 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.0144 -E_coul = 27034.2095 E_long = -31783.0396 Press = 353.7070 -Volume = 11136.4052 ----------------- Step 1320000 ----- CPU = 13979.0717 (sec) ---------------- -TotEng = -3313.1777 KinEng = 606.5544 Temp = 281.0586 -PotEng = -3919.7321 E_bond = 0.4877 E_angle = 0.6819 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.7117 -E_coul = 27169.9763 E_long = -31784.5898 Press = -700.0487 -Volume = 10889.7877 ----------------- Step 1325000 ----- CPU = 14035.3006 (sec) ---------------- -TotEng = -3305.3461 KinEng = 647.0726 Temp = 299.8335 -PotEng = -3952.4187 E_bond = 0.9115 E_angle = 1.9705 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.0824 -E_coul = 27062.9280 E_long = -31786.3111 Press = 574.4174 -Volume = 10764.4057 ----------------- Step 1330000 ----- CPU = 14090.4048 (sec) ---------------- -TotEng = -3327.6654 KinEng = 618.5120 Temp = 286.5994 -PotEng = -3946.1774 E_bond = 0.9704 E_angle = 1.3114 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.2318 -E_coul = 27147.9869 E_long = -31786.6779 Press = -814.2627 -Volume = 10986.7334 ----------------- Step 1335000 ----- CPU = 14146.2610 (sec) ---------------- -TotEng = -3314.6029 KinEng = 658.4166 Temp = 305.0900 -PotEng = -3973.0195 E_bond = 0.7976 E_angle = 1.7159 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.4581 -E_coul = 27117.7722 E_long = -31790.7633 Press = -822.9183 -Volume = 10877.3485 ----------------- Step 1340000 ----- CPU = 14200.6436 (sec) ---------------- -TotEng = -3299.3356 KinEng = 657.7791 Temp = 304.7945 -PotEng = -3957.1147 E_bond = 1.1083 E_angle = 0.9294 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.5528 -E_coul = 27109.8847 E_long = -31790.5899 Press = -261.0319 -Volume = 10989.2763 ----------------- Step 1345000 ----- CPU = 14255.0548 (sec) ---------------- -TotEng = -3302.6584 KinEng = 632.3764 Temp = 293.0237 -PotEng = -3935.0348 E_bond = 0.4296 E_angle = 2.6252 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.6121 -E_coul = 27120.8340 E_long = -31790.5357 Press = -143.5464 -Volume = 10881.6753 ----------------- Step 1350000 ----- CPU = 14311.8973 (sec) ---------------- -TotEng = -3330.7799 KinEng = 631.0968 Temp = 292.4308 -PotEng = -3961.8767 E_bond = 0.5033 E_angle = 2.3614 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.2036 -E_coul = 27107.5296 E_long = -31790.4745 Press = -797.7266 -Volume = 11175.3592 ----------------- Step 1355000 ----- CPU = 14366.9623 (sec) ---------------- -TotEng = -3305.2266 KinEng = 666.1170 Temp = 308.6581 -PotEng = -3971.3436 E_bond = 0.3713 E_angle = 1.5838 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.3037 -E_coul = 27073.7658 E_long = -31787.3682 Press = -513.0996 -Volume = 11172.3515 ----------------- Step 1360000 ----- CPU = 14422.5546 (sec) ---------------- -TotEng = -3351.9109 KinEng = 626.1190 Temp = 290.1242 -PotEng = -3978.0299 E_bond = 0.4412 E_angle = 2.7623 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 801.8199 -E_coul = 27006.7123 E_long = -31789.7655 Press = 869.3099 -Volume = 10961.2347 ----------------- Step 1365000 ----- CPU = 14478.4114 (sec) ---------------- -TotEng = -3307.4043 KinEng = 638.2493 Temp = 295.7451 -PotEng = -3945.6537 E_bond = 0.4697 E_angle = 2.0788 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.0866 -E_coul = 27109.3652 E_long = -31790.6540 Press = 80.6579 -Volume = 10893.2776 ----------------- Step 1370000 ----- CPU = 14533.2177 (sec) ---------------- -TotEng = -3294.7371 KinEng = 642.8158 Temp = 297.8610 -PotEng = -3937.5528 E_bond = 0.9157 E_angle = 2.7963 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.3182 -E_coul = 27166.1930 E_long = -31789.7760 Press = -1174.0647 -Volume = 11118.2477 ----------------- Step 1375000 ----- CPU = 14589.0514 (sec) ---------------- -TotEng = -3296.2484 KinEng = 633.8685 Temp = 293.7151 -PotEng = -3930.1168 E_bond = 0.4858 E_angle = 2.7156 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.4561 -E_coul = 27107.6459 E_long = -31793.4203 Press = 228.1371 -Volume = 11018.0266 ----------------- Step 1380000 ----- CPU = 14642.8374 (sec) ---------------- -TotEng = -3298.0451 KinEng = 670.0135 Temp = 310.4636 -PotEng = -3968.0586 E_bond = 1.1503 E_angle = 2.7881 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.0256 -E_coul = 27043.4166 E_long = -31788.4392 Press = 300.7269 -Volume = 11090.4714 ----------------- Step 1385000 ----- CPU = 14697.4423 (sec) ---------------- -TotEng = -3239.1597 KinEng = 663.6200 Temp = 307.5011 -PotEng = -3902.7797 E_bond = 0.2580 E_angle = 3.4327 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.4510 -E_coul = 27170.1079 E_long = -31789.0293 Press = -87.9011 -Volume = 10910.7064 ----------------- Step 1390000 ----- CPU = 14751.9482 (sec) ---------------- -TotEng = -3299.2791 KinEng = 658.1826 Temp = 304.9815 -PotEng = -3957.4617 E_bond = 0.1277 E_angle = 3.8910 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.3072 -E_coul = 27064.2504 E_long = -31788.0379 Press = 244.9563 -Volume = 10960.0833 ----------------- Step 1395000 ----- CPU = 14806.9261 (sec) ---------------- -TotEng = -3222.8583 KinEng = 656.0376 Temp = 303.9876 -PotEng = -3878.8959 E_bond = 0.1238 E_angle = 3.7461 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.7134 -E_coul = 27172.4780 E_long = -31789.9572 Press = 846.0042 -Volume = 10727.7675 -adapt lambda = 0.7 q1 = -0.168 q2 = 0.042 ----------------- Step 1400000 ----- CPU = 14861.4645 (sec) ---------------- -TotEng = -3269.6812 KinEng = 647.3587 Temp = 299.9661 -PotEng = -3917.0399 E_bond = 1.9087 E_angle = 2.8773 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.5719 -E_coul = 27140.2906 E_long = -31786.6885 Press = -550.2613 -Volume = 11001.7790 ----------------- Step 1405000 ----- CPU = 14912.4437 (sec) ---------------- -TotEng = -3346.8807 KinEng = 653.2341 Temp = 302.6885 -PotEng = -4000.1148 E_bond = 0.7037 E_angle = 3.2854 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.5089 -E_coul = 27006.4108 E_long = -31791.0236 Press = 623.4440 -Volume = 10892.3807 ----------------- Step 1410000 ----- CPU = 14963.3539 (sec) ---------------- -TotEng = -3260.1744 KinEng = 669.4664 Temp = 310.2101 -PotEng = -3929.6408 E_bond = 0.0948 E_angle = 3.9410 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.1388 -E_coul = 27079.7746 E_long = -31788.5899 Press = 646.2887 -Volume = 11104.6756 ----------------- Step 1415000 ----- CPU = 15013.2238 (sec) ---------------- -TotEng = -3270.8132 KinEng = 666.7085 Temp = 308.9321 -PotEng = -3937.5217 E_bond = 1.6469 E_angle = 1.6193 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.8946 -E_coul = 27135.8132 E_long = -31789.4956 Press = -797.7315 -Volume = 11013.9841 ----------------- Step 1420000 ----- CPU = 15063.1565 (sec) ---------------- -TotEng = -3302.7831 KinEng = 676.4333 Temp = 313.4383 -PotEng = -3979.2164 E_bond = 1.9743 E_angle = 2.3670 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.1703 -E_coul = 27090.3546 E_long = -31791.0827 Press = -687.0794 -Volume = 10957.9493 ----------------- Step 1425000 ----- CPU = 15118.8723 (sec) ---------------- -TotEng = -3281.8301 KinEng = 619.7601 Temp = 287.1777 -PotEng = -3901.5902 E_bond = 0.3814 E_angle = 2.0553 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 680.5081 -E_coul = 27204.7143 E_long = -31789.2494 Press = -631.3984 -Volume = 10888.7728 ----------------- Step 1430000 ----- CPU = 15172.6647 (sec) ---------------- -TotEng = -3320.3182 KinEng = 650.8550 Temp = 301.5861 -PotEng = -3971.1732 E_bond = 0.8009 E_angle = 0.7620 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.8159 -E_coul = 27056.5002 E_long = -31789.0523 Press = -93.0277 -Volume = 11219.9092 ----------------- Step 1435000 ----- CPU = 15225.1538 (sec) ---------------- -TotEng = -3239.8807 KinEng = 633.5551 Temp = 293.5699 -PotEng = -3873.4358 E_bond = 1.4649 E_angle = 1.7433 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.4270 -E_coul = 27146.8061 E_long = -31788.8770 Press = 793.3144 -Volume = 11242.5890 ----------------- Step 1440000 ----- CPU = 15279.1013 (sec) ---------------- -TotEng = -3276.7984 KinEng = 638.3550 Temp = 295.7940 -PotEng = -3915.1534 E_bond = 0.5992 E_angle = 3.1616 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.0711 -E_coul = 27127.9896 E_long = -31790.9750 Press = 126.7113 -Volume = 11161.8241 ----------------- Step 1445000 ----- CPU = 15333.4795 (sec) ---------------- -TotEng = -3363.1190 KinEng = 630.8634 Temp = 292.3226 -PotEng = -3993.9824 E_bond = 1.4133 E_angle = 2.0890 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.8875 -E_coul = 27049.1570 E_long = -31792.5293 Press = -681.4970 -Volume = 11146.2994 ----------------- Step 1450000 ----- CPU = 15388.0554 (sec) ---------------- -TotEng = -3343.7654 KinEng = 634.4131 Temp = 293.9675 -PotEng = -3978.1785 E_bond = 0.7532 E_angle = 2.5620 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.3602 -E_coul = 27054.4603 E_long = -31791.3142 Press = 36.9465 -Volume = 10974.1857 ----------------- Step 1455000 ----- CPU = 15442.7232 (sec) ---------------- -TotEng = -3350.5305 KinEng = 628.9213 Temp = 291.4228 -PotEng = -3979.4519 E_bond = 0.3162 E_angle = 1.6727 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.2243 -E_coul = 27065.5812 E_long = -31788.2463 Press = -63.2590 -Volume = 10969.0691 ----------------- Step 1460000 ----- CPU = 15497.1214 (sec) ---------------- -TotEng = -3266.8435 KinEng = 672.2209 Temp = 311.4864 -PotEng = -3939.0644 E_bond = 0.8068 E_angle = 3.0546 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.8066 -E_coul = 27122.9118 E_long = -31787.6441 Press = -381.2844 -Volume = 11011.7387 ----------------- Step 1465000 ----- CPU = 15552.5186 (sec) ---------------- -TotEng = -3280.0231 KinEng = 653.2214 Temp = 302.6826 -PotEng = -3933.2444 E_bond = 0.3462 E_angle = 0.4914 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.1351 -E_coul = 27133.1941 E_long = -31787.4112 Press = -736.6832 -Volume = 11127.9101 ----------------- Step 1470000 ----- CPU = 15606.5313 (sec) ---------------- -TotEng = -3312.4636 KinEng = 651.0978 Temp = 301.6986 -PotEng = -3963.5613 E_bond = 1.1106 E_angle = 3.3133 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.2730 -E_coul = 27022.2917 E_long = -31787.5500 Press = 927.6845 -Volume = 10964.0544 ----------------- Step 1475000 ----- CPU = 15661.4325 (sec) ---------------- -TotEng = -3263.5507 KinEng = 647.8129 Temp = 300.1765 -PotEng = -3911.3636 E_bond = 1.4912 E_angle = 2.6568 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 673.1199 -E_coul = 27204.1926 E_long = -31792.8242 Press = -1492.5307 -Volume = 11171.4898 ----------------- Step 1480000 ----- CPU = 15717.1419 (sec) ---------------- -TotEng = -3260.1209 KinEng = 678.0353 Temp = 314.1807 -PotEng = -3938.1562 E_bond = 1.2107 E_angle = 1.9329 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.9800 -E_coul = 27100.8151 E_long = -31789.0949 Press = 958.9255 -Volume = 10647.1271 ----------------- Step 1485000 ----- CPU = 15771.8053 (sec) ---------------- -TotEng = -3349.6194 KinEng = 619.2828 Temp = 286.9566 -PotEng = -3968.9023 E_bond = 1.3829 E_angle = 1.8557 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.5568 -E_coul = 27027.8561 E_long = -31788.5538 Press = 527.6567 -Volume = 11048.2329 ----------------- Step 1490000 ----- CPU = 15826.3539 (sec) ---------------- -TotEng = -3333.7489 KinEng = 632.4927 Temp = 293.0776 -PotEng = -3966.2416 E_bond = 1.0831 E_angle = 0.4771 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.6380 -E_coul = 27033.6445 E_long = -31791.0842 Press = 1019.3466 -Volume = 10982.4433 ----------------- Step 1495000 ----- CPU = 15880.6528 (sec) ---------------- -TotEng = -3292.8415 KinEng = 642.8206 Temp = 297.8632 -PotEng = -3935.6621 E_bond = 2.3123 E_angle = 1.2462 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.0809 -E_coul = 27065.7845 E_long = -31787.0861 Press = 216.2180 -Volume = 11174.0313 -adapt lambda = 0.75 q1 = -0.18 q2 = 0.045 ----------------- Step 1500000 ----- CPU = 15935.4116 (sec) ---------------- -TotEng = -3253.8512 KinEng = 642.0039 Temp = 297.4848 -PotEng = -3895.8551 E_bond = 0.7898 E_angle = 1.8483 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.8795 -E_coul = 27161.0195 E_long = -31790.3921 Press = 100.4350 -Volume = 11183.3393 ----------------- Step 1505000 ----- CPU = 15987.4114 (sec) ---------------- -TotEng = -3372.2456 KinEng = 622.6435 Temp = 288.5138 -PotEng = -3994.8890 E_bond = 0.2947 E_angle = 0.3971 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.1355 -E_coul = 27074.6368 E_long = -31786.3532 Press = -690.9442 -Volume = 10801.7604 ----------------- Step 1510000 ----- CPU = 16039.3985 (sec) ---------------- -TotEng = -3289.5771 KinEng = 649.6323 Temp = 301.0196 -PotEng = -3939.2094 E_bond = 0.8445 E_angle = 1.9723 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.5314 -E_coul = 27068.4306 E_long = -31785.9882 Press = 742.7641 -Volume = 11048.4412 ----------------- Step 1515000 ----- CPU = 16091.0217 (sec) ---------------- -TotEng = -3391.7089 KinEng = 596.1450 Temp = 276.2352 -PotEng = -3987.8539 E_bond = 0.9053 E_angle = 2.6316 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.5806 -E_coul = 27057.9264 E_long = -31789.8979 Press = -210.8323 -Volume = 10921.1315 ----------------- Step 1520000 ----- CPU = 16142.7605 (sec) ---------------- -TotEng = -3295.8478 KinEng = 644.7565 Temp = 298.7603 -PotEng = -3940.6043 E_bond = 0.6540 E_angle = 1.7050 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.0133 -E_coul = 27126.4924 E_long = -31790.4690 Press = -702.4609 -Volume = 11194.0331 ----------------- Step 1525000 ----- CPU = 16197.1077 (sec) ---------------- -TotEng = -3287.6453 KinEng = 663.7507 Temp = 307.5616 -PotEng = -3951.3960 E_bond = 2.0209 E_angle = 1.0455 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.0651 -E_coul = 27073.7163 E_long = -31790.2439 Press = 582.4588 -Volume = 10913.6111 ----------------- Step 1530000 ----- CPU = 16251.8640 (sec) ---------------- -TotEng = -3306.8587 KinEng = 691.3843 Temp = 320.3661 -PotEng = -3998.2429 E_bond = 1.2656 E_angle = 1.8074 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.4976 -E_coul = 27021.4672 E_long = -31788.2807 Press = 328.6464 -Volume = 10898.2857 ----------------- Step 1535000 ----- CPU = 16306.1663 (sec) ---------------- -TotEng = -3315.6627 KinEng = 652.4577 Temp = 302.3288 -PotEng = -3968.1204 E_bond = 1.4846 E_angle = 1.9827 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.9305 -E_coul = 27084.5440 E_long = -31788.0622 Press = 72.9274 -Volume = 10911.6507 ----------------- Step 1540000 ----- CPU = 16359.8783 (sec) ---------------- -TotEng = -3392.0238 KinEng = 627.5269 Temp = 290.7766 -PotEng = -4019.5508 E_bond = 1.1971 E_angle = 2.0675 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.4174 -E_coul = 27007.9088 E_long = -31790.1416 Press = -280.6430 -Volume = 11057.3044 ----------------- Step 1545000 ----- CPU = 16414.8887 (sec) ---------------- -TotEng = -3324.4160 KinEng = 632.3369 Temp = 293.0054 -PotEng = -3956.7529 E_bond = 0.4654 E_angle = 2.7653 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.9396 -E_coul = 27100.8028 E_long = -31790.7261 Press = -398.7744 -Volume = 10967.8646 ----------------- Step 1550000 ----- CPU = 16470.4878 (sec) ---------------- -TotEng = -3303.9838 KinEng = 652.7684 Temp = 302.4728 -PotEng = -3956.7522 E_bond = 0.7640 E_angle = 3.5934 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.1919 -E_coul = 27095.7623 E_long = -31791.0637 Press = -210.2118 -Volume = 10902.6009 ----------------- Step 1555000 ----- CPU = 16524.8609 (sec) ---------------- -TotEng = -3352.8875 KinEng = 607.7330 Temp = 281.6047 -PotEng = -3960.6205 E_bond = 0.7187 E_angle = 1.0299 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.3344 -E_coul = 27108.1226 E_long = -31786.8261 Press = -405.9740 -Volume = 10962.7913 ----------------- Step 1560000 ----- CPU = 16578.6556 (sec) ---------------- -TotEng = -3296.2056 KinEng = 650.1550 Temp = 301.2618 -PotEng = -3946.3606 E_bond = 1.1749 E_angle = 0.7320 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.5040 -E_coul = 27129.5792 E_long = -31788.3508 Press = -967.5566 -Volume = 11306.8648 ----------------- Step 1565000 ----- CPU = 16632.7021 (sec) ---------------- -TotEng = -3303.2815 KinEng = 636.6341 Temp = 294.9966 -PotEng = -3939.9157 E_bond = 0.3645 E_angle = 1.1484 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.2246 -E_coul = 27134.8280 E_long = -31790.4812 Press = -607.3587 -Volume = 11224.5961 ----------------- Step 1570000 ----- CPU = 16687.7596 (sec) ---------------- -TotEng = -3335.8073 KinEng = 630.1817 Temp = 292.0068 -PotEng = -3965.9890 E_bond = 0.9466 E_angle = 2.6699 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.0401 -E_coul = 27093.6645 E_long = -31789.3101 Press = -230.4578 -Volume = 10777.2797 ----------------- Step 1575000 ----- CPU = 16743.3508 (sec) ---------------- -TotEng = -3249.1458 KinEng = 634.5604 Temp = 294.0357 -PotEng = -3883.7062 E_bond = 2.3473 E_angle = 1.2997 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.4905 -E_coul = 27209.5952 E_long = -31791.4388 Press = -275.1468 -Volume = 10729.8234 ----------------- Step 1580000 ----- CPU = 16798.2486 (sec) ---------------- -TotEng = -3301.1768 KinEng = 667.1705 Temp = 309.1462 -PotEng = -3968.3473 E_bond = 0.7364 E_angle = 1.6666 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.1033 -E_coul = 27100.8210 E_long = -31789.6745 Press = -760.9792 -Volume = 10940.2534 ----------------- Step 1585000 ----- CPU = 16852.6778 (sec) ---------------- -TotEng = -3318.1284 KinEng = 657.8794 Temp = 304.8410 -PotEng = -3976.0077 E_bond = 1.8089 E_angle = 1.5036 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.4638 -E_coul = 27032.8795 E_long = -31789.6635 Press = 158.5110 -Volume = 11102.1394 ----------------- Step 1590000 ----- CPU = 16907.8044 (sec) ---------------- -TotEng = -3323.0564 KinEng = 610.8538 Temp = 283.0508 -PotEng = -3933.9103 E_bond = 1.0360 E_angle = 3.6069 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.1021 -E_coul = 27118.6653 E_long = -31787.3205 Press = 44.7839 -Volume = 10852.4126 ----------------- Step 1595000 ----- CPU = 16963.2378 (sec) ---------------- -TotEng = -3320.9120 KinEng = 670.5533 Temp = 310.7137 -PotEng = -3991.4653 E_bond = 0.4064 E_angle = 1.7033 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.2682 -E_coul = 27022.3304 E_long = -31791.1736 Press = 353.2450 -Volume = 11077.3378 -adapt lambda = 0.8 q1 = -0.192 q2 = 0.048 ----------------- Step 1600000 ----- CPU = 17018.0965 (sec) ---------------- -TotEng = -3303.0326 KinEng = 624.3769 Temp = 289.3170 -PotEng = -3927.4095 E_bond = 0.2883 E_angle = 0.9315 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 674.6005 -E_coul = 27186.4156 E_long = -31789.6454 Press = -1040.2919 -Volume = 10950.0010 ----------------- Step 1605000 ----- CPU = 17069.9887 (sec) ---------------- -TotEng = -3265.5144 KinEng = 644.5009 Temp = 298.6419 -PotEng = -3910.0153 E_bond = 1.2008 E_angle = 1.5265 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.8617 -E_coul = 27128.0530 E_long = -31791.6573 Press = 105.1460 -Volume = 11082.9724 ----------------- Step 1610000 ----- CPU = 17121.5276 (sec) ---------------- -TotEng = -3293.4260 KinEng = 641.1701 Temp = 297.0984 -PotEng = -3934.5961 E_bond = 1.0614 E_angle = 2.1567 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.9696 -E_coul = 27146.8926 E_long = -31790.6764 Press = -863.1100 -Volume = 11036.5895 ----------------- Step 1615000 ----- CPU = 17172.5919 (sec) ---------------- -TotEng = -3276.8602 KinEng = 642.8089 Temp = 297.8578 -PotEng = -3919.6691 E_bond = 0.5514 E_angle = 1.2419 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.8993 -E_coul = 27185.0123 E_long = -31789.3740 Press = -915.2552 -Volume = 10951.3068 ----------------- Step 1620000 ----- CPU = 17223.7894 (sec) ---------------- -TotEng = -3303.8230 KinEng = 668.3637 Temp = 309.6991 -PotEng = -3972.1868 E_bond = 1.0241 E_angle = 2.8265 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.5279 -E_coul = 27054.1464 E_long = -31785.7116 Press = 70.4596 -Volume = 10949.7138 ----------------- Step 1625000 ----- CPU = 17279.0885 (sec) ---------------- -TotEng = -3385.5344 KinEng = 628.7590 Temp = 291.3475 -PotEng = -4014.2933 E_bond = 0.6037 E_angle = 2.3890 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.1461 -E_coul = 27007.2835 E_long = -31789.7157 Press = 17.3643 -Volume = 10852.1989 ----------------- Step 1630000 ----- CPU = 17334.7811 (sec) ---------------- -TotEng = -3315.0981 KinEng = 648.3522 Temp = 300.4264 -PotEng = -3963.4503 E_bond = 0.1057 E_angle = 2.9770 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 662.4923 -E_coul = 27161.1549 E_long = -31790.1802 Press = -1215.6415 -Volume = 10713.9151 ----------------- Step 1635000 ----- CPU = 17390.9954 (sec) ---------------- -TotEng = -3324.8871 KinEng = 624.2545 Temp = 289.2603 -PotEng = -3949.1416 E_bond = 0.1624 E_angle = 1.8214 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.2117 -E_coul = 27110.5025 E_long = -31788.8397 Press = -268.6045 -Volume = 10941.9701 ----------------- Step 1640000 ----- CPU = 17446.0050 (sec) ---------------- -TotEng = -3256.6091 KinEng = 659.9757 Temp = 305.8124 -PotEng = -3916.5849 E_bond = 0.5332 E_angle = 3.0408 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.9036 -E_coul = 27121.2349 E_long = -31790.2973 Press = 721.5419 -Volume = 10848.7590 ----------------- Step 1645000 ----- CPU = 17500.7265 (sec) ---------------- -TotEng = -3313.6401 KinEng = 639.1534 Temp = 296.1640 -PotEng = -3952.7935 E_bond = 0.2392 E_angle = 0.9102 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 663.3339 -E_coul = 27171.2158 E_long = -31788.4927 Press = -1268.4725 -Volume = 10844.7002 ----------------- Step 1650000 ----- CPU = 17555.8727 (sec) ---------------- -TotEng = -3312.3745 KinEng = 654.7741 Temp = 303.4021 -PotEng = -3967.1486 E_bond = 0.6436 E_angle = 3.3416 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.6340 -E_coul = 27032.6599 E_long = -31789.4277 Press = 875.7902 -Volume = 11032.3536 ----------------- Step 1655000 ----- CPU = 17610.6134 (sec) ---------------- -TotEng = -3330.8471 KinEng = 629.5925 Temp = 291.7337 -PotEng = -3960.4395 E_bond = 0.6680 E_angle = 2.9641 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.9580 -E_coul = 27141.1893 E_long = -31789.2189 Press = -1508.2826 -Volume = 11298.0290 ----------------- Step 1660000 ----- CPU = 17667.2677 (sec) ---------------- -TotEng = -3295.5993 KinEng = 630.3232 Temp = 292.0723 -PotEng = -3925.9225 E_bond = 0.8775 E_angle = 2.1398 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 674.0031 -E_coul = 27185.0757 E_long = -31788.0186 Press = -1000.1809 -Volume = 10842.0865 ----------------- Step 1665000 ----- CPU = 17723.6915 (sec) ---------------- -TotEng = -3233.4566 KinEng = 655.1262 Temp = 303.5653 -PotEng = -3888.5828 E_bond = 0.1933 E_angle = 0.4630 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.2934 -E_coul = 27174.8475 E_long = -31787.3800 Press = -400.1345 -Volume = 11263.8701 ----------------- Step 1670000 ----- CPU = 17778.8812 (sec) ---------------- -TotEng = -3319.4982 KinEng = 653.6310 Temp = 302.8724 -PotEng = -3973.1292 E_bond = 1.1906 E_angle = 2.1694 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 802.8856 -E_coul = 27008.0955 E_long = -31787.4703 Press = 914.3637 -Volume = 11006.6393 ----------------- Step 1675000 ----- CPU = 17834.0854 (sec) ---------------- -TotEng = -3356.3150 KinEng = 636.3901 Temp = 294.8835 -PotEng = -3992.7050 E_bond = 0.2840 E_angle = 1.4087 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.3173 -E_coul = 27071.8004 E_long = -31792.5155 Press = -487.4267 -Volume = 10868.1428 ----------------- Step 1680000 ----- CPU = 17889.3791 (sec) ---------------- -TotEng = -3298.3425 KinEng = 627.4718 Temp = 290.7511 -PotEng = -3925.8143 E_bond = 0.2323 E_angle = 0.8393 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.9037 -E_coul = 27110.4432 E_long = -31790.2328 Press = 402.1736 -Volume = 11031.5757 ----------------- Step 1685000 ----- CPU = 17945.1157 (sec) ---------------- -TotEng = -3275.5733 KinEng = 620.5016 Temp = 287.5213 -PotEng = -3896.0749 E_bond = 1.2279 E_angle = 1.3722 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.8388 -E_coul = 27160.2982 E_long = -31789.8119 Press = 94.1338 -Volume = 10992.9329 ----------------- Step 1690000 ----- CPU = 17999.6595 (sec) ---------------- -TotEng = -3281.8567 KinEng = 623.0013 Temp = 288.6796 -PotEng = -3904.8580 E_bond = 0.7234 E_angle = 0.7733 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.9739 -E_coul = 27106.6660 E_long = -31788.9947 Press = 600.3756 -Volume = 11186.4778 ----------------- Step 1695000 ----- CPU = 18054.7813 (sec) ---------------- -TotEng = -3321.5748 KinEng = 620.3757 Temp = 287.4629 -PotEng = -3941.9505 E_bond = 0.6533 E_angle = 0.4666 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.2169 -E_coul = 27140.1791 E_long = -31787.4664 Press = -955.2626 -Volume = 11100.9973 -adapt lambda = 0.85 q1 = -0.204 q2 = 0.051 ----------------- Step 1700000 ----- CPU = 18109.8650 (sec) ---------------- -TotEng = -3312.7003 KinEng = 646.9779 Temp = 299.7896 -PotEng = -3959.6782 E_bond = 0.6906 E_angle = 1.3606 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.0208 -E_coul = 27135.7167 E_long = -31786.4669 Press = -1129.7569 -Volume = 10958.1156 ----------------- Step 1705000 ----- CPU = 18161.5081 (sec) ---------------- -TotEng = -3323.8285 KinEng = 657.2653 Temp = 304.5565 -PotEng = -3981.0938 E_bond = 2.0704 E_angle = 1.1671 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 829.2906 -E_coul = 26977.1288 E_long = -31790.7508 Press = 1446.2015 -Volume = 10882.6129 ----------------- Step 1710000 ----- CPU = 18213.0575 (sec) ---------------- -TotEng = -3274.4148 KinEng = 676.8169 Temp = 313.6161 -PotEng = -3951.2318 E_bond = 1.1252 E_angle = 2.4424 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.4001 -E_coul = 27116.6674 E_long = -31788.8668 Press = 146.3964 -Volume = 10774.0321 ----------------- Step 1715000 ----- CPU = 18264.4859 (sec) ---------------- -TotEng = -3252.1210 KinEng = 668.3197 Temp = 309.6788 -PotEng = -3920.4407 E_bond = 1.9323 E_angle = 0.4069 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.4358 -E_coul = 27172.3130 E_long = -31793.5287 Press = -628.3011 -Volume = 10932.2719 ----------------- Step 1720000 ----- CPU = 18315.0288 (sec) ---------------- -TotEng = -3242.8527 KinEng = 669.9983 Temp = 310.4565 -PotEng = -3912.8510 E_bond = 0.1476 E_angle = 1.3900 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 681.4080 -E_coul = 27193.1396 E_long = -31788.9362 Press = -674.8252 -Volume = 10961.5179 ----------------- Step 1725000 ----- CPU = 18368.8997 (sec) ---------------- -TotEng = -3322.3053 KinEng = 655.2988 Temp = 303.6453 -PotEng = -3977.6041 E_bond = 0.8730 E_angle = 1.8536 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.0647 -E_coul = 27117.9082 E_long = -31792.3036 Press = -1388.2678 -Volume = 11060.6816 ----------------- Step 1730000 ----- CPU = 18423.1109 (sec) ---------------- -TotEng = -3306.1807 KinEng = 679.2604 Temp = 314.7483 -PotEng = -3985.4411 E_bond = 0.7739 E_angle = 1.7266 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.9302 -E_coul = 27060.2346 E_long = -31792.1063 Press = -138.0348 -Volume = 11033.6818 ----------------- Step 1735000 ----- CPU = 18476.8639 (sec) ---------------- -TotEng = -3359.6968 KinEng = 613.3346 Temp = 284.2003 -PotEng = -3973.0314 E_bond = 1.0144 E_angle = 2.6050 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.6328 -E_coul = 27039.5613 E_long = -31792.8448 Press = 354.0577 -Volume = 10917.8080 ----------------- Step 1740000 ----- CPU = 18532.3565 (sec) ---------------- -TotEng = -3388.7493 KinEng = 605.8861 Temp = 280.7489 -PotEng = -3994.6354 E_bond = 1.0143 E_angle = 1.1683 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.9289 -E_coul = 27099.0210 E_long = -31791.7680 Press = -1296.7103 -Volume = 10870.7228 ----------------- Step 1745000 ----- CPU = 18588.2121 (sec) ---------------- -TotEng = -3327.1935 KinEng = 644.9392 Temp = 298.8450 -PotEng = -3972.1327 E_bond = 1.6627 E_angle = 0.6670 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.2742 -E_coul = 27093.2079 E_long = -31789.9446 Press = -679.6611 -Volume = 11114.1692 ----------------- Step 1750000 ----- CPU = 18643.6442 (sec) ---------------- -TotEng = -3347.1385 KinEng = 645.6972 Temp = 299.1962 -PotEng = -3992.8357 E_bond = 0.7850 E_angle = 1.7390 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.9456 -E_coul = 27029.8443 E_long = -31790.1497 Press = 341.8915 -Volume = 10954.4278 ----------------- Step 1755000 ----- CPU = 18699.2108 (sec) ---------------- -TotEng = -3276.6502 KinEng = 615.9618 Temp = 285.4177 -PotEng = -3892.6120 E_bond = 0.7271 E_angle = 1.4203 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.5495 -E_coul = 27187.0733 E_long = -31790.3821 Press = -872.2269 -Volume = 11257.3959 ----------------- Step 1760000 ----- CPU = 18754.5760 (sec) ---------------- -TotEng = -3297.6987 KinEng = 657.6338 Temp = 304.7272 -PotEng = -3955.3325 E_bond = 1.1294 E_angle = 1.5802 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.6528 -E_coul = 27088.9945 E_long = -31792.6895 Press = 71.5447 -Volume = 10928.9075 ----------------- Step 1765000 ----- CPU = 18810.1922 (sec) ---------------- -TotEng = -3290.0237 KinEng = 644.4052 Temp = 298.5975 -PotEng = -3934.4289 E_bond = 0.5426 E_angle = 1.1324 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.9828 -E_coul = 27131.1621 E_long = -31791.2488 Press = -98.9588 -Volume = 10815.6210 ----------------- Step 1770000 ----- CPU = 18866.7317 (sec) ---------------- -TotEng = -3329.4771 KinEng = 624.5322 Temp = 289.3890 -PotEng = -3954.0093 E_bond = 1.9477 E_angle = 0.6948 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.5080 -E_coul = 27068.6449 E_long = -31792.8048 Press = 753.0106 -Volume = 10806.7154 ----------------- Step 1775000 ----- CPU = 18923.3885 (sec) ---------------- -TotEng = -3274.6621 KinEng = 648.4586 Temp = 300.4757 -PotEng = -3923.1207 E_bond = 2.6352 E_angle = 1.0950 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.4640 -E_coul = 27082.3006 E_long = -31789.6154 Press = 723.8419 -Volume = 11264.8485 ----------------- Step 1780000 ----- CPU = 18978.4557 (sec) ---------------- -TotEng = -3266.3319 KinEng = 653.8646 Temp = 302.9807 -PotEng = -3920.1965 E_bond = 1.3937 E_angle = 0.8417 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.2531 -E_coul = 27112.6162 E_long = -31791.3012 Press = 906.5383 -Volume = 10712.4829 ----------------- Step 1785000 ----- CPU = 19033.5274 (sec) ---------------- -TotEng = -3378.2152 KinEng = 637.2503 Temp = 295.2821 -PotEng = -4015.4655 E_bond = 1.8033 E_angle = 0.9244 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.7222 -E_coul = 27016.0261 E_long = -31791.9414 Press = 157.3787 -Volume = 10752.5320 ----------------- Step 1790000 ----- CPU = 19088.6986 (sec) ---------------- -TotEng = -3322.5138 KinEng = 640.0304 Temp = 296.5703 -PotEng = -3962.5442 E_bond = 0.6957 E_angle = 1.2998 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.4697 -E_coul = 27069.2562 E_long = -31790.2656 Press = 339.0503 -Volume = 10868.4749 ----------------- Step 1795000 ----- CPU = 19143.4359 (sec) ---------------- -TotEng = -3336.6766 KinEng = 608.1201 Temp = 281.7841 -PotEng = -3944.7967 E_bond = 1.6059 E_angle = 0.6585 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.4665 -E_coul = 27090.4087 E_long = -31788.9362 Press = 117.6091 -Volume = 10988.8150 -adapt lambda = 0.9 q1 = -0.216 q2 = 0.054 ----------------- Step 1800000 ----- CPU = 19199.3835 (sec) ---------------- -TotEng = -3322.2883 KinEng = 644.8187 Temp = 298.7891 -PotEng = -3967.1070 E_bond = 2.2502 E_angle = 1.1726 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.6611 -E_coul = 27091.6190 E_long = -31789.8099 Press = -575.4668 -Volume = 11192.0938 ----------------- Step 1805000 ----- CPU = 19250.2096 (sec) ---------------- -TotEng = -3331.5572 KinEng = 675.4762 Temp = 312.9949 -PotEng = -4007.0335 E_bond = 1.2132 E_angle = 1.8211 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.3254 -E_coul = 27009.5371 E_long = -31789.9303 Press = 265.2244 -Volume = 10989.0978 ----------------- Step 1810000 ----- CPU = 19300.5224 (sec) ---------------- -TotEng = -3293.5318 KinEng = 630.8199 Temp = 292.3025 -PotEng = -3924.3517 E_bond = 1.6906 E_angle = 1.5631 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.0141 -E_coul = 27163.6752 E_long = -31793.2946 Press = -334.5147 -Volume = 10926.6733 ----------------- Step 1815000 ----- CPU = 19352.4789 (sec) ---------------- -TotEng = -3325.0610 KinEng = 665.0723 Temp = 308.1740 -PotEng = -3990.1333 E_bond = 2.2613 E_angle = 1.0775 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 806.7987 -E_coul = 26994.2884 E_long = -31794.5592 Press = 995.4849 -Volume = 10916.2575 ----------------- Step 1820000 ----- CPU = 19403.7416 (sec) ---------------- -TotEng = -3282.2190 KinEng = 669.3295 Temp = 310.1467 -PotEng = -3951.5486 E_bond = 2.5296 E_angle = 0.9864 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.8659 -E_coul = 27087.9483 E_long = -31789.8787 Press = 198.3388 -Volume = 10956.1872 ----------------- Step 1825000 ----- CPU = 19458.2596 (sec) ---------------- -TotEng = -3306.3932 KinEng = 629.5901 Temp = 291.7326 -PotEng = -3935.9832 E_bond = 1.3028 E_angle = 1.4050 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.1585 -E_coul = 27151.8287 E_long = -31791.6783 Press = -649.0493 -Volume = 10984.7713 ----------------- Step 1830000 ----- CPU = 19511.8855 (sec) ---------------- -TotEng = -3297.6912 KinEng = 625.6081 Temp = 289.8875 -PotEng = -3923.2994 E_bond = 2.4514 E_angle = 2.3919 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.7543 -E_coul = 27147.6452 E_long = -31788.5422 Press = -679.0393 -Volume = 11145.8662 ----------------- Step 1835000 ----- CPU = 19567.7877 (sec) ---------------- -TotEng = -3258.5376 KinEng = 665.3241 Temp = 308.2907 -PotEng = -3923.8617 E_bond = 0.3735 E_angle = 2.0892 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.8099 -E_coul = 27148.7783 E_long = -31790.9126 Press = -367.6958 -Volume = 11062.9408 ----------------- Step 1840000 ----- CPU = 19622.1092 (sec) ---------------- -TotEng = -3372.2423 KinEng = 628.3054 Temp = 291.1374 -PotEng = -4000.5477 E_bond = 1.5446 E_angle = 1.6138 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.4700 -E_coul = 27076.3758 E_long = -31791.5518 Press = -1674.1737 -Volume = 11210.8184 ----------------- Step 1845000 ----- CPU = 19676.1766 (sec) ---------------- -TotEng = -3311.3068 KinEng = 631.1882 Temp = 292.4731 -PotEng = -3942.4950 E_bond = 2.3151 E_angle = 2.4487 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.6270 -E_coul = 27093.5772 E_long = -31790.4630 Press = 555.3846 -Volume = 10745.3857 ----------------- Step 1850000 ----- CPU = 19730.7234 (sec) ---------------- -TotEng = -3255.0581 KinEng = 632.0383 Temp = 292.8671 -PotEng = -3887.0964 E_bond = 2.7011 E_angle = 3.1860 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.0016 -E_coul = 27195.7282 E_long = -31791.7133 Press = 46.7816 -Volume = 10793.5876 ----------------- Step 1855000 ----- CPU = 19785.3593 (sec) ---------------- -TotEng = -3228.0813 KinEng = 700.9227 Temp = 324.7860 -PotEng = -3929.0041 E_bond = 2.3448 E_angle = 1.2971 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.0898 -E_coul = 27143.5019 E_long = -31791.2377 Press = -217.8837 -Volume = 10981.3532 ----------------- Step 1860000 ----- CPU = 19840.5346 (sec) ---------------- -TotEng = -3305.5454 KinEng = 656.4649 Temp = 304.1856 -PotEng = -3962.0102 E_bond = 0.1528 E_angle = 2.0725 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.7038 -E_coul = 27080.4405 E_long = -31792.3797 Press = -233.5903 -Volume = 11335.9596 ----------------- Step 1865000 ----- CPU = 19895.6350 (sec) ---------------- -TotEng = -3309.8912 KinEng = 617.3538 Temp = 286.0627 -PotEng = -3927.2451 E_bond = 1.9476 E_angle = 0.5019 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.1526 -E_coul = 27091.6185 E_long = -31790.4656 Press = 1081.0827 -Volume = 10906.8730 ----------------- Step 1870000 ----- CPU = 19950.1785 (sec) ---------------- -TotEng = -3291.6042 KinEng = 644.7552 Temp = 298.7597 -PotEng = -3936.3594 E_bond = 2.6103 E_angle = 2.2048 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.2250 -E_coul = 27158.0482 E_long = -31790.4478 Press = -764.6782 -Volume = 10932.2823 ----------------- Step 1875000 ----- CPU = 20005.2821 (sec) ---------------- -TotEng = -3286.1040 KinEng = 639.5459 Temp = 296.3458 -PotEng = -3925.6499 E_bond = 1.1864 E_angle = 0.6467 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.7828 -E_coul = 27109.1453 E_long = -31788.4111 Press = 554.2202 -Volume = 10934.5660 ----------------- Step 1880000 ----- CPU = 20060.0758 (sec) ---------------- -TotEng = -3349.3301 KinEng = 678.7482 Temp = 314.5110 -PotEng = -4028.0783 E_bond = 2.4430 E_angle = 1.4514 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.7600 -E_coul = 27000.0443 E_long = -31791.7769 Press = -180.9213 -Volume = 10814.8313 ----------------- Step 1885000 ----- CPU = 20116.9046 (sec) ---------------- -TotEng = -3314.6077 KinEng = 635.0932 Temp = 294.2826 -PotEng = -3949.7009 E_bond = 1.3870 E_angle = 0.6834 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.7500 -E_coul = 27080.7758 E_long = -31789.2971 Press = -320.0504 -Volume = 11317.6137 ----------------- Step 1890000 ----- CPU = 20170.5761 (sec) ---------------- -TotEng = -3359.1960 KinEng = 637.5678 Temp = 295.4293 -PotEng = -3996.7639 E_bond = 1.6420 E_angle = 0.6679 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 810.6354 -E_coul = 26980.1417 E_long = -31789.8509 Press = 1102.6032 -Volume = 10822.5687 ----------------- Step 1895000 ----- CPU = 20224.7723 (sec) ---------------- -TotEng = -3285.3876 KinEng = 660.1217 Temp = 305.8800 -PotEng = -3945.5093 E_bond = 1.6829 E_angle = 3.1903 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.9204 -E_coul = 27093.8635 E_long = -31791.1664 Press = 196.3861 -Volume = 10878.7510 -adapt lambda = 0.95 q1 = -0.228 q2 = 0.057 ----------------- Step 1900000 ----- CPU = 20279.2214 (sec) ---------------- -TotEng = -3362.4808 KinEng = 647.9959 Temp = 300.2613 -PotEng = -4010.4768 E_bond = 1.2736 E_angle = 1.7170 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.1522 -E_coul = 26972.3320 E_long = -31790.9516 Press = 766.1969 -Volume = 10997.4042 ----------------- Step 1905000 ----- CPU = 20330.4741 (sec) ---------------- -TotEng = -3306.9838 KinEng = 629.6032 Temp = 291.7387 -PotEng = -3936.5870 E_bond = 0.3018 E_angle = 1.5258 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 822.2542 -E_coul = 27030.0757 E_long = -31790.7446 Press = 1726.0859 -Volume = 10974.1449 ----------------- Step 1910000 ----- CPU = 20382.1084 (sec) ---------------- -TotEng = -3287.2838 KinEng = 631.4419 Temp = 292.5907 -PotEng = -3918.7257 E_bond = 1.3295 E_angle = 1.1139 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.9863 -E_coul = 27181.9938 E_long = -31794.1491 Press = -920.1722 -Volume = 11135.4953 ----------------- Step 1915000 ----- CPU = 20433.5396 (sec) ---------------- -TotEng = -3352.6030 KinEng = 650.8655 Temp = 301.5910 -PotEng = -4003.4686 E_bond = 0.5061 E_angle = 1.3567 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.8934 -E_coul = 27030.9060 E_long = -31791.1307 Press = 26.3380 -Volume = 10850.7227 ----------------- Step 1920000 ----- CPU = 20484.2815 (sec) ---------------- -TotEng = -3326.4242 KinEng = 623.6691 Temp = 288.9890 -PotEng = -3950.0932 E_bond = 1.8228 E_angle = 1.0279 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.4775 -E_coul = 27128.2318 E_long = -31790.6533 Press = -763.5272 -Volume = 10833.5817 ----------------- Step 1925000 ----- CPU = 20539.2343 (sec) ---------------- -TotEng = -3327.6005 KinEng = 640.4038 Temp = 296.7434 -PotEng = -3968.0043 E_bond = 2.5733 E_angle = 1.6854 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 809.0067 -E_coul = 27009.8061 E_long = -31791.0758 Press = 1748.7126 -Volume = 10690.5979 ----------------- Step 1930000 ----- CPU = 20593.4753 (sec) ---------------- -TotEng = -3302.7293 KinEng = 661.4599 Temp = 306.5001 -PotEng = -3964.1892 E_bond = 2.0007 E_angle = 2.2530 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.9477 -E_coul = 27046.0816 E_long = -31789.4721 Press = 454.3769 -Volume = 11026.6120 ----------------- Step 1935000 ----- CPU = 20647.9552 (sec) ---------------- -TotEng = -3296.8627 KinEng = 666.8006 Temp = 308.9748 -PotEng = -3963.6633 E_bond = 0.5899 E_angle = 2.6004 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.2467 -E_coul = 27130.6974 E_long = -31792.7977 Press = -982.2903 -Volume = 11021.2084 ----------------- Step 1940000 ----- CPU = 20703.4394 (sec) ---------------- -TotEng = -3305.9536 KinEng = 664.3945 Temp = 307.8599 -PotEng = -3970.3480 E_bond = 0.7778 E_angle = 1.8617 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.3457 -E_coul = 27088.6582 E_long = -31792.9914 Press = -196.4438 -Volume = 10934.9429 ----------------- Step 1945000 ----- CPU = 20757.8701 (sec) ---------------- -TotEng = -3231.1973 KinEng = 670.3186 Temp = 310.6050 -PotEng = -3901.5158 E_bond = 0.8548 E_angle = 1.9385 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.4762 -E_coul = 27174.5381 E_long = -31791.3234 Press = 151.6923 -Volume = 10766.4451 ----------------- Step 1950000 ----- CPU = 20812.9245 (sec) ---------------- -TotEng = -3380.7645 KinEng = 619.8127 Temp = 287.2021 -PotEng = -4000.5772 E_bond = 2.2258 E_angle = 3.0281 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.4905 -E_coul = 27007.2287 E_long = -31787.5503 Press = 284.0721 -Volume = 10858.0334 ----------------- Step 1955000 ----- CPU = 20868.8346 (sec) ---------------- -TotEng = -3285.9462 KinEng = 672.1361 Temp = 311.4471 -PotEng = -3958.0823 E_bond = 1.5151 E_angle = 1.4947 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 671.4918 -E_coul = 27155.9675 E_long = -31788.5513 Press = -1205.8872 -Volume = 10956.1558 ----------------- Step 1960000 ----- CPU = 20923.2616 (sec) ---------------- -TotEng = -3379.6935 KinEng = 647.8527 Temp = 300.1950 -PotEng = -4027.5462 E_bond = 0.4463 E_angle = 1.2530 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 839.3072 -E_coul = 26924.9339 E_long = -31793.4866 Press = 1192.2753 -Volume = 11064.9333 ----------------- Step 1965000 ----- CPU = 20979.3504 (sec) ---------------- -TotEng = -3302.5080 KinEng = 665.0739 Temp = 308.1747 -PotEng = -3967.5819 E_bond = 0.8154 E_angle = 1.8899 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.5320 -E_coul = 27118.5190 E_long = -31791.3381 Press = -387.5765 -Volume = 10685.9394 ----------------- Step 1970000 ----- CPU = 21034.2750 (sec) ---------------- -TotEng = -3310.6777 KinEng = 645.2407 Temp = 298.9846 -PotEng = -3955.9184 E_bond = 0.9583 E_angle = 1.7708 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.8729 -E_coul = 27027.3538 E_long = -31791.8742 Press = 1721.5893 -Volume = 10838.1513 ----------------- Step 1975000 ----- CPU = 21088.6399 (sec) ---------------- -TotEng = -3293.8396 KinEng = 626.2409 Temp = 290.1807 -PotEng = -3920.0805 E_bond = 2.3576 E_angle = 1.1591 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.0276 -E_coul = 27120.6063 E_long = -31790.2310 Press = 355.8617 -Volume = 11018.1056 ----------------- Step 1980000 ----- CPU = 21142.4114 (sec) ---------------- -TotEng = -3300.3645 KinEng = 641.3931 Temp = 297.2018 -PotEng = -3941.7577 E_bond = 1.6449 E_angle = 1.4160 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.1227 -E_coul = 27088.7628 E_long = -31789.7041 Press = 475.5298 -Volume = 11011.3058 ----------------- Step 1985000 ----- CPU = 21197.3911 (sec) ---------------- -TotEng = -3311.5709 KinEng = 653.2603 Temp = 302.7007 -PotEng = -3964.8312 E_bond = 1.0840 E_angle = 1.5903 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.4697 -E_coul = 27042.8036 E_long = -31791.7788 Press = 839.8090 -Volume = 10876.5021 ----------------- Step 1990000 ----- CPU = 21251.0609 (sec) ---------------- -TotEng = -3294.9736 KinEng = 661.1827 Temp = 306.3717 -PotEng = -3956.1562 E_bond = 0.7249 E_angle = 1.7686 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.2246 -E_coul = 27046.5113 E_long = -31791.3855 Press = 598.7694 -Volume = 11098.6755 ----------------- Step 1995000 ----- CPU = 21297.3527 (sec) ---------------- -TotEng = -3304.1568 KinEng = 656.7897 Temp = 304.3361 -PotEng = -3960.9466 E_bond = 0.8095 E_angle = 1.3723 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 803.3227 -E_coul = 27024.8726 E_long = -31791.3235 Press = 1007.3072 -Volume = 11109.8619 -adapt lambda = 1 q1 = -0.24 q2 = 0.06 ----------------- Step 2000000 ----- CPU = 21347.0784 (sec) ---------------- -TotEng = -3266.6707 KinEng = 643.9110 Temp = 298.3685 -PotEng = -3910.5817 E_bond = 0.6121 E_angle = 0.9900 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 680.2896 -E_coul = 27197.9879 E_long = -31790.4612 Press = -864.6034 -Volume = 11142.0630 -Loop time of 21347.1 on 8 procs for 2000000 steps with 1085 atoms +Per MPI rank memory allocation (min/avg/max) = 12.16 | 12.17 | 12.18 Mbytes +Step TotEng KinEng PotEng E_vdwl E_coul E_long Temp Press Density v_lambda v_q1 v_q2 + 0 -3234.7709 663.02311 -3897.794 742.089 27095.239 -31735.545 307.22446 699.17165 0.98804377 0 -0 0 + 5000 -3289.0224 631.33682 -3920.3592 731.99995 27081.876 -31734.814 292.54202 -179.44137 0.99284002 0.0025 -0.0006 0.00015 + 10000 -3299.1847 676.16148 -3975.3462 708.59345 27050.107 -31734.496 313.31238 -518.83651 0.99067088 0.005 -0.0012 0.0003 + 15000 -3302.2326 642.06473 -3944.2973 725.78424 27062.847 -31733.405 297.513 -508.19421 0.98063265 0.0075 -0.0018 0.00045 + 20000 -3296.4091 644.34799 -3940.7571 742.59645 27053.208 -31737.038 298.57099 116.68509 0.99271503 0.01 -0.0024 0.0006 + 25000 -3329.7456 639.23547 -3968.9811 783.76339 26982.097 -31735.383 296.20201 496.16152 0.97684075 0.0125 -0.003 0.00075 + 30000 -3290.8879 622.28019 -3913.1681 761.24177 27062.793 -31737.656 288.34545 1324.9373 1.020133 0.015 -0.0036 0.0009 + 35000 -3258.8976 654.70358 -3913.6012 720.26437 27101.834 -31736.017 303.36945 -12.98411 0.98568197 0.0175 -0.0042 0.00105 + 40000 -3316.6813 661.50653 -3978.1879 744.40073 27012.054 -31735.136 306.52173 -328.49176 0.98122496 0.02 -0.0048 0.0012 + 45000 -3328.8398 626.57382 -3955.4137 767.73554 27012.692 -31736.292 290.33499 216.96405 0.98739876 0.0225 -0.0054 0.00135 + 50000 -3340.9891 657.35839 -3998.3475 830.88061 26901.969 -31731.639 304.59961 1277.8313 0.9894139 0.025 -0.006 0.0015 + 55000 -3286.6334 664.03418 -3950.6675 693.37215 27091.208 -31735.635 307.69297 -1169.7207 0.97446921 0.0275 -0.0066 0.00165 + 60000 -3284.1129 649.62828 -3933.7411 742.27197 27058.071 -31734.367 301.01772 217.61495 0.99138135 0.03 -0.0072 0.0018 + 65000 -3278.0768 656.07593 -3934.1527 802.64294 26995.676 -31733.004 304.00536 1438.6113 0.99167193 0.0325 -0.0078 0.00195 + 70000 -3257.071 646.97756 -3904.0486 784.2684 27041.692 -31730.549 299.78945 1105.7892 0.97904694 0.035 -0.0084 0.0021 + 75000 -3302.3867 616.53809 -3918.9247 724.15443 27092.319 -31735.774 285.68474 -257.61941 0.98545045 0.0375 -0.009 0.00225 + 80000 -3273.1943 666.82395 -3940.0182 710.93871 27084.085 -31735.513 308.98566 -793.05223 0.97840301 0.04 -0.0096 0.0024 + 85000 -3265.5621 673.58344 -3939.1455 718.18264 27076.343 -31734.09 312.1178 -266.75978 0.99570803 0.0425 -0.0102 0.00255 + 90000 -3290.206 653.64139 -3943.8474 639.00442 27149.273 -31732.703 302.87727 -2090.0779 0.98198222 0.045 -0.0108 0.0027 + 95000 -3331.8751 640.75522 -3972.6303 741.43112 27017.822 -31732.42 296.90621 -273.00408 0.98683047 0.0475 -0.0114 0.00285 + 100000 -3296.8724 646.00751 -3942.8799 692.35792 27098.667 -31734.399 299.33996 -1122.9346 0.96037747 0.05 -0.012 0.003 + 105000 -3323.043 660.68623 -3983.7293 725.81149 27024.038 -31733.834 306.14163 -478.30302 1.0026308 0.0525 -0.0126 0.00315 + 110000 -3293.647 644.60735 -3938.2544 773.7496 27021.39 -31733.875 298.69117 434.89378 0.96738408 0.055 -0.0132 0.0033 + 115000 -3318.6094 617.95787 -3936.5672 711.01122 27087.703 -31735.935 286.34262 -586.06437 0.9963844 0.0575 -0.0138 0.00345 + 120000 -3318.7136 619.55912 -3938.2728 711.36644 27085.947 -31736.008 287.08459 -174.13483 1.0014176 0.06 -0.0144 0.0036 + 125000 -3311.5169 619.86219 -3931.3791 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1890000 -3359.8447 609.89199 -3969.7367 700.20487 27066.841 -31738.549 282.60514 -713.02909 1.000895 0.945 -0.2268 0.0567 + 1895000 -3312.62 622.92578 -3935.5457 770.82145 27029.24 -31739.059 288.6446 1173.4526 1.0063156 0.9475 -0.2274 0.05685 + 1900000 -3308.4458 669.47072 -3977.9165 760.07479 26994.212 -31736.251 310.21209 -36.382368 0.97889335 0.95 -0.228 0.057 + 1905000 -3370.217 651.08853 -4021.3056 729.87681 26986.245 -31740.306 301.69435 -892.25427 0.98214988 0.9525 -0.2286 0.05715 + 1910000 -3297.6045 614.14852 -3911.753 725.77044 27099.174 -31739.96 284.57749 -123.36078 0.97752647 0.955 -0.2292 0.0573 + 1915000 -3292.1458 626.31854 -3918.4644 710.0067 27105.45 -31738.665 290.2167 -156.06234 0.98706768 0.9575 -0.2298 0.05745 + 1920000 -3258.6317 683.05625 -3941.688 733.15963 27058.48 -31737.899 316.50721 -331.27328 0.96792 0.96 -0.2304 0.0576 + 1925000 -3308.3003 643.25078 -3951.5511 734.71807 27042.131 -31733.678 298.06258 -899.10835 0.95191489 0.9625 -0.231 0.05775 + 1930000 -3275.685 662.2037 -3937.8887 716.74146 27078.527 -31736.562 306.84478 -54.012541 1.0043314 0.965 -0.2316 0.0579 + 1935000 -3287.9716 633.56371 -3921.5353 746.44129 27064.22 -31736.176 293.57389 1037.5548 1.0147673 0.9675 -0.2322 0.05805 + 1940000 -3250.1051 685.34381 -3935.4489 774.55817 27023.81 -31739.014 317.56719 1418.383 1.0125818 0.97 -0.2328 0.0582 + 1945000 -3270.0763 642.65027 -3912.7266 697.73057 27121.723 -31738.163 297.78432 -479.20715 0.98729311 0.9725 -0.2334 0.05835 + 1950000 -3334.5536 631.76366 -3966.3173 699.41626 27068.476 -31736.481 292.7398 -957.14355 0.97960776 0.975 -0.234 0.0585 + 1955000 -3276.8103 652.29988 -3929.1102 737.65435 27070.22 -31738.521 302.25565 262.50358 1.0038568 0.9775 -0.2346 0.05865 + 1960000 -3332.6922 636.66505 -3969.3573 705.90837 27055.869 -31736.072 295.01095 -833.658 0.97874229 0.98 -0.2352 0.0588 + 1965000 -3341.1449 667.15503 -4008.2999 810.06486 26919.746 -31741.042 309.13907 1144.3005 0.99581793 0.9825 -0.2358 0.05895 + 1970000 -3271.8283 655.42621 -3927.2545 789.31365 27019.023 -31737.916 303.7043 1151.1363 0.99225241 0.985 -0.2364 0.0591 + 1975000 -3300.0112 644.65396 -3944.6652 745.21042 27048.054 -31739.819 298.71277 136.49822 0.97832039 0.9875 -0.237 0.05925 + 1980000 -3335.2376 663.40445 -3998.642 758.8957 26979.416 -31739.34 307.40117 58.763635 0.9885575 0.99 -0.2376 0.0594 + 1985000 -3325.927 630.5991 -3956.5261 756.54904 27023.943 -31738.779 292.20018 85.287803 0.98050884 0.9925 -0.2382 0.05955 + 1990000 -3321.7443 646.44654 -3968.1909 721.63898 27049.911 -31741.98 299.54339 -748.66083 0.97438047 0.995 -0.2388 0.0597 + 1995000 -3330.3216 635.32254 -3965.6441 757.24268 27013.893 -31738.755 294.38888 174.06377 0.99429928 0.9975 -0.2394 0.05985 + 2000000 -3288.8004 648.87481 -3937.6752 759.37954 27037.886 -31738.632 300.66858 576.95398 0.9825578 1 -0.24 0.06 +Loop time of 14303.5 on 12 procs for 2000000 steps with 1085 atoms -Performance: 8.095 ns/day, 2.965 hours/ns, 93.690 timesteps/s -98.0% CPU use with 8 MPI tasks x 1 OpenMP threads +Performance: 12.081 ns/day, 1.987 hours/ns, 139.826 timesteps/s +97.0% CPU use with 12 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 14188 | 15828 | 17343 | 809.8 | 74.15 -Bond | 2.2888 | 2.629 | 2.9858 | 14.2 | 0.01 -Kspace | 2149.7 | 3667.8 | 5309.2 |1684.3 | 17.18 -Neigh | 330.99 | 331.12 | 331.22 | 0.5 | 1.55 -Comm | 523.3 | 539.24 | 623.15 | 137.0 | 2.53 -Output | 0.097643 | 0.09904 | 0.10756 | 1.0 | 0.00 -Modify | 624.92 | 855.63 | 897.23 | 299.0 | 4.01 -Other | | 122.8 | | | 0.58 +Pair | 8597.9 | 9509.6 | 10454 | 480.9 | 66.48 +Bond | 1.7877 | 2.2559 | 2.8669 | 19.7 | 0.02 +Kspace | 2141.2 | 3082 | 3987.1 | 842.0 | 21.55 +Neigh | 203.37 | 203.86 | 204.5 | 2.2 | 1.43 +Comm | 563.03 | 621.88 | 649.79 | 120.5 | 4.35 +Output | 0.087605 | 0.088635 | 0.095602 | 0.7 | 0.00 +Modify | 621.62 | 690.96 | 836.21 | 314.9 | 4.83 +Other | | 192.8 | | | 1.35 -Nlocal: 135.625 ave 142 max 128 min -Histogram: 1 0 1 0 0 3 0 2 0 1 -Nghost: 4260.00 ave 4302 max 4218 min -Histogram: 1 1 0 0 1 2 2 0 0 1 -Neighs: 1.25000 ave 6 max 0 min -Histogram: 6 0 0 0 0 0 1 0 0 1 +Nlocal: 90.4167 ave 96 max 82 min +Histogram: 1 0 1 1 1 1 2 2 1 2 +Nghost: 3917.17 ave 3994 max 3861 min +Histogram: 3 0 3 0 1 1 1 2 0 1 +Neighs: 0.833333 ave 4 max 0 min +Histogram: 8 0 1 0 0 1 0 1 0 1 Total # of neighbors = 10 Ave neighs/atom = 0.0092165899 Ave special neighs/atom = 2.0092166 -Neighbor list builds = 80961 +Neighbor list builds = 80894 Dangerous builds = 0 # write_restart restart.*.lmp @@ -2798,13 +670,13 @@ System init for write_data ... PPPM initialization ... extracting TIP4P info from pair style using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339) - G vector (1/distance) = 0.28527745 + G vector (1/distance) = 0.2855962 grid = 15 15 15 stencil order = 5 - estimated absolute RMS force accuracy = 0.014795836 - estimated relative force accuracy = 4.4557221e-05 + estimated absolute RMS force accuracy = 0.014616839 + estimated relative force accuracy = 4.4018178e-05 using double precision FFTW3 - 3d grid and FFT values/proc = 2744 512 + 3d grid and FFT values/proc = 2352 450 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 @@ -2827,4 +699,4 @@ Neighbor list info ... pair build: half/bin/newton stencil: half/bin/3d/newton bin: standard -Total wall time: 6:12:38 +Total wall time: 4:09:32 diff --git a/examples/USER/fep/CH4hyd/fep10/fep10.fep b/examples/USER/fep/CH4hyd/fep10/fep10.fep index 6161d480fe..53c093bb55 100644 --- a/examples/USER/fep/CH4hyd/fep10/fep10.fep +++ b/examples/USER/fep/CH4hyd/fep10/fep10.fep @@ -1,22 +1,22 @@ # Time-averaged data for fix FEP -# TimeStep c_FEP[1] c_FEP[2] -100000 0.164483 0.761032 -200000 0.144176 0.78868 -300000 0.121538 0.821346 -400000 0.110912 0.839373 -500000 0.0877711 0.878701 -600000 0.0772824 0.894786 -700000 0.0599042 0.925429 -800000 0.0482336 0.952282 -900000 0.0235244 1.01104 -1000000 0.00669003 1.04034 -1100000 -0.0480557 1.23998 -1200000 -0.0394403 1.18336 -1300000 -0.183572 1.60602 -1400000 -0.18772 1.65213 -1500000 -0.288544 2.10261 -1600000 -0.407147 2.74905 -1700000 -0.426655 2.4725 -1800000 -0.444789 2.2147 -1900000 -0.209718 1.45201 -2000000 -0.0696584 1.13166 +# TimeStep c_FEP[1] c_FEP[2] c_FEP[3] +100000 0.158157 8461.17 11000.7 +200000 0.139178 8759.55 11001 +300000 0.128455 8934.01 11008.5 +400000 0.116877 9111.62 10984.6 +500000 0.0959445 9536.39 11034.6 +600000 0.0799249 9773.35 10979.5 +700000 0.0720308 9995.68 11018.3 +800000 0.0517984 10422 11007.4 +900000 0.047168 10511.6 10986.7 +1000000 -0.0106684 11744.2 10959 +1100000 -0.0333101 12445.3 10955.3 +1200000 0.000259362 11553.2 10975.3 +1300000 -0.0989019 15082.8 11002.9 +1400000 -0.136202 16006.9 11015.9 +1500000 -0.35317 28280.3 10979.5 +1600000 -0.376527 27994.4 10941.1 +1700000 -0.466717 28704.9 10977.5 +1800000 -0.40276 22879.4 10952.8 +1900000 -0.236423 16600.5 10966 +2000000 -0.0676637 12337.9 10936.9 diff --git a/examples/USER/fep/CH4hyd/fep10/in.fep10.lmp b/examples/USER/fep/CH4hyd/fep10/in.fep10.lmp index 82564bc099..d25048a1f0 100644 --- a/examples/USER/fep/CH4hyd/fep10/in.fep10.lmp +++ b/examples/USER/fep/CH4hyd/fep10/in.fep10.lmp @@ -41,7 +41,7 @@ timestep 1.0 velocity all create ${TK} 12345 -thermo_style multi +thermo_style custom step etotal ke pe evdwl ecoul elong temp press density thermo 5000 fix TPSTAT all npt temp ${TK} ${TK} 100 iso ${PBAR} ${PBAR} 1000 @@ -60,7 +60,7 @@ fix ADAPT all adapt/fep 100000 & atom charge 2 v_q2 & after yes -fix PRINT all print 100000 "adapt lambda = ${lambda} q1 = ${q1} q2 = ${q2}" +thermo_style custom step etotal ke pe evdwl ecoul elong temp press density v_lambda v_q1 v_q2 variable dlambda equal -0.05 variable dq1 equal -0.24*v_dlambda @@ -69,11 +69,12 @@ variable dq2 equal 0.06*v_dlambda compute FEP all fep ${TK} & pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_dlambda & atom charge 1 v_dq1 & - atom charge 2 v_dq2 + atom charge 2 v_dq2 & + volume yes -fix FEP all ave/time 20 4000 100000 c_FEP[1] c_FEP[2] file fep10.fep +fix FEP all ave/time 20 4000 100000 c_FEP[*] file fep10.fep -dump TRAJ all custom 20000 dump.lammpstrj id mol type element x y z ix iy iz +dump TRAJ all custom 20000 dump.lammpstrj id mol type element xu yu zu dump_modify TRAJ element C H O H run 2000000 diff --git a/examples/USER/fep/CH4hyd/fep10/log.lammps b/examples/USER/fep/CH4hyd/fep10/log.lammps index 9904c8e849..aa1c714a08 100644 --- a/examples/USER/fep/CH4hyd/fep10/log.lammps +++ b/examples/USER/fep/CH4hyd/fep10/log.lammps @@ -17,7 +17,7 @@ special_bonds lj/coul 0.0 0.0 0.5 read_data data.lmp Reading data file ... orthogonal box = (-13.443762 -13.443762 -13.443762) to (13.443762 13.443762 13.443762) - 2 by 2 by 2 MPI processor grid + 2 by 2 by 3 MPI processor grid reading atoms ... 1085 atoms scanning bonds ... @@ -35,8 +35,8 @@ Finding 1-2 1-3 1-4 neighbors ... 3 = max # of 1-3 neighbors 3 = max # of 1-4 neighbors 4 = max # of special neighbors - special bonds CPU = 0.000 seconds - read_data CPU = 0.010 seconds + special bonds CPU = 0.001 seconds + read_data CPU = 0.014 seconds pair_style hybrid lj/cut/coul/long 10.0 10.0 lj/cut/tip4p/long/soft 3 4 2 2 0.125 1 0.5 10.0 10.0 10.0 pair_modify tail no @@ -62,7 +62,7 @@ fix SHAKE all shake 0.0001 20 0 b 2 a 2 0 = # of size 3 clusters 0 = # of size 4 clusters 360 = # of frozen angles - find clusters CPU = 0.000 seconds + find clusters CPU = 0.001 seconds neighbor 2.0 bin @@ -71,7 +71,7 @@ timestep 1.0 velocity all create ${TK} 12345 velocity all create 300 12345 -thermo_style multi +thermo_style custom step etotal ke pe evdwl ecoul elong temp press density thermo 5000 fix TPSTAT all npt temp ${TK} ${TK} 100 iso ${PBAR} ${PBAR} 1000 @@ -90,7 +90,7 @@ PPPM initialization ... estimated absolute RMS force accuracy = 0.025872736 estimated relative force accuracy = 7.7914976e-05 using double precision FFTW3 - 3d grid and FFT values/proc = 2744 512 + 3d grid and FFT values/proc = 2352 450 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 @@ -113,161 +113,57 @@ Neighbor list info ... pair build: half/bin/newton stencil: half/bin/3d/newton bin: standard -Per MPI rank memory allocation (min/avg/max) = 10.96 | 10.97 | 10.97 Mbytes ----------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- -TotEng = 546.3302 KinEng = 647.4319 Temp = 300.0000 -PotEng = -101.1018 E_bond = 0.0000 E_angle = 0.1685 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -205.3630 -E_coul = 29920.6270 E_long = -29816.5343 Press = 788.9178 -Volume = 19438.0383 ----------------- Step 5000 ----- CPU = 35.6334 (sec) ---------------- -TotEng = -3249.5229 KinEng = 677.1754 Temp = 313.7822 -PotEng = -3926.6982 E_bond = 0.4921 E_angle = 0.6490 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.6142 -E_coul = 25384.8948 E_long = -30017.3484 Press = -566.6334 -Volume = 11278.7440 ----------------- Step 10000 ----- CPU = 70.0499 (sec) ---------------- -TotEng = -3276.8678 KinEng = 662.6316 Temp = 307.0430 -PotEng = -3939.4994 E_bond = 0.6627 E_angle = 1.0477 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.4361 -E_coul = 25339.2546 E_long = -30016.9004 Press = -584.4715 -Volume = 11325.6159 ----------------- Step 15000 ----- CPU = 99.5198 (sec) ---------------- -TotEng = -3311.2008 KinEng = 658.2395 Temp = 305.0079 -PotEng = -3969.4403 E_bond = 0.7815 E_angle = 1.1111 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.0924 -E_coul = 25325.8730 E_long = -30019.2983 Press = -749.5951 -Volume = 11061.0213 ----------------- Step 20000 ----- CPU = 129.2813 (sec) ---------------- -TotEng = -3254.5767 KinEng = 642.7737 Temp = 297.8415 -PotEng = -3897.3504 E_bond = 0.6049 E_angle = 2.7012 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.3239 -E_coul = 25350.2488 E_long = -30014.2292 Press = 540.6539 -Volume = 11192.6338 ----------------- Step 25000 ----- CPU = 158.8454 (sec) ---------------- -TotEng = -3309.7550 KinEng = 649.2518 Temp = 300.8432 -PotEng = -3959.0067 E_bond = 0.1166 E_angle = 2.2399 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.6953 -E_coul = 25311.0030 E_long = -30016.0615 Press = 165.9297 -Volume = 10911.2056 ----------------- Step 30000 ----- CPU = 187.1305 (sec) ---------------- -TotEng = -3271.1290 KinEng = 644.3552 Temp = 298.5743 -PotEng = -3915.4842 E_bond = 1.2824 E_angle = 1.0668 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.6372 -E_coul = 25359.6488 E_long = -30014.1194 Press = -25.2790 -Volume = 11045.6402 ----------------- Step 35000 ----- CPU = 216.0127 (sec) ---------------- -TotEng = -3358.2879 KinEng = 646.9602 Temp = 299.7814 -PotEng = -4005.2481 E_bond = 1.4396 E_angle = 0.6800 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.9181 -E_coul = 25283.7560 E_long = -30015.0418 Press = -825.9387 -Volume = 11062.9820 ----------------- Step 40000 ----- CPU = 259.2223 (sec) ---------------- -TotEng = -3358.7363 KinEng = 641.3884 Temp = 297.1996 -PotEng = -4000.1248 E_bond = 0.1362 E_angle = 1.2822 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.3240 -E_coul = 25232.5610 E_long = -30014.4281 Press = 377.1957 -Volume = 10863.9606 ----------------- Step 45000 ----- CPU = 310.6046 (sec) ---------------- -TotEng = -3253.3446 KinEng = 680.1977 Temp = 315.1826 -PotEng = -3933.5423 E_bond = 0.3584 E_angle = 1.1126 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.0135 -E_coul = 25342.2382 E_long = -30015.2650 Press = 384.5640 -Volume = 10794.9551 ----------------- Step 50000 ----- CPU = 361.2744 (sec) ---------------- -TotEng = -3306.0628 KinEng = 668.4442 Temp = 309.7364 -PotEng = -3974.5070 E_bond = 0.1831 E_angle = 1.0466 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.2109 -E_coul = 25302.2909 E_long = -30017.2385 Press = 393.7984 -Volume = 10721.0608 ----------------- Step 55000 ----- CPU = 411.9845 (sec) ---------------- -TotEng = -3287.6409 KinEng = 651.3451 Temp = 301.8133 -PotEng = -3938.9861 E_bond = 0.4086 E_angle = 1.1786 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.9002 -E_coul = 25383.3694 E_long = -30014.8429 Press = -979.9206 -Volume = 11094.4863 ----------------- Step 60000 ----- CPU = 461.7814 (sec) ---------------- -TotEng = -3250.9162 KinEng = 655.2141 Temp = 303.6060 -PotEng = -3906.1303 E_bond = 0.8848 E_angle = 1.9456 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.9929 -E_coul = 25398.8259 E_long = -30014.7796 Press = -708.2780 -Volume = 11216.3172 ----------------- Step 65000 ----- CPU = 513.6779 (sec) ---------------- -TotEng = -3318.2283 KinEng = 622.1905 Temp = 288.3039 -PotEng = -3940.4188 E_bond = 0.4604 E_angle = 0.9267 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.9024 -E_coul = 25350.8128 E_long = -30014.5212 Press = -436.9603 -Volume = 11001.0061 ----------------- Step 70000 ----- CPU = 565.1234 (sec) ---------------- -TotEng = -3289.6806 KinEng = 661.9884 Temp = 306.7450 -PotEng = -3951.6690 E_bond = 1.7859 E_angle = 1.5718 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.5478 -E_coul = 25327.6383 E_long = -30016.2129 Press = -350.3347 -Volume = 11051.2214 ----------------- Step 75000 ----- CPU = 615.0250 (sec) ---------------- -TotEng = -3312.1374 KinEng = 651.7605 Temp = 302.0057 -PotEng = -3963.8979 E_bond = 0.3076 E_angle = 1.8688 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 804.7034 -E_coul = 25243.6581 E_long = -30014.4359 Press = 1282.6902 -Volume = 10948.8077 ----------------- Step 80000 ----- CPU = 666.0656 (sec) ---------------- -TotEng = -3317.0612 KinEng = 649.1331 Temp = 300.7883 -PotEng = -3966.1944 E_bond = 0.2876 E_angle = 0.7633 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.4099 -E_coul = 25286.7966 E_long = -30015.4518 Press = 427.2626 -Volume = 10921.5608 ----------------- Step 85000 ----- CPU = 716.8751 (sec) ---------------- -TotEng = -3309.6810 KinEng = 644.4863 Temp = 298.6351 -PotEng = -3954.1672 E_bond = 0.7701 E_angle = 2.0585 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.2228 -E_coul = 25278.8383 E_long = -30016.0570 Press = 768.7683 -Volume = 11045.4796 ----------------- Step 90000 ----- CPU = 768.2114 (sec) ---------------- -TotEng = -3337.9398 KinEng = 648.7464 Temp = 300.6091 -PotEng = -3986.6863 E_bond = 0.2227 E_angle = 0.7413 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.1124 -E_coul = 25308.1384 E_long = -30013.9010 Press = -298.2057 -Volume = 10769.7743 ----------------- Step 95000 ----- CPU = 819.9005 (sec) ---------------- -TotEng = -3298.7314 KinEng = 626.7861 Temp = 290.4333 -PotEng = -3925.5174 E_bond = 0.7661 E_angle = 0.7939 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.7105 -E_coul = 25378.1814 E_long = -30015.9692 Press = -676.3619 -Volume = 11083.1200 ----------------- Step 100000 ----- CPU = 871.2485 (sec) ---------------- -TotEng = -3238.7176 KinEng = 666.3859 Temp = 308.7827 -PotEng = -3905.1035 E_bond = 0.3554 E_angle = 1.3855 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 687.1995 -E_coul = 25420.5059 E_long = -30014.5498 Press = -1073.6795 -Volume = 11215.5371 -Loop time of 871.249 on 8 procs for 100000 steps with 1085 atoms +Per MPI rank memory allocation (min/avg/max) = 10.87 | 10.88 | 10.90 Mbytes +Step TotEng KinEng PotEng E_vdwl E_coul E_long Temp Press Density + 0 546.33019 647.43194 -101.10176 -205.36298 29920.627 -29816.534 300 788.91776 0.55642578 + 5000 -3293.7887 627.99038 -3921.7791 719.6947 25372.789 -30015.189 290.99138 -479.95734 0.9593797 + 10000 -3331.8077 662.98464 -3994.7923 713.75931 25307.342 -30018.317 307.20664 -898.12579 0.98999504 + 15000 -3301.0664 627.03645 -3928.1029 713.74138 25370.946 -30014.046 290.54936 -109.9857 0.99219341 + 20000 -3297.0753 653.68091 -3950.7562 690.09393 25371.803 -30016.409 302.89558 -1292.1349 0.97162179 + 25000 -3275.1265 686.51678 -3961.6433 721.21849 25332.103 -30016.791 318.11071 -782.2511 0.96262585 + 30000 -3319.4764 641.48819 -3960.9646 695.13846 25358.256 -30016.462 297.24585 -1032.3693 0.97723105 + 35000 -3339.5958 640.96354 -3980.5593 746.14675 25286.621 -30016.405 297.00274 -144.41371 0.99597619 + 40000 -3303.8432 650.4284 -3954.2716 763.59884 25292.808 -30013.426 301.38846 290.54097 0.97091267 + 45000 -3288.6614 644.14778 -3932.8092 738.75427 25339.802 -30013.275 298.47822 203.13743 0.98353192 + 50000 -3314.5145 647.31284 -3961.8273 734.66685 25319.659 -30017.097 299.94481 -575.98875 0.96495858 + 55000 -3325.2116 627.09779 -3952.3094 758.50764 25300.029 -30012.977 290.57778 115.22411 0.96610359 + 60000 -3279.2821 660.91919 -3940.2013 777.80296 25297.967 -30017.7 306.24957 512.56809 0.95818026 + 65000 -3348.4144 627.03753 -3975.4519 663.13879 25377.083 -30017.103 290.54986 -1659.0852 0.99578827 + 70000 -3217.4766 677.26277 -3894.7394 720.54024 25395.021 -30012.777 313.82269 375.82022 0.99971463 + 75000 -3281.149 677.15421 -3958.3032 733.96553 25322.666 -30016.859 313.77238 -255.76801 0.98119917 + 80000 -3305.1444 657.51092 -3962.6553 791.41752 25259.267 -30014.718 304.67029 1173.0658 0.99379829 + 85000 -3304.8727 630.4153 -3935.288 735.79644 25341.978 -30016.371 292.11501 -267.42267 0.96149675 + 90000 -3300.5216 656.36473 -3956.8864 760.14613 25296.025 -30017.438 304.13918 414.5575 0.98279507 + 95000 -3278.8725 650.70078 -3929.5733 716.16787 25367.048 -30014.72 301.51468 -390.98983 0.97417615 + 100000 -3294.7866 648.37071 -3943.1573 689.04498 25379.449 -30013.819 300.435 -1095.9528 0.98149922 +Loop time of 669.917 on 12 procs for 100000 steps with 1085 atoms -Performance: 9.917 ns/day, 2.420 hours/ns, 114.778 timesteps/s -97.5% CPU use with 8 MPI tasks x 1 OpenMP threads +Performance: 12.897 ns/day, 1.861 hours/ns, 149.272 timesteps/s +96.8% CPU use with 12 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 571.46 | 642.37 | 698.94 | 161.2 | 73.73 -Bond | 0.08468 | 0.11745 | 0.22045 | 12.4 | 0.01 -Kspace | 87.701 | 144.35 | 215.17 | 340.1 | 16.57 -Neigh | 14.084 | 14.092 | 14.102 | 0.2 | 1.62 -Comm | 25.17 | 25.942 | 29.623 | 27.4 | 2.98 -Output | 0.0010577 | 0.0011206 | 0.0015347 | 0.5 | 0.00 -Modify | 29.816 | 39.801 | 41.687 | 60.0 | 4.57 -Other | | 4.577 | | | 0.53 +Pair | 402.61 | 445.28 | 475.76 | 108.3 | 66.47 +Bond | 0.07811 | 0.11159 | 0.23902 | 14.3 | 0.02 +Kspace | 109 | 139.2 | 182.04 | 193.5 | 20.78 +Neigh | 10.026 | 10.046 | 10.071 | 0.5 | 1.50 +Comm | 27.701 | 30.984 | 32.284 | 31.8 | 4.63 +Output | 0.0012085 | 0.0012518 | 0.0016687 | 0.4 | 0.00 +Modify | 30.502 | 34.847 | 43.475 | 84.1 | 5.20 +Other | | 9.442 | | | 1.41 -Nlocal: 135.625 ave 149 max 118 min -Histogram: 1 0 1 1 0 0 2 1 0 2 -Nghost: 4275.88 ave 4299 max 4254 min -Histogram: 1 0 1 2 1 0 1 0 1 1 -Neighs: 1.25000 ave 10 max 0 min -Histogram: 7 0 0 0 0 0 0 0 0 1 +Nlocal: 90.4167 ave 100 max 78 min +Histogram: 1 0 0 3 1 2 0 1 2 2 +Nghost: 3899.33 ave 3973 max 3848 min +Histogram: 2 1 2 2 1 0 2 0 0 2 +Neighs: 0.833333 ave 10 max 0 min +Histogram: 11 0 0 0 0 0 0 0 0 1 Total # of neighbors = 10 Ave neighs/atom = 0.0092165899 Ave special neighs/atom = 2.0092166 -Neighbor list builds = 4038 +Neighbor list builds = 4057 Dangerous builds = 1 reset_timestep 0 @@ -278,31 +174,31 @@ variable q2 equal 0.06*v_lambda fix ADAPT all adapt/fep 100000 pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_lambda atom charge 1 v_q1 atom charge 2 v_q2 after yes -fix PRINT all print 100000 "adapt lambda = ${lambda} q1 = ${q1} q2 = ${q2}" +thermo_style custom step etotal ke pe evdwl ecoul elong temp press density v_lambda v_q1 v_q2 variable dlambda equal -0.05 variable dq1 equal -0.24*v_dlambda variable dq2 equal 0.06*v_dlambda -compute FEP all fep ${TK} pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_dlambda atom charge 1 v_dq1 atom charge 2 v_dq2 -compute FEP all fep 300 pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_dlambda atom charge 1 v_dq1 atom charge 2 v_dq2 +compute FEP all fep ${TK} pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_dlambda atom charge 1 v_dq1 atom charge 2 v_dq2 volume yes +compute FEP all fep 300 pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_dlambda atom charge 1 v_dq1 atom charge 2 v_dq2 volume yes -fix FEP all ave/time 20 4000 100000 c_FEP[1] c_FEP[2] file fep10.fep +fix FEP all ave/time 20 4000 100000 c_FEP[*] file fep10.fep -dump TRAJ all custom 20000 dump.lammpstrj id mol type element x y z ix iy iz +dump TRAJ all custom 20000 dump.lammpstrj id mol type element xu yu zu dump_modify TRAJ element C H O H run 2000000 PPPM initialization ... extracting TIP4P info from pair style using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339) - G vector (1/distance) = 0.28510443 + G vector (1/distance) = 0.28556787 grid = 15 15 15 stencil order = 5 - estimated absolute RMS force accuracy = 0.014893999 - estimated relative force accuracy = 4.4852836e-05 + estimated absolute RMS force accuracy = 0.014632842 + estimated relative force accuracy = 4.4066369e-05 using double precision FFTW3 - 3d grid and FFT values/proc = 2744 512 + 3d grid and FFT values/proc = 2352 450 FEP settings ... temperature = 300.000000 tail no @@ -331,2462 +227,437 @@ Neighbor list info ... pair build: half/bin/newton stencil: half/bin/3d/newton bin: standard -adapt lambda = 1 q1 = -0.24 q2 = 0.06 -Per MPI rank memory allocation (min/avg/max) = 12.26 | 12.27 | 12.28 Mbytes ----------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- -TotEng = -3238.4288 KinEng = 666.3859 Temp = 308.7827 -PotEng = -3904.8147 E_bond = 0.3554 E_angle = 1.3855 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 687.1995 -E_coul = 27072.5337 E_long = -31666.2888 Press = -887.2683 -Volume = 11215.5371 ----------------- Step 5000 ----- CPU = 51.0766 (sec) ---------------- -TotEng = -3335.8167 KinEng = 649.2422 Temp = 300.8388 -PotEng = -3985.0589 E_bond = 0.3227 E_angle = 0.5748 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 821.7935 -E_coul = 26860.9449 E_long = -31668.6949 Press = 1541.9346 -Volume = 10821.0717 ----------------- Step 10000 ----- CPU = 103.7277 (sec) ---------------- -TotEng = -3303.6452 KinEng = 639.0660 Temp = 296.1235 -PotEng = -3942.7113 E_bond = 0.0996 E_angle = 0.7205 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.1501 -E_coul = 27002.5192 E_long = -31665.2006 Press = -70.9028 -Volume = 10716.2503 ----------------- Step 15000 ----- CPU = 156.6971 (sec) ---------------- -TotEng = -3270.1086 KinEng = 643.5091 Temp = 298.1823 -PotEng = -3913.6177 E_bond = 0.2313 E_angle = 0.4289 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 802.6937 -E_coul = 26949.0361 E_long = -31666.0078 Press = 1884.1863 -Volume = 10850.7373 ----------------- Step 20000 ----- CPU = 209.1615 (sec) ---------------- -TotEng = -3264.5064 KinEng = 660.0630 Temp = 305.8528 -PotEng = -3924.5694 E_bond = 0.2620 E_angle = 1.2314 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.4062 -E_coul = 27018.3588 E_long = -31665.8278 Press = 31.8180 -Volume = 10825.1112 ----------------- Step 25000 ----- CPU = 264.3782 (sec) ---------------- -TotEng = -3317.2013 KinEng = 630.1309 Temp = 291.9833 -PotEng = -3947.3322 E_bond = 0.3116 E_angle = 0.7358 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.7086 -E_coul = 26971.0424 E_long = -31669.1306 Press = 652.9826 -Volume = 10918.1309 ----------------- Step 30000 ----- CPU = 320.2545 (sec) ---------------- -TotEng = -3351.4168 KinEng = 596.0266 Temp = 276.1803 -PotEng = -3947.4434 E_bond = 0.1118 E_angle = 1.9620 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.8243 -E_coul = 26955.7253 E_long = -31666.0668 Press = 498.7268 -Volume = 10888.8544 ----------------- Step 35000 ----- CPU = 375.8992 (sec) ---------------- -TotEng = -3371.1959 KinEng = 633.2481 Temp = 293.4276 -PotEng = -4004.4440 E_bond = 0.2437 E_angle = 1.0526 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.4139 -E_coul = 26936.8692 E_long = -31668.0235 Press = -878.4471 -Volume = 10942.5746 ----------------- Step 40000 ----- CPU = 431.6431 (sec) ---------------- -TotEng = -3300.4340 KinEng = 671.7197 Temp = 311.2542 -PotEng = -3972.1537 E_bond = 0.2126 E_angle = 1.1020 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.4450 -E_coul = 26961.1040 E_long = -31668.0174 Press = 251.6735 -Volume = 10708.4416 ----------------- Step 45000 ----- CPU = 487.8248 (sec) ---------------- -TotEng = -3268.6017 KinEng = 643.7041 Temp = 298.2726 -PotEng = -3912.3057 E_bond = 1.0686 E_angle = 0.6610 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.7519 -E_coul = 27045.4383 E_long = -31668.2256 Press = -92.2244 -Volume = 10836.8968 ----------------- Step 50000 ----- CPU = 543.0450 (sec) ---------------- -TotEng = -3300.3278 KinEng = 661.0551 Temp = 306.3125 -PotEng = -3961.3829 E_bond = 0.1381 E_angle = 2.3022 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.2770 -E_coul = 26955.5459 E_long = -31667.6461 Press = 632.0050 -Volume = 10782.1259 ----------------- Step 55000 ----- CPU = 597.2867 (sec) ---------------- -TotEng = -3379.3367 KinEng = 628.5280 Temp = 291.2405 -PotEng = -4007.8647 E_bond = 0.3564 E_angle = 1.8735 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.5455 -E_coul = 26871.2171 E_long = -31668.8573 Press = 685.6225 -Volume = 10896.4239 ----------------- Step 60000 ----- CPU = 651.3740 (sec) ---------------- -TotEng = -3364.7945 KinEng = 617.5017 Temp = 286.1312 -PotEng = -3982.2962 E_bond = 2.1694 E_angle = 2.0545 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.2177 -E_coul = 26895.9607 E_long = -31668.6986 Press = 787.1075 -Volume = 10971.5820 ----------------- Step 65000 ----- CPU = 707.2012 (sec) ---------------- -TotEng = -3322.5163 KinEng = 608.8047 Temp = 282.1013 -PotEng = -3931.3210 E_bond = 1.0937 E_angle = 0.7497 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.2853 -E_coul = 26960.4096 E_long = -31664.8593 Press = 752.8217 -Volume = 10866.3010 ----------------- Step 70000 ----- CPU = 762.4037 (sec) ---------------- -TotEng = -3340.7276 KinEng = 638.4137 Temp = 295.8212 -PotEng = -3979.1413 E_bond = 1.1463 E_angle = 1.6793 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.5208 -E_coul = 26944.6029 E_long = -31667.0905 Press = -957.3639 -Volume = 11408.6910 ----------------- Step 75000 ----- CPU = 817.7411 (sec) ---------------- -TotEng = -3333.9967 KinEng = 651.2292 Temp = 301.7595 -PotEng = -3985.2259 E_bond = 0.8435 E_angle = 3.3756 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.4684 -E_coul = 26926.7778 E_long = -31668.6914 Press = 165.6328 -Volume = 10862.8700 ----------------- Step 80000 ----- CPU = 873.4117 (sec) ---------------- -TotEng = -3356.4197 KinEng = 620.3760 Temp = 287.4631 -PotEng = -3976.7957 E_bond = 1.5321 E_angle = 0.5394 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.2256 -E_coul = 26949.7390 E_long = -31664.8318 Press = -567.7401 -Volume = 11141.4486 ----------------- Step 85000 ----- CPU = 928.7191 (sec) ---------------- -TotEng = -3280.6313 KinEng = 655.3744 Temp = 303.6803 -PotEng = -3936.0057 E_bond = 1.1022 E_angle = 3.2255 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.8263 -E_coul = 27032.6604 E_long = -31668.8201 Press = -1290.2168 -Volume = 11170.1613 ----------------- Step 90000 ----- CPU = 983.9572 (sec) ---------------- -TotEng = -3312.2252 KinEng = 642.0373 Temp = 297.5003 -PotEng = -3954.2625 E_bond = 1.6095 E_angle = 1.2538 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.2828 -E_coul = 26951.1656 E_long = -31665.5742 Press = 312.9361 -Volume = 10916.6185 ----------------- Step 95000 ----- CPU = 1038.9906 (sec) ---------------- -TotEng = -3321.7822 KinEng = 634.7187 Temp = 294.1091 -PotEng = -3956.5009 E_bond = 1.3923 E_angle = 1.3670 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.9508 -E_coul = 27005.1455 E_long = -31669.3564 Press = -768.1237 -Volume = 11123.6582 -adapt lambda = 0.95 q1 = -0.228 q2 = 0.057 ----------------- Step 100000 ----- CPU = 1094.3573 (sec) ---------------- -TotEng = -3242.7723 KinEng = 657.4354 Temp = 304.6353 -PotEng = -3900.2077 E_bond = 0.4630 E_angle = 0.8479 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 684.8003 -E_coul = 27081.8195 E_long = -31668.1384 Press = -318.8299 -Volume = 10871.5900 ----------------- Step 105000 ----- CPU = 1147.1655 (sec) ---------------- -TotEng = -3295.7549 KinEng = 663.2122 Temp = 307.3121 -PotEng = -3958.9672 E_bond = 1.1863 E_angle = 1.5790 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 656.3895 -E_coul = 27052.0860 E_long = -31670.2078 Press = -1576.9773 -Volume = 11037.5010 ----------------- Step 110000 ----- CPU = 1197.8597 (sec) ---------------- -TotEng = -3287.0193 KinEng = 649.1851 Temp = 300.8123 -PotEng = -3936.2044 E_bond = 1.0215 E_angle = 2.8465 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.5450 -E_coul = 27037.5336 E_long = -31669.1510 Press = -1464.0354 -Volume = 11321.6192 ----------------- Step 115000 ----- CPU = 1248.7239 (sec) ---------------- -TotEng = -3311.5134 KinEng = 658.6436 Temp = 305.1952 -PotEng = -3970.1571 E_bond = 0.6856 E_angle = 0.7784 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.2799 -E_coul = 26978.7782 E_long = -31667.6790 Press = -852.6587 -Volume = 11193.3207 ----------------- Step 120000 ----- CPU = 1300.5133 (sec) ---------------- -TotEng = -3353.8475 KinEng = 638.8277 Temp = 296.0131 -PotEng = -3992.6751 E_bond = 0.3809 E_angle = 1.9922 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.4726 -E_coul = 26898.9044 E_long = -31666.4253 Press = 192.2667 -Volume = 10968.1679 ----------------- Step 125000 ----- CPU = 1356.4309 (sec) ---------------- -TotEng = -3311.2379 KinEng = 640.6164 Temp = 296.8419 -PotEng = -3951.8543 E_bond = 0.8675 E_angle = 3.1351 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.0879 -E_coul = 26949.5552 E_long = -31664.5000 Press = 465.9414 -Volume = 11047.7837 ----------------- Step 130000 ----- CPU = 1412.0595 (sec) ---------------- -TotEng = -3275.3458 KinEng = 669.7630 Temp = 310.3475 -PotEng = -3945.1088 E_bond = 0.6802 E_angle = 1.5983 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.3980 -E_coul = 27011.9268 E_long = -31666.7121 Press = -716.1341 -Volume = 11047.4197 ----------------- Step 135000 ----- CPU = 1468.2001 (sec) ---------------- -TotEng = -3243.0579 KinEng = 655.5438 Temp = 303.7588 -PotEng = -3898.6017 E_bond = 0.5433 E_angle = 0.9613 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.2150 -E_coul = 27019.3814 E_long = -31666.7027 Press = 403.1722 -Volume = 11203.9914 ----------------- Step 140000 ----- CPU = 1524.5364 (sec) ---------------- -TotEng = -3350.4879 KinEng = 672.8658 Temp = 311.7853 -PotEng = -4023.3537 E_bond = 0.3629 E_angle = 1.3447 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.3335 -E_coul = 26887.5768 E_long = -31670.9716 Press = 210.7947 -Volume = 10743.4321 ----------------- Step 145000 ----- CPU = 1580.5787 (sec) ---------------- -TotEng = -3343.6416 KinEng = 612.8459 Temp = 283.9739 -PotEng = -3956.4875 E_bond = 0.6743 E_angle = 1.6793 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 827.4844 -E_coul = 26882.7734 E_long = -31669.0988 Press = 1441.0026 -Volume = 11083.5728 ----------------- Step 150000 ----- CPU = 1634.8026 (sec) ---------------- -TotEng = -3280.2900 KinEng = 694.6386 Temp = 321.8741 -PotEng = -3974.9287 E_bond = 0.5583 E_angle = 1.5379 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.5503 -E_coul = 26947.4837 E_long = -31668.0588 Press = 274.4745 -Volume = 10880.5380 ----------------- Step 155000 ----- CPU = 1691.3788 (sec) ---------------- -TotEng = -3324.7883 KinEng = 647.3400 Temp = 299.9574 -PotEng = -3972.1283 E_bond = 0.8767 E_angle = 1.4087 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.6817 -E_coul = 26941.2329 E_long = -31665.3283 Press = 323.3037 -Volume = 10675.7932 ----------------- Step 160000 ----- CPU = 1748.8866 (sec) ---------------- -TotEng = -3299.2891 KinEng = 661.0284 Temp = 306.3002 -PotEng = -3960.3174 E_bond = 0.8343 E_angle = 1.2199 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.6775 -E_coul = 26930.0222 E_long = -31669.0713 Press = 1204.0623 -Volume = 10697.8634 ----------------- Step 165000 ----- CPU = 1805.3282 (sec) ---------------- -TotEng = -3321.3987 KinEng = 653.4194 Temp = 302.7744 -PotEng = -3974.8181 E_bond = 0.5055 E_angle = 0.6169 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.6164 -E_coul = 26904.2502 E_long = -31668.8070 Press = 849.2124 -Volume = 10904.9624 ----------------- Step 170000 ----- CPU = 1860.5083 (sec) ---------------- -TotEng = -3331.1358 KinEng = 647.9590 Temp = 300.2442 -PotEng = -3979.0948 E_bond = 0.9918 E_angle = 2.2343 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.8852 -E_coul = 26988.0707 E_long = -31668.2767 Press = -1267.3062 -Volume = 11049.4308 ----------------- Step 175000 ----- CPU = 1916.1128 (sec) ---------------- -TotEng = -3369.4098 KinEng = 641.2188 Temp = 297.1210 -PotEng = -4010.6286 E_bond = 0.5064 E_angle = 2.1078 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.5051 -E_coul = 26867.1641 E_long = -31666.9120 Press = 38.8437 -Volume = 11148.5273 ----------------- Step 180000 ----- CPU = 1971.4419 (sec) ---------------- -TotEng = -3334.4336 KinEng = 643.4136 Temp = 298.1380 -PotEng = -3977.8473 E_bond = 0.1585 E_angle = 1.9893 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.4203 -E_coul = 26936.0305 E_long = -31668.4459 Press = -125.1326 -Volume = 11116.3214 ----------------- Step 185000 ----- CPU = 2027.5630 (sec) ---------------- -TotEng = -3303.5669 KinEng = 650.7552 Temp = 301.5399 -PotEng = -3954.3221 E_bond = 0.4152 E_angle = 1.5748 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.3623 -E_coul = 26960.7817 E_long = -31665.4561 Press = 6.1221 -Volume = 11102.5217 ----------------- Step 190000 ----- CPU = 2083.6952 (sec) ---------------- -TotEng = -3360.8678 KinEng = 640.2984 Temp = 296.6945 -PotEng = -4001.1662 E_bond = 0.3345 E_angle = 1.8199 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.6720 -E_coul = 26908.4798 E_long = -31669.4725 Press = 357.1182 -Volume = 10806.9274 ----------------- Step 195000 ----- CPU = 2137.9546 (sec) ---------------- -TotEng = -3329.7702 KinEng = 618.1422 Temp = 286.4280 -PotEng = -3947.9124 E_bond = 0.2600 E_angle = 1.4125 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.2150 -E_coul = 26931.6292 E_long = -31665.4292 Press = 745.3542 -Volume = 10920.4477 -adapt lambda = 0.9 q1 = -0.216 q2 = 0.054 ----------------- Step 200000 ----- CPU = 2191.7878 (sec) ---------------- -TotEng = -3242.9155 KinEng = 648.7907 Temp = 300.6296 -PotEng = -3891.7062 E_bond = 0.5748 E_angle = 0.8721 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.6283 -E_coul = 27081.1865 E_long = -31668.9679 Press = -628.7188 -Volume = 10985.1023 ----------------- Step 205000 ----- CPU = 2242.0074 (sec) ---------------- -TotEng = -3268.8985 KinEng = 623.4008 Temp = 288.8647 -PotEng = -3892.2993 E_bond = 0.2744 E_angle = 1.8840 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.7305 -E_coul = 27027.0305 E_long = -31669.2188 Press = 683.3985 -Volume = 10918.6674 ----------------- Step 210000 ----- CPU = 2291.9957 (sec) ---------------- -TotEng = -3357.8135 KinEng = 650.1500 Temp = 301.2594 -PotEng = -4007.9634 E_bond = 0.5337 E_angle = 0.5313 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.0418 -E_coul = 26891.5531 E_long = -31666.6234 Press = -173.0635 -Volume = 11136.9420 ----------------- Step 215000 ----- CPU = 2343.7781 (sec) ---------------- -TotEng = -3277.8135 KinEng = 652.2864 Temp = 302.2494 -PotEng = -3930.1000 E_bond = 0.2144 E_angle = 1.1704 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.2743 -E_coul = 27031.4561 E_long = -31666.2152 Press = -783.7720 -Volume = 11080.1234 ----------------- Step 220000 ----- CPU = 2396.0453 (sec) ---------------- -TotEng = -3258.6810 KinEng = 650.3197 Temp = 301.3381 -PotEng = -3909.0007 E_bond = 0.8447 E_angle = 0.8568 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.5912 -E_coul = 27017.5288 E_long = -31664.8221 Press = 10.4350 -Volume = 11072.5036 ----------------- Step 225000 ----- CPU = 2451.4223 (sec) ---------------- -TotEng = -3352.5051 KinEng = 632.2203 Temp = 292.9514 -PotEng = -3984.7254 E_bond = 1.4952 E_angle = 1.4931 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.4849 -E_coul = 26937.8603 E_long = -31666.0590 Press = -131.4237 -Volume = 10971.6985 ----------------- Step 230000 ----- CPU = 2506.2660 (sec) ---------------- -TotEng = -3344.0398 KinEng = 644.2435 Temp = 298.5226 -PotEng = -3988.2833 E_bond = 0.6013 E_angle = 0.6982 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.7592 -E_coul = 26931.4996 E_long = -31669.8416 Press = -249.9668 -Volume = 11082.7434 ----------------- Step 235000 ----- CPU = 2561.0106 (sec) ---------------- -TotEng = -3313.1917 KinEng = 666.3282 Temp = 308.7559 -PotEng = -3979.5198 E_bond = 0.2061 E_angle = 1.4350 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.2036 -E_coul = 26964.7622 E_long = -31668.1267 Press = -567.8442 -Volume = 11008.3335 ----------------- Step 240000 ----- CPU = 2615.8896 (sec) ---------------- -TotEng = -3296.9349 KinEng = 644.3328 Temp = 298.5640 -PotEng = -3941.2677 E_bond = 0.2896 E_angle = 1.7019 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.5158 -E_coul = 27005.7868 E_long = -31666.5618 Press = -480.1116 -Volume = 11159.0381 ----------------- Step 245000 ----- CPU = 2671.2868 (sec) ---------------- -TotEng = -3242.0932 KinEng = 647.8857 Temp = 300.2102 -PotEng = -3889.9789 E_bond = 1.7715 E_angle = 1.0061 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.6079 -E_coul = 27057.1342 E_long = -31666.4986 Press = 94.3884 -Volume = 11081.2836 ----------------- Step 250000 ----- CPU = 2728.2594 (sec) ---------------- -TotEng = -3257.8677 KinEng = 664.9930 Temp = 308.1372 -PotEng = -3922.8607 E_bond = 1.1802 E_angle = 0.5243 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.7770 -E_coul = 26954.2681 E_long = -31666.6102 Press = 1458.6951 -Volume = 10871.9408 ----------------- Step 255000 ----- CPU = 2784.8587 (sec) ---------------- -TotEng = -3294.3954 KinEng = 629.9877 Temp = 291.9169 -PotEng = -3924.3830 E_bond = 0.5922 E_angle = 1.0125 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.7035 -E_coul = 27031.1626 E_long = -31663.8538 Press = -506.2190 -Volume = 11092.1662 ----------------- Step 260000 ----- CPU = 2840.6781 (sec) ---------------- -TotEng = -3263.8464 KinEng = 687.5157 Temp = 318.5736 -PotEng = -3951.3622 E_bond = 0.9475 E_angle = 1.0739 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.7915 -E_coul = 26958.6661 E_long = -31664.8412 Press = 5.4195 -Volume = 11260.1574 ----------------- Step 265000 ----- CPU = 2895.7422 (sec) ---------------- -TotEng = -3313.9831 KinEng = 668.5370 Temp = 309.7794 -PotEng = -3982.5202 E_bond = 0.4702 E_angle = 1.4305 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.7670 -E_coul = 26912.0974 E_long = -31667.2853 Press = 235.2419 -Volume = 11081.1685 ----------------- Step 270000 ----- CPU = 2951.7594 (sec) ---------------- -TotEng = -3361.7956 KinEng = 612.5257 Temp = 283.8255 -PotEng = -3974.3213 E_bond = 0.6447 E_angle = 0.8808 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.1675 -E_coul = 26941.9580 E_long = -31666.9723 Press = 225.5484 -Volume = 10819.6100 ----------------- Step 275000 ----- CPU = 3006.3559 (sec) ---------------- -TotEng = -3235.9166 KinEng = 674.5175 Temp = 312.5506 -PotEng = -3910.4341 E_bond = 0.6148 E_angle = 2.4868 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.0128 -E_coul = 27029.6593 E_long = -31661.2078 Press = -11.6046 -Volume = 11075.1903 ----------------- Step 280000 ----- CPU = 3060.8665 (sec) ---------------- -TotEng = -3309.1743 KinEng = 639.6309 Temp = 296.3852 -PotEng = -3948.8052 E_bond = 0.7537 E_angle = 2.0382 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.9856 -E_coul = 26941.7689 E_long = -31666.3516 Press = 729.7464 -Volume = 10868.2205 ----------------- Step 285000 ----- CPU = 3116.1130 (sec) ---------------- -TotEng = -3345.2183 KinEng = 652.7967 Temp = 302.4859 -PotEng = -3998.0151 E_bond = 0.9151 E_angle = 1.0907 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.6830 -E_coul = 26930.6823 E_long = -31665.3862 Press = -768.0709 -Volume = 11135.0905 ----------------- Step 290000 ----- CPU = 3171.4662 (sec) ---------------- -TotEng = -3369.7247 KinEng = 646.2058 Temp = 299.4318 -PotEng = -4015.9305 E_bond = 0.7896 E_angle = 1.2234 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.9566 -E_coul = 26875.5124 E_long = -31665.4125 Press = 164.5855 -Volume = 10969.4532 ----------------- Step 295000 ----- CPU = 3226.2965 (sec) ---------------- -TotEng = -3326.5567 KinEng = 592.8117 Temp = 274.6906 -PotEng = -3919.3684 E_bond = 0.6725 E_angle = 1.2448 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 686.6326 -E_coul = 27058.8533 E_long = -31666.7715 Press = -1093.1540 -Volume = 11263.6016 -adapt lambda = 0.85 q1 = -0.204 q2 = 0.051 ----------------- Step 300000 ----- CPU = 3280.8970 (sec) ---------------- -TotEng = -3311.9404 KinEng = 635.9700 Temp = 294.6889 -PotEng = -3947.9103 E_bond = 1.0250 E_angle = 2.7876 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.0964 -E_coul = 26978.1632 E_long = -31664.9826 Press = -124.4636 -Volume = 10977.6414 ----------------- Step 305000 ----- CPU = 3332.5392 (sec) ---------------- -TotEng = -3297.0243 KinEng = 662.5603 Temp = 307.0100 -PotEng = -3959.5846 E_bond = 0.0465 E_angle = 2.6438 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.4372 -E_coul = 26918.8730 E_long = -31667.5851 Press = 700.4153 -Volume = 11145.0912 ----------------- Step 310000 ----- CPU = 3382.9056 (sec) ---------------- -TotEng = -3377.9762 KinEng = 619.1751 Temp = 286.9066 -PotEng = -3997.1513 E_bond = 0.4824 E_angle = 2.1661 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.1327 -E_coul = 26928.5990 E_long = -31666.5315 Press = -526.0275 -Volume = 10979.5030 ----------------- Step 315000 ----- CPU = 3435.1068 (sec) ---------------- -TotEng = -3333.1127 KinEng = 655.7097 Temp = 303.8356 -PotEng = -3988.8224 E_bond = 0.3932 E_angle = 1.5410 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.7757 -E_coul = 26951.2308 E_long = -31666.7631 Press = -133.8123 -Volume = 10746.9844 ----------------- Step 320000 ----- CPU = 3487.3153 (sec) ---------------- -TotEng = -3299.4780 KinEng = 659.9422 Temp = 305.7968 -PotEng = -3959.4201 E_bond = 0.4442 E_angle = 2.2478 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.7156 -E_coul = 26963.2501 E_long = -31666.0779 Press = 70.1378 -Volume = 10869.9332 ----------------- Step 325000 ----- CPU = 3542.5491 (sec) ---------------- -TotEng = -3225.1913 KinEng = 666.4041 Temp = 308.7911 -PotEng = -3891.5954 E_bond = 4.1155 E_angle = 1.6453 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.9672 -E_coul = 27013.2292 E_long = -31662.5526 Press = 525.6162 -Volume = 11319.9930 ----------------- Step 330000 ----- CPU = 3597.5267 (sec) ---------------- -TotEng = -3296.2514 KinEng = 648.1589 Temp = 300.3368 -PotEng = -3944.4103 E_bond = 0.4323 E_angle = 1.4917 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.8845 -E_coul = 26941.6726 E_long = -31666.8913 Press = 569.2253 -Volume = 11181.6489 ----------------- Step 335000 ----- CPU = 3653.4224 (sec) ---------------- -TotEng = -3357.5736 KinEng = 611.6395 Temp = 283.4149 -PotEng = -3969.2131 E_bond = 0.8284 E_angle = 1.5776 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.5031 -E_coul = 26972.1062 E_long = -31668.2283 Press = -705.2135 -Volume = 11017.6021 ----------------- Step 340000 ----- CPU = 3708.7949 (sec) ---------------- -TotEng = -3318.8720 KinEng = 654.4528 Temp = 303.2532 -PotEng = -3973.3248 E_bond = 0.9978 E_angle = 3.0616 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 810.2453 -E_coul = 26877.8261 E_long = -31665.4556 Press = 1151.6538 -Volume = 10965.4603 ----------------- Step 345000 ----- CPU = 3763.5193 (sec) ---------------- -TotEng = -3306.5341 KinEng = 656.9941 Temp = 304.4308 -PotEng = -3963.5282 E_bond = 0.7370 E_angle = 0.5374 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.5988 -E_coul = 26974.6555 E_long = -31668.0570 Press = 62.7932 -Volume = 10941.2987 ----------------- Step 350000 ----- CPU = 3819.8272 (sec) ---------------- -TotEng = -3242.0745 KinEng = 670.6735 Temp = 310.7694 -PotEng = -3912.7481 E_bond = 0.6554 E_angle = 1.1886 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.6668 -E_coul = 27048.8309 E_long = -31666.0898 Press = -85.6917 -Volume = 10929.3189 ----------------- Step 355000 ----- CPU = 3876.5168 (sec) ---------------- -TotEng = -3269.9191 KinEng = 646.2347 Temp = 299.4452 -PotEng = -3916.1538 E_bond = 1.0458 E_angle = 1.1933 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.7785 -E_coul = 27002.0020 E_long = -31668.1733 Press = 174.0338 -Volume = 11134.6169 ----------------- Step 360000 ----- CPU = 3931.4122 (sec) ---------------- -TotEng = -3304.2228 KinEng = 614.7542 Temp = 284.8582 -PotEng = -3918.9770 E_bond = 1.8163 E_angle = 0.8143 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.0317 -E_coul = 26976.4230 E_long = -31669.0623 Press = 568.9011 -Volume = 11084.6235 ----------------- Step 365000 ----- CPU = 3987.3445 (sec) ---------------- -TotEng = -3268.8058 KinEng = 672.1944 Temp = 311.4741 -PotEng = -3941.0002 E_bond = 0.8903 E_angle = 2.1161 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.6064 -E_coul = 27011.6685 E_long = -31662.2815 Press = -1043.3859 -Volume = 11190.2785 ----------------- Step 370000 ----- CPU = 4043.3116 (sec) ---------------- -TotEng = -3335.2048 KinEng = 622.6982 Temp = 288.5392 -PotEng = -3957.9030 E_bond = 1.4499 E_angle = 1.6241 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.4923 -E_coul = 26940.7263 E_long = -31667.1956 Press = 639.4420 -Volume = 11018.1173 ----------------- Step 375000 ----- CPU = 4099.7598 (sec) ---------------- -TotEng = -3299.7190 KinEng = 652.7558 Temp = 302.4669 -PotEng = -3952.4748 E_bond = 1.7722 E_angle = 2.2402 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.7898 -E_coul = 26973.7718 E_long = -31667.0488 Press = 190.6581 -Volume = 10831.9803 ----------------- Step 380000 ----- CPU = 4155.1001 (sec) ---------------- -TotEng = -3311.0831 KinEng = 651.0803 Temp = 301.6905 -PotEng = -3962.1634 E_bond = 2.2209 E_angle = 1.1954 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 686.9475 -E_coul = 27010.4451 E_long = -31662.9723 Press = -1419.6007 -Volume = 11087.9134 ----------------- Step 385000 ----- CPU = 4211.7055 (sec) ---------------- -TotEng = -3410.2187 KinEng = 579.1981 Temp = 268.3825 -PotEng = -3989.4168 E_bond = 3.9347 E_angle = 0.8895 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.3433 -E_coul = 26956.4533 E_long = -31668.0376 Press = -612.0198 -Volume = 10639.0176 ----------------- Step 390000 ----- CPU = 4267.1551 (sec) ---------------- -TotEng = -3312.5874 KinEng = 632.7135 Temp = 293.1799 -PotEng = -3945.3009 E_bond = 2.5283 E_angle = 0.6773 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.8020 -E_coul = 26988.5273 E_long = -31664.8359 Press = -381.5326 -Volume = 11166.7804 ----------------- Step 395000 ----- CPU = 4323.2559 (sec) ---------------- -TotEng = -3334.8344 KinEng = 641.1754 Temp = 297.1009 -PotEng = -3976.0098 E_bond = 1.0671 E_angle = 0.9197 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.6646 -E_coul = 26935.2054 E_long = -31666.8665 Press = 94.4417 -Volume = 10924.6540 -adapt lambda = 0.8 q1 = -0.192 q2 = 0.048 ----------------- Step 400000 ----- CPU = 4379.1964 (sec) ---------------- -TotEng = -3238.6581 KinEng = 673.5246 Temp = 312.0905 -PotEng = -3912.1827 E_bond = 2.7899 E_angle = 1.2900 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.1250 -E_coul = 27057.5651 E_long = -31666.9527 Press = -656.5921 -Volume = 11158.9136 ----------------- Step 405000 ----- CPU = 4430.6679 (sec) ---------------- -TotEng = -3247.4051 KinEng = 685.7988 Temp = 317.7780 -PotEng = -3933.2038 E_bond = 1.1098 E_angle = 0.4031 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.4109 -E_coul = 27019.0821 E_long = -31666.2097 Press = -184.9011 -Volume = 11026.6260 ----------------- Step 410000 ----- CPU = 4482.3587 (sec) ---------------- -TotEng = -3306.5912 KinEng = 644.3895 Temp = 298.5902 -PotEng = -3950.9807 E_bond = 3.9852 E_angle = 1.4771 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 819.7305 -E_coul = 26889.5240 E_long = -31665.6975 Press = 1849.3274 -Volume = 10788.7809 ----------------- Step 415000 ----- CPU = 4526.5529 (sec) ---------------- -TotEng = -3279.3923 KinEng = 635.2518 Temp = 294.3561 -PotEng = -3914.6442 E_bond = 2.4275 E_angle = 1.9968 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.2668 -E_coul = 27007.6229 E_long = -31664.9582 Press = -220.6380 -Volume = 11353.6689 ----------------- Step 420000 ----- CPU = 4573.2928 (sec) ---------------- -TotEng = -3308.0565 KinEng = 644.2791 Temp = 298.5391 -PotEng = -3952.3357 E_bond = 0.6445 E_angle = 3.9890 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.0556 -E_coul = 26950.6747 E_long = -31665.6994 Press = 714.7563 -Volume = 10720.5758 ----------------- Step 425000 ----- CPU = 4622.9874 (sec) ---------------- -TotEng = -3270.5926 KinEng = 641.4313 Temp = 297.2195 -PotEng = -3912.0239 E_bond = 3.4049 E_angle = 3.2546 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.9168 -E_coul = 27050.8541 E_long = -31667.4544 Press = -398.2223 -Volume = 10920.7900 ----------------- Step 430000 ----- CPU = 4672.4480 (sec) ---------------- -TotEng = -3302.1334 KinEng = 667.1868 Temp = 309.1538 -PotEng = -3969.3202 E_bond = 0.2741 E_angle = 1.4299 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.9322 -E_coul = 26967.9326 E_long = -31667.8889 Press = -304.8656 -Volume = 11036.9056 ----------------- Step 435000 ----- CPU = 4721.8312 (sec) ---------------- -TotEng = -3326.1002 KinEng = 643.8293 Temp = 298.3306 -PotEng = -3969.9295 E_bond = 2.7265 E_angle = 3.7387 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.9342 -E_coul = 26943.8925 E_long = -31667.2213 Press = 294.4594 -Volume = 10815.8054 ----------------- Step 440000 ----- CPU = 4773.7359 (sec) ---------------- -TotEng = -3329.6996 KinEng = 640.5833 Temp = 296.8265 -PotEng = -3970.2829 E_bond = 1.1200 E_angle = 1.2129 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 803.5801 -E_coul = 26890.9997 E_long = -31667.1956 Press = 973.4490 -Volume = 11015.4334 ----------------- Step 445000 ----- CPU = 4828.7091 (sec) ---------------- -TotEng = -3331.6895 KinEng = 658.2833 Temp = 305.0282 -PotEng = -3989.9728 E_bond = 2.2518 E_angle = 2.3666 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.8192 -E_coul = 26909.3049 E_long = -31665.7153 Press = 141.8378 -Volume = 10935.5506 ----------------- Step 450000 ----- CPU = 4884.2839 (sec) ---------------- -TotEng = -3331.6743 KinEng = 630.4501 Temp = 292.1312 -PotEng = -3962.1244 E_bond = 1.7273 E_angle = 2.3680 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.0327 -E_coul = 26944.8346 E_long = -31664.0870 Press = 125.6148 -Volume = 10897.5988 ----------------- Step 455000 ----- CPU = 4939.0742 (sec) ---------------- -TotEng = -3329.5597 KinEng = 649.7349 Temp = 301.0671 -PotEng = -3979.2946 E_bond = 2.0772 E_angle = 1.7278 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.0854 -E_coul = 26947.9103 E_long = -31665.0954 Press = -414.3524 -Volume = 10995.8600 ----------------- Step 460000 ----- CPU = 4994.7004 (sec) ---------------- -TotEng = -3379.6204 KinEng = 619.1567 Temp = 286.8981 -PotEng = -3998.7771 E_bond = 1.4201 E_angle = 2.1667 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.6072 -E_coul = 26914.0580 E_long = -31665.0291 Press = -252.4319 -Volume = 10872.4329 ----------------- Step 465000 ----- CPU = 5050.1780 (sec) ---------------- -TotEng = -3301.1408 KinEng = 643.6139 Temp = 298.2308 -PotEng = -3944.7547 E_bond = 1.2768 E_angle = 2.6212 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.9152 -E_coul = 26988.7890 E_long = -31666.3570 Press = -162.1364 -Volume = 11003.9643 ----------------- Step 470000 ----- CPU = 5104.9216 (sec) ---------------- -TotEng = -3294.9279 KinEng = 643.7383 Temp = 298.2885 -PotEng = -3938.6662 E_bond = 2.2761 E_angle = 2.8392 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.7908 -E_coul = 26989.8398 E_long = -31664.4121 Press = -428.5520 -Volume = 10980.2391 ----------------- Step 475000 ----- CPU = 5159.6753 (sec) ---------------- -TotEng = -3308.4577 KinEng = 685.8159 Temp = 317.7859 -PotEng = -3994.2736 E_bond = 1.9560 E_angle = 0.9429 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.7780 -E_coul = 26894.7893 E_long = -31664.7398 Press = 146.4570 -Volume = 10962.3981 ----------------- Step 480000 ----- CPU = 5215.0816 (sec) ---------------- -TotEng = -3274.6729 KinEng = 616.4525 Temp = 285.6451 -PotEng = -3891.1254 E_bond = 1.7482 E_angle = 1.7069 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 681.0573 -E_coul = 27089.7416 E_long = -31665.3793 Press = -691.9540 -Volume = 11091.3491 ----------------- Step 485000 ----- CPU = 5270.6411 (sec) ---------------- -TotEng = -3370.3470 KinEng = 644.9884 Temp = 298.8678 -PotEng = -4015.3354 E_bond = 0.7480 E_angle = 2.7842 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.1976 -E_coul = 26913.5489 E_long = -31668.6141 Press = -710.0505 -Volume = 10931.0493 ----------------- Step 490000 ----- CPU = 5325.4811 (sec) ---------------- -TotEng = -3326.1893 KinEng = 641.8742 Temp = 297.4247 -PotEng = -3968.0635 E_bond = 1.7690 E_angle = 1.0967 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.9522 -E_coul = 26912.1594 E_long = -31668.0406 Press = 467.1757 -Volume = 11059.3317 ----------------- Step 495000 ----- CPU = 5380.6625 (sec) ---------------- -TotEng = -3323.9051 KinEng = 633.1894 Temp = 293.4004 -PotEng = -3957.0945 E_bond = 1.4692 E_angle = 2.3043 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.7558 -E_coul = 26932.4150 E_long = -31665.0388 Press = 156.0522 -Volume = 11051.0015 -adapt lambda = 0.75 q1 = -0.18 q2 = 0.045 ----------------- Step 500000 ----- CPU = 5428.3553 (sec) ---------------- -TotEng = -3346.9410 KinEng = 647.2998 Temp = 299.9388 -PotEng = -3994.2407 E_bond = 1.5422 E_angle = 2.9660 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.5565 -E_coul = 26913.7500 E_long = -31664.0554 Press = -19.8046 -Volume = 10846.9729 ----------------- Step 505000 ----- CPU = 5474.9418 (sec) ---------------- -TotEng = -3350.3705 KinEng = 627.5256 Temp = 290.7760 -PotEng = -3977.8961 E_bond = 1.1860 E_angle = 1.9971 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.8740 -E_coul = 26910.8946 E_long = -31668.8479 Press = 92.2291 -Volume = 10972.7478 ----------------- Step 510000 ----- CPU = 5527.1213 (sec) ---------------- -TotEng = -3236.5258 KinEng = 673.4383 Temp = 312.0505 -PotEng = -3909.9641 E_bond = 1.8004 E_angle = 1.3550 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 808.3573 -E_coul = 26941.3496 E_long = -31662.8264 Press = 1417.9705 -Volume = 11078.1587 ----------------- Step 515000 ----- CPU = 5578.8146 (sec) ---------------- -TotEng = -3270.5906 KinEng = 669.8172 Temp = 310.3727 -PotEng = -3940.4079 E_bond = 0.6008 E_angle = 2.1946 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.1315 -E_coul = 26978.0815 E_long = -31665.4163 Press = 615.1712 -Volume = 10920.4703 ----------------- Step 520000 ----- CPU = 5629.5183 (sec) ---------------- -TotEng = -3292.9978 KinEng = 657.0905 Temp = 304.4755 -PotEng = -3950.0883 E_bond = 1.6944 E_angle = 2.6631 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.2648 -E_coul = 26985.1720 E_long = -31665.8825 Press = -143.4431 -Volume = 10962.3170 ----------------- Step 525000 ----- CPU = 5684.4312 (sec) ---------------- -TotEng = -3293.7102 KinEng = 649.9827 Temp = 301.1819 -PotEng = -3943.6929 E_bond = 1.2451 E_angle = 2.1819 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.7637 -E_coul = 26947.5775 E_long = -31665.4610 Press = 462.2283 -Volume = 11039.5792 ----------------- Step 530000 ----- CPU = 5739.4699 (sec) ---------------- -TotEng = -3311.8490 KinEng = 653.4276 Temp = 302.7782 -PotEng = -3965.2766 E_bond = 2.7811 E_angle = 2.3489 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.4936 -E_coul = 26945.1977 E_long = -31664.0979 Press = 31.6098 -Volume = 11083.4627 ----------------- Step 535000 ----- CPU = 5794.8809 (sec) ---------------- -TotEng = -3353.7725 KinEng = 657.1180 Temp = 304.4882 -PotEng = -4010.8905 E_bond = 1.5063 E_angle = 1.5013 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.1199 -E_coul = 26876.5176 E_long = -31665.5355 Press = -66.0955 -Volume = 11031.8394 ----------------- Step 540000 ----- CPU = 5849.8934 (sec) ---------------- -TotEng = -3364.4542 KinEng = 637.1863 Temp = 295.2525 -PotEng = -4001.6405 E_bond = 0.2327 E_angle = 4.1396 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 861.6320 -E_coul = 26796.8713 E_long = -31664.5161 Press = 1830.9664 -Volume = 10984.2866 ----------------- Step 545000 ----- CPU = 5904.4645 (sec) ---------------- -TotEng = -3312.0382 KinEng = 641.6934 Temp = 297.3409 -PotEng = -3953.7316 E_bond = 2.4834 E_angle = 1.2780 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.6233 -E_coul = 26960.7498 E_long = -31666.8660 Press = -216.7845 -Volume = 11218.4189 ----------------- Step 550000 ----- CPU = 5958.9673 (sec) ---------------- -TotEng = -3264.2544 KinEng = 650.0904 Temp = 301.2318 -PotEng = -3914.3448 E_bond = 1.9951 E_angle = 1.2793 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.7727 -E_coul = 27033.7588 E_long = -31665.1507 Press = -410.2072 -Volume = 11074.4802 ----------------- Step 555000 ----- CPU = 6014.4647 (sec) ---------------- -TotEng = -3268.1571 KinEng = 685.9355 Temp = 317.8414 -PotEng = -3954.0926 E_bond = 0.2439 E_angle = 0.8163 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.4395 -E_coul = 26995.4432 E_long = -31666.0355 Press = -672.2028 -Volume = 11136.3760 ----------------- Step 560000 ----- CPU = 6070.9174 (sec) ---------------- -TotEng = -3307.6925 KinEng = 626.2125 Temp = 290.1676 -PotEng = -3933.9050 E_bond = 2.0007 E_angle = 1.2689 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 670.6773 -E_coul = 27057.9140 E_long = -31665.7660 Press = -1271.6820 -Volume = 11123.8333 ----------------- Step 565000 ----- CPU = 6126.6265 (sec) ---------------- -TotEng = -3284.0848 KinEng = 667.6833 Temp = 309.3838 -PotEng = -3951.7681 E_bond = 0.6407 E_angle = 1.3517 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.4421 -E_coul = 27012.1508 E_long = -31665.3534 Press = -335.6264 -Volume = 10815.3495 ----------------- Step 570000 ----- CPU = 6182.3058 (sec) ---------------- -TotEng = -3310.2989 KinEng = 636.3926 Temp = 294.8847 -PotEng = -3946.6915 E_bond = 1.1423 E_angle = 0.6467 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.1889 -E_coul = 26981.3688 E_long = -31665.0381 Press = -154.9040 -Volume = 11092.7774 ----------------- Step 575000 ----- CPU = 6237.2444 (sec) ---------------- -TotEng = -3313.5387 KinEng = 644.4556 Temp = 298.6208 -PotEng = -3957.9943 E_bond = 1.9977 E_angle = 1.7988 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 798.8112 -E_coul = 26906.7225 E_long = -31667.3244 Press = 1256.1790 -Volume = 10880.9202 ----------------- Step 580000 ----- CPU = 6292.8186 (sec) ---------------- -TotEng = -3327.1254 KinEng = 644.6287 Temp = 298.7010 -PotEng = -3971.7540 E_bond = 3.0313 E_angle = 1.3458 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.7631 -E_coul = 26938.6236 E_long = -31664.5179 Press = -167.8054 -Volume = 11149.8298 ----------------- Step 585000 ----- CPU = 6345.0707 (sec) ---------------- -TotEng = -3252.9825 KinEng = 680.5921 Temp = 315.3654 -PotEng = -3933.5745 E_bond = 2.7948 E_angle = 1.7633 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.6628 -E_coul = 26934.6841 E_long = -31665.4795 Press = 1174.8384 -Volume = 10903.1426 ----------------- Step 590000 ----- CPU = 6399.9590 (sec) ---------------- -TotEng = -3301.2007 KinEng = 642.0381 Temp = 297.5007 -PotEng = -3943.2388 E_bond = 3.1860 E_angle = 1.5967 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.2811 -E_coul = 26944.4435 E_long = -31664.7461 Press = 710.6074 -Volume = 10947.3068 ----------------- Step 595000 ----- CPU = 6456.4459 (sec) ---------------- -TotEng = -3287.4358 KinEng = 649.7662 Temp = 301.0816 -PotEng = -3937.2020 E_bond = 3.0508 E_angle = 1.3188 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.0436 -E_coul = 26977.4067 E_long = -31666.0219 Press = -17.1168 -Volume = 10907.5550 -adapt lambda = 0.7 q1 = -0.168 q2 = 0.042 ----------------- Step 600000 ----- CPU = 6512.2461 (sec) ---------------- -TotEng = -3281.1810 KinEng = 663.9890 Temp = 307.6720 -PotEng = -3945.1700 E_bond = 0.2975 E_angle = 2.6069 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.1129 -E_coul = 26919.6032 E_long = -31666.7905 Press = 1250.3016 -Volume = 11083.0232 ----------------- Step 605000 ----- CPU = 6562.1219 (sec) ---------------- -TotEng = -3301.7978 KinEng = 665.3831 Temp = 308.3180 -PotEng = -3967.1809 E_bond = 0.9384 E_angle = 0.4353 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.3219 -E_coul = 26995.8737 E_long = -31663.7502 Press = -1090.6992 -Volume = 11073.8516 ----------------- Step 610000 ----- CPU = 6612.9143 (sec) ---------------- -TotEng = -3322.1586 KinEng = 646.1141 Temp = 299.3894 -PotEng = -3968.2728 E_bond = 0.5806 E_angle = 1.1261 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.9841 -E_coul = 26933.4332 E_long = -31667.3967 Press = 94.7401 -Volume = 11065.0994 ----------------- Step 615000 ----- CPU = 6664.4489 (sec) ---------------- -TotEng = -3217.8774 KinEng = 679.5400 Temp = 314.8779 -PotEng = -3897.4174 E_bond = 2.3625 E_angle = 1.3725 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.3605 -E_coul = 27042.0275 E_long = -31665.5404 Press = 78.7259 -Volume = 10933.4873 ----------------- Step 620000 ----- CPU = 6715.7580 (sec) ---------------- -TotEng = -3268.9010 KinEng = 647.2512 Temp = 299.9162 -PotEng = -3916.1521 E_bond = 1.0027 E_angle = 1.1254 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.0170 -E_coul = 27048.8673 E_long = -31669.1646 Press = -676.2053 -Volume = 10971.0680 ----------------- Step 625000 ----- CPU = 6772.0632 (sec) ---------------- -TotEng = -3270.6632 KinEng = 664.3930 Temp = 307.8592 -PotEng = -3935.0562 E_bond = 0.5235 E_angle = 2.2611 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.8157 -E_coul = 27005.0592 E_long = -31661.7158 Press = -416.1257 -Volume = 11080.0869 ----------------- Step 630000 ----- CPU = 6829.1157 (sec) ---------------- -TotEng = -3304.5075 KinEng = 677.3130 Temp = 313.8460 -PotEng = -3981.8205 E_bond = 1.4544 E_angle = 2.2067 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.8841 -E_coul = 26947.2499 E_long = -31664.6156 Press = -509.5949 -Volume = 10981.7115 ----------------- Step 635000 ----- CPU = 6885.2602 (sec) ---------------- -TotEng = -3276.5528 KinEng = 680.5910 Temp = 315.3649 -PotEng = -3957.1439 E_bond = 1.4066 E_angle = 1.5639 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.6719 -E_coul = 26938.9140 E_long = -31666.7003 Press = 932.6063 -Volume = 10773.2345 ----------------- Step 640000 ----- CPU = 6939.0367 (sec) ---------------- -TotEng = -3309.2080 KinEng = 634.3162 Temp = 293.9226 -PotEng = -3943.5243 E_bond = 0.4766 E_angle = 1.6164 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.0390 -E_coul = 26944.8734 E_long = -31664.5297 Press = 903.1847 -Volume = 10995.9710 ----------------- Step 645000 ----- CPU = 6994.7440 (sec) ---------------- -TotEng = -3339.7806 KinEng = 671.1090 Temp = 310.9712 -PotEng = -4010.8896 E_bond = 1.0935 E_angle = 1.8462 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.1138 -E_coul = 26880.9528 E_long = -31665.8960 Press = 285.3407 -Volume = 10962.1361 ----------------- Step 650000 ----- CPU = 7050.6552 (sec) ---------------- -TotEng = -3247.4698 KinEng = 688.5096 Temp = 319.0341 -PotEng = -3935.9794 E_bond = 0.1995 E_angle = 2.5301 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.0837 -E_coul = 27000.2021 E_long = -31665.9948 Press = 315.1042 -Volume = 10671.3384 ----------------- Step 655000 ----- CPU = 7106.7767 (sec) ---------------- -TotEng = -3250.1446 KinEng = 653.6386 Temp = 302.8760 -PotEng = -3903.7831 E_bond = 1.4785 E_angle = 0.8982 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.4442 -E_coul = 27008.5693 E_long = -31666.1734 Press = 468.9945 -Volume = 11169.1291 ----------------- Step 660000 ----- CPU = 7161.4451 (sec) ---------------- -TotEng = -3286.6978 KinEng = 639.4716 Temp = 296.3114 -PotEng = -3926.1694 E_bond = 1.6066 E_angle = 1.4800 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.1281 -E_coul = 26956.5271 E_long = -31666.9112 Press = 1310.9153 -Volume = 10932.3154 ----------------- Step 665000 ----- CPU = 7216.8842 (sec) ---------------- -TotEng = -3340.4525 KinEng = 635.2997 Temp = 294.3783 -PotEng = -3975.7522 E_bond = 0.9907 E_angle = 1.5672 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.7099 -E_coul = 26907.9773 E_long = -31663.9972 Press = 494.9100 -Volume = 11008.5980 ----------------- Step 670000 ----- CPU = 7270.7894 (sec) ---------------- -TotEng = -3292.4009 KinEng = 624.5926 Temp = 289.4169 -PotEng = -3916.9935 E_bond = 0.7176 E_angle = 1.9514 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.2142 -E_coul = 27010.9312 E_long = -31662.8079 Press = 142.4258 -Volume = 10975.9777 ----------------- Step 675000 ----- CPU = 7324.5935 (sec) ---------------- -TotEng = -3277.0129 KinEng = 634.4331 Temp = 293.9767 -PotEng = -3911.4460 E_bond = 1.6076 E_angle = 1.3051 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.7015 -E_coul = 27003.2567 E_long = -31661.3168 Press = 40.9110 -Volume = 11035.9337 ----------------- Step 680000 ----- CPU = 7379.3040 (sec) ---------------- -TotEng = -3378.1959 KinEng = 626.3944 Temp = 290.2518 -PotEng = -4004.5903 E_bond = 0.3180 E_angle = 0.9333 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.8159 -E_coul = 26935.7783 E_long = -31667.4359 Press = -717.8344 -Volume = 10781.7947 ----------------- Step 685000 ----- CPU = 7434.4874 (sec) ---------------- -TotEng = -3277.7814 KinEng = 664.0430 Temp = 307.6971 -PotEng = -3941.8244 E_bond = 0.3277 E_angle = 0.5570 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.3954 -E_coul = 26960.9907 E_long = -31661.0952 Press = 492.7126 -Volume = 10885.1230 ----------------- Step 690000 ----- CPU = 7488.0867 (sec) ---------------- -TotEng = -3267.9027 KinEng = 639.8343 Temp = 296.4795 -PotEng = -3907.7369 E_bond = 1.3995 E_angle = 1.5297 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.9625 -E_coul = 27009.2540 E_long = -31665.8827 Press = 504.4155 -Volume = 10961.1202 ----------------- Step 695000 ----- CPU = 7543.3450 (sec) ---------------- -TotEng = -3233.5878 KinEng = 663.3017 Temp = 307.3536 -PotEng = -3896.8895 E_bond = 2.0066 E_angle = 1.3472 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.7038 -E_coul = 27018.8786 E_long = -31667.8256 Press = 203.0081 -Volume = 11366.4084 -adapt lambda = 0.65 q1 = -0.156 q2 = 0.039 ----------------- Step 700000 ----- CPU = 7599.5226 (sec) ---------------- -TotEng = -3341.3615 KinEng = 657.4687 Temp = 304.6507 -PotEng = -3998.8302 E_bond = 1.2327 E_angle = 2.5924 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.4811 -E_coul = 26926.3194 E_long = -31667.4557 Press = -722.9886 -Volume = 11205.2253 ----------------- Step 705000 ----- CPU = 7650.6264 (sec) ---------------- -TotEng = -3286.3322 KinEng = 655.3005 Temp = 303.6460 -PotEng = -3941.6327 E_bond = 3.0706 E_angle = 3.9854 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.1254 -E_coul = 26968.3189 E_long = -31666.1330 Press = 67.3075 -Volume = 10950.6639 ----------------- Step 710000 ----- CPU = 7703.1145 (sec) ---------------- -TotEng = -3275.0381 KinEng = 680.7992 Temp = 315.4614 -PotEng = -3955.8373 E_bond = 1.5341 E_angle = 2.5603 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.6282 -E_coul = 26942.3419 E_long = -31665.9019 Press = 270.6248 -Volume = 10918.5036 ----------------- Step 715000 ----- CPU = 7755.8071 (sec) ---------------- -TotEng = -3352.1289 KinEng = 625.1856 Temp = 289.6917 -PotEng = -3977.3145 E_bond = 2.2417 E_angle = 1.5897 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.8584 -E_coul = 26935.6216 E_long = -31663.6259 Press = -12.8214 -Volume = 11038.4748 ----------------- Step 720000 ----- CPU = 7805.6824 (sec) ---------------- -TotEng = -3295.9304 KinEng = 634.8142 Temp = 294.1533 -PotEng = -3930.7445 E_bond = 2.4933 E_angle = 1.2020 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.2563 -E_coul = 27016.8503 E_long = -31668.5463 Press = -776.1316 -Volume = 11078.5788 ----------------- Step 725000 ----- CPU = 7860.6504 (sec) ---------------- -TotEng = -3316.4107 KinEng = 657.9574 Temp = 304.8772 -PotEng = -3974.3681 E_bond = 1.5108 E_angle = 1.7364 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.7176 -E_coul = 26917.5659 E_long = -31663.8988 Press = 651.5028 -Volume = 10746.3663 ----------------- Step 730000 ----- CPU = 7916.0024 (sec) ---------------- -TotEng = -3281.3780 KinEng = 641.5781 Temp = 297.2875 -PotEng = -3922.9562 E_bond = 2.6545 E_angle = 0.6376 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.1149 -E_coul = 27017.5235 E_long = -31664.8867 Press = -942.9722 -Volume = 11381.5305 ----------------- Step 735000 ----- CPU = 7972.1724 (sec) ---------------- -TotEng = -3340.8771 KinEng = 632.8913 Temp = 293.2623 -PotEng = -3973.7684 E_bond = 0.8429 E_angle = 3.2223 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.8364 -E_coul = 26937.5723 E_long = -31661.2423 Press = -166.9148 -Volume = 11014.4418 ----------------- Step 740000 ----- CPU = 8026.6290 (sec) ---------------- -TotEng = -3357.1725 KinEng = 602.2543 Temp = 279.0661 -PotEng = -3959.4268 E_bond = 1.7437 E_angle = 1.8999 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.9336 -E_coul = 27007.8845 E_long = -31662.8884 Press = -942.7668 -Volume = 11028.1554 ----------------- Step 745000 ----- CPU = 8082.1550 (sec) ---------------- -TotEng = -3321.2580 KinEng = 630.6830 Temp = 292.2391 -PotEng = -3951.9410 E_bond = 0.5055 E_angle = 1.7107 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.4973 -E_coul = 26968.5063 E_long = -31667.1608 Press = 1.3819 -Volume = 10961.6902 ----------------- Step 750000 ----- CPU = 8136.8757 (sec) ---------------- -TotEng = -3308.7212 KinEng = 624.6213 Temp = 289.4302 -PotEng = -3933.3424 E_bond = 1.2691 E_angle = 1.4768 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.7622 -E_coul = 26980.7850 E_long = -31664.6355 Press = 225.2618 -Volume = 11014.2898 ----------------- Step 755000 ----- CPU = 8191.4027 (sec) ---------------- -TotEng = -3297.6001 KinEng = 661.6274 Temp = 306.5777 -PotEng = -3959.2275 E_bond = 0.6912 E_angle = 1.6591 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 675.4524 -E_coul = 27029.0871 E_long = -31666.1172 Press = -1316.9287 -Volume = 10880.5904 ----------------- Step 760000 ----- CPU = 8247.0923 (sec) ---------------- -TotEng = -3273.9792 KinEng = 658.3236 Temp = 305.0469 -PotEng = -3932.3028 E_bond = 1.8784 E_angle = 2.8019 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.4884 -E_coul = 27018.5257 E_long = -31667.9971 Press = -764.0814 -Volume = 11195.2645 ----------------- Step 765000 ----- CPU = 8302.7638 (sec) ---------------- -TotEng = -3343.6495 KinEng = 630.7877 Temp = 292.2876 -PotEng = -3974.4372 E_bond = 0.4783 E_angle = 1.7319 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.5462 -E_coul = 26917.2512 E_long = -31665.4448 Press = 661.1479 -Volume = 10694.7646 ----------------- Step 770000 ----- CPU = 8357.6932 (sec) ---------------- -TotEng = -3373.6751 KinEng = 624.7310 Temp = 289.4811 -PotEng = -3998.4061 E_bond = 1.1408 E_angle = 1.4762 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.2932 -E_coul = 26949.8129 E_long = -31664.1292 Press = -1478.4242 -Volume = 11136.1946 ----------------- Step 775000 ----- CPU = 8412.5064 (sec) ---------------- -TotEng = -3322.4203 KinEng = 674.0253 Temp = 312.3226 -PotEng = -3996.4457 E_bond = 1.5074 E_angle = 1.7884 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.1616 -E_coul = 26925.9080 E_long = -31667.8110 Press = -324.3180 -Volume = 10932.4591 ----------------- Step 780000 ----- CPU = 8468.5087 (sec) ---------------- -TotEng = -3327.5812 KinEng = 613.4575 Temp = 284.2573 -PotEng = -3941.0387 E_bond = 2.7417 E_angle = 1.2144 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.8372 -E_coul = 26987.0820 E_long = -31666.9140 Press = -122.1460 -Volume = 11104.3855 ----------------- Step 785000 ----- CPU = 8524.2354 (sec) ---------------- -TotEng = -3272.2359 KinEng = 639.2679 Temp = 296.2170 -PotEng = -3911.5039 E_bond = 1.1189 E_angle = 2.2312 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.8759 -E_coul = 27045.8826 E_long = -31666.6124 Press = 26.6112 -Volume = 10801.1004 ----------------- Step 790000 ----- CPU = 8578.5330 (sec) ---------------- -TotEng = -3340.7739 KinEng = 632.2020 Temp = 292.9429 -PotEng = -3972.9759 E_bond = 1.6833 E_angle = 2.3685 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.9162 -E_coul = 26969.3372 E_long = -31665.2811 Press = -502.1868 -Volume = 10906.1391 ----------------- Step 795000 ----- CPU = 8633.9278 (sec) ---------------- -TotEng = -3292.4294 KinEng = 636.3864 Temp = 294.8818 -PotEng = -3928.8159 E_bond = 1.0089 E_angle = 2.3857 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.6651 -E_coul = 27010.3918 E_long = -31667.2673 Press = -27.6600 -Volume = 10881.1156 -adapt lambda = 0.6 q1 = -0.144 q2 = 0.036 ----------------- Step 800000 ----- CPU = 8687.7257 (sec) ---------------- -TotEng = -3317.6578 KinEng = 660.3748 Temp = 305.9973 -PotEng = -3978.0326 E_bond = 0.8814 E_angle = 1.2672 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.1933 -E_coul = 26926.1701 E_long = -31662.5446 Press = -34.5131 -Volume = 11205.6682 ----------------- Step 805000 ----- CPU = 8733.2973 (sec) ---------------- -TotEng = -3332.9215 KinEng = 679.3490 Temp = 314.7894 -PotEng = -4012.2705 E_bond = 2.1048 E_angle = 1.8758 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.0423 -E_coul = 26852.6233 E_long = -31665.9167 Press = 571.1158 -Volume = 11003.4667 ----------------- Step 810000 ----- CPU = 8778.8590 (sec) ---------------- -TotEng = -3266.2801 KinEng = 638.1016 Temp = 295.6766 -PotEng = -3904.3817 E_bond = 2.0581 E_angle = 1.5721 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.0435 -E_coul = 27033.0674 E_long = -31665.1229 Press = 111.3253 -Volume = 10980.8448 ----------------- Step 815000 ----- CPU = 8824.6049 (sec) ---------------- -TotEng = -3253.0459 KinEng = 641.3505 Temp = 297.1821 -PotEng = -3894.3964 E_bond = 1.3611 E_angle = 1.1607 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.7104 -E_coul = 27049.9738 E_long = -31667.6024 Press = -204.7702 -Volume = 11051.9439 ----------------- Step 820000 ----- CPU = 8871.9803 (sec) ---------------- -TotEng = -3289.5621 KinEng = 644.2179 Temp = 298.5107 -PotEng = -3933.7800 E_bond = 1.1378 E_angle = 1.5599 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.5496 -E_coul = 27034.4111 E_long = -31665.4384 Press = -788.4690 -Volume = 10849.2737 ----------------- Step 825000 ----- CPU = 8926.5271 (sec) ---------------- -TotEng = -3286.0739 KinEng = 649.4819 Temp = 300.9499 -PotEng = -3935.5558 E_bond = 1.7179 E_angle = 0.8364 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.7501 -E_coul = 27006.7819 E_long = -31665.6420 Press = -241.9896 -Volume = 10940.3191 ----------------- Step 830000 ----- CPU = 8982.5758 (sec) ---------------- -TotEng = -3311.7237 KinEng = 647.4047 Temp = 299.9874 -PotEng = -3959.1284 E_bond = 1.6569 E_angle = 1.6319 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.7823 -E_coul = 26943.3392 E_long = -31660.5387 Press = 422.2343 -Volume = 10879.2403 ----------------- Step 835000 ----- CPU = 9039.9287 (sec) ---------------- -TotEng = -3280.9665 KinEng = 640.5733 Temp = 296.8219 -PotEng = -3921.5399 E_bond = 0.1819 E_angle = 1.5042 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.6329 -E_coul = 26974.7181 E_long = -31662.5769 Press = 575.6034 -Volume = 11105.6055 ----------------- Step 840000 ----- CPU = 9093.3960 (sec) ---------------- -TotEng = -3365.6445 KinEng = 634.5896 Temp = 294.0493 -PotEng = -4000.2341 E_bond = 2.0537 E_angle = 1.7711 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.6895 -E_coul = 26889.0376 E_long = -31666.7860 Press = -41.2181 -Volume = 10982.1800 ----------------- Step 845000 ----- CPU = 9149.2659 (sec) ---------------- -TotEng = -3348.6792 KinEng = 629.5405 Temp = 291.7097 -PotEng = -3978.2197 E_bond = 1.7623 E_angle = 0.9769 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.5142 -E_coul = 26942.7725 E_long = -31667.2455 Press = -291.4493 -Volume = 10884.9279 ----------------- Step 850000 ----- CPU = 9205.0979 (sec) ---------------- -TotEng = -3326.2737 KinEng = 631.7493 Temp = 292.7331 -PotEng = -3958.0230 E_bond = 1.4359 E_angle = 0.9611 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.6207 -E_coul = 26971.2415 E_long = -31665.2822 Press = -477.1957 -Volume = 11046.1679 ----------------- Step 855000 ----- CPU = 9261.9189 (sec) ---------------- -TotEng = -3191.1594 KinEng = 682.8334 Temp = 316.4039 -PotEng = -3873.9927 E_bond = 3.5211 E_angle = 2.3278 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 662.3270 -E_coul = 27120.3070 E_long = -31662.4756 Press = -1082.1975 -Volume = 11008.8591 ----------------- Step 860000 ----- CPU = 9310.1455 (sec) ---------------- -TotEng = -3365.4292 KinEng = 612.8183 Temp = 283.9611 -PotEng = -3978.2475 E_bond = 2.1418 E_angle = 2.9215 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.2016 -E_coul = 26960.6095 E_long = -31665.1221 Press = -708.9923 -Volume = 10912.1950 ----------------- Step 865000 ----- CPU = 9360.9632 (sec) ---------------- -TotEng = -3249.8917 KinEng = 671.3411 Temp = 311.0788 -PotEng = -3921.2328 E_bond = 1.2789 E_angle = 1.5003 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.4725 -E_coul = 26972.5818 E_long = -31666.0664 Press = 766.6021 -Volume = 11089.4063 ----------------- Step 870000 ----- CPU = 9411.6496 (sec) ---------------- -TotEng = -3389.0156 KinEng = 649.8172 Temp = 301.1053 -PotEng = -4038.8328 E_bond = 1.2357 E_angle = 3.2640 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.9974 -E_coul = 26905.8526 E_long = -31665.1825 Press = -1366.3415 -Volume = 11028.6466 ----------------- Step 875000 ----- CPU = 9459.4141 (sec) ---------------- -TotEng = -3237.7195 KinEng = 665.3453 Temp = 308.3005 -PotEng = -3903.0649 E_bond = 0.1543 E_angle = 4.0153 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.1502 -E_coul = 27035.7109 E_long = -31664.0956 Press = 165.2728 -Volume = 10882.7358 ----------------- Step 880000 ----- CPU = 9509.4305 (sec) ---------------- -TotEng = -3256.2489 KinEng = 660.8910 Temp = 306.2365 -PotEng = -3917.1400 E_bond = 1.6521 E_angle = 2.2044 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.6439 -E_coul = 26996.0627 E_long = -31662.7030 Press = 690.4516 -Volume = 10796.1124 ----------------- Step 885000 ----- CPU = 9558.8052 (sec) ---------------- -TotEng = -3308.4596 KinEng = 675.9544 Temp = 313.2164 -PotEng = -3984.4140 E_bond = 1.8448 E_angle = 1.9232 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.0000 -E_coul = 26936.3344 E_long = -31665.5164 Press = -362.2359 -Volume = 10985.6408 ----------------- Step 890000 ----- CPU = 9612.0717 (sec) ---------------- -TotEng = -3332.5245 KinEng = 626.1488 Temp = 290.1381 -PotEng = -3958.6733 E_bond = 1.0339 E_angle = 1.3177 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.2218 -E_coul = 26981.6464 E_long = -31664.8931 Press = -637.8010 -Volume = 11080.9981 ----------------- Step 895000 ----- CPU = 9661.7570 (sec) ---------------- -TotEng = -3272.6303 KinEng = 680.5626 Temp = 315.3517 -PotEng = -3953.1928 E_bond = 1.2806 E_angle = 0.7942 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.3625 -E_coul = 26995.7713 E_long = -31665.4014 Press = -371.9193 -Volume = 10841.4869 -adapt lambda = 0.55 q1 = -0.132 q2 = 0.033 ----------------- Step 900000 ----- CPU = 9710.3334 (sec) ---------------- -TotEng = -3287.3522 KinEng = 643.0845 Temp = 297.9855 -PotEng = -3930.4366 E_bond = 1.9985 E_angle = 1.6871 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.2581 -E_coul = 26951.8588 E_long = -31664.2392 Press = 722.8401 -Volume = 11152.5483 ----------------- Step 905000 ----- CPU = 9759.4562 (sec) ---------------- -TotEng = -3370.3196 KinEng = 619.7150 Temp = 287.1568 -PotEng = -3990.0346 E_bond = 1.8339 E_angle = 1.7531 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 798.4567 -E_coul = 26875.4682 E_long = -31667.5464 Press = 684.5065 -Volume = 11015.8804 ----------------- Step 910000 ----- CPU = 9812.3134 (sec) ---------------- -TotEng = -3309.2976 KinEng = 624.2328 Temp = 289.2502 -PotEng = -3933.5304 E_bond = 0.8315 E_angle = 1.6048 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.9992 -E_coul = 26998.8721 E_long = -31665.8381 Press = -399.0738 -Volume = 11057.5269 ----------------- Step 915000 ----- CPU = 9863.7489 (sec) ---------------- -TotEng = -3265.4891 KinEng = 661.2720 Temp = 306.4130 -PotEng = -3926.7611 E_bond = 1.6794 E_angle = 0.9346 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.4745 -E_coul = 26954.8070 E_long = -31666.6567 Press = 793.2156 -Volume = 11099.7355 ----------------- Step 920000 ----- CPU = 9914.7708 (sec) ---------------- -TotEng = -3335.6597 KinEng = 633.0741 Temp = 293.3470 -PotEng = -3968.7338 E_bond = 1.0441 E_angle = 2.2477 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.3745 -E_coul = 26935.3436 E_long = -31663.7437 Press = -69.0869 -Volume = 11051.1473 ----------------- Step 925000 ----- CPU = 9969.9545 (sec) ---------------- -TotEng = -3294.8925 KinEng = 632.0138 Temp = 292.8557 -PotEng = -3926.9062 E_bond = 1.1103 E_angle = 1.0049 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.7593 -E_coul = 27029.5561 E_long = -31665.3368 Press = -849.2438 -Volume = 11236.4984 ----------------- Step 930000 ----- CPU = 10024.9740 (sec) ---------------- -TotEng = -3258.8916 KinEng = 668.6191 Temp = 309.8175 -PotEng = -3927.5107 E_bond = 0.8862 E_angle = 1.4185 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.9323 -E_coul = 27035.7966 E_long = -31665.5442 Press = -552.5516 -Volume = 10903.0693 ----------------- Step 935000 ----- CPU = 10080.7977 (sec) ---------------- -TotEng = -3313.2419 KinEng = 618.3528 Temp = 286.5256 -PotEng = -3931.5947 E_bond = 0.9362 E_angle = 1.1101 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.0898 -E_coul = 27009.7808 E_long = -31662.5116 Press = -740.3286 -Volume = 11326.6494 ----------------- Step 940000 ----- CPU = 10135.0599 (sec) ---------------- -TotEng = -3337.2801 KinEng = 646.2990 Temp = 299.4751 -PotEng = -3983.5792 E_bond = 1.5981 E_angle = 1.6247 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.3551 -E_coul = 26895.4717 E_long = -31665.6288 Press = 943.2260 -Volume = 10822.6413 ----------------- Step 945000 ----- CPU = 10190.0972 (sec) ---------------- -TotEng = -3296.6019 KinEng = 653.7001 Temp = 302.9045 -PotEng = -3950.3019 E_bond = 0.6116 E_angle = 2.0789 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.2932 -E_coul = 26957.4862 E_long = -31664.7719 Press = 610.7976 -Volume = 10854.5830 ----------------- Step 950000 ----- CPU = 10247.0306 (sec) ---------------- -TotEng = -3261.1208 KinEng = 618.0470 Temp = 286.3839 -PotEng = -3879.1678 E_bond = 0.8113 E_angle = 0.6634 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.3904 -E_coul = 27100.1736 E_long = -31664.2066 Press = -1063.3434 -Volume = 11215.2781 ----------------- Step 955000 ----- CPU = 10303.0913 (sec) ---------------- -TotEng = -3282.9863 KinEng = 671.5056 Temp = 311.1550 -PotEng = -3954.4919 E_bond = 1.5368 E_angle = 2.5862 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 686.9191 -E_coul = 27020.0775 E_long = -31665.6116 Press = -820.9323 -Volume = 10864.0711 ----------------- Step 960000 ----- CPU = 10359.0832 (sec) ---------------- -TotEng = -3340.7438 KinEng = 631.3371 Temp = 292.5421 -PotEng = -3972.0809 E_bond = 0.4722 E_angle = 2.8778 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.3644 -E_coul = 26953.7722 E_long = -31664.5675 Press = -96.7401 -Volume = 10715.0648 ----------------- Step 965000 ----- CPU = 10415.2699 (sec) ---------------- -TotEng = -3264.3667 KinEng = 650.9972 Temp = 301.6521 -PotEng = -3915.3639 E_bond = 0.1994 E_angle = 0.7385 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 647.0529 -E_coul = 27102.0280 E_long = -31665.3827 Press = -1443.6548 -Volume = 10928.3512 ----------------- Step 970000 ----- CPU = 10470.5832 (sec) ---------------- -TotEng = -3283.1006 KinEng = 642.9409 Temp = 297.9190 -PotEng = -3926.0415 E_bond = 0.7103 E_angle = 1.3598 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.5008 -E_coul = 26999.9795 E_long = -31664.5919 Press = 552.8737 -Volume = 10810.1810 ----------------- Step 975000 ----- CPU = 10527.0885 (sec) ---------------- -TotEng = -3274.0848 KinEng = 658.7489 Temp = 305.2439 -PotEng = -3932.8337 E_bond = 0.9668 E_angle = 1.7328 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 804.2809 -E_coul = 26925.4995 E_long = -31665.3137 Press = 1206.7568 -Volume = 11079.7951 ----------------- Step 980000 ----- CPU = 10582.3515 (sec) ---------------- -TotEng = -3326.6945 KinEng = 664.3932 Temp = 307.8593 -PotEng = -3991.0877 E_bond = 0.8620 E_angle = 1.3163 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.1728 -E_coul = 26912.7531 E_long = -31664.1919 Press = -18.2000 -Volume = 11065.6873 ----------------- Step 985000 ----- CPU = 10636.4706 (sec) ---------------- -TotEng = -3330.5305 KinEng = 666.7944 Temp = 308.9719 -PotEng = -3997.3249 E_bond = 1.1301 E_angle = 0.8610 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 803.6726 -E_coul = 26863.8192 E_long = -31666.8077 Press = 617.7523 -Volume = 11055.5576 ----------------- Step 990000 ----- CPU = 10690.5683 (sec) ---------------- -TotEng = -3307.6511 KinEng = 611.4331 Temp = 283.3192 -PotEng = -3919.0842 E_bond = 1.4253 E_angle = 1.5687 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.2939 -E_coul = 26992.2074 E_long = -31665.5795 Press = 63.2855 -Volume = 11085.5373 ----------------- Step 995000 ----- CPU = 10744.9033 (sec) ---------------- -TotEng = -3358.9126 KinEng = 628.9095 Temp = 291.4173 -PotEng = -3987.8221 E_bond = 0.1683 E_angle = 1.0427 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.1560 -E_coul = 26896.9981 E_long = -31666.1872 Press = 279.7070 -Volume = 11075.3062 -adapt lambda = 0.5 q1 = -0.12 q2 = 0.03 ----------------- Step 1000000 ----- CPU = 10801.4178 (sec) ---------------- -TotEng = -3249.3715 KinEng = 673.5416 Temp = 312.0984 -PotEng = -3922.9131 E_bond = 0.2865 E_angle = 2.5604 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 663.7729 -E_coul = 27076.9963 E_long = -31666.5292 Press = -1748.2086 -Volume = 11346.3701 ----------------- Step 1005000 ----- CPU = 10852.3038 (sec) ---------------- -TotEng = -3285.6316 KinEng = 645.5202 Temp = 299.1141 -PotEng = -3931.1517 E_bond = 0.9671 E_angle = 0.2544 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 815.0697 -E_coul = 26916.8619 E_long = -31664.3048 Press = 1197.1626 -Volume = 11111.6392 ----------------- Step 1010000 ----- CPU = 10902.6635 (sec) ---------------- -TotEng = -3316.8760 KinEng = 685.4787 Temp = 317.6297 -PotEng = -4002.3547 E_bond = 0.7499 E_angle = 2.4804 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 821.8793 -E_coul = 26836.8882 E_long = -31664.3525 Press = 1068.2917 -Volume = 11162.1165 ----------------- Step 1015000 ----- CPU = 10954.8274 (sec) ---------------- -TotEng = -3328.3241 KinEng = 639.9667 Temp = 296.5408 -PotEng = -3968.2909 E_bond = 0.4441 E_angle = 1.5255 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.9381 -E_coul = 26907.2854 E_long = -31664.4840 Press = 590.4589 -Volume = 11028.8069 ----------------- Step 1020000 ----- CPU = 11007.1254 (sec) ---------------- -TotEng = -3288.2008 KinEng = 674.9662 Temp = 312.7585 -PotEng = -3963.1669 E_bond = 0.6989 E_angle = 0.9408 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.6015 -E_coul = 26945.7670 E_long = -31661.1750 Press = -5.1783 -Volume = 10932.4982 ----------------- Step 1025000 ----- CPU = 11062.9399 (sec) ---------------- -TotEng = -3352.1076 KinEng = 625.2373 Temp = 289.7157 -PotEng = -3977.3449 E_bond = 0.6736 E_angle = 2.4546 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.3227 -E_coul = 26940.5713 E_long = -31663.3670 Press = -468.6671 -Volume = 11223.0716 ----------------- Step 1030000 ----- CPU = 11117.8698 (sec) ---------------- -TotEng = -3311.9576 KinEng = 669.3700 Temp = 310.1654 -PotEng = -3981.3276 E_bond = 0.6434 E_angle = 2.4411 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.6767 -E_coul = 26910.3717 E_long = -31663.4604 Press = 431.1466 -Volume = 10822.9288 ----------------- Step 1035000 ----- CPU = 11173.7234 (sec) ---------------- -TotEng = -3269.8227 KinEng = 650.4411 Temp = 301.3943 -PotEng = -3920.2638 E_bond = 0.5307 E_angle = 0.9920 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.7101 -E_coul = 26995.9658 E_long = -31665.4624 Press = 123.4461 -Volume = 11194.4145 ----------------- Step 1040000 ----- CPU = 11227.9243 (sec) ---------------- -TotEng = -3332.4590 KinEng = 630.5654 Temp = 292.1846 -PotEng = -3963.0244 E_bond = 0.4747 E_angle = 1.3277 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.5842 -E_coul = 26944.6726 E_long = -31664.0836 Press = 329.6698 -Volume = 10874.3576 ----------------- Step 1045000 ----- CPU = 11284.6090 (sec) ---------------- -TotEng = -3325.3897 KinEng = 648.3697 Temp = 300.4345 -PotEng = -3973.7594 E_bond = 0.5389 E_angle = 0.5735 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.8304 -E_coul = 26924.6986 E_long = -31663.4008 Press = 485.5078 -Volume = 10860.9692 ----------------- Step 1050000 ----- CPU = 11340.6852 (sec) ---------------- -TotEng = -3315.1890 KinEng = 661.9070 Temp = 306.7073 -PotEng = -3977.0959 E_bond = 0.1604 E_angle = 0.6996 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 815.4054 -E_coul = 26872.4821 E_long = -31665.8435 Press = 1252.8253 -Volume = 11096.7140 ----------------- Step 1055000 ----- CPU = 11395.9536 (sec) ---------------- -TotEng = -3305.2111 KinEng = 652.4702 Temp = 302.3346 -PotEng = -3957.6813 E_bond = 0.4000 E_angle = 1.3232 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.1551 -E_coul = 26939.4366 E_long = -31664.9963 Press = 727.7647 -Volume = 10929.2182 ----------------- Step 1060000 ----- CPU = 11451.9092 (sec) ---------------- -TotEng = -3333.8170 KinEng = 609.5008 Temp = 282.4239 -PotEng = -3943.3178 E_bond = 0.4620 E_angle = 1.0044 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 811.9281 -E_coul = 26907.8510 E_long = -31664.5633 Press = 1174.8371 -Volume = 11108.6545 ----------------- Step 1065000 ----- CPU = 11505.8271 (sec) ---------------- -TotEng = -3258.5067 KinEng = 637.5217 Temp = 295.4079 -PotEng = -3896.0284 E_bond = 0.7814 E_angle = 1.8644 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.8507 -E_coul = 27016.5841 E_long = -31666.1091 Press = 693.2430 -Volume = 10996.7265 ----------------- Step 1070000 ----- CPU = 11561.1225 (sec) ---------------- -TotEng = -3283.6435 KinEng = 642.6121 Temp = 297.7666 -PotEng = -3926.2556 E_bond = 0.6595 E_angle = 1.4431 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 686.4677 -E_coul = 27049.3202 E_long = -31664.1461 Press = -840.5038 -Volume = 10847.1859 ----------------- Step 1075000 ----- CPU = 11615.9311 (sec) ---------------- -TotEng = -3317.2159 KinEng = 676.0771 Temp = 313.2733 -PotEng = -3993.2930 E_bond = 1.0984 E_angle = 1.6790 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.9786 -E_coul = 26897.8973 E_long = -31664.9462 Press = 597.5868 -Volume = 10902.9971 ----------------- Step 1080000 ----- CPU = 11669.2955 (sec) ---------------- -TotEng = -3304.6829 KinEng = 647.6254 Temp = 300.0896 -PotEng = -3952.3083 E_bond = 0.3339 E_angle = 2.0025 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.9633 -E_coul = 26972.1460 E_long = -31664.7540 Press = 227.4272 -Volume = 10803.2288 ----------------- Step 1085000 ----- CPU = 11725.5073 (sec) ---------------- -TotEng = -3306.4407 KinEng = 621.9441 Temp = 288.1897 -PotEng = -3928.3847 E_bond = 0.9784 E_angle = 1.0330 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.0986 -E_coul = 27006.7749 E_long = -31663.2697 Press = -200.4248 -Volume = 10907.4840 ----------------- Step 1090000 ----- CPU = 11780.0663 (sec) ---------------- -TotEng = -3352.5099 KinEng = 633.3434 Temp = 293.4718 -PotEng = -3985.8532 E_bond = 0.3831 E_angle = 3.1206 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.5835 -E_coul = 26917.8473 E_long = -31664.7878 Press = -36.9325 -Volume = 10931.4712 ----------------- Step 1095000 ----- CPU = 11836.1274 (sec) ---------------- -TotEng = -3317.3873 KinEng = 630.4596 Temp = 292.1355 -PotEng = -3947.8469 E_bond = 1.2398 E_angle = 1.2697 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.8354 -E_coul = 26970.4851 E_long = -31663.6769 Press = -206.2655 -Volume = 11016.5311 -adapt lambda = 0.45 q1 = -0.108 q2 = 0.027 ----------------- Step 1100000 ----- CPU = 11892.5161 (sec) ---------------- -TotEng = -3276.1436 KinEng = 673.2826 Temp = 311.9784 -PotEng = -3949.4263 E_bond = 0.8810 E_angle = 0.7578 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.7699 -E_coul = 27009.9884 E_long = -31665.8233 Press = -1149.3154 -Volume = 11326.9701 ----------------- Step 1105000 ----- CPU = 11945.4821 (sec) ---------------- -TotEng = -3366.1812 KinEng = 610.4045 Temp = 282.8426 -PotEng = -3976.5857 E_bond = 0.5441 E_angle = 2.2203 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.2797 -E_coul = 26964.1007 E_long = -31665.7306 Press = -1060.2876 -Volume = 11076.7275 ----------------- Step 1110000 ----- CPU = 11995.6185 (sec) ---------------- -TotEng = -3316.9948 KinEng = 671.6538 Temp = 311.2237 -PotEng = -3988.6487 E_bond = 0.5790 E_angle = 1.4657 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 823.4047 -E_coul = 26851.9631 E_long = -31666.0612 Press = 1273.8271 -Volume = 10933.8288 ----------------- Step 1115000 ----- CPU = 12046.6261 (sec) ---------------- -TotEng = -3281.8360 KinEng = 667.1677 Temp = 309.1449 -PotEng = -3949.0036 E_bond = 0.7047 E_angle = 1.7214 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.5957 -E_coul = 27020.5454 E_long = -31665.5708 Press = -836.2509 -Volume = 10940.4969 ----------------- Step 1120000 ----- CPU = 12098.0795 (sec) ---------------- -TotEng = -3239.4353 KinEng = 688.7849 Temp = 319.1617 -PotEng = -3928.2202 E_bond = 0.4390 E_angle = 2.7589 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.5946 -E_coul = 27041.5560 E_long = -31664.5687 Press = -850.1491 -Volume = 11115.4660 ----------------- Step 1125000 ----- CPU = 12153.1699 (sec) ---------------- -TotEng = -3308.9917 KinEng = 646.2402 Temp = 299.4478 -PotEng = -3955.2319 E_bond = 0.9758 E_angle = 2.2347 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.8308 -E_coul = 26936.7944 E_long = -31665.0676 Press = 498.9926 -Volume = 11013.3418 ----------------- Step 1130000 ----- CPU = 12207.8737 (sec) ---------------- -TotEng = -3269.5937 KinEng = 672.9609 Temp = 311.8293 -PotEng = -3942.5545 E_bond = 0.7888 E_angle = 1.2861 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.3387 -E_coul = 26978.5305 E_long = -31664.4985 Press = 255.9463 -Volume = 10903.7730 ----------------- Step 1135000 ----- CPU = 12262.4536 (sec) ---------------- -TotEng = -3296.8318 KinEng = 643.4640 Temp = 298.1614 -PotEng = -3940.2958 E_bond = 0.6964 E_angle = 2.4700 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.4407 -E_coul = 27014.1533 E_long = -31666.0562 Press = -888.4724 -Volume = 11123.8611 ----------------- Step 1140000 ----- CPU = 12315.6199 (sec) ---------------- -TotEng = -3292.0850 KinEng = 666.0457 Temp = 308.6251 -PotEng = -3958.1307 E_bond = 0.7302 E_angle = 1.9448 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.2660 -E_coul = 26923.2989 E_long = -31665.3706 Press = 631.8580 -Volume = 11067.2610 ----------------- Step 1145000 ----- CPU = 12371.3281 (sec) ---------------- -TotEng = -3298.2121 KinEng = 636.2467 Temp = 294.8171 -PotEng = -3934.4589 E_bond = 1.2030 E_angle = 1.1658 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.5912 -E_coul = 27001.7286 E_long = -31666.1474 Press = -150.9525 -Volume = 11056.7040 ----------------- Step 1150000 ----- CPU = 12425.3950 (sec) ---------------- -TotEng = -3306.8099 KinEng = 639.1609 Temp = 296.1675 -PotEng = -3945.9709 E_bond = 0.9503 E_angle = 1.7458 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.4883 -E_coul = 26976.5785 E_long = -31666.7338 Press = 75.0324 -Volume = 10989.8439 ----------------- Step 1155000 ----- CPU = 12480.8769 (sec) ---------------- -TotEng = -3321.5562 KinEng = 652.6930 Temp = 302.4378 -PotEng = -3974.2492 E_bond = 0.2294 E_angle = 1.6867 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 822.7962 -E_coul = 26865.1001 E_long = -31664.0616 Press = 1644.7966 -Volume = 10834.1340 ----------------- Step 1160000 ----- CPU = 12536.8418 (sec) ---------------- -TotEng = -3327.8587 KinEng = 627.6662 Temp = 290.8411 -PotEng = -3955.5249 E_bond = 0.8713 E_angle = 1.4027 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.1656 -E_coul = 26968.7725 E_long = -31664.7369 Press = -340.6814 -Volume = 11184.5222 ----------------- Step 1165000 ----- CPU = 12592.1032 (sec) ---------------- -TotEng = -3297.0193 KinEng = 665.3282 Temp = 308.2926 -PotEng = -3962.3475 E_bond = 0.4746 E_angle = 1.9210 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.2461 -E_coul = 26996.8346 E_long = -31665.8238 Press = -434.2216 -Volume = 10811.6269 ----------------- Step 1170000 ----- CPU = 12648.3579 (sec) ---------------- -TotEng = -3289.2071 KinEng = 645.1497 Temp = 298.9425 -PotEng = -3934.3569 E_bond = 0.9736 E_angle = 1.6426 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.1328 -E_coul = 27021.1445 E_long = -31661.2504 Press = -855.5074 -Volume = 11061.0402 ----------------- Step 1175000 ----- CPU = 12703.8800 (sec) ---------------- -TotEng = -3302.3715 KinEng = 631.3422 Temp = 292.5445 -PotEng = -3933.7137 E_bond = 0.3814 E_angle = 3.0523 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.3586 -E_coul = 27019.9245 E_long = -31666.4305 Press = -546.2675 -Volume = 10947.2537 ----------------- Step 1180000 ----- CPU = 12758.4548 (sec) ---------------- -TotEng = -3274.1990 KinEng = 661.7559 Temp = 306.6373 -PotEng = -3935.9549 E_bond = 0.5817 E_angle = 0.9059 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 677.8906 -E_coul = 27049.8651 E_long = -31665.1981 Press = -990.0578 -Volume = 10856.2007 ----------------- Step 1185000 ----- CPU = 12814.2684 (sec) ---------------- -TotEng = -3278.5213 KinEng = 641.3178 Temp = 297.1669 -PotEng = -3919.8391 E_bond = 0.9281 E_angle = 2.3474 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.4814 -E_coul = 27035.2778 E_long = -31664.8738 Press = -396.9961 -Volume = 10990.8550 ----------------- Step 1190000 ----- CPU = 12869.3588 (sec) ---------------- -TotEng = -3249.8149 KinEng = 666.4513 Temp = 308.8130 -PotEng = -3916.2662 E_bond = 1.0147 E_angle = 2.4374 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.4635 -E_coul = 27012.6661 E_long = -31665.8478 Press = -98.1065 -Volume = 11027.0569 ----------------- Step 1195000 ----- CPU = 12925.5784 (sec) ---------------- -TotEng = -3242.8523 KinEng = 640.4073 Temp = 296.7450 -PotEng = -3883.2596 E_bond = 0.2552 E_angle = 1.7931 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 677.3324 -E_coul = 27103.3857 E_long = -31666.0261 Press = -1082.7015 -Volume = 11157.8401 -adapt lambda = 0.4 q1 = -0.096 q2 = 0.024 ----------------- Step 1200000 ----- CPU = 12980.8315 (sec) ---------------- -TotEng = -3282.3154 KinEng = 632.8612 Temp = 293.2484 -PotEng = -3915.1766 E_bond = 1.6078 E_angle = 0.3584 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.7446 -E_coul = 27014.3424 E_long = -31665.2298 Press = 533.0505 -Volume = 10973.3238 ----------------- Step 1205000 ----- CPU = 13032.9045 (sec) ---------------- -TotEng = -3306.5286 KinEng = 643.2095 Temp = 298.0435 -PotEng = -3949.7381 E_bond = 1.2983 E_angle = 2.2954 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.5044 -E_coul = 26942.0036 E_long = -31666.8398 Press = 493.9247 -Volume = 11018.9896 ----------------- Step 1210000 ----- CPU = 13085.2236 (sec) ---------------- -TotEng = -3333.8661 KinEng = 620.3756 Temp = 287.4629 -PotEng = -3954.2417 E_bond = 1.1055 E_angle = 0.9328 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.6836 -E_coul = 26957.3938 E_long = -31663.3574 Press = -135.3473 -Volume = 11200.3452 ----------------- Step 1215000 ----- CPU = 13137.8806 (sec) ---------------- -TotEng = -3255.1307 KinEng = 673.7292 Temp = 312.1854 -PotEng = -3928.8599 E_bond = 0.8951 E_angle = 4.2305 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.9800 -E_coul = 26961.0150 E_long = -31665.9806 Press = 392.2676 -Volume = 11212.3163 ----------------- Step 1220000 ----- CPU = 13186.3105 (sec) ---------------- -TotEng = -3363.2158 KinEng = 628.5324 Temp = 291.2425 -PotEng = -3991.7482 E_bond = 0.2864 E_angle = 3.3408 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.3295 -E_coul = 26887.4179 E_long = -31665.1227 Press = 420.3825 -Volume = 10990.2834 ----------------- Step 1225000 ----- CPU = 13241.6593 (sec) ---------------- -TotEng = -3284.7198 KinEng = 615.2086 Temp = 285.0687 -PotEng = -3899.9284 E_bond = 0.2824 E_angle = 3.0657 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.0760 -E_coul = 27024.2172 E_long = -31662.5697 Press = -168.3705 -Volume = 11277.6077 ----------------- Step 1230000 ----- CPU = 13298.1179 (sec) ---------------- -TotEng = -3377.4065 KinEng = 631.3073 Temp = 292.5283 -PotEng = -4008.7138 E_bond = 0.7773 E_angle = 3.7804 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 801.9339 -E_coul = 26852.4191 E_long = -31667.6245 Press = 528.8147 -Volume = 11006.6181 ----------------- Step 1235000 ----- CPU = 13354.0160 (sec) ---------------- -TotEng = -3240.4912 KinEng = 661.9464 Temp = 306.7255 -PotEng = -3902.4376 E_bond = 0.6654 E_angle = 3.4640 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 665.1333 -E_coul = 27091.5748 E_long = -31663.2751 Press = -1511.3497 -Volume = 11066.4057 ----------------- Step 1240000 ----- CPU = 13409.2632 (sec) ---------------- -TotEng = -3317.1426 KinEng = 640.5080 Temp = 296.7917 -PotEng = -3957.6507 E_bond = 0.2595 E_angle = 1.1692 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.4353 -E_coul = 27013.4968 E_long = -31663.0115 Press = -1377.1289 -Volume = 11253.3538 ----------------- Step 1245000 ----- CPU = 13464.3169 (sec) ---------------- -TotEng = -3326.6389 KinEng = 648.5490 Temp = 300.5176 -PotEng = -3975.1879 E_bond = 0.9462 E_angle = 1.9610 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.3753 -E_coul = 26939.4358 E_long = -31666.9061 Press = -189.9911 -Volume = 11075.7029 ----------------- Step 1250000 ----- CPU = 13519.8452 (sec) ---------------- -TotEng = -3262.0719 KinEng = 663.7946 Temp = 307.5819 -PotEng = -3925.8664 E_bond = 0.2325 E_angle = 3.1989 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.4505 -E_coul = 27016.7013 E_long = -31664.4496 Press = -555.6975 -Volume = 11242.6506 ----------------- Step 1255000 ----- CPU = 13575.1206 (sec) ---------------- -TotEng = -3254.8341 KinEng = 687.1924 Temp = 318.4237 -PotEng = -3942.0265 E_bond = 1.1254 E_angle = 0.9336 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.4972 -E_coul = 27022.9179 E_long = -31661.5005 Press = -741.1972 -Volume = 11064.8749 ----------------- Step 1260000 ----- CPU = 13630.2850 (sec) ---------------- -TotEng = -3302.3772 KinEng = 659.8737 Temp = 305.7651 -PotEng = -3962.2509 E_bond = 1.6607 E_angle = 2.0593 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.8762 -E_coul = 26909.6558 E_long = -31665.5029 Press = 827.5292 -Volume = 10776.2918 ----------------- Step 1265000 ----- CPU = 13687.1222 (sec) ---------------- -TotEng = -3230.7398 KinEng = 658.5268 Temp = 305.1410 -PotEng = -3889.2666 E_bond = 0.1796 E_angle = 2.4077 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.0981 -E_coul = 27039.7428 E_long = -31661.6948 Press = 345.7429 -Volume = 10966.3244 ----------------- Step 1270000 ----- CPU = 13742.6632 (sec) ---------------- -TotEng = -3320.7196 KinEng = 632.8561 Temp = 293.2460 -PotEng = -3953.5757 E_bond = 0.3570 E_angle = 2.8327 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.2737 -E_coul = 26969.8530 E_long = -31662.8921 Press = -268.6986 -Volume = 11048.3759 ----------------- Step 1275000 ----- CPU = 13799.6745 (sec) ---------------- -TotEng = -3343.7288 KinEng = 666.0714 Temp = 308.6370 -PotEng = -4009.8003 E_bond = 0.8746 E_angle = 1.8291 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.3609 -E_coul = 26886.4301 E_long = -31665.2949 Press = 43.7491 -Volume = 10905.6884 ----------------- Step 1280000 ----- CPU = 13855.8494 (sec) ---------------- -TotEng = -3318.9914 KinEng = 682.3685 Temp = 316.1885 -PotEng = -4001.3600 E_bond = 1.4632 E_angle = 1.0074 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.9092 -E_coul = 26890.0950 E_long = -31664.8348 Press = 487.3443 -Volume = 10880.5059 ----------------- Step 1285000 ----- CPU = 13911.1355 (sec) ---------------- -TotEng = -3350.7267 KinEng = 622.1146 Temp = 288.2687 -PotEng = -3972.8413 E_bond = 0.5713 E_angle = 2.2137 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.7749 -E_coul = 26953.2952 E_long = -31662.6963 Press = -572.1852 -Volume = 11015.5118 ----------------- Step 1290000 ----- CPU = 13966.2914 (sec) ---------------- -TotEng = -3322.2728 KinEng = 617.1894 Temp = 285.9866 -PotEng = -3939.4622 E_bond = 0.6931 E_angle = 2.4818 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.4493 -E_coul = 26947.6534 E_long = -31664.7398 Press = 649.1396 -Volume = 10967.8942 ----------------- Step 1295000 ----- CPU = 14022.5483 (sec) ---------------- -TotEng = -3303.3403 KinEng = 648.3036 Temp = 300.4039 -PotEng = -3951.6439 E_bond = 1.1892 E_angle = 2.8779 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.7265 -E_coul = 26977.6704 E_long = -31666.1078 Press = -154.1517 -Volume = 11140.9589 -adapt lambda = 0.35 q1 = -0.084 q2 = 0.021 ----------------- Step 1300000 ----- CPU = 14073.6342 (sec) ---------------- -TotEng = -3304.7431 KinEng = 653.2293 Temp = 302.6863 -PotEng = -3957.9723 E_bond = 1.9573 E_angle = 1.4162 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.6845 -E_coul = 26922.4726 E_long = -31667.5029 Press = 584.9789 -Volume = 11012.7361 ----------------- Step 1305000 ----- CPU = 14103.0443 (sec) ---------------- -TotEng = -3215.2628 KinEng = 708.5469 Temp = 328.3188 -PotEng = -3923.8097 E_bond = 0.2392 E_angle = 1.8342 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.3093 -E_coul = 26982.3941 E_long = -31660.5866 Press = 356.6993 -Volume = 11029.9840 ----------------- Step 1310000 ----- CPU = 14133.2183 (sec) ---------------- -TotEng = -3304.8145 KinEng = 679.5105 Temp = 314.8642 -PotEng = -3984.3250 E_bond = 0.6060 E_angle = 3.0563 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.8096 -E_coul = 26967.8033 E_long = -31663.6002 Press = -828.5184 -Volume = 10993.9070 ----------------- Step 1315000 ----- CPU = 14166.0648 (sec) ---------------- -TotEng = -3317.9241 KinEng = 638.8056 Temp = 296.0028 -PotEng = -3956.7297 E_bond = 0.7064 E_angle = 1.3730 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.3368 -E_coul = 26983.3754 E_long = -31664.5214 Press = -204.5837 -Volume = 10777.9546 ----------------- Step 1320000 ----- CPU = 14210.0305 (sec) ---------------- -TotEng = -3287.8579 KinEng = 625.2488 Temp = 289.7210 -PotEng = -3913.1067 E_bond = 0.4570 E_angle = 3.3286 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.9157 -E_coul = 27024.4440 E_long = -31661.2521 Press = 79.4368 -Volume = 10885.6092 ----------------- Step 1325000 ----- CPU = 14241.3161 (sec) ---------------- -TotEng = -3262.2594 KinEng = 656.3227 Temp = 304.1197 -PotEng = -3918.5821 E_bond = 1.5524 E_angle = 0.7340 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.6921 -E_coul = 26975.3296 E_long = -31662.8902 Press = 1107.8443 -Volume = 11062.6125 ----------------- Step 1330000 ----- CPU = 14272.7828 (sec) ---------------- -TotEng = -3306.2048 KinEng = 641.9771 Temp = 297.4724 -PotEng = -3948.1818 E_bond = 1.3463 E_angle = 1.8422 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 672.5304 -E_coul = 27040.2110 E_long = -31664.1117 Press = -1489.7134 -Volume = 11033.1843 ----------------- Step 1335000 ----- CPU = 14312.3493 (sec) ---------------- -TotEng = -3272.2536 KinEng = 642.7182 Temp = 297.8158 -PotEng = -3914.9717 E_bond = 1.3329 E_angle = 0.7172 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.9784 -E_coul = 26980.5711 E_long = -31662.5714 Press = 588.6926 -Volume = 10977.1415 ----------------- Step 1340000 ----- CPU = 14358.2451 (sec) ---------------- -TotEng = -3270.7375 KinEng = 672.2225 Temp = 311.4872 -PotEng = -3942.9600 E_bond = 0.5292 E_angle = 1.7452 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.3156 -E_coul = 26989.3369 E_long = -31665.8870 Press = 95.9687 -Volume = 10779.3919 ----------------- Step 1345000 ----- CPU = 14406.9741 (sec) ---------------- -TotEng = -3250.9746 KinEng = 683.4955 Temp = 316.7107 -PotEng = -3934.4701 E_bond = 0.3029 E_angle = 2.0141 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 652.1855 -E_coul = 27072.3781 E_long = -31661.3507 Press = -1191.4691 -Volume = 10779.9897 ----------------- Step 1350000 ----- CPU = 14457.7631 (sec) ---------------- -TotEng = -3342.6557 KinEng = 627.2900 Temp = 290.6668 -PotEng = -3969.9457 E_bond = 0.5707 E_angle = 2.1130 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.0934 -E_coul = 26934.8103 E_long = -31661.5331 Press = -401.3256 -Volume = 11232.0522 ----------------- Step 1355000 ----- CPU = 14514.2210 (sec) ---------------- -TotEng = -3252.5314 KinEng = 638.5621 Temp = 295.8900 -PotEng = -3891.0935 E_bond = 1.1444 E_angle = 1.3323 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.7202 -E_coul = 27026.1642 E_long = -31663.4546 Press = 906.2109 -Volume = 10858.7267 ----------------- Step 1360000 ----- CPU = 14570.7195 (sec) ---------------- -TotEng = -3312.1354 KinEng = 624.8092 Temp = 289.5173 -PotEng = -3936.9446 E_bond = 0.6526 E_angle = 1.6946 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.5173 -E_coul = 26993.7917 E_long = -31663.6007 Press = -276.7405 -Volume = 11068.2413 ----------------- Step 1365000 ----- CPU = 14626.6705 (sec) ---------------- -TotEng = -3248.3527 KinEng = 647.2495 Temp = 299.9154 -PotEng = -3895.6022 E_bond = 0.8288 E_angle = 1.4290 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.4068 -E_coul = 27016.3461 E_long = -31663.6129 Press = 530.7825 -Volume = 10973.8717 ----------------- Step 1370000 ----- CPU = 14682.3835 (sec) ---------------- -TotEng = -3279.4683 KinEng = 665.7526 Temp = 308.4892 -PotEng = -3945.2209 E_bond = 0.5811 E_angle = 0.6453 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 822.2216 -E_coul = 26898.3529 E_long = -31667.0217 Press = 1550.8931 -Volume = 11087.1233 ----------------- Step 1375000 ----- CPU = 14737.5218 (sec) ---------------- -TotEng = -3293.1160 KinEng = 646.7970 Temp = 299.7058 -PotEng = -3939.9130 E_bond = 0.4985 E_angle = 2.0796 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.0052 -E_coul = 27017.0012 E_long = -31666.4976 Press = -840.8083 -Volume = 10964.5867 ----------------- Step 1380000 ----- CPU = 14792.5090 (sec) ---------------- -TotEng = -3309.3232 KinEng = 640.3064 Temp = 296.6982 -PotEng = -3949.6296 E_bond = 0.4432 E_angle = 1.4120 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.6064 -E_coul = 26980.6871 E_long = -31666.7783 Press = -218.7087 -Volume = 11004.7381 ----------------- Step 1385000 ----- CPU = 14847.7548 (sec) ---------------- -TotEng = -3329.2099 KinEng = 645.6234 Temp = 299.1620 -PotEng = -3974.8333 E_bond = 1.0062 E_angle = 1.2727 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.4204 -E_coul = 26976.9310 E_long = -31662.4636 Press = -787.5025 -Volume = 10895.1907 ----------------- Step 1390000 ----- CPU = 14903.2887 (sec) ---------------- -TotEng = -3295.5645 KinEng = 647.9406 Temp = 300.2357 -PotEng = -3943.5051 E_bond = 0.4534 E_angle = 2.1909 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.3393 -E_coul = 26967.2295 E_long = -31662.7182 Press = 169.6535 -Volume = 11004.2749 ----------------- Step 1395000 ----- CPU = 14959.4472 (sec) ---------------- -TotEng = -3229.9399 KinEng = 665.6313 Temp = 308.4330 -PotEng = -3895.5713 E_bond = 0.8628 E_angle = 2.2199 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 651.1647 -E_coul = 27112.8921 E_long = -31662.7108 Press = -1631.2748 -Volume = 11171.1394 -adapt lambda = 0.3 q1 = -0.072 q2 = 0.018 ----------------- Step 1400000 ----- CPU = 15015.4331 (sec) ---------------- -TotEng = -3317.3131 KinEng = 653.5855 Temp = 302.8513 -PotEng = -3970.8985 E_bond = 0.6703 E_angle = 1.6504 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 680.9000 -E_coul = 27012.5121 E_long = -31666.6314 Press = -1586.1033 -Volume = 11085.9008 ----------------- Step 1405000 ----- CPU = 15066.4883 (sec) ---------------- -TotEng = -3285.6087 KinEng = 656.0380 Temp = 303.9878 -PotEng = -3941.6467 E_bond = 1.0710 E_angle = 1.2033 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.2889 -E_coul = 26952.5779 E_long = -31659.7879 Press = 921.2034 -Volume = 10907.8057 ----------------- Step 1410000 ----- CPU = 15117.8204 (sec) ---------------- -TotEng = -3311.5868 KinEng = 646.5915 Temp = 299.6106 -PotEng = -3958.1783 E_bond = 0.4270 E_angle = 1.3528 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.0031 -E_coul = 26960.2515 E_long = -31664.2126 Press = -114.6279 -Volume = 10984.8573 ----------------- Step 1415000 ----- CPU = 15169.3271 (sec) ---------------- -TotEng = -3287.6729 KinEng = 661.2554 Temp = 306.4054 -PotEng = -3948.9283 E_bond = 0.3750 E_angle = 0.7617 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.7049 -E_coul = 26993.5426 E_long = -31664.3125 Press = -243.6579 -Volume = 10848.9629 ----------------- Step 1420000 ----- CPU = 15220.6801 (sec) ---------------- -TotEng = -3312.5478 KinEng = 633.6262 Temp = 293.6028 -PotEng = -3946.1739 E_bond = 0.7362 E_angle = 2.7047 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.1566 -E_coul = 26971.3279 E_long = -31665.0993 Press = -153.9362 -Volume = 10936.5655 ----------------- Step 1425000 ----- CPU = 15274.9601 (sec) ---------------- -TotEng = -3336.6765 KinEng = 643.9903 Temp = 298.4053 -PotEng = -3980.6668 E_bond = 1.5293 E_angle = 1.0037 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.3703 -E_coul = 26908.3699 E_long = -31663.9400 Press = 777.5531 -Volume = 10824.0073 ----------------- Step 1430000 ----- CPU = 15330.5742 (sec) ---------------- -TotEng = -3347.0012 KinEng = 651.0303 Temp = 301.6674 -PotEng = -3998.0315 E_bond = 0.8112 E_angle = 2.0469 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.2598 -E_coul = 26877.3297 E_long = -31661.4790 Press = 896.3605 -Volume = 10669.5750 ----------------- Step 1435000 ----- CPU = 15385.7565 (sec) ---------------- -TotEng = -3301.0418 KinEng = 665.2810 Temp = 308.2707 -PotEng = -3966.3228 E_bond = 0.7997 E_angle = 1.1901 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.6593 -E_coul = 26941.5078 E_long = -31664.4796 Press = 622.0591 -Volume = 10678.9121 ----------------- Step 1440000 ----- CPU = 15443.7456 (sec) ---------------- -TotEng = -3285.6461 KinEng = 662.8423 Temp = 307.1407 -PotEng = -3948.4884 E_bond = 0.7053 E_angle = 1.3588 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.7767 -E_coul = 26987.3150 E_long = -31660.6442 Press = -414.2411 -Volume = 10859.1096 ----------------- Step 1445000 ----- CPU = 15499.8929 (sec) ---------------- -TotEng = -3276.0111 KinEng = 654.7420 Temp = 303.3873 -PotEng = -3930.7531 E_bond = 0.7192 E_angle = 0.8099 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.9816 -E_coul = 27014.1894 E_long = -31665.4532 Press = -778.0223 -Volume = 11110.1398 ----------------- Step 1450000 ----- CPU = 15554.8824 (sec) ---------------- -TotEng = -3299.0017 KinEng = 641.4360 Temp = 297.2217 -PotEng = -3940.4377 E_bond = 0.7937 E_angle = 1.9428 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.0318 -E_coul = 26995.3944 E_long = -31664.6005 Press = -313.9034 -Volume = 10989.5636 ----------------- Step 1455000 ----- CPU = 15602.9061 (sec) ---------------- -TotEng = -3262.1136 KinEng = 669.1343 Temp = 310.0562 -PotEng = -3931.2479 E_bond = 0.8779 E_angle = 1.2231 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.9859 -E_coul = 26964.3157 E_long = -31662.6506 Press = 535.0083 -Volume = 10923.5873 ----------------- Step 1460000 ----- CPU = 15651.0077 (sec) ---------------- -TotEng = -3266.1447 KinEng = 661.6920 Temp = 306.6077 -PotEng = -3927.8367 E_bond = 0.8377 E_angle = 2.6058 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.4326 -E_coul = 26990.2660 E_long = -31665.9787 Press = 368.6099 -Volume = 10917.9315 ----------------- Step 1465000 ----- CPU = 15700.3491 (sec) ---------------- -TotEng = -3228.5045 KinEng = 656.5113 Temp = 304.2071 -PotEng = -3885.0158 E_bond = 0.4182 E_angle = 1.6114 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 681.7164 -E_coul = 27096.4056 E_long = -31665.1673 Press = -891.5643 -Volume = 11120.2274 ----------------- Step 1470000 ----- CPU = 15756.2018 (sec) ---------------- -TotEng = -3261.2212 KinEng = 657.6479 Temp = 304.7337 -PotEng = -3918.8691 E_bond = 0.2877 E_angle = 0.9805 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.9073 -E_coul = 26989.9444 E_long = -31664.9890 Press = 1072.0049 -Volume = 10794.2638 ----------------- Step 1475000 ----- CPU = 15810.5372 (sec) ---------------- -TotEng = -3325.3372 KinEng = 617.1963 Temp = 285.9897 -PotEng = -3942.5335 E_bond = 0.6371 E_angle = 2.2294 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.2281 -E_coul = 26962.9902 E_long = -31661.6183 Press = 126.1189 -Volume = 10996.7278 ----------------- Step 1480000 ----- CPU = 15866.6037 (sec) ---------------- -TotEng = -3319.7681 KinEng = 626.1140 Temp = 290.1219 -PotEng = -3945.8821 E_bond = 1.1567 E_angle = 0.4945 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.0965 -E_coul = 26933.8011 E_long = -31665.4309 Press = 798.6435 -Volume = 10888.5567 ----------------- Step 1485000 ----- CPU = 15919.9725 (sec) ---------------- -TotEng = -3355.4047 KinEng = 627.9774 Temp = 290.9854 -PotEng = -3983.3821 E_bond = 0.7517 E_angle = 1.6449 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.4901 -E_coul = 26914.7294 E_long = -31658.9982 Press = -239.0272 -Volume = 11027.9748 ----------------- Step 1490000 ----- CPU = 15976.5688 (sec) ---------------- -TotEng = -3274.1863 KinEng = 623.0182 Temp = 288.6874 -PotEng = -3897.2046 E_bond = 0.1468 E_angle = 2.7576 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 675.8871 -E_coul = 27087.5344 E_long = -31663.5305 Press = -1017.4990 -Volume = 11138.1135 ----------------- Step 1495000 ----- CPU = 16032.6429 (sec) ---------------- -TotEng = -3312.7530 KinEng = 675.2314 Temp = 312.8814 -PotEng = -3987.9844 E_bond = 1.1495 E_angle = 2.0288 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.6253 -E_coul = 26914.3578 E_long = -31662.1458 Press = -114.7534 -Volume = 11132.3161 -adapt lambda = 0.25 q1 = -0.06 q2 = 0.015 ----------------- Step 1500000 ----- CPU = 16089.4287 (sec) ---------------- -TotEng = -3337.9769 KinEng = 664.2637 Temp = 307.7993 -PotEng = -4002.2407 E_bond = 1.3835 E_angle = 1.7003 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.6657 -E_coul = 26891.8661 E_long = -31658.8562 Press = -383.6658 -Volume = 11058.0715 ----------------- Step 1505000 ----- CPU = 16142.4435 (sec) ---------------- -TotEng = -3329.9798 KinEng = 673.9625 Temp = 312.2935 -PotEng = -4003.9423 E_bond = 0.6694 E_angle = 0.9481 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.6327 -E_coul = 26906.8353 E_long = -31665.0278 Press = 149.6524 -Volume = 10811.6685 ----------------- Step 1510000 ----- CPU = 16194.3226 (sec) ---------------- -TotEng = -3212.7550 KinEng = 678.5175 Temp = 314.4041 -PotEng = -3891.2725 E_bond = 1.9809 E_angle = 0.8948 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.6808 -E_coul = 27040.3731 E_long = -31665.2020 Press = 481.1014 -Volume = 10981.3032 ----------------- Step 1515000 ----- CPU = 16245.4559 (sec) ---------------- -TotEng = -3246.4123 KinEng = 637.2113 Temp = 295.2641 -PotEng = -3883.6236 E_bond = 0.3455 E_angle = 1.8222 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.5488 -E_coul = 27056.1014 E_long = -31663.4415 Press = 629.4147 -Volume = 10640.1254 ----------------- Step 1520000 ----- CPU = 16297.3549 (sec) ---------------- -TotEng = -3301.6089 KinEng = 679.9821 Temp = 315.0827 -PotEng = -3981.5911 E_bond = 0.5564 E_angle = 1.2458 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.3214 -E_coul = 26946.4965 E_long = -31664.2112 Press = -84.2162 -Volume = 10834.1588 ----------------- Step 1525000 ----- CPU = 16352.2604 (sec) ---------------- -TotEng = -3308.3619 KinEng = 620.1241 Temp = 287.3464 -PotEng = -3928.4860 E_bond = 1.3561 E_angle = 2.9774 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.7206 -E_coul = 27003.1355 E_long = -31663.6756 Press = -427.5060 -Volume = 11076.2123 ----------------- Step 1530000 ----- CPU = 16406.5604 (sec) ---------------- -TotEng = -3288.1743 KinEng = 617.9516 Temp = 286.3397 -PotEng = -3906.1259 E_bond = 1.2235 E_angle = 2.2998 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.6335 -E_coul = 27031.6293 E_long = -31664.9121 Press = -256.3932 -Volume = 11149.1609 ----------------- Step 1535000 ----- CPU = 16461.5409 (sec) ---------------- -TotEng = -3341.5184 KinEng = 612.0889 Temp = 283.6231 -PotEng = -3953.6073 E_bond = 0.5810 E_angle = 3.0597 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.2890 -E_coul = 26958.7175 E_long = -31662.2545 Press = -173.7822 -Volume = 11002.6660 ----------------- Step 1540000 ----- CPU = 16516.0680 (sec) ---------------- -TotEng = -3294.1042 KinEng = 660.4022 Temp = 306.0100 -PotEng = -3954.5064 E_bond = 0.2403 E_angle = 2.1375 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.9769 -E_coul = 26982.8791 E_long = -31664.7402 Press = 71.9012 -Volume = 10730.8333 ----------------- Step 1545000 ----- CPU = 16572.7912 (sec) ---------------- -TotEng = -3262.7172 KinEng = 627.7084 Temp = 290.8607 -PotEng = -3890.4255 E_bond = 1.7924 E_angle = 1.0452 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.6162 -E_coul = 27015.8443 E_long = -31659.7237 Press = 1046.1487 -Volume = 10719.9553 ----------------- Step 1550000 ----- CPU = 16628.0748 (sec) ---------------- -TotEng = -3278.8854 KinEng = 673.2311 Temp = 311.9545 -PotEng = -3952.1165 E_bond = 0.8360 E_angle = 2.9525 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.8873 -E_coul = 26933.1492 E_long = -31662.9416 Press = 536.3781 -Volume = 11037.7997 ----------------- Step 1555000 ----- CPU = 16682.1036 (sec) ---------------- -TotEng = -3257.0402 KinEng = 656.8299 Temp = 304.3547 -PotEng = -3913.8701 E_bond = 1.1856 E_angle = 3.2314 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.0520 -E_coul = 27032.7038 E_long = -31664.0429 Press = -365.7462 -Volume = 10844.3969 ----------------- Step 1560000 ----- CPU = 16737.6756 (sec) ---------------- -TotEng = -3235.5482 KinEng = 651.7773 Temp = 302.0135 -PotEng = -3887.3255 E_bond = 2.1877 E_angle = 2.0827 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 669.9912 -E_coul = 27102.4423 E_long = -31664.0295 Press = -677.4275 -Volume = 11134.4350 ----------------- Step 1565000 ----- CPU = 16793.2126 (sec) ---------------- -TotEng = -3328.7427 KinEng = 632.7729 Temp = 293.2075 -PotEng = -3961.5156 E_bond = 0.9620 E_angle = 3.0958 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.0076 -E_coul = 26947.5200 E_long = -31663.1009 Press = -239.5241 -Volume = 10937.9723 ----------------- Step 1570000 ----- CPU = 16849.6892 (sec) ---------------- -TotEng = -3287.2503 KinEng = 632.8271 Temp = 293.2326 -PotEng = -3920.0774 E_bond = 1.4786 E_angle = 3.5347 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.9993 -E_coul = 26990.0411 E_long = -31666.1310 Press = -372.8747 -Volume = 11296.0839 ----------------- Step 1575000 ----- CPU = 16905.7504 (sec) ---------------- -TotEng = -3297.7877 KinEng = 658.8329 Temp = 305.2829 -PotEng = -3956.6206 E_bond = 0.9368 E_angle = 5.8334 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.0491 -E_coul = 26977.6439 E_long = -31665.0837 Press = -1119.3879 -Volume = 11323.3439 ----------------- Step 1580000 ----- CPU = 16961.3847 (sec) ---------------- -TotEng = -3330.2836 KinEng = 651.0172 Temp = 301.6613 -PotEng = -3981.3009 E_bond = 1.0208 E_angle = 2.5019 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.0470 -E_coul = 26909.9009 E_long = -31663.7715 Press = 110.1050 -Volume = 11013.5522 ----------------- Step 1585000 ----- CPU = 17016.0730 (sec) ---------------- -TotEng = -3306.0829 KinEng = 646.9743 Temp = 299.7879 -PotEng = -3953.0571 E_bond = 1.5867 E_angle = 0.9410 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.0352 -E_coul = 26937.5222 E_long = -31663.1423 Press = 90.8900 -Volume = 11166.6774 ----------------- Step 1590000 ----- CPU = 17071.1185 (sec) ---------------- -TotEng = -3322.4842 KinEng = 644.6339 Temp = 298.7035 -PotEng = -3967.1181 E_bond = 0.8192 E_angle = 1.9073 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.0923 -E_coul = 26980.6245 E_long = -31664.5614 Press = -709.6235 -Volume = 10820.9381 ----------------- Step 1595000 ----- CPU = 17128.7214 (sec) ---------------- -TotEng = -3292.5163 KinEng = 685.3578 Temp = 317.5737 -PotEng = -3977.8741 E_bond = 0.6225 E_angle = 3.2336 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.3847 -E_coul = 26927.7336 E_long = -31664.8484 Press = 29.0158 -Volume = 11027.1674 -adapt lambda = 0.2 q1 = -0.048 q2 = 0.012 ----------------- Step 1600000 ----- CPU = 17182.6654 (sec) ---------------- -TotEng = -3290.4637 KinEng = 634.2837 Temp = 293.9075 -PotEng = -3924.7474 E_bond = 1.9891 E_angle = 1.8368 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.7487 -E_coul = 26993.9760 E_long = -31662.2980 Press = -297.3337 -Volume = 10931.4404 ----------------- Step 1605000 ----- CPU = 17234.4180 (sec) ---------------- -TotEng = -3328.5334 KinEng = 640.8239 Temp = 296.9380 -PotEng = -3969.3573 E_bond = 0.3304 E_angle = 5.0153 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.2939 -E_coul = 26941.8093 E_long = -31662.8062 Press = -57.2380 -Volume = 10992.2369 ----------------- Step 1610000 ----- CPU = 17285.4185 (sec) ---------------- -TotEng = -3289.6862 KinEng = 650.8662 Temp = 301.5913 -PotEng = -3940.5523 E_bond = 1.2119 E_angle = 0.8817 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.2663 -E_coul = 27016.6995 E_long = -31665.6118 Press = -932.3968 -Volume = 11229.2344 ----------------- Step 1615000 ----- CPU = 17336.7045 (sec) ---------------- -TotEng = -3324.6047 KinEng = 669.8124 Temp = 310.3704 -PotEng = -3994.4171 E_bond = 1.5388 E_angle = 2.5827 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 815.8599 -E_coul = 26850.4415 E_long = -31664.8400 Press = 690.3466 -Volume = 10903.4134 ----------------- Step 1620000 ----- CPU = 17387.1115 (sec) ---------------- -TotEng = -3311.1984 KinEng = 634.6972 Temp = 294.0991 -PotEng = -3945.8956 E_bond = 0.8101 E_angle = 2.6561 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 809.0229 -E_coul = 26905.9721 E_long = -31664.3568 Press = 1527.6077 -Volume = 10871.4407 ----------------- Step 1625000 ----- CPU = 17443.4440 (sec) ---------------- -TotEng = -3296.2127 KinEng = 629.0802 Temp = 291.4964 -PotEng = -3925.2929 E_bond = 0.6814 E_angle = 2.5645 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 802.4063 -E_coul = 26932.8542 E_long = -31663.7994 Press = 1306.4072 -Volume = 10857.4500 ----------------- Step 1630000 ----- CPU = 17498.9193 (sec) ---------------- -TotEng = -3325.0284 KinEng = 647.1653 Temp = 299.8765 -PotEng = -3972.1937 E_bond = 0.9159 E_angle = 1.4890 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.2605 -E_coul = 26971.7651 E_long = -31665.6241 Press = -617.0596 -Volume = 10958.6255 ----------------- Step 1635000 ----- CPU = 17553.7262 (sec) ---------------- -TotEng = -3321.5603 KinEng = 662.4284 Temp = 306.9489 -PotEng = -3983.9887 E_bond = 1.7857 E_angle = 3.2420 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.7471 -E_coul = 26911.3999 E_long = -31667.1634 Press = 450.4350 -Volume = 10942.0239 ----------------- Step 1640000 ----- CPU = 17608.9406 (sec) ---------------- -TotEng = -3347.9858 KinEng = 618.9742 Temp = 286.8135 -PotEng = -3966.9600 E_bond = 0.8667 E_angle = 3.5958 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.1756 -E_coul = 26967.6815 E_long = -31665.2796 Press = -806.7720 -Volume = 11085.0660 ----------------- Step 1645000 ----- CPU = 17665.3691 (sec) ---------------- -TotEng = -3376.7364 KinEng = 637.7885 Temp = 295.5315 -PotEng = -4014.5250 E_bond = 0.8495 E_angle = 1.3631 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 813.9390 -E_coul = 26835.2349 E_long = -31665.9115 Press = 720.2862 -Volume = 10947.5280 ----------------- Step 1650000 ----- CPU = 17719.6705 (sec) ---------------- -TotEng = -3293.4669 KinEng = 660.7421 Temp = 306.1675 -PotEng = -3954.2090 E_bond = 0.7517 E_angle = 2.1794 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.2438 -E_coul = 26942.4515 E_long = -31662.8355 Press = 143.5960 -Volume = 11026.1928 ----------------- Step 1655000 ----- CPU = 17774.7362 (sec) ---------------- -TotEng = -3311.3092 KinEng = 639.7708 Temp = 296.4500 -PotEng = -3951.0800 E_bond = 0.3310 E_angle = 3.5923 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.2332 -E_coul = 26967.5536 E_long = -31664.7900 Press = 24.6095 -Volume = 10853.3628 ----------------- Step 1660000 ----- CPU = 17830.0209 (sec) ---------------- -TotEng = -3320.3599 KinEng = 671.0745 Temp = 310.9553 -PotEng = -3991.4344 E_bond = 0.6234 E_angle = 3.6471 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.8659 -E_coul = 26885.3852 E_long = -31663.9560 Press = 479.9177 -Volume = 11041.4126 ----------------- Step 1665000 ----- CPU = 17885.4844 (sec) ---------------- -TotEng = -3358.7583 KinEng = 623.9912 Temp = 289.1383 -PotEng = -3982.7495 E_bond = 0.6055 E_angle = 3.7835 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 818.9579 -E_coul = 26860.0023 E_long = -31666.0987 Press = 1113.2484 -Volume = 11003.4941 ----------------- Step 1670000 ----- CPU = 17940.0632 (sec) ---------------- -TotEng = -3234.9223 KinEng = 654.5953 Temp = 303.3193 -PotEng = -3889.5175 E_bond = 2.0997 E_angle = 0.8405 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.5734 -E_coul = 27030.6653 E_long = -31656.6964 Press = -257.7265 -Volume = 11295.5669 ----------------- Step 1675000 ----- CPU = 17995.7530 (sec) ---------------- -TotEng = -3303.5668 KinEng = 651.8746 Temp = 302.0586 -PotEng = -3955.4413 E_bond = 2.2339 E_angle = 2.5119 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.5430 -E_coul = 26963.5469 E_long = -31661.2771 Press = -191.0139 -Volume = 11029.0397 ----------------- Step 1680000 ----- CPU = 18051.7053 (sec) ---------------- -TotEng = -3287.7730 KinEng = 630.9716 Temp = 292.3728 -PotEng = -3918.7446 E_bond = 3.4109 E_angle = 2.3983 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 809.4503 -E_coul = 26930.0554 E_long = -31664.0595 Press = 2013.9867 -Volume = 10838.3954 ----------------- Step 1685000 ----- CPU = 18106.6415 (sec) ---------------- -TotEng = -3328.2469 KinEng = 592.6480 Temp = 274.6148 -PotEng = -3920.8950 E_bond = 0.3555 E_angle = 1.3324 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 687.5080 -E_coul = 27052.1942 E_long = -31662.2851 Press = -1395.5974 -Volume = 11248.5421 ----------------- Step 1690000 ----- CPU = 18161.9247 (sec) ---------------- -TotEng = -3302.2294 KinEng = 647.8491 Temp = 300.1933 -PotEng = -3950.0785 E_bond = 0.4839 E_angle = 3.6498 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.9586 -E_coul = 26942.6955 E_long = -31663.8663 Press = 718.8414 -Volume = 10880.2023 ----------------- Step 1695000 ----- CPU = 18219.1067 (sec) ---------------- -TotEng = -3361.7582 KinEng = 635.3362 Temp = 294.3952 -PotEng = -3997.0944 E_bond = 1.2211 E_angle = 3.7275 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.1210 -E_coul = 26905.7419 E_long = -31666.9059 Press = 91.8398 -Volume = 10962.3521 -adapt lambda = 0.15 q1 = -0.036 q2 = 0.009 ----------------- Step 1700000 ----- CPU = 18275.8316 (sec) ---------------- -TotEng = -3277.5405 KinEng = 659.1624 Temp = 305.4355 -PotEng = -3936.7029 E_bond = 1.4642 E_angle = 2.0274 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.0452 -E_coul = 26976.0090 E_long = -31663.2487 Press = 57.5246 -Volume = 11077.0291 ----------------- Step 1705000 ----- CPU = 18326.3711 (sec) ---------------- -TotEng = -3307.5420 KinEng = 642.4672 Temp = 297.6995 -PotEng = -3950.0091 E_bond = 2.0526 E_angle = 4.9705 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.8434 -E_coul = 26928.3539 E_long = -31663.2296 Press = 644.4847 -Volume = 10843.6433 ----------------- Step 1710000 ----- CPU = 18378.4800 (sec) ---------------- -TotEng = -3266.8077 KinEng = 667.9708 Temp = 309.5171 -PotEng = -3934.7785 E_bond = 1.6730 E_angle = 4.5532 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.7790 -E_coul = 26938.9490 E_long = -31662.7327 Press = 988.2583 -Volume = 10938.9740 ----------------- Step 1715000 ----- CPU = 18432.1698 (sec) ---------------- -TotEng = -3358.1590 KinEng = 627.4566 Temp = 290.7440 -PotEng = -3985.6155 E_bond = 1.7912 E_angle = 2.0000 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.5083 -E_coul = 26916.8869 E_long = -31663.8018 Press = -150.1011 -Volume = 11076.7667 ----------------- Step 1720000 ----- CPU = 18485.0732 (sec) ---------------- -TotEng = -3247.7920 KinEng = 636.1546 Temp = 294.7744 -PotEng = -3883.9466 E_bond = 0.8257 E_angle = 3.7628 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.1865 -E_coul = 27076.0780 E_long = -31661.7996 Press = -314.9070 -Volume = 10818.0274 ----------------- Step 1725000 ----- CPU = 18540.8352 (sec) ---------------- -TotEng = -3258.3019 KinEng = 651.7383 Temp = 301.9954 -PotEng = -3910.0402 E_bond = 0.8936 E_angle = 4.7888 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.0479 -E_coul = 26989.6816 E_long = -31664.4521 Press = 276.9756 -Volume = 11148.6571 ----------------- Step 1730000 ----- CPU = 18594.0788 (sec) ---------------- -TotEng = -3339.7281 KinEng = 664.2647 Temp = 307.7998 -PotEng = -4003.9928 E_bond = 0.2385 E_angle = 1.5724 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.4309 -E_coul = 26936.3752 E_long = -31663.6098 Press = -1432.4207 -Volume = 11286.0652 ----------------- Step 1735000 ----- CPU = 18642.1108 (sec) ---------------- -TotEng = -3274.2206 KinEng = 640.8496 Temp = 296.9499 -PotEng = -3915.0701 E_bond = 0.8082 E_angle = 3.2068 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.2451 -E_coul = 26991.8409 E_long = -31665.1712 Press = 198.7401 -Volume = 10982.0429 ----------------- Step 1740000 ----- CPU = 18697.4889 (sec) ---------------- -TotEng = -3331.7232 KinEng = 622.7018 Temp = 288.5408 -PotEng = -3954.4249 E_bond = 0.3747 E_angle = 2.1465 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.6533 -E_coul = 26947.9213 E_long = -31661.5206 Press = -93.4941 -Volume = 10957.2960 ----------------- Step 1745000 ----- CPU = 18753.2244 (sec) ---------------- -TotEng = -3336.1574 KinEng = 671.8283 Temp = 311.3045 -PotEng = -4007.9858 E_bond = 0.9288 E_angle = 2.5118 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.2903 -E_coul = 26867.0439 E_long = -31667.7605 Press = 803.8872 -Volume = 10748.3336 ----------------- Step 1750000 ----- CPU = 18809.9417 (sec) ---------------- -TotEng = -3317.2650 KinEng = 635.3450 Temp = 294.3993 -PotEng = -3952.6100 E_bond = 0.1355 E_angle = 4.1939 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.5416 -E_coul = 26955.4265 E_long = -31663.9074 Press = 31.9096 -Volume = 11004.7944 ----------------- Step 1755000 ----- CPU = 18866.2806 (sec) ---------------- -TotEng = -3317.1888 KinEng = 633.7715 Temp = 293.6702 -PotEng = -3950.9603 E_bond = 1.0832 E_angle = 3.0166 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.2007 -E_coul = 26997.7788 E_long = -31666.0397 Press = -1006.8247 -Volume = 11012.8662 ----------------- Step 1760000 ----- CPU = 18921.7206 (sec) ---------------- -TotEng = -3366.1988 KinEng = 644.0693 Temp = 298.4419 -PotEng = -4010.2681 E_bond = 1.0172 E_angle = 4.9818 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.9737 -E_coul = 26879.3461 E_long = -31661.5869 Press = -130.1822 -Volume = 10911.0315 ----------------- Step 1765000 ----- CPU = 18977.1279 (sec) ---------------- -TotEng = -3381.1667 KinEng = 628.8473 Temp = 291.3884 -PotEng = -4010.0140 E_bond = 1.4546 E_angle = 1.9153 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.1327 -E_coul = 26896.4458 E_long = -31665.9623 Press = -412.7580 -Volume = 10909.5183 ----------------- Step 1770000 ----- CPU = 19034.6202 (sec) ---------------- -TotEng = -3375.7017 KinEng = 598.1114 Temp = 277.1464 -PotEng = -3973.8131 E_bond = 1.5070 E_angle = 2.2778 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.5833 -E_coul = 26913.3820 E_long = -31665.5632 Press = 310.6086 -Volume = 10854.8593 ----------------- Step 1775000 ----- CPU = 19091.4896 (sec) ---------------- -TotEng = -3317.7968 KinEng = 657.7611 Temp = 304.7862 -PotEng = -3975.5579 E_bond = 0.2594 E_angle = 2.8698 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.0395 -E_coul = 26976.7176 E_long = -31665.4442 Press = -829.2568 -Volume = 10970.4027 ----------------- Step 1780000 ----- CPU = 19147.2586 (sec) ---------------- -TotEng = -3299.9412 KinEng = 668.6730 Temp = 309.8425 -PotEng = -3968.6143 E_bond = 1.9034 E_angle = 2.9472 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.3569 -E_coul = 26963.5719 E_long = -31664.3936 Press = -95.6780 -Volume = 10786.0129 ----------------- Step 1785000 ----- CPU = 19201.6829 (sec) ---------------- -TotEng = -3356.1235 KinEng = 608.0803 Temp = 281.7657 -PotEng = -3964.2038 E_bond = 1.6199 E_angle = 2.6177 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.7674 -E_coul = 26930.7821 E_long = -31666.9909 Press = 633.3085 -Volume = 10813.3087 ----------------- Step 1790000 ----- CPU = 19256.4894 (sec) ---------------- -TotEng = -3325.1725 KinEng = 641.3761 Temp = 297.1939 -PotEng = -3966.5486 E_bond = 0.3661 E_angle = 1.7040 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.9999 -E_coul = 26949.1124 E_long = -31660.7309 Press = 25.9161 -Volume = 10675.3364 ----------------- Step 1795000 ----- CPU = 19311.8342 (sec) ---------------- -TotEng = -3345.7824 KinEng = 635.2117 Temp = 294.3375 -PotEng = -3980.9942 E_bond = 0.8066 E_angle = 1.8357 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.5413 -E_coul = 26917.7261 E_long = -31666.9038 Press = 505.6751 -Volume = 10734.3636 -adapt lambda = 0.1 q1 = -0.024 q2 = 0.006 ----------------- Step 1800000 ----- CPU = 19367.9631 (sec) ---------------- -TotEng = -3306.0640 KinEng = 647.5910 Temp = 300.0737 -PotEng = -3953.6550 E_bond = 0.3161 E_angle = 0.5921 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.4484 -E_coul = 26963.2377 E_long = -31663.2492 Press = -543.3128 -Volume = 11249.4872 ----------------- Step 1805000 ----- CPU = 19418.5973 (sec) ---------------- -TotEng = -3379.5686 KinEng = 642.3619 Temp = 297.6507 -PotEng = -4021.9305 E_bond = 0.3774 E_angle = 3.6428 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 817.2374 -E_coul = 26823.9208 E_long = -31667.1090 Press = 845.6310 -Volume = 10868.0649 ----------------- Step 1810000 ----- CPU = 19470.5115 (sec) ---------------- -TotEng = -3375.5355 KinEng = 661.3615 Temp = 306.4545 -PotEng = -4036.8970 E_bond = 0.4001 E_angle = 2.6194 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 815.3208 -E_coul = 26808.0705 E_long = -31663.3078 Press = 1197.8668 -Volume = 10714.4454 ----------------- Step 1815000 ----- CPU = 19522.1981 (sec) ---------------- -TotEng = -3289.9615 KinEng = 624.9948 Temp = 289.6033 -PotEng = -3914.9563 E_bond = 1.1846 E_angle = 2.9408 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.5218 -E_coul = 27000.9648 E_long = -31664.5683 Press = -29.1940 -Volume = 11003.0792 ----------------- Step 1820000 ----- CPU = 19572.3529 (sec) ---------------- -TotEng = -3296.9942 KinEng = 649.4757 Temp = 300.9470 -PotEng = -3946.4699 E_bond = 0.5780 E_angle = 1.9238 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.7797 -E_coul = 26953.5790 E_long = -31663.3304 Press = 542.7022 -Volume = 10913.1981 ----------------- Step 1825000 ----- CPU = 19628.2913 (sec) ---------------- -TotEng = -3299.0200 KinEng = 639.1004 Temp = 296.1394 -PotEng = -3938.1205 E_bond = 1.0838 E_angle = 3.9874 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.5791 -E_coul = 26948.2272 E_long = -31663.9979 Press = 379.8963 -Volume = 11031.4476 ----------------- Step 1830000 ----- CPU = 19684.3087 (sec) ---------------- -TotEng = -3228.6574 KinEng = 649.2485 Temp = 300.8417 -PotEng = -3877.9059 E_bond = 0.5107 E_angle = 4.5122 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.6647 -E_coul = 27057.7189 E_long = -31665.3124 Press = 264.8675 -Volume = 10931.5607 ----------------- Step 1835000 ----- CPU = 19740.4983 (sec) ---------------- -TotEng = -3248.4805 KinEng = 666.8662 Temp = 309.0052 -PotEng = -3915.3467 E_bond = 1.8159 E_angle = 1.4881 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.5027 -E_coul = 27016.8834 E_long = -31664.0368 Press = -339.7849 -Volume = 11163.0547 ----------------- Step 1840000 ----- CPU = 19794.4049 (sec) ---------------- -TotEng = -3217.3798 KinEng = 658.8960 Temp = 305.3121 -PotEng = -3876.2758 E_bond = 1.3104 E_angle = 3.9732 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.5679 -E_coul = 27061.0144 E_long = -31662.1416 Press = 161.3510 -Volume = 10876.8239 ----------------- Step 1845000 ----- CPU = 19850.3772 (sec) ---------------- -TotEng = -3303.4333 KinEng = 653.8165 Temp = 302.9584 -PotEng = -3957.2498 E_bond = 0.4361 E_angle = 3.7826 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.8849 -E_coul = 26983.3556 E_long = -31664.7089 Press = -151.3585 -Volume = 10836.9030 ----------------- Step 1850000 ----- CPU = 19903.6545 (sec) ---------------- -TotEng = -3320.8708 KinEng = 649.1417 Temp = 300.7922 -PotEng = -3970.0125 E_bond = 0.3916 E_angle = 4.0102 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.8166 -E_coul = 26934.5095 E_long = -31662.7403 Press = -261.2857 -Volume = 11197.0008 ----------------- Step 1855000 ----- CPU = 19959.6812 (sec) ---------------- -TotEng = -3316.5180 KinEng = 658.6286 Temp = 305.1882 -PotEng = -3975.1466 E_bond = 1.3811 E_angle = 4.1312 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.6905 -E_coul = 26928.4278 E_long = -31664.7773 Press = 457.7984 -Volume = 10739.1705 ----------------- Step 1860000 ----- CPU = 20016.0693 (sec) ---------------- -TotEng = -3328.4550 KinEng = 628.9934 Temp = 291.4561 -PotEng = -3957.4484 E_bond = 1.3900 E_angle = 0.3459 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.5963 -E_coul = 26981.8034 E_long = -31661.5840 Press = -462.5291 -Volume = 10905.0638 ----------------- Step 1865000 ----- CPU = 20071.4524 (sec) ---------------- -TotEng = -3305.4749 KinEng = 649.4227 Temp = 300.9224 -PotEng = -3954.8976 E_bond = 0.8755 E_angle = 3.8434 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.1944 -E_coul = 26953.6980 E_long = -31665.5090 Press = 312.4622 -Volume = 10868.5436 ----------------- Step 1870000 ----- CPU = 20121.7689 (sec) ---------------- -TotEng = -3223.0816 KinEng = 640.3838 Temp = 296.7341 -PotEng = -3863.4655 E_bond = 0.7833 E_angle = 2.9198 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 666.9942 -E_coul = 27129.1471 E_long = -31663.3099 Press = -1012.4376 -Volume = 11020.1071 ----------------- Step 1875000 ----- CPU = 20176.6991 (sec) ---------------- -TotEng = -3258.3752 KinEng = 666.1463 Temp = 308.6717 -PotEng = -3924.5216 E_bond = 1.0534 E_angle = 5.0131 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.3630 -E_coul = 27011.3262 E_long = -31659.2773 Press = -669.7139 -Volume = 11064.4089 ----------------- Step 1880000 ----- CPU = 20232.7508 (sec) ---------------- -TotEng = -3321.3635 KinEng = 645.6168 Temp = 299.1589 -PotEng = -3966.9803 E_bond = 1.4878 E_angle = 3.7574 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.4190 -E_coul = 26946.8675 E_long = -31665.5120 Press = -2.9620 -Volume = 11000.5658 ----------------- Step 1885000 ----- CPU = 20290.1364 (sec) ---------------- -TotEng = -3287.2327 KinEng = 640.6946 Temp = 296.8781 -PotEng = -3927.9272 E_bond = 1.1125 E_angle = 4.3211 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 826.4972 -E_coul = 26904.4578 E_long = -31664.3159 Press = 1444.3865 -Volume = 10950.5403 ----------------- Step 1890000 ----- CPU = 20346.8542 (sec) ---------------- -TotEng = -3379.1208 KinEng = 648.4104 Temp = 300.4534 -PotEng = -4027.5312 E_bond = 0.6097 E_angle = 2.8556 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.4050 -E_coul = 26945.6053 E_long = -31666.0067 Press = -1262.0361 -Volume = 10593.2926 ----------------- Step 1895000 ----- CPU = 20395.1658 (sec) ---------------- -TotEng = -3333.3206 KinEng = 655.4596 Temp = 303.7198 -PotEng = -3988.7803 E_bond = 0.5395 E_angle = 4.4535 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.1324 -E_coul = 26926.7066 E_long = -31664.6122 Press = -250.3400 -Volume = 10779.0175 -adapt lambda = 0.05 q1 = -0.012 q2 = 0.003 ----------------- Step 1900000 ----- CPU = 20442.1735 (sec) ---------------- -TotEng = -3342.1276 KinEng = 605.2832 Temp = 280.4696 -PotEng = -3947.4108 E_bond = 1.2204 E_angle = 5.0066 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 822.2691 -E_coul = 26887.8379 E_long = -31663.7449 Press = 1524.3238 -Volume = 10842.7961 ----------------- Step 1905000 ----- CPU = 20487.6569 (sec) ---------------- -TotEng = -3263.8352 KinEng = 659.7057 Temp = 305.6873 -PotEng = -3923.5408 E_bond = 0.4352 E_angle = 4.0497 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.2896 -E_coul = 26983.9643 E_long = -31662.2796 Press = 605.4643 -Volume = 10757.6605 ----------------- Step 1910000 ----- CPU = 20534.5276 (sec) ---------------- -TotEng = -3278.4378 KinEng = 652.4514 Temp = 302.3259 -PotEng = -3930.8893 E_bond = 0.6387 E_angle = 5.6283 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.8375 -E_coul = 26969.6103 E_long = -31663.6041 Press = 630.4573 -Volume = 10840.6821 ----------------- Step 1915000 ----- CPU = 20580.5646 (sec) ---------------- -TotEng = -3343.4429 KinEng = 656.9776 Temp = 304.4232 -PotEng = -4000.4206 E_bond = 0.5653 E_angle = 4.7397 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.6075 -E_coul = 26867.8587 E_long = -31664.1918 Press = 206.1717 -Volume = 10921.4460 ----------------- Step 1920000 ----- CPU = 20627.7005 (sec) ---------------- -TotEng = -3325.5846 KinEng = 654.9902 Temp = 303.5023 -PotEng = -3980.5748 E_bond = 2.5867 E_angle = 2.2154 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.6387 -E_coul = 26944.6894 E_long = -31659.7050 Press = -935.2154 -Volume = 10962.6179 ----------------- Step 1925000 ----- CPU = 20679.2824 (sec) ---------------- -TotEng = -3361.2441 KinEng = 610.5524 Temp = 282.9111 -PotEng = -3971.7965 E_bond = 1.6878 E_angle = 1.9786 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.3554 -E_coul = 26923.9847 E_long = -31665.8030 Press = 41.6015 -Volume = 11008.1245 ----------------- Step 1930000 ----- CPU = 20734.2436 (sec) ---------------- -TotEng = -3264.4805 KinEng = 649.0246 Temp = 300.7380 -PotEng = -3913.5051 E_bond = 2.0256 E_angle = 4.3985 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.7447 -E_coul = 27022.2198 E_long = -31665.8937 Press = 76.4740 -Volume = 10883.8729 ----------------- Step 1935000 ----- CPU = 20789.5700 (sec) ---------------- -TotEng = -3335.1813 KinEng = 626.1095 Temp = 290.1198 -PotEng = -3961.2908 E_bond = 2.0371 E_angle = 1.5029 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.0927 -E_coul = 26945.3669 E_long = -31665.2903 Press = -213.0496 -Volume = 11009.2569 ----------------- Step 1940000 ----- CPU = 20845.5176 (sec) ---------------- -TotEng = -3364.2681 KinEng = 604.9479 Temp = 280.3142 -PotEng = -3969.2160 E_bond = 0.6206 E_angle = 4.4551 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.4234 -E_coul = 26912.9664 E_long = -31664.6816 Press = 356.2305 -Volume = 10945.4759 ----------------- Step 1945000 ----- CPU = 20900.1256 (sec) ---------------- -TotEng = -3263.3773 KinEng = 677.7307 Temp = 314.0395 -PotEng = -3941.1080 E_bond = 0.8449 E_angle = 3.6282 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 686.8720 -E_coul = 27033.2333 E_long = -31665.6864 Press = -724.8834 -Volume = 10955.2074 ----------------- Step 1950000 ----- CPU = 20957.1828 (sec) ---------------- -TotEng = -3310.7685 KinEng = 641.2021 Temp = 297.1133 -PotEng = -3951.9706 E_bond = 1.4312 E_angle = 0.8353 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.9138 -E_coul = 27008.4309 E_long = -31662.5817 Press = -1124.8593 -Volume = 11007.5408 ----------------- Step 1955000 ----- CPU = 21012.6710 (sec) ---------------- -TotEng = -3322.0777 KinEng = 668.3289 Temp = 309.6830 -PotEng = -3990.4066 E_bond = 0.7167 E_angle = 4.7117 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.5990 -E_coul = 26876.9239 E_long = -31663.3579 Press = 612.5248 -Volume = 10967.9098 ----------------- Step 1960000 ----- CPU = 21068.0071 (sec) ---------------- -TotEng = -3309.2113 KinEng = 656.1540 Temp = 304.0416 -PotEng = -3965.3653 E_bond = 1.0790 E_angle = 1.1433 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.6968 -E_coul = 26924.3268 E_long = -31663.6113 Press = 172.1668 -Volume = 11090.8842 ----------------- Step 1965000 ----- CPU = 21124.2218 (sec) ---------------- -TotEng = -3286.0807 KinEng = 681.2442 Temp = 315.6676 -PotEng = -3967.3250 E_bond = 1.1179 E_angle = 2.3449 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.7612 -E_coul = 26926.5623 E_long = -31665.1112 Press = 860.9468 -Volume = 10542.8407 ----------------- Step 1970000 ----- CPU = 21179.8181 (sec) ---------------- -TotEng = -3201.5711 KinEng = 674.6630 Temp = 312.6180 -PotEng = -3876.2341 E_bond = 0.3835 E_angle = 3.7961 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.4928 -E_coul = 27053.3884 E_long = -31660.2949 Press = -34.4229 -Volume = 11028.3727 ----------------- Step 1975000 ----- CPU = 21234.1850 (sec) ---------------- -TotEng = -3341.2522 KinEng = 620.8443 Temp = 287.6801 -PotEng = -3962.0965 E_bond = 0.4086 E_angle = 3.3545 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.6069 -E_coul = 26981.5227 E_long = -31661.9892 Press = -786.5663 -Volume = 10967.9502 ----------------- Step 1980000 ----- CPU = 21288.5632 (sec) ---------------- -TotEng = -3356.9101 KinEng = 653.1698 Temp = 302.6588 -PotEng = -4010.0799 E_bond = 2.7772 E_angle = 1.4362 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.8995 -E_coul = 26884.4380 E_long = -31667.6308 Press = -416.6091 -Volume = 11050.0587 ----------------- Step 1985000 ----- CPU = 21338.2313 (sec) ---------------- -TotEng = -3357.1642 KinEng = 647.9748 Temp = 300.2515 -PotEng = -4005.1389 E_bond = 1.4281 E_angle = 3.3403 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.7547 -E_coul = 26893.4688 E_long = -31665.1309 Press = 186.5038 -Volume = 10707.2452 ----------------- Step 1990000 ----- CPU = 21388.8295 (sec) ---------------- -TotEng = -3380.8066 KinEng = 627.8377 Temp = 290.9206 -PotEng = -4008.6443 E_bond = 0.7221 E_angle = 3.1707 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.9034 -E_coul = 26919.1039 E_long = -31665.5444 Press = -1068.4474 -Volume = 11026.7485 ----------------- Step 1995000 ----- CPU = 21441.6154 (sec) ---------------- -TotEng = -3329.7316 KinEng = 637.6888 Temp = 295.4853 -PotEng = -3967.4204 E_bond = 1.1799 E_angle = 2.0628 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.8259 -E_coul = 26970.1476 E_long = -31664.6365 Press = -224.8194 -Volume = 10812.1309 -adapt lambda = 0 q1 = -0 q2 = 0 ----------------- Step 2000000 ----- CPU = 21496.8871 (sec) ---------------- -TotEng = -3336.7667 KinEng = 618.0878 Temp = 286.4028 -PotEng = -3954.8545 E_bond = 1.0415 E_angle = 2.3742 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.4424 -E_coul = 26935.2999 E_long = -31666.0124 Press = -137.5629 -Volume = 11143.2691 -Loop time of 21496.9 on 8 procs for 2000000 steps with 1085 atoms +Per MPI rank memory allocation (min/avg/max) = 12.16 | 12.17 | 12.18 Mbytes +Step TotEng KinEng PotEng E_vdwl E_coul E_long Temp Press Density v_lambda v_q1 v_q2 + 0 -3294.6922 648.37071 -3943.0629 689.04498 27082.786 -31717.062 300.435 -1136.6197 0.98149922 1 -0.24 0.06 + 5000 -3300.0855 688.75259 -3988.8381 720.09187 27007.194 -31718.806 319.14672 -490.2005 0.99596885 0.9975 -0.2394 0.05985 + 10000 -3331.4444 652.57047 -3984.0149 770.13024 26964.178 -31720.156 302.38103 608.19798 0.9867963 0.995 -0.2388 0.0597 + 15000 -3317.9366 623.85905 -3941.7956 734.96511 27038.729 -31718.813 289.07705 -68.894551 0.99620066 0.9925 -0.2382 0.05955 + 20000 -3356.5017 622.48112 -3978.9828 791.34687 26946.421 -31718.414 288.43856 347.88492 0.95690123 0.99 -0.2376 0.0594 + 25000 -3308.6241 637.21901 -3945.8432 701.68867 27069.809 -31719.744 295.26764 -576.40592 0.97808938 0.9875 -0.237 0.05925 + 30000 -3268.9616 646.30182 -3915.2635 692.86607 27107.067 -31719.486 299.47633 -627.1163 0.98270296 0.985 -0.2364 0.0591 + 35000 -3353.5791 627.44774 -3981.0268 715.64502 27018.484 -31720.596 290.73993 -671.96581 0.97562727 0.9825 -0.2358 0.05895 + 40000 -3366.3894 615.13583 -3981.5252 739.84021 26993.162 -31717.781 285.03498 71.956237 1.0028711 0.98 -0.2352 0.0588 + 45000 -3278.7772 653.03561 -3931.8128 728.3238 27058.386 -31720.847 302.59657 -204.57499 0.98355616 0.9775 -0.2346 0.05865 + 50000 -3328.0409 652.01796 -3980.0589 735.50885 26999.996 -31717.026 302.12502 -147.36813 0.99832388 0.975 -0.234 0.0585 + 55000 -3320.7332 634.51016 -3955.2434 733.31216 27030.192 -31720.582 294.01245 -214.13289 0.97804272 0.9725 -0.2334 0.05835 + 60000 -3265.0127 649.66719 -3914.6799 717.71007 27084.95 -31719.395 301.03574 -275.84112 0.97721238 0.97 -0.2328 0.0582 + 65000 -3296.9453 667.09895 -3964.0443 713.15355 27038.116 -31717.446 309.11308 -775.40143 0.9596487 0.9675 -0.2322 0.05805 + 70000 -3326.8176 610.1396 -3936.9572 759.12327 27019.426 -31720.267 282.71988 386.9984 0.9805237 0.965 -0.2316 0.0579 + 75000 -3295.6213 619.43931 -3915.0606 744.41867 27057.616 -31720.379 287.02908 160.31549 0.96526127 0.9625 -0.231 0.05775 + 80000 -3319.0003 642.16787 -3961.1682 698.26556 27056.473 -31718.957 297.56079 -812.57812 0.97915775 0.96 -0.2304 0.0576 + 85000 -3275.3452 671.73859 -3947.0838 734.53053 27033.862 -31718.806 311.26295 555.74464 1.0247379 0.9575 -0.2298 0.05745 + 90000 -3353.1322 603.88322 -3957.0155 762.05179 26995.621 -31717.378 279.82086 84.455754 0.97122429 0.955 -0.2292 0.0573 + 95000 -3310.0949 630.02684 -3940.1218 661.29743 27115.782 -31720.067 291.93501 -1117.7295 0.99837384 0.9525 -0.2286 0.05715 + 100000 -3287.7733 633.81565 -3921.5889 687.00844 27108.543 -31719.948 293.69063 -1082.8287 0.97122457 0.95 -0.228 0.057 + 105000 -3320.9973 642.25999 -3963.2573 771.15562 26984.002 -31720.37 297.60348 494.27724 0.97939567 0.9475 -0.2274 0.05685 + 110000 -3271.2503 682.46763 -3953.7179 717.72459 27040.506 -31715.648 316.23446 139.98334 1.0061057 0.945 -0.2268 0.0567 + 115000 -3230.6271 657.8128 -3888.4399 704.94943 27121.81 -31718.884 304.81017 -175.18562 0.98938679 0.9425 -0.2262 0.05655 + 120000 -3354.4761 646.55896 -4001.0351 737.80008 26979.08 -31719.117 299.59549 -687.78242 0.97356203 0.94 -0.2256 0.0564 + 125000 -3307.9326 651.94271 -3959.8753 767.93628 26986.225 -31715.772 302.09015 674.48659 0.99075217 0.9375 -0.225 0.05625 + 130000 -3252.6616 653.33949 -3906.0011 737.70688 27069.103 -31715.61 302.73737 61.502238 0.95074576 0.935 -0.2244 0.0561 + 135000 -3337.2068 624.11194 -3961.3188 726.10143 27027.534 -31718.691 289.19423 -399.06739 0.975193 0.9325 -0.2238 0.05595 + 140000 -3273.2993 650.03446 -3923.3337 722.58849 27068.141 -31718.93 301.20593 109.7555 1.0125164 0.93 -0.2232 0.0558 + 145000 -3361.1844 630.1629 -3991.3473 761.22674 26960.945 -31717.903 291.99806 98.529698 0.9842552 0.9275 -0.2226 0.05565 + 150000 -3397.6956 620.04439 -4017.74 769.23302 26927.291 -31716.976 287.30945 -4.6260994 0.98671248 0.925 -0.222 0.0555 + 155000 -3324.2698 633.84999 -3958.1198 762.57412 26996.897 -31721.318 293.70654 548.34435 0.98920982 0.9225 -0.2214 0.05535 + 160000 -3343.9484 643.52355 -3987.4719 759.58357 26968.943 -31717.703 298.18897 -14.622864 0.98634427 0.92 -0.2208 0.0552 + 165000 -3312.27 638.38126 -3950.6513 734.66797 27029.589 -31718.628 295.80619 -278.68476 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301.36332 -1038.4201 1.0011545 0.035 -0.0084 0.0021 + 1935000 -3236.5517 660.79742 -3897.3492 735.17944 27080.865 -31714.98 306.19315 447.84091 0.98014234 0.0325 -0.0078 0.00195 + 1940000 -3302.0749 666.44585 -3968.5207 714.39673 27032.752 -31716.425 308.81046 -473.87926 0.99447376 0.03 -0.0072 0.0018 + 1945000 -3289.2027 649.86308 -3939.0658 768.49924 27007.675 -31717.121 301.12651 762.21746 0.99009954 0.0275 -0.0066 0.00165 + 1950000 -3302.329 674.76941 -3977.0984 747.09562 26989.466 -31715.313 312.66734 54.832799 0.98726677 0.025 -0.006 0.0015 + 1955000 -3374.3031 630.83296 -4005.136 748.81361 26958.785 -31714.835 292.30855 -55.126833 1.0060118 0.0225 -0.0054 0.00135 + 1960000 -3310.8401 650.42767 -3961.2678 698.49943 27052.7 -31715.642 301.38813 -934.48079 0.99288724 0.02 -0.0048 0.0012 + 1965000 -3322.5064 642.37053 -3964.8769 716.05096 27034.95 -31717.88 297.6547 -665.83966 0.99509011 0.0175 -0.0042 0.00105 + 1970000 -3342.4338 651.08011 -3993.5139 736.17906 26984.325 -31715.44 301.69045 -270.5898 1.0014792 0.015 -0.0036 0.0009 + 1975000 -3214.2892 674.99303 -3889.2823 709.11194 27114.071 -31714.739 312.77096 -484.54747 0.97382166 0.0125 -0.003 0.00075 + 1980000 -3295.588 655.21711 -3950.8051 774.69267 26985.789 -31714.898 303.60741 87.748457 0.97621381 0.01 -0.0024 0.0006 + 1985000 -3294.657 629.82765 -3924.4846 768.55597 27021.837 -31717.283 291.84272 954.88617 1.0050703 0.0075 -0.0018 0.00045 + 1990000 -3257.912 660.54527 -3918.4573 722.75762 27072.838 -31716.199 306.07631 -423.44025 0.97598965 0.005 -0.0012 0.0003 + 1995000 -3329.3158 619.57927 -3948.8951 741.75692 27023.601 -31715.502 287.09393 82.743609 0.98909553 0.0025 -0.0006 0.00015 + 2000000 -3319.1334 640.84972 -3959.9831 743.80101 27008.342 -31715.397 296.95 -195.97682 0.9873309 0 -0 0 +Loop time of 14364.3 on 12 procs for 2000000 steps with 1085 atoms -Performance: 8.038 ns/day, 2.986 hours/ns, 93.037 timesteps/s -97.8% CPU use with 8 MPI tasks x 1 OpenMP threads +Performance: 12.030 ns/day, 1.995 hours/ns, 139.234 timesteps/s +97.0% CPU use with 12 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 14210 | 15784 | 17215 | 781.2 | 73.42 -Bond | 2.2478 | 2.6697 | 3.2134 | 18.0 | 0.01 -Kspace | 2374.7 | 3809.1 | 5381.5 |1592.6 | 17.72 -Neigh | 329.94 | 330.16 | 330.4 | 1.0 | 1.54 -Comm | 544.24 | 563.67 | 646.58 | 133.0 | 2.62 -Output | 0.096739 | 0.098015 | 0.10628 | 1.0 | 0.00 -Modify | 656.66 | 881.84 | 928.94 | 288.4 | 4.10 -Other | | 125.8 | | | 0.59 +Pair | 9160.5 | 9644 | 10300 | 337.6 | 67.14 +Bond | 1.9786 | 2.3327 | 2.6679 | 14.1 | 0.02 +Kspace | 2352.2 | 3005.6 | 3482.9 | 601.4 | 20.92 +Neigh | 203.66 | 204.21 | 204.86 | 2.5 | 1.42 +Comm | 558.29 | 619.37 | 646.39 | 129.0 | 4.31 +Output | 0.086027 | 0.087123 | 0.094828 | 0.8 | 0.00 +Modify | 612.7 | 688.57 | 844.5 | 339.7 | 4.79 +Other | | 200.1 | | | 1.39 -Nlocal: 135.625 ave 147 max 129 min -Histogram: 2 1 1 1 0 2 0 0 0 1 -Nghost: 4325.00 ave 4397 max 4285 min -Histogram: 2 1 0 2 1 1 0 0 0 1 -Neighs: 1.25000 ave 7 max 0 min -Histogram: 6 0 0 0 1 0 0 0 0 1 +Nlocal: 90.4167 ave 102 max 80 min +Histogram: 1 2 0 3 0 2 1 1 1 1 +Nghost: 3928.08 ave 3982 max 3886 min +Histogram: 2 1 2 1 1 1 2 0 0 2 +Neighs: 0.833333 ave 9 max 0 min +Histogram: 10 1 0 0 0 0 0 0 0 1 Total # of neighbors = 10 Ave neighs/atom = 0.0092165899 Ave special neighs/atom = 2.0092166 -Neighbor list builds = 80625 +Neighbor list builds = 80758 Dangerous builds = 0 # write_restart restart.*.lmp @@ -2795,13 +666,13 @@ System init for write_data ... PPPM initialization ... extracting TIP4P info from pair style using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339) - G vector (1/distance) = 0.2852746 + G vector (1/distance) = 0.28572351 grid = 15 15 15 stencil order = 5 - estimated absolute RMS force accuracy = 0.01479583 - estimated relative force accuracy = 4.4557202e-05 + estimated absolute RMS force accuracy = 0.014544301 + estimated relative force accuracy = 4.3799731e-05 using double precision FFTW3 - 3d grid and FFT values/proc = 2744 512 + 3d grid and FFT values/proc = 2352 450 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 @@ -2824,4 +695,4 @@ Neighbor list info ... pair build: half/bin/newton stencil: half/bin/3d/newton bin: standard -Total wall time: 6:12:48 +Total wall time: 4:10:34 From e26c9387ae982f2b9bf51782906104e706d27b8f Mon Sep 17 00:00:00 2001 From: Agilio Padua Date: Mon, 8 Mar 2021 15:58:18 +0100 Subject: [PATCH 104/249] Update fep examples CHhyd CH4-CF4 --- .../USER/fep/CH4-CF4/{README => README.md} | 41 +- examples/USER/fep/CH4-CF4/bar01/bar01.fep | 10002 ++++++++-------- examples/USER/fep/CH4-CF4/bar01/bar01.lmp | 5003 -------- examples/USER/fep/CH4-CF4/bar01/in.bar01.lmp | 28 +- examples/USER/fep/CH4-CF4/bar01/log.lammps | 1786 ++- examples/USER/fep/CH4-CF4/bar10/bar10.fep | 10002 ++++++++-------- examples/USER/fep/CH4-CF4/bar10/bar10.lmp | 5003 -------- examples/USER/fep/CH4-CF4/bar10/in.bar10.lmp | 38 +- examples/USER/fep/CH4-CF4/bar10/log.lammps | 1794 ++- examples/USER/fep/CH4-CF4/fep01/fep01.fep | 22 + examples/USER/fep/CH4-CF4/fep01/in.fep01.lmp | 27 +- examples/USER/fep/CH4-CF4/fep01/log.lammps | 2484 ++++ examples/USER/fep/CH4-CF4/fep10/fep10.fep | 22 + examples/USER/fep/CH4-CF4/fep10/in.fep10.lmp | 27 +- examples/USER/fep/CH4-CF4/fep10/log.lammps | 2484 ++++ .../USER/fep/CH4hyd/{README => README.md} | 27 +- examples/USER/fep/README | 4 +- 17 files changed, 16694 insertions(+), 22100 deletions(-) rename examples/USER/fep/CH4-CF4/{README => README.md} (57%) delete mode 100644 examples/USER/fep/CH4-CF4/bar01/bar01.lmp delete mode 100644 examples/USER/fep/CH4-CF4/bar10/bar10.lmp create mode 100644 examples/USER/fep/CH4-CF4/fep01/fep01.fep create mode 100644 examples/USER/fep/CH4-CF4/fep01/log.lammps create mode 100644 examples/USER/fep/CH4-CF4/fep10/fep10.fep create mode 100644 examples/USER/fep/CH4-CF4/fep10/log.lammps rename examples/USER/fep/CH4hyd/{README => README.md} (73%) diff --git a/examples/USER/fep/CH4-CF4/README b/examples/USER/fep/CH4-CF4/README.md similarity index 57% rename from examples/USER/fep/CH4-CF4/README rename to examples/USER/fep/CH4-CF4/README.md index 583cfdbf36..df01a78563 100644 --- a/examples/USER/fep/CH4-CF4/README +++ b/examples/USER/fep/CH4-CF4/README.md @@ -3,23 +3,23 @@ Methane to Tetrafluoromethane in Water Example calculation of the difference in free energy of hydration upon transforming methane into tetrafluoromethane with LAMMPS using -*compute fep* and *fix adapt*. +*compute fep*, *fix adapt/fep* and *pair lj/cut/coul/long/soft*. Methane and tetrafluoromethane are represented by the OPLS-AA force field (1 molecule). Water is represented by the 3-site SPC/E model (360 molecules). -The strategy used to perform the alchemical transformation is the +The procedure used to perform the alchemical transformation is the following: * The dual topology approach is used, therefore all the atoms of methane and perfluorommethane are present throughout the simulation, only some of them are dummy sites at the endpoints of the - transformation. Masses and intramolecular terms (bond lengths, - angles, dihedrals) are not changed. + transformation. Masses and intramolecular terms (bonds, angles, dihedrals) + are not changed. -* Interactions of sites that are being created (from dummy sites) or - deleted (to become dummy sites) are treated using soft-core verions +* Interactions of sites that are being created (from dummy sites, XD-) or + deleted (to become dummy sites X-D) are treated using soft-core versions of the Lennard-Jones and Coulomb potentials (*pair lj/cut/coul/long/soft*) in order to avoid singularities. The exponent of the coupling parameter lambda in the soft-core pair @@ -31,25 +31,36 @@ following: (the coupling parameter lambda has no effect on the kspace terms). The following directories contain input files and results for -calculations using Bennet's acceptance ratio (BAR) method: +calculations using the free-energy perturbation and Bennet's acceptance +ratio (BAR) method: + +* `fep01` -- Calculation using FEP, 20-step transformation of a CH4 + molecule into CF4, constant NpT. Results in `fep01.fep` + +* `fep10` -- Calculation using FEP, 20-step transformation of a + CF4 molecule into CH4, constant NpT. Results in `fep10.fep` * `bar01` -- Calculation using BAR, 1-step transformation of a CH4 - molecule into CF4. Results in `bar01.lmp` + molecule into CF4, constant NVT, Results in `bar01.fep` * `bar10` -- Calculation using BAR, 1-step transformation of a - CF4 molecule into CH4. Results in `bar10.lmp` + CF4 molecule into CH4, constant NVT. Results in `bar10.fep` -The Python script `bar.py` found in the `tools` directory can -be used to calculate the free-energy difference corresponding to the +The Python scripts `fep.py` and `bar.py` found in the `tools` directory +can be used to calculate the free-energy difference corresponding to the transformation: + fep.py 300 < fep01.fep + + fep.py 300 < fep10.fep + bar.py 300 bar01.lmp bar10.lmp The outputs are in kcal/mol and can be compared with the experimental -value of 1.2 kcal/mol and with a simulation value from the literature -(using a different force field): 0.8 kcal/mol -[Gough, Pearlman, Kolmann, J Chem Phys 99 (1993) 9103]. This small -free energy difference is difficult to predict. +value of 1.2 kcal/mol, and also with a simulation value from the literature +using a different force field): 0.8 kcal/mol +[Gough, Pearlman, Kolmann, J Chem Phys 99 (1993) 9103](https://doi.org/10.1063/1.465525). +This is a small free energy difference so consider the absolute discrepancies. These example calculations are for tutorial purposes only. The results may not be of research quality (not enough sampling, size of the step diff --git a/examples/USER/fep/CH4-CF4/bar01/bar01.fep b/examples/USER/fep/CH4-CF4/bar01/bar01.fep index fdec0d437a..9117c65427 100644 --- a/examples/USER/fep/CH4-CF4/bar01/bar01.fep +++ b/examples/USER/fep/CH4-CF4/bar01/bar01.fep @@ -1,5003 +1,5003 @@ # Time-averaged data for fix FEP # TimeStep c_FEP[1] c_FEP[2] -0 0.677002 0.321229 -100 11.678 3.10997e-09 -200 2.72695 0.0103149 -300 199.767 2.96957e-146 -400 9.36851 1.4969e-07 -500 -1.09335 6.25874 -600 66.6445 2.82177e-49 -700 55.2251 5.8805e-41 -800 33.5018 3.93081e-25 -900 -4.61262 2292.04 -1000 17.2685 2.63138e-13 -1100 14.1926 4.58056e-11 -1200 17.5219 1.72031e-13 -1300 -0.66733 3.06295 -1400 2.48807 0.0153986 -1500 -3.55499 388.823 -1600 -3.44835 325.136 -1700 5.31163 0.000135072 -1800 5.85268 5.45024e-05 -1900 7.99042 1.51046e-06 -2000 18.8175 1.95783e-14 -2100 1.52119 0.077954 -2200 36.1724 4.45609e-27 -2300 -1.02611 5.59121 -2400 5.31637 0.000134002 -2500 795.559 0 -2600 12.4431 8.61768e-10 -2700 5.93083 4.78065e-05 -2800 89.623 5.14178e-66 -2900 -4.01373 839.339 -3000 24.2443 2.17994e-18 -3100 29.7408 2.15918e-22 -3200 28.5695 1.54013e-21 -3300 1.66689 0.0610521 -3400 5.52007 9.52169e-05 -3500 -0.595635 2.71588 -3600 4.94768 0.000248711 -3700 -1.37006 9.95564 -3800 19.8891 3.24435e-15 -3900 16.0446 2.04995e-12 -4000 15.7694 3.25284e-12 -4100 89.5009 6.31033e-66 -4200 32.941 1.00696e-24 -4300 -2.09951 33.8422 -4400 -5.3081 7359.86 -4500 -1.4268 10.9498 -4600 134.883 5.49721e-99 -4700 0.105987 0.837125 -4800 -5.1801 5937.74 -4900 -2.72015 95.8481 -5000 -2.62246 81.3622 -5100 5.60006 8.32616e-05 -5200 10.2588 3.36199e-08 -5300 3.56945 0.00251022 -5400 9.93379 5.79953e-08 -5500 0.290821 0.613962 -5600 -3.01196 156.374 -5700 13.5169 1.42291e-10 -5800 -2.08395 32.9706 -5900 -4.16317 1078.45 -6000 -4.00418 826.003 -6100 -5.67613 13645 -6200 22.2576 6.10468e-17 -6300 17.6079 1.48902e-13 -6400 7.19513 5.73406e-06 -6500 41.274 8.56209e-31 -6600 7.56049 3.10672e-06 -6700 1.98557 0.035772 -6800 0.30797 0.596553 -6900 3.67435 0.00210521 -7000 354.606 4.73272e-259 -7100 189.405 1.05134e-138 -7200 113.184 3.52525e-83 -7300 10.2903 3.18917e-08 -7400 6.87246 9.85204e-06 -7500 4.06342 0.00109614 -7600 72.7127 1.07136e-53 -7700 26.0937 9.79803e-20 -7800 19.6845 4.57289e-15 -7900 16.5217 9.20938e-13 -8000 25.4397 2.93477e-19 -8100 28.7292 1.17832e-21 -8200 6.7585 1.19274e-05 -8300 35.26 2.05915e-26 -8400 -0.702016 3.24644 -8500 9.47218 1.25795e-07 -8600 6.56635 1.64633e-05 -8700 20.1769 2.00203e-15 -8800 1.53715 0.0758941 -8900 -1.34672 9.5733 -9000 -1.40137 10.4925 -9100 29.6322 2.59056e-22 -9200 -1.05304 5.84952 -9300 0.941254 0.206211 -9400 -4.60201 2251.61 -9500 2.34996 0.0194129 -9600 -5.3788 8286.43 -9700 -4.16891 1088.88 -9800 -1.90898 24.5845 -9900 41.8976 3.00788e-31 -10000 -0.469029 2.19624 -10100 -0.73079 3.40697 -10200 -4.95106 4043.63 -10300 -2.35226 51.7114 -10400 4.78667 0.000325826 -10500 -0.304438 1.6664 -10600 -2.62161 81.2463 -10700 8.94771 3.03203e-07 -10800 -2.1013 33.9439 -10900 -1.30191 8.88022 -11000 -3.03549 162.67 -11100 14.2115 4.43773e-11 -11200 9.4881 1.22481e-07 -11300 4.2198 0.000843221 -11400 0.551637 0.396407 -11500 0.384528 0.524659 -11600 6.29738 2.585e-05 -11700 3.8667 0.00152466 -11800 12.2031 1.28906e-09 -11900 10.2093 3.65354e-08 -12000 -0.240988 1.49815 -12100 -0.621507 2.83634 -12200 17.0653 3.69975e-13 -12300 7.31925 4.6563e-06 -12400 -4.35451 1486.58 -12500 22.2768 5.91146e-17 -12600 7.62282 2.79834e-06 -12700 6.56241 1.65725e-05 -12800 1.1508 0.145098 -12900 -4.73666 2822.18 -13000 76.5367 1.75486e-56 -13100 18.6154 2.74768e-14 -13200 14.8483 1.52486e-11 -13300 3.74895 0.0018576 -13400 13.6427 1.15213e-10 -13500 77.2922 4.94191e-57 -13600 -5.27459 6957.51 -13700 21.9407 1.03885e-16 -13800 42.5971 9.30393e-32 -13900 2.7122 0.0105732 -14000 4.59588 0.000448719 -14100 6.10011 3.59885e-05 -14200 38.4009 1.06065e-28 -14300 40.5945 2.67649e-30 -14400 13.2343 2.28575e-10 -14500 3.34418 0.00366282 -14600 15.5146 4.98742e-12 -14700 5.3136 0.000134625 -14800 130.51 8.42671e-96 -14900 25.4273 2.99669e-19 -15000 17.0707 3.66678e-13 -15100 32.9248 1.03461e-24 -15200 1.81106 0.0479369 -15300 -2.90117 129.854 -15400 33.7919 2.41622e-25 -15500 3.7559 0.00183607 -15600 12.0189 1.75561e-09 -15700 31.9473 5.33248e-24 -15800 44.4965 3.84625e-33 -15900 5.87932 5.21207e-05 -16000 -2.70293 93.1204 -16100 84.9602 1.282e-62 -16200 -2.74704 100.272 -16300 0.814533 0.25505 -16400 3.43387 0.00315123 -16500 1.57283 0.0714853 -16600 -2.92805 135.843 -16700 26.3358 6.52799e-20 -16800 -1.46756 11.7246 -16900 32.076 4.29711e-24 -17000 185.829 4.23403e-136 -17100 6.963 8.46381e-06 -17200 -2.33643 50.356 -17300 -4.95206 4050.36 -17400 -4.41548 1646.67 -17500 53.8453 5.95073e-40 -17600 76.1483 3.36675e-56 -17700 23.1409 1.38746e-17 -17800 78.1817 1.1114e-57 -17900 44.3662 4.78561e-33 -18000 -3.91009 705.403 -18100 20.8677 6.28318e-16 -18200 22.9297 1.97721e-17 -18300 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2.50062e-19 +485600 13.3527 1.87408e-10 +485700 4.29792 0.000739662 +485800 8.05995 1.34418e-06 +485900 29.9643 1.48426e-22 +486000 59.8723 2.42076e-44 +486100 27.7387 6.2059e-21 +486200 9.74466 7.96479e-08 +486300 2.55891 0.0136733 +486400 7.14311 6.25687e-06 +486500 30.5954 5.14906e-23 +486600 12.9295 3.81133e-10 +486700 19.8626 3.39192e-15 +486800 109.408 1.98521e-80 +486900 13.2298 2.30303e-10 +487000 4.59365 0.000450398 +487100 20.5169 1.13178e-15 +487200 5.9288 4.79694e-05 +487300 2.91011 0.00758633 +487400 8.21603 1.03456e-06 +487500 7.22403 5.46274e-06 +487600 -0.142686 1.27041 +487700 1.39964 0.0955841 +487800 29.983 1.43832e-22 +487900 77.9108 1.75078e-57 +488000 68.9229 6.17686e-51 +488100 25.0006 6.12954e-19 +488200 16.4981 9.58045e-13 +488300 39.6535 1.29744e-29 +488400 37.2125 7.7862e-28 +488500 47.8897 1.29761e-35 +488600 1.1939 0.134977 +488700 2.32443 0.0202622 +488800 2.32396 0.0202784 +488900 12.6485 6.10631e-10 +489000 0.471176 0.453687 +489100 33.947 1.86282e-25 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9.84945e-23 +492900 33.0949 7.77792e-25 +493000 130.647 6.69976e-96 +493100 10.9126 1.12284e-08 +493200 17.5156 1.73858e-13 +493300 80.8454 1.27479e-59 +493400 44.2834 5.49836e-33 +493500 8.1143 1.22704e-06 +493600 12.2461 1.19921e-09 +493700 34.3291 9.81239e-26 +493800 37.0072 1.09861e-27 +493900 21.4224 2.47821e-16 +494000 22.9717 1.84268e-17 +494100 24.1932 2.37488e-18 +494200 45.2302 1.12335e-33 +494300 9.40752 1.40208e-07 +494400 5.6016 8.30468e-05 +494500 8.87612 3.41892e-07 +494600 4.69744 0.000378433 +494700 3.40764 0.00329297 +494800 3.81381 0.0016661 +494900 7.4185 3.94221e-06 +495000 19.5956 5.30814e-15 +495100 4.1901 0.000886301 +495200 7.30904 4.73678e-06 +495300 3.84169 0.00158998 +495400 4.02882 0.00116163 +495500 4.61423 0.000435119 +495600 -0.876455 4.34994 +495700 0.0449656 0.927349 +495800 9.52225 1.15663e-07 +495900 4.52151 0.000508334 +496000 6.00882 4.19442e-05 +496100 151.33 5.73128e-111 +496200 14.958 1.26857e-11 +496300 9.82841 6.92084e-08 +496400 9.24791 1.8325e-07 +496500 16.5536 8.72947e-13 +496600 22.3341 5.37014e-17 +496700 110.853 1.75988e-81 +496800 3.11202 0.00540686 +496900 8.85429 3.54643e-07 +497000 10.6183 1.83953e-08 +497100 2.80445 0.00905736 +497200 0.483099 0.444703 +497300 5.21539 0.000158734 +497400 5.04275 0.00021205 +497500 17.7699 1.1347e-13 +497600 24.5956 1.20921e-18 +497700 23.7177 5.27245e-18 +497800 56.8677 3.73901e-42 +497900 16.9832 4.24659e-13 +498000 10.2053 3.67807e-08 +498100 3.75357 0.00184324 +498200 3.35323 0.00360765 +498300 13.8878 7.6372e-11 +498400 9.37327 1.48499e-07 +498500 5.31112 0.000135186 +498600 2.43652 0.0167894 +498700 0.445968 0.473282 +498800 -1.00781 5.42216 +498900 -0.684586 3.1529 +499000 1.04505 0.173261 +499100 3.78245 0.00175607 +499200 2.60057 0.0127504 +499300 8.36758 8.02329e-07 +499400 43.6169 1.6819e-32 +499500 70.4804 4.53074e-52 +499600 74.2506 8.12185e-55 +499700 33.1104 7.57855e-25 +499800 10.8118 1.32986e-08 +499900 17.1125 3.41848e-13 +500000 14.1869 4.62437e-11 diff --git a/examples/USER/fep/CH4-CF4/bar01/bar01.lmp b/examples/USER/fep/CH4-CF4/bar01/bar01.lmp deleted file mode 100644 index d3d0abfda1..0000000000 --- a/examples/USER/fep/CH4-CF4/bar01/bar01.lmp +++ /dev/null @@ -1,5003 +0,0 @@ -# Time-averaged data for fix fFEP -# TimeStep c_cFEP[1] c_cFEP[2] -0 4.00295 0.00121314 -100 7.00105 7.94046e-06 -200 132.308 4.12601e-97 -300 36.0118 5.83421e-27 -400 33.7398 2.63671e-25 -500 21.9551 1.01399e-16 -600 162.68 3.09289e-119 -700 40.4165 3.60769e-30 -800 29.0685 6.66919e-22 -900 13.11 2.81543e-10 -1000 44.0971 7.51523e-33 -1100 77.0131 7.89208e-57 -1200 12.2026 1.29004e-09 -1300 9.86263 6.53475e-08 -1400 8.80955 3.82283e-07 -1500 1.39534 0.0962765 -1600 0.361257 0.545544 -1700 35.2216 2.19588e-26 -1800 -0.896948 4.50207 -1900 3.69904 0.00201979 -2000 1.87628 0.0429693 -2100 25.3856 3.21343e-19 -2200 8.77276 4.06615e-07 -2300 3.03671 0.00613489 -2400 3.82257 0.00164179 -2500 2.67788 0.0111998 -2600 12.1182 1.48627e-09 -2700 36.3085 3.5469e-27 -2800 2.74599 0.00999051 -2900 74.4974 5.36857e-55 -3000 18.6737 2.49197e-14 -3100 5.32265 0.000132597 -3200 17.2555 2.6892e-13 -3300 3.53611 0.00265462 -3400 13.6874 1.06894e-10 -3500 12.1126 1.5002e-09 -3600 1.27275 0.118256 -3700 7.44474 3.77248e-06 -3800 30.4649 6.40979e-23 -3900 82.0208 1.77479e-60 -4000 43.9508 9.60547e-33 -4100 12.8293 4.5088e-10 -4200 -2.88541 126.466 -4300 10.9824 9.98771e-09 -4400 19.525 5.9747e-15 -4500 7.24874 5.24095e-06 -4600 3.91995 0.00139438 -4700 1.23967 0.125004 -4800 4.53856 0.000494004 -4900 7.15086 6.17607e-06 -5000 13.7108 1.02777e-10 -5100 1.16437 0.141831 -5200 13.5151 1.42714e-10 -5300 7.98799 1.51663e-06 -5400 19.753 4.07628e-15 -5500 0.978066 0.193863 -5600 21.7091 1.53204e-16 -5700 71.0375 1.77964e-52 -5800 6.10452 3.57235e-05 -5900 -2.50057 66.3172 -6000 74.3617 6.741e-55 -6100 56.1178 1.31554e-41 -6200 6.53518 1.73472e-05 -6300 50.1018 3.17436e-37 -6400 33.5148 3.84625e-25 -6500 26.432 5.55579e-20 -6600 10.6221 1.82785e-08 -6700 9.4192 1.37487e-07 -6800 2.06674 0.0312187 -6900 0.78675 0.267218 -7000 21.6188 1.7826e-16 -7100 15.9198 2.52733e-12 -7200 18.0275 7.36615e-14 -7300 11.3679 5.23224e-09 -7400 9.23141 1.88392e-07 -7500 4.13223 0.000976646 -7600 17.6919 1.29345e-13 -7700 18.0695 6.8657e-14 -7800 94.0917 2.85558e-69 -7900 9.03252 2.62998e-07 -8000 28.5957 1.47397e-21 -8100 1.08416 0.162258 -8200 58.3445 3.14017e-43 -8300 1.53284 0.0764453 -8400 80.8871 1.18855e-59 -8500 40.4038 3.68553e-30 -8600 21.7121 1.52441e-16 -8700 12.1521 1.40396e-09 -8800 109.771 1.08065e-80 -8900 36.6258 2.08299e-27 -9000 5.07259 0.000201697 -9100 7.24264 5.29484e-06 -9200 104.924 3.67104e-77 -9300 1.69153 0.0585798 -9400 -1.57203 13.9701 -9500 26.808 2.95681e-20 -9600 6.37696 2.26198e-05 -9700 26.4019 5.84344e-20 -9800 10.7925 1.37357e-08 -9900 19.2042 1.02335e-14 -10000 8.02367 1.42851e-06 -10100 6.7584 1.19293e-05 -10200 11.1647 7.35692e-09 -10300 14.8968 1.40575e-11 -10400 -0.974721 5.12943 -10500 2.65619 0.0116148 -10600 -2.58938 76.9701 -10700 5.46227 0.000104911 -10800 15.1526 9.15377e-12 -10900 62.3899 3.54788e-46 -11000 5.55395 8.99566e-05 -11100 18.7087 2.34957e-14 -11200 21.4087 2.53583e-16 -11300 0.819022 0.253137 -11400 11.2123 6.79179e-09 -11500 0.334321 0.570759 -11600 10.7394 1.50156e-08 -11700 2.11353 0.028862 -11800 4.59146 0.000452059 -11900 51.888 1.5865e-38 -12000 10.3693 2.79324e-08 -12100 16.0126 2.16317e-12 -12200 -0.334964 1.75395 -12300 -0.715983 3.32339 -12400 0.186053 0.731919 -12500 9.22967 1.88943e-07 -12600 7.11062 6.60731e-06 -12700 41.0436 1.2601e-30 -12800 15.7487 3.36776e-12 -12900 9.11405 2.29382e-07 -13000 6.82857 1.06047e-05 -13100 4.83428 0.000300817 -13200 31.0357 2.46022e-23 -13300 3.46972 0.00296732 -13400 2.53767 0.0141694 -13500 24.74 9.49027e-19 -13600 1.59642 0.0687122 -13700 31.5527 1.03361e-23 -13800 -0.938716 4.82881 -13900 -0.769421 3.63506 -14000 7.47804 3.5675e-06 -14100 -0.0330298 1.05697 -14200 20.0501 2.47621e-15 -14300 76.626 1.51084e-56 -14400 16.5453 8.85167e-13 -14500 28.688 1.26252e-21 -14600 186.467 1.45067e-136 -14700 3.19629 0.00469409 -14800 0.101764 0.843076 -14900 3.42964 0.00317367 -15000 10.7888 1.38204e-08 -15100 30.6511 4.6897e-23 -15200 16.9359 4.59673e-13 -15300 5.3917 0.000118095 -15400 1.00847 0.184224 -15500 1.00297 0.18593 -15600 14.7718 1.73376e-11 -15700 11.5193 4.05846e-09 -15800 6.47255 1.92686e-05 -15900 2.11864 0.0286159 -16000 8.21571 1.03511e-06 -16100 12.9515 3.67328e-10 -16200 17.1046 3.46374e-13 -16300 3.47016 0.00296513 -16400 3.67808 0.00209207 -16500 5.14568 0.000178424 -16600 24.1145 2.71024e-18 -16700 5.13797 0.000180746 -16800 10.9508 1.05319e-08 -16900 1.80467 0.0484533 -17000 -2.52178 68.7192 -17100 11.5068 4.14489e-09 -17200 116.115 2.58167e-85 -17300 18.4414 3.67886e-14 -17400 29.1793 5.53813e-22 -17500 -4.20312 1153.2 -17600 13.1926 2.45133e-10 -17700 2.16087 0.0266586 -17800 4.78049 0.00032922 -17900 21.0969 4.2779e-16 -18000 7.42989 3.86765e-06 -18100 23.3258 1.01757e-17 -18200 78.9033 3.31316e-58 -18300 11.754 2.73766e-09 -18400 8.25571 9.67938e-07 -18500 55.6736 2.77102e-41 -18600 42.0798 2.21585e-31 -18700 23.2605 1.13528e-17 -18800 34.6656 5.58008e-26 -18900 28.4517 1.87674e-21 -19000 -0.618964 2.82426 -19100 3.83569 0.00160605 -19200 0.762226 0.27844 -19300 0.535981 0.406955 -19400 5.08361 0.000198002 -19500 4.97017 0.000239503 -19600 4.41982 0.000602879 -19700 34.4577 7.90835e-26 -19800 15.6236 4.15415e-12 -19900 2.39653 0.0179542 -20000 11.8109 2.4884e-09 -20100 1.29741 0.113463 -20200 34.7261 5.04167e-26 -20300 130.162 1.5096e-95 -20400 17.9182 8.84808e-14 -20500 17.6535 1.37947e-13 -20600 12.1477 1.41443e-09 -20700 7.82887 1.98058e-06 -20800 82.5414 7.41169e-61 -20900 8.42364 7.30318e-07 -21000 105.865 7.57513e-78 -21100 28.2751 2.52362e-21 -21200 9.11313 2.29737e-07 -21300 26.0026 1.14162e-19 -21400 106.458 2.80084e-78 -21500 24.7297 9.656e-19 -21600 49.1589 1.5436e-36 -21700 21.5478 2.00789e-16 -21800 4.59193 0.000451701 -21900 -1.67443 16.588 -22000 9.33139 1.59306e-07 -22100 5.24409 0.000151274 -22200 3.94419 0.00133882 -22300 -1.74219 18.5849 -22400 7.228 5.4265e-06 -22500 9.28775 1.71404e-07 -22600 50.0838 3.27178e-37 -22700 5.13158 0.000182695 -22800 2.31613 0.0205463 -22900 22.2773 5.90624e-17 -23000 -0.458017 2.15605 -23100 26.9823 2.20705e-20 -23200 13.9033 7.44137e-11 -23300 27.8267 5.35455e-21 -23400 18.7829 2.07468e-14 -23500 5.47779 0.000102216 -23600 19.4543 6.72784e-15 -23700 5.97719 4.42293e-05 -23800 9.40497 1.40808e-07 -23900 6.61811 1.50942e-05 -24000 51.4176 3.49218e-38 -24100 20.7717 7.38102e-16 -24200 35.9053 6.97566e-27 -24300 2.28798 0.02154 -24400 8.00446 1.47529e-06 -24500 3.61564 0.00232308 -24600 4.1029 0.00102589 -24700 5.57991 8.61245e-05 -24800 5.7568 6.40127e-05 -24900 -0.853772 4.18755 -25000 46.1455 2.41946e-34 -25100 18.1194 6.31376e-14 -25200 61.2878 2.25312e-45 -25300 11.5301 3.98558e-09 -25400 13.6774 1.08699e-10 -25500 18.7976 2.02401e-14 -25600 13.5632 1.31649e-10 -25700 26.5104 4.87074e-20 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11.5245 4.0231e-09 -474400 33.2386 6.11277e-25 -474500 10.2011 3.70381e-08 -474600 5.69647 7.08294e-05 -474700 27.4451 1.01548e-20 -474800 11.7863 2.59337e-09 -474900 8.25764 9.64809e-07 -475000 9.40957 1.39726e-07 -475100 3.75771 0.00183051 -475200 13.6685 1.10331e-10 -475300 10.428 2.53146e-08 -475400 36.6959 1.85192e-27 -475500 22.5316 3.85563e-17 -475600 -0.336623 1.75883 -475700 0.243751 0.664403 -475800 26.0373 1.07699e-19 -475900 68.4732 1.31327e-50 -476000 1.57255 0.071519 -476100 28.075 3.5303e-21 -476200 24.5237 1.36421e-18 -476300 4.57744 0.000462814 -476400 9.72376 8.24898e-08 -476500 4.82912 0.000303434 -476600 -3.80973 596.107 -476700 35.3202 1.86129e-26 -476800 9.65663 9.23212e-08 -476900 18.4581 3.57728e-14 -477000 21.1864 3.68152e-16 -477100 3.18456 0.00478738 -477200 61.2802 2.28223e-45 -477300 52.5094 5.59383e-39 -477400 6.66829 1.38757e-05 -477500 9.50101 1.19857e-07 -477600 112.986 4.9148e-83 -477700 110.592 2.72762e-81 -477800 8.17945 1.10001e-06 -477900 16.0553 2.01347e-12 -478000 59.8209 2.63913e-44 -478100 27.9586 4.29183e-21 -478200 52.6939 4.10507e-39 -478300 49.3602 1.10125e-36 -478400 15.8461 2.86024e-12 -478500 16.5081 9.4219e-13 -478600 6.97695 8.26801e-06 -478700 9.4317 1.34634e-07 -478800 42.6102 9.10195e-32 -478900 4.46148 0.000562189 -479000 28.4678 1.82676e-21 -479100 70.6745 3.27172e-52 -479200 19.7652 3.99356e-15 -479300 73.3567 3.63757e-54 -479400 14.4719 2.86734e-11 -479500 24.4505 1.54234e-18 -479600 8.28986 9.14053e-07 -479700 5.44982 0.000107126 -479800 -2.53344 70.0758 -479900 7.11526 6.55612e-06 -480000 32.4286 2.37841e-24 -480100 8.21877 1.02981e-06 -480200 7.81239 2.0361e-06 -480300 12.8685 4.22185e-10 -480400 -0.361624 1.83416 -480500 -3.45236 327.334 -480600 7.65465 2.65285e-06 -480700 19.5241 5.9841e-15 -480800 327.95 1.24126e-239 -480900 14.0578 5.74225e-11 -481000 0.50166 0.431071 -481100 6.06716 3.80338e-05 -481200 19.1461 1.12807e-14 -481300 4.10682 0.00101917 -481400 16.7248 6.54984e-13 -481500 1.92903 0.0393309 -481600 20.8716 6.24321e-16 -481700 7.89989 1.75815e-06 -481800 20.5911 9.99423e-16 -481900 72.4401 1.6926e-53 -482000 -2.3848 54.6124 -482100 0.286212 0.618727 -482200 4.44703 0.000575981 -482300 3.27215 0.00413327 -482400 9.78167 7.48526e-08 -482500 -0.927028 4.73506 -482600 7.00986 7.82401e-06 -482700 36.9518 1.20569e-27 -482800 20.0333 2.54722e-15 -482900 7.29159 4.87743e-06 -483000 43.2513 3.10531e-32 -483100 18.3032 4.6386e-14 -483200 131.472 1.6765e-96 -483300 134.916 5.19724e-99 -483400 16.8558 5.2578e-13 -483500 -3.00541 154.666 -483600 -0.105257 1.1931 -483700 -1.58696 14.3244 -483800 5.93314 4.76216e-05 -483900 2.88462 0.0079177 -484000 52.5663 5.08526e-39 -484100 48.369 5.80733e-36 -484200 11.9941 1.83004e-09 -484300 35.8336 7.86727e-27 -484400 12.6859 5.7351e-10 -484500 9.60705 1.00327e-07 -484600 4.86599 0.000285238 -484700 7.51275 3.36572e-06 -484800 0.726393 0.295688 -484900 10.8627 1.22096e-08 -485000 44.9326 1.85058e-33 -485100 -1.06921 6.01035 -485200 -2.31557 48.6246 -485300 18.0692 6.86879e-14 -485400 8.4283 7.24638e-07 -485500 12.032 1.71752e-09 -485600 19.9813 2.77922e-15 -485700 1.31545 0.110082 -485800 5.93867 4.71816e-05 -485900 3.84487 0.00158151 -486000 94.6239 1.16954e-69 -486100 0.53629 0.406744 -486200 2.3035 0.0209863 -486300 17.4748 1.86147e-13 -486400 17.5251 1.71085e-13 -486500 1632.46 0 -486600 69.0296 5.16492e-51 -486700 6.26967 2.70796e-05 -486800 78.6925 4.71835e-58 -486900 38.5812 7.8381e-29 -487000 60.0154 1.90447e-44 -487100 55.5366 3.48696e-41 -487200 6.06641 3.80815e-05 -487300 7.03287 7.52783e-06 -487400 2.40688 0.0176453 -487500 -0.165765 1.32056 -487600 73.288 4.08175e-54 -487700 -1.24397 8.05777 -487800 26.0944 9.78651e-20 -487900 37.4598 5.1421e-28 -488000 4.74313 0.000350516 -488100 65.1762 3.31249e-48 -488200 10.1211 4.23603e-08 -488300 204.736 7.13104e-150 -488400 0.350436 0.555537 -488500 -1.32285 9.19756 -488600 -0.696762 3.21796 -488700 -2.36478 52.8088 -488800 7.89477 1.77331e-06 -488900 7.51176 3.37137e-06 -489000 0.793935 0.264016 -489100 4.16393 0.000926065 -489200 9.97273 5.43279e-08 -489300 -0.79396 3.7878 -489400 2.33473 0.0199154 -489500 14.5639 2.45704e-11 -489600 7.57719 3.0209e-06 -489700 1.37851 0.099033 -489800 0.587777 0.37309 -489900 97.8658 5.08589e-72 -490000 3.70321 0.00200572 -490100 6.75613 1.19747e-05 -490200 36.9648 1.17959e-27 -490300 11.9278 2.04544e-09 -490400 3.74166 0.00188043 -490500 4.45392 0.000569366 -490600 16.5817 8.32676e-13 -490700 1.38519 0.0979283 -490800 -1.01531 5.49082 -490900 1.1814 0.137837 -491000 3.03504 0.00615207 -491100 -1.24452 8.06512 -491200 38.8772 4.77074e-29 -491300 -1.62432 15.2506 -491400 13.493 1.48109e-10 -491500 75.5612 9.01257e-56 -491600 42.4177 1.25716e-31 -491700 8.50634 6.35726e-07 -491800 3.23578 0.00439322 -491900 15.5022 5.09183e-12 -492000 2.54254 0.014054 -492100 -0.189354 1.37386 -492200 55.1918 6.21827e-41 -492300 2.21838 0.0242072 -492400 8.78888 3.95768e-07 -492500 17.4247 2.02472e-13 -492600 14.2328 4.28211e-11 -492700 20.5287 1.10963e-15 -492800 28.9384 8.29542e-22 -492900 7.81986 2.01075e-06 -493000 38.2447 1.37837e-28 -493100 17.0109 4.05382e-13 -493200 36.4528 2.78413e-27 -493300 59.1677 7.89421e-44 -493400 375.206 4.66091e-274 -493500 44.9354 1.84211e-33 -493600 27.8859 4.84839e-21 -493700 21.1895 3.66258e-16 -493800 3.55524 0.00257078 -493900 9.43647 1.33562e-07 -494000 78.5035 6.4784e-58 -494100 25.4205 3.03067e-19 -494200 3.17984 0.00482543 -494300 1.18945 0.13599 -494400 -0.824003 3.98357 -494500 3.884 0.00148104 -494600 26.5592 4.48822e-20 -494700 9.93209 5.81612e-08 -494800 21.0784 4.41286e-16 -494900 0.618972 0.354069 -495000 3.51434 0.00275336 -495100 19.9406 2.97575e-15 -495200 8.54208 5.98736e-07 -495300 19.8411 3.51639e-15 -495400 302.945 2.03797e-221 -495500 24.2428 2.18526e-18 -495600 11.6954 3.02054e-09 -495700 11.2004 6.92981e-09 -495800 12.278 1.13681e-09 -495900 11.5818 3.6547e-09 -496000 13.4532 1.58322e-10 -496100 1.23801 0.125352 -496200 3.92722 0.00137748 -496300 5.16645 0.000172317 -496400 33.7943 2.40662e-25 -496500 4.32989 0.000701048 -496600 7.35654 4.37403e-06 -496700 2.60034 0.0127554 -496800 2.53435 0.0142485 -496900 7.19479 5.73736e-06 -497000 36.4838 2.64321e-27 -497100 -1.17686 7.19989 -497200 0.706832 0.305551 -497300 8.11648 1.22257e-06 -497400 23.4284 8.56563e-18 -497500 39.5588 1.52083e-29 -497600 9.84989 6.67591e-08 -497700 26.5058 4.90812e-20 -497800 7.78574 2.12918e-06 -497900 14.971 1.24124e-11 -498000 18.9034 1.69489e-14 -498100 6.20482 3.01919e-05 -498200 56.0288 1.52735e-41 -498300 99.529 3.1239e-73 -498400 24.9032 7.21835e-19 -498500 96.7357 3.38538e-71 -498600 112.631 8.91074e-83 -498700 33.1828 6.71173e-25 -498800 23.8728 4.06464e-18 -498900 -1.57514 14.0431 -499000 -0.323475 1.72047 -499100 1.83674 0.0459163 -499200 42.6435 8.60824e-32 -499300 20.3909 1.39804e-15 -499400 8.89975 3.28608e-07 -499500 8.95449 2.99776e-07 -499600 -4.04423 883.395 -499700 0.315999 0.588572 -499800 25.8385 1.50328e-19 -499900 16.3163 1.29964e-12 -500000 10.327 2.999e-08 diff --git a/examples/USER/fep/CH4-CF4/bar01/in.bar01.lmp b/examples/USER/fep/CH4-CF4/bar01/in.bar01.lmp index 140ccf1ece..d42a385f3f 100644 --- a/examples/USER/fep/CH4-CF4/bar01/in.bar01.lmp +++ b/examples/USER/fep/CH4-CF4/bar01/in.bar01.lmp @@ -16,34 +16,34 @@ pair_style hybrid lj/cut/coul/long 10.0 10.0 lj/cut/coul/long/soft 1 0.5 10.0 10 pair_modify tail yes kspace_style pppm 1.0e-4 -pair_coeff 1 1 none # C-CF C-CF -pair_coeff 1 2 none # C-CF H-D -pair_coeff 1 3 none # C-CF FD- +pair_coeff 1 1 lj/cut/coul/long 0.0660 3.5000 # C-CF C-CF +pair_coeff 1 2 lj/cut/coul/long 0.0445 2.9580 # C-CF H-D +pair_coeff 1 3 lj/cut/coul/long 0.0591 3.2133 # C-CF FD- pair_coeff 1 4 lj/cut/coul/long 0.0000 1.8708 # C-CF Hw pair_coeff 1 5 lj/cut/coul/long 0.1013 3.3286 # C-CF Ow -pair_coeff 2 2 none # H-D H-D -pair_coeff 2 3 none # H-D FD- +pair_coeff 2 2 lj/cut/coul/long 0.0300 2.5000 # H-D H-D +pair_coeff 2 3 lj/cut/coul/long 0.0399 2.7157 # H-D FD- pair_coeff 2 4 lj/cut/coul/long/soft 0.0000 1.5811 1.0 # H-D Hw pair_coeff 2 5 lj/cut/coul/long/soft 0.0683 2.8131 1.0 # H-D Ow -pair_coeff 3 3 none # FD- FD- +pair_coeff 3 3 lj/cut/coul/long 0.0530 2.9500 # FD- FD- pair_coeff 3 4 lj/cut/coul/long/soft 0.0000 1.7176 0.0 # FD- Hw pair_coeff 3 5 lj/cut/coul/long/soft 0.0908 3.0559 0.0 # FD- Ow pair_coeff 4 4 lj/cut/coul/long 0.0000 1.0000 # Hw Hw pair_coeff 4 5 lj/cut/coul/long 0.0000 1.7792 # Hw Ow pair_coeff 5 5 lj/cut/coul/long 0.1554 3.1655 # Ow Ow -variable temp equal 300.0 -variable press equal 1.0 +variable TK equal 300.0 +variable PBAR equal 1.0 neighbor 2.0 bin timestep 1.0 -velocity all create ${temp} 12345 +velocity all create ${TK} 12345 fix SHAKE all shake 0.0001 20 0 b 3 a 4 -fix NPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 500 +fix NPT all npt temp ${TK} ${TK} 100 iso ${PBAR} ${PBAR} 500 thermo_style custom step cpu etotal ke pe evdwl ecoul elong temp press vol density thermo 1000 @@ -51,14 +51,16 @@ thermo 1000 run 200000 reset_timestep 0 +unfix NPT +fix NVT all nvt temp ${TK} ${TK} 100 variable dlambda equal 1.0 variable minusdl equal -1.0 -variable dqC equal 0.48*v_dlambda-0.24*(1.0-v_dlambda) -variable dqH equal 0.06*(1.0-v_dlambda) +variable dqC equal (0.48+0.24)*v_dlambda +variable dqH equal -0.06*v_dlambda variable dqF equal -0.12*v_dlambda -compute FEP all fep ${temp} & +compute FEP all fep ${TK} & pair lj/cut/coul/long/soft lambda 2 4*5 v_minusdl & pair lj/cut/coul/long/soft lambda 3 4*5 v_dlambda & atom charge 1 v_dqC & diff --git a/examples/USER/fep/CH4-CF4/bar01/log.lammps b/examples/USER/fep/CH4-CF4/bar01/log.lammps index b937db07a1..5136d3bcd1 100644 --- a/examples/USER/fep/CH4-CF4/bar01/log.lammps +++ b/examples/USER/fep/CH4-CF4/bar01/log.lammps @@ -1,4 +1,4 @@ -LAMMPS (24 Dec 2020) +LAMMPS (29 Oct 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/lammps/src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # created by fftool @@ -33,51 +33,51 @@ Finding 1-2 1-3 1-4 neighbors ... 7 = max # of 1-4 neighbors 8 = max # of special neighbors special bonds CPU = 0.001 seconds - read_data CPU = 0.015 seconds + read_data CPU = 0.014 seconds # read_restart restart.*.lmp # reset_timestep 0 pair_style hybrid lj/cut/coul/long 10.0 10.0 lj/cut/coul/long/soft 1 0.5 10.0 10.0 10.0 pair_modify tail yes -kspace_style pppm 1.0e-5 +kspace_style pppm 1.0e-4 -pair_coeff 1 1 none # C-CF C-CF -pair_coeff 1 2 none # C-CF H-D -pair_coeff 1 3 none # C-CF FD- +pair_coeff 1 1 lj/cut/coul/long 0.0660 3.5000 # C-CF C-CF +pair_coeff 1 2 lj/cut/coul/long 0.0445 2.9580 # C-CF H-D +pair_coeff 1 3 lj/cut/coul/long 0.0591 3.2133 # C-CF FD- pair_coeff 1 4 lj/cut/coul/long 0.0000 1.8708 # C-CF Hw pair_coeff 1 5 lj/cut/coul/long 0.1013 3.3286 # C-CF Ow -pair_coeff 2 2 none # H-D H-D -pair_coeff 2 3 none # H-D FD- +pair_coeff 2 2 lj/cut/coul/long 0.0300 2.5000 # H-D H-D +pair_coeff 2 3 lj/cut/coul/long 0.0399 2.7157 # H-D FD- pair_coeff 2 4 lj/cut/coul/long/soft 0.0000 1.5811 1.0 # H-D Hw pair_coeff 2 5 lj/cut/coul/long/soft 0.0683 2.8131 1.0 # H-D Ow -pair_coeff 3 3 none # FD- FD- +pair_coeff 3 3 lj/cut/coul/long 0.0530 2.9500 # FD- FD- pair_coeff 3 4 lj/cut/coul/long/soft 0.0000 1.7176 0.0 # FD- Hw pair_coeff 3 5 lj/cut/coul/long/soft 0.0908 3.0559 0.0 # FD- Ow pair_coeff 4 4 lj/cut/coul/long 0.0000 1.0000 # Hw Hw pair_coeff 4 5 lj/cut/coul/long 0.0000 1.7792 # Hw Ow pair_coeff 5 5 lj/cut/coul/long 0.1554 3.1655 # Ow Ow -variable temp equal 300.0 -variable press equal 1.0 +variable TK equal 300.0 +variable PBAR equal 1.0 neighbor 2.0 bin -timestep 2.0 +timestep 1.0 -velocity all create ${temp} 12345 +velocity all create ${TK} 12345 velocity all create 300 12345 -fix SHAKE all shake 0.0001 20 10000 b 3 a 4 +fix SHAKE all shake 0.0001 20 0 b 3 a 4 0 = # of size 2 clusters 0 = # of size 3 clusters 0 = # of size 4 clusters 360 = # of frozen angles find clusters CPU = 0.001 seconds -fix NPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 500 -fix NPT all npt temp 300 ${temp} 100 iso ${press} ${press} 500 -fix NPT all npt temp 300 300 100 iso ${press} ${press} 500 -fix NPT all npt temp 300 300 100 iso 1 ${press} 500 +fix NPT all npt temp ${TK} ${TK} 100 iso ${PBAR} ${PBAR} 500 +fix NPT all npt temp 300 ${TK} 100 iso ${PBAR} ${PBAR} 500 +fix NPT all npt temp 300 300 100 iso ${PBAR} ${PBAR} 500 +fix NPT all npt temp 300 300 100 iso 1 ${PBAR} 500 fix NPT all npt temp 300 300 100 iso 1 1 500 thermo_style custom step cpu etotal ke pe evdwl ecoul elong temp press vol density @@ -86,13 +86,13 @@ thermo 1000 run 200000 PPPM initialization ... using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339) - G vector (1/distance) = 0.30693001 - grid = 24 24 24 + G vector (1/distance) = 0.27021276 + grid = 15 15 15 stencil order = 5 - estimated absolute RMS force accuracy = 0.0020317379 - estimated relative force accuracy = 6.1185184e-06 + estimated absolute RMS force accuracy = 0.016910392 + estimated relative force accuracy = 5.0925143e-05 using double precision FFTW3 - 3d grid and FFT values/proc = 5415 1152 + 3d grid and FFT values/proc = 2352 450 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 @@ -115,311 +115,252 @@ Neighbor list info ... pair build: half/bin/newton stencil: half/bin/3d/newton bin: standard -SHAKE stats (type/ave/delta/count) on step 0 - 3 1.00000 1.80042e-05 1080 - 4 109.470 0.00132295 360 -Per MPI rank memory allocation (min/avg/max) = 16.58 | 16.58 | 16.58 Mbytes +Per MPI rank memory allocation (min/avg/max) = 16.37 | 16.38 | 16.39 Mbytes Step CPU TotEng KinEng PotEng E_vdwl E_coul E_long Temp Press Volume Density - 0 0 793.97042 972.9364 -178.96598 -201.63171 22008.569 -21986.091 448.35165 1600.3409 19438.038 0.56189244 - 1000 3.0524152 -3300.1906 639.33427 -3939.5249 711.14216 17658.2 -22309.665 294.62005 -1111.8216 11977.3 0.91189889 - 2000 5.9596115 -3376.7512 662.67942 -4039.4306 787.29505 17487.846 -22315.714 305.37804 361.04539 10987.353 0.99405991 - 3000 9.5989069 -3367.0895 674.07915 -4041.1687 762.29004 17506.546 -22311.008 310.6313 4.5474012 10941.957 0.998184 - 4000 13.678301 -3327.558 663.55668 -3991.1146 714.80658 17605.705 -22312.352 305.7823 -631.05435 10894.956 1.0024903 - 5000 16.761393 -3345.8606 667.87826 -4013.7388 681.8075 17620.962 -22317.478 307.77378 -1676.6373 10973.43 0.99532116 - 6000 19.366334 -3318.2926 658.91807 -3977.2107 730.58607 17599.121 -22308.954 303.64472 -420.21678 10924.207 0.99980588 - 7000 23.198642 -3376.8716 663.27385 -4040.1454 799.25932 17473.804 -22315.508 305.65197 732.39641 10840.255 1.0075489 - 8000 26.798412 -3402.5782 641.21433 -4043.7925 771.5068 17496.547 -22313.738 295.48643 -196.25136 11007.469 0.99224329 - 9000 30.006182 -3367.5417 642.56086 -4010.1026 760.0535 17542.744 -22313.876 296.10694 221.69003 10750.028 1.0160054 -SHAKE stats (type/ave/delta/count) on step 10000 - 3 0.999860 5.22560e-06 1080 - 4 109.470 0.000349863 360 - 10000 33.332087 -3300.4958 657.86363 -3958.3594 740.48383 17610.265 -22310.541 303.15881 755.2296 10618.478 1.0285925 - 11000 37.761676 -3275.4841 677.96856 -3953.4527 726.50278 17626.165 -22308.382 312.42363 -164.89361 10927.678 0.99948831 - 12000 42.119563 -3340.7153 659.41546 -4000.1308 696.22775 17615.655 -22314.175 303.87393 -1207.4608 10921.8 1.0000262 - 13000 46.478634 -3427.6059 620.22914 -4047.8351 709.64878 17552.994 -22312.981 285.81596 -1035.0421 10629.745 1.0275022 - 14000 50.801176 -3337.1829 665.59868 -4002.7816 712.89436 17596.132 -22314.129 306.7233 -845.44525 10967.773 0.99583452 - 15000 55.090407 -3369.9917 654.10052 -4024.0922 742.11955 17546.566 -22314.264 301.42468 -523.56047 10979.235 0.99479489 - 16000 58.89767 -3322.5222 644.56492 -3967.0871 713.31317 17633.773 -22315.906 297.03046 -686.85569 11065.657 0.98702562 - 17000 62.428647 -3355.9317 676.74651 -4032.6782 807.81514 17471.687 -22315.092 311.86048 1058.4779 10831.473 1.0083658 - 18000 66.290523 -3409.2137 642.64581 -4051.8595 808.22839 17451.239 -22314.301 296.14609 384.70944 10978.523 0.99485943 - 19000 70.458013 -3355.0401 676.97131 -4032.0114 813.03521 17468.223 -22315.39 311.96407 1311.7319 10707.331 1.0200569 -SHAKE stats (type/ave/delta/count) on step 20000 - 3 1.00006 1.02101e-05 1080 - 4 109.470 0.00122325 360 - 20000 74.731048 -3370.6418 654.48242 -4025.1242 723.58493 17564.774 -22316.027 301.60067 -976.66463 11031.594 0.99007335 - 21000 78.625733 -3337.2315 670.94119 -4008.1727 737.13639 17562.853 -22309.985 309.18525 -405.66776 11056.013 0.98788659 - 22000 82.985701 -3352.952 635.88521 -3988.8372 817.782 17505.138 -22313.315 293.03065 1380.4337 10821.318 1.0093121 - 23000 87.283302 -3352.6259 646.23879 -3998.8647 735.64683 17574.463 -22312.227 297.80181 -213.3715 10822.232 1.0092268 - 24000 91.59322 -3347.1672 663.12266 -4010.2899 734.92247 17565.022 -22313.287 305.58229 -510.00988 10899.517 1.0020707 - 25000 95.938318 -3334.295 670.2648 -4004.5598 743.10932 17563.691 -22314.69 308.87356 -92.53516 10863.095 1.0054305 - 26000 100.24945 -3332.3033 623.22939 -3955.5327 733.29633 17617.866 -22309.656 287.19855 -218.30865 10821.139 1.0093288 - 27000 103.25291 -3397.5853 640.9491 -4038.5344 840.81977 17429.092 -22309.651 295.3642 1392.9162 10840.781 1.0075 - 28000 107.08249 -3350.2382 645.32304 -3995.5612 782.31247 17533.07 -22314.323 297.37981 513.53439 10833.697 1.0081588 - 29000 111.5622 -3358.342 673.30611 -4031.6482 790.19093 17489.274 -22312.888 310.27506 1169.8887 10536.689 1.0365767 -SHAKE stats (type/ave/delta/count) on step 30000 - 3 1.00013 7.55567e-06 1080 - 4 109.470 0.000842700 360 - 30000 115.97252 -3329.5232 672.47141 -4001.9946 743.30663 17566.093 -22313.105 309.89041 108.25011 10725.435 1.0183351 - 31000 120.15417 -3390.2649 631.44812 -4021.713 784.71951 17502.877 -22311.682 290.98593 246.26171 10968.58 0.99576127 - 32000 124.40512 -3394.2733 641.87685 -4036.1501 788.69399 17486.777 -22312.876 295.79173 427.51303 10754.362 1.015596 - 33000 128.62807 -3341.4213 650.61696 -3992.0382 763.19866 17557.678 -22315.426 299.81938 539.66958 10683.883 1.0222957 - 34000 132.84729 -3394.6827 638.92324 -4033.6059 833.43149 17442.125 -22311.505 294.43064 1703.8485 10609.894 1.0294247 - 35000 137.13932 -3353.2286 643.871 -3997.0996 728.37018 17583.253 -22310.988 296.71068 -691.02081 10908.542 1.0012417 - 36000 141.47578 -3389.1334 648.67956 -4037.813 765.94954 17506.347 -22313.808 298.92658 -92.399079 10758.126 1.0152406 - 37000 145.70863 -3331.1731 662.06342 -3993.2365 770.92855 17540.387 -22307.447 305.09417 293.0151 10972.054 0.99544593 - 38000 149.91894 -3307.7933 662.12554 -3969.9188 723.76332 17615.399 -22314.581 305.1228 -31.307872 10795.711 1.0117062 - 39000 154.22873 -3355.8465 647.19068 -4003.0372 724.59312 17580.227 -22312.351 298.24047 -595.8006 10899.92 1.0020336 -SHAKE stats (type/ave/delta/count) on step 40000 - 3 1.00008 8.84209e-06 1080 - 4 109.470 0.000671425 360 - 40000 158.20398 -3408.0703 631.19833 -4039.2686 717.38559 17552.189 -22311.958 290.87082 -1014.3858 10816.668 1.0097459 - 41000 162.48151 -3380.4405 634.22382 -4014.6643 747.26212 17549.838 -22313.845 292.26504 -220.74439 10885.403 1.00337 - 42000 166.70412 -3333.3329 664.09948 -3997.4324 764.85803 17543.625 -22310.303 306.03244 -50.741753 10949.97 0.9974536 - 43000 170.67086 -3404.9758 657.07514 -4062.051 760.35328 17489.681 -22316.333 302.79546 -183.09643 10890.29 1.0029197 - 44000 174.86851 -3379.7189 634.34344 -4014.0623 715.67512 17582.007 -22314.708 292.32016 -1331.3505 11072.278 0.98643538 - 45000 179.12098 -3384.4398 638.09516 -4022.535 766.72846 17523.366 -22315.313 294.04904 142.66983 10820.725 1.0093674 - 46000 183.36589 -3373.1925 628.94125 -4002.1338 793.21523 17514.385 -22313.379 289.83071 881.83342 10729.237 1.0179742 - 47000 187.65336 -3415.8594 635.16246 -4051.0218 733.09035 17526.131 -22314.396 292.69759 -839.11766 10882.566 1.0036316 - 48000 191.88956 -3416.1115 611.02148 -4027.133 767.59791 17516.905 -22314.579 281.57286 582.79354 10589.076 1.0314485 - 49000 196.14047 -3334.4781 658.09454 -3992.5726 750.17513 17566.764 -22312.348 303.26522 -273.45885 10958.227 0.99670201 -SHAKE stats (type/ave/delta/count) on step 50000 - 3 0.999989 1.04795e-05 1080 - 4 109.470 0.000915881 360 - 50000 200.35086 -3405.7118 605.64998 -4011.3618 773.42607 17528.13 -22316.478 279.09755 292.2708 10705.079 1.0202714 - 51000 204.6379 -3379.2351 634.30654 -4013.5416 801.84546 17494.397 -22314.668 292.30316 1084.201 10702.748 1.0204937 - 52000 208.89012 -3408.8912 646.60828 -4055.4995 821.11248 17434.409 -22314.039 297.97209 1429.1908 10561.348 1.0341565 - 53000 213.0369 -3371.8094 685.05263 -4056.8621 763.79993 17488.921 -22313.641 315.68813 335.45405 10617.033 1.0287325 - 54000 217.33314 -3385.184 640.66045 -4025.8444 704.35334 17580.14 -22315.037 295.23119 -1130.8201 10761.959 1.014879 - 55000 221.60432 -3337.8158 646.66707 -3984.4829 755.50614 17568.423 -22313.028 297.99918 672.32402 10585.372 1.0318094 - 56000 225.84831 -3400.08 647.41048 -4047.4905 789.14544 17475.881 -22315.973 298.34176 350.86357 10811.431 1.0102351 - 57000 230.0239 -3368.1171 656.88455 -4025.0016 805.86838 17476.233 -22312.57 302.70763 955.88072 10858.999 1.0058098 - 58000 234.16652 -3364.6475 639.00442 -4003.652 779.22126 17525.347 -22312.536 294.46805 577.55666 10811.315 1.0102459 - 59000 238.4466 -3429.272 607.81516 -4037.0872 765.32654 17506.917 -22312.715 280.09532 411.99987 10472.985 1.0428819 -SHAKE stats (type/ave/delta/count) on step 60000 - 3 0.999944 3.56212e-06 1080 - 4 109.470 0.000386798 360 - 60000 242.71928 -3360.9785 666.26026 -4027.2387 754.24201 17531.36 -22315.144 307.02818 542.28111 10603.56 1.0300396 - 61000 247.00168 -3358.1045 653.65928 -4011.7637 756.59369 17538.263 -22311.694 301.22135 373.93992 10644.443 1.0260835 - 62000 251.17091 -3359.909 649.1433 -4009.0523 787.53552 17512.023 -22312.266 299.14028 1049.3962 10725.251 1.0183526 - 63000 255.40097 -3357.392 685.89338 -4043.2854 796.93532 17467.119 -22310.815 316.07557 675.58249 10849.21 1.0067172 - 64000 259.75238 -3358.0087 657.77424 -4015.7829 776.96689 17517.589 -22314.348 303.11762 387.97125 10857.08 1.0059875 - 65000 263.8992 -3326.1703 668.29926 -3994.4696 738.59177 17578.043 -22313.995 307.96779 -213.70318 10815.854 1.0098219 - 66000 268.08178 -3400.8505 662.72066 -4063.5712 690.53634 17555.434 -22316.149 305.39704 -1920.4007 10943.02 0.99808708 - 67000 272.13763 -3403.3711 702.8911 -4106.2622 782.92854 17420.512 -22315.187 323.90851 154.05778 10673.694 1.0232715 - 68000 276.29155 -3398.2647 617.28123 -4015.5459 754.60523 17537.212 -22312.634 284.4575 -188.11182 10927.775 0.99947946 - 69000 280.59574 -3337.7745 639.32405 -3977.0985 759.29482 17574.764 -22315.205 294.61534 296.95985 10970.687 0.99557 -SHAKE stats (type/ave/delta/count) on step 70000 - 3 0.999916 4.33243e-06 1080 - 4 109.470 0.000368064 360 - 70000 284.84858 -3328.5722 663.16441 -3991.7366 838.7168 17478.234 -22312.371 305.60153 1858.4053 10730.689 1.0178365 - 71000 288.96982 -3336.8075 632.59462 -3969.4022 721.34557 17618.26 -22313.71 291.51426 -485.12472 10915.202 1.0006307 - 72000 292.86122 -3372.9836 633.94061 -4006.9242 789.81872 17513.962 -22315.329 292.13453 798.73089 10780.247 1.0131574 - 73000 296.0396 -3339.3818 654.51208 -3993.8939 752.75711 17558.613 -22310.988 301.61434 -100.71711 10936.077 0.99872075 - 74000 300.18364 -3379.1308 640.734 -4019.8648 735.38166 17553.706 -22313.875 295.26508 -389.56107 10809.212 1.0104425 - 75000 304.50676 -3381.0184 684.74961 -4065.768 830.524 17411.577 -22313.826 315.5485 1554.9939 10656.731 1.0249003 - 76000 308.77905 -3326.5634 670.98264 -3997.5461 694.27561 17617.307 -22314.657 309.20436 -946.42748 10871.092 1.0046909 - 77000 313.03863 -3384.0803 655.38741 -4039.4677 706.1512 17566.284 -22316.466 302.01771 -1338.0491 11006.129 0.99236405 - 78000 317.25955 -3383.662 629.88433 -4013.5464 768.72095 17523.544 -22313.939 290.2653 307.79497 10890.947 1.0028592 - 79000 321.47464 -3315.5754 652.37691 -3967.9523 737.01221 17599.861 -22313.462 300.6304 -577.60038 11049.18 0.98849752 -SHAKE stats (type/ave/delta/count) on step 80000 - 3 1.00003 8.86345e-06 1080 - 4 109.470 0.000872148 360 - 80000 325.75233 -3346.6562 641.33001 -3987.9862 758.65939 17561.993 -22314.188 295.53973 228.86301 10833.877 1.008142 - 81000 329.95741 -3352.7753 663.88721 -4016.6625 791.65766 17503.003 -22317.392 305.93462 369.53927 10909.866 1.0011201 - 82000 334.21301 -3375.0599 651.60291 -4026.6628 765.87638 17511.155 -22310.336 300.27373 254.52107 10840.431 1.0075325 - 83000 337.96697 -3352.3263 655.52411 -4007.8504 760.55586 17540.869 -22315.553 302.08071 870.50484 10579.945 1.0323387 - 84000 342.10684 -3340.1973 671.65652 -4011.8538 698.30558 17596.471 -22314.185 309.5149 -908.66182 10714.444 1.0193797 - 85000 346.39373 -3336.8023 639.00281 -3975.8051 733.77077 17596.591 -22314.314 294.46731 -330.76692 10916.41 1.0005201 - 86000 350.70137 -3419.7187 652.70466 -4072.4233 746.97823 17489.025 -22316.042 300.78144 -86.981201 10572.153 1.0330995 - 87000 355.05063 -3322.5133 664.41521 -3986.9285 749.03153 17570.293 -22314.196 306.17793 -27.619453 10981.829 0.99455989 - 88000 359.31676 -3345.2094 648.61432 -3993.8237 714.94782 17595.154 -22313.023 298.89651 -1348.3391 11015.613 0.99150963 - 89000 363.71933 -3377.7344 649.88753 -4027.6219 747.8202 17535.391 -22317.657 299.48324 209.96834 10821.465 1.0092983 -SHAKE stats (type/ave/delta/count) on step 90000 - 3 0.999955 1.16511e-05 1080 - 4 109.470 0.000982451 360 - 90000 368.0071 -3363.739 685.48371 -4049.2227 731.54305 17528.508 -22313.641 315.88678 -1241.212 11227.137 0.97282919 - 91000 371.842 -3321.1475 657.76125 -3978.9087 715.68964 17616.034 -22317.973 303.11163 -454.01622 10869.357 1.0048513 - 92000 375.9298 -3323.8803 646.55648 -3970.4368 764.39738 17574.695 -22314.881 297.94822 899.02976 10644.844 1.0260448 - 93000 379.99379 -3401.0218 633.06957 -4034.0914 729.87916 17548.092 -22315.948 291.73313 -353.41692 10676.061 1.0230447 - 94000 384.27653 -3374.2231 624.8233 -3999.0464 753.96264 17557.057 -22313.546 287.93306 -461.12729 11042.685 0.98907892 - 95000 388.60609 -3298.6684 667.59331 -3966.2617 738.81741 17606.028 -22315.582 307.64248 114.43443 11008.107 0.99218574 - 96000 392.99546 -3378.3706 629.59222 -4007.9629 787.41575 17512.317 -22312.414 290.13069 747.53444 10733.563 1.0175639 - 97000 396.65142 -3380.722 653.28601 -4034.008 822.07512 17454.463 -22316.475 301.04934 1198.774 10796.804 1.0116037 - 98000 400.75568 -3355.6986 642.73642 -3998.435 780.62516 17534.056 -22317.454 296.18784 738.61094 10863.69 1.0053754 - 99000 405.00264 -3320.635 669.73874 -3990.3737 808.22188 17513.709 -22317.139 308.63114 1342.8637 10804.108 1.0109198 -SHAKE stats (type/ave/delta/count) on step 100000 - 3 0.999907 5.53748e-06 1080 - 4 109.470 0.000492243 360 - 100000 409.1613 -3379.1288 637.07131 -4016.2001 809.21588 17483.868 -22315.827 293.57723 1123.6879 10731.487 1.0177608 - 101000 413.41952 -3326.3461 645.6819 -3972.028 716.45813 17621.375 -22316.344 297.54519 -770.02399 10894.216 1.0025583 - 102000 417.66489 -3356.1916 646.87936 -4003.071 784.47825 17518.631 -22314.921 298.09701 1098.5509 10574.686 1.0328522 - 103000 421.7786 -3381.419 647.40035 -4028.8194 766.61764 17513.229 -22313.354 298.33709 128.84441 10747.346 1.016259 - 104000 425.99381 -3387.7396 649.99684 -4037.7365 772.20763 17499.733 -22312.532 299.53361 218.37699 10665.363 1.0240708 - 105000 430.20474 -3412.4805 625.33306 -4037.8136 779.45315 17494.366 -22317.374 288.16797 -51.302187 10989.368 0.99387761 - 106000 434.50313 -3370.9314 633.14882 -4004.0802 705.76397 17602.705 -22316.918 291.76966 -1125.509 10788.972 1.0123381 - 107000 438.72955 -3375.706 644.89735 -4020.6033 774.12045 17515.57 -22314.252 297.18365 208.48181 10894.481 1.0025339 - 108000 442.4809 -3392.3969 625.01762 -4017.4146 725.2119 17564.769 -22314.484 288.02261 -656.03057 10777.962 1.0133722 - 109000 445.7543 -3336.9327 642.73182 -3979.6645 727.34604 17604.163 -22314.927 296.18572 -169.73379 10734.66 1.0174599 -SHAKE stats (type/ave/delta/count) on step 110000 - 3 0.999958 1.46068e-05 1080 - 4 109.470 0.00156608 360 - 110000 449.76456 -3418.9203 630.67977 -4049.6001 725.16294 17529.612 -22311.465 290.63186 -841.70585 10685.715 1.0221203 - 111000 454.0913 -3338.4518 681.72996 -4020.1818 751.77956 17536.175 -22314.67 314.15697 298.68303 10733.342 1.0175849 - 112000 458.22548 -3321.2259 647.05007 -3968.276 780.81855 17553.28 -22310.439 298.17567 768.50566 10871.395 1.0046628 - 113000 462.51406 -3324.0148 665.85949 -3989.8743 711.73891 17605.12 -22316.797 306.84349 -358.01643 10722.717 1.0185932 - 114000 466.68553 -3411.8415 647.10972 -4058.9512 723.99812 17526.441 -22315.297 298.20316 -832.10711 10723.232 1.0185443 - 115000 471.02203 -3389.5568 690.55297 -4080.1097 805.58046 17425.555 -22315.281 318.22282 761.17043 10648.749 1.0256685 - 116000 475.27169 -3330.3085 680.58102 -4010.8895 681.99802 17617.744 -22315.784 313.62751 -1537.4523 10979.175 0.99480032 - 117000 479.52084 -3388.8848 675.01295 -4063.8977 802.81085 17436.83 -22312.953 311.06162 656.53075 10728.845 1.0180114 - 118000 483.68493 -3380.7744 644.08813 -4024.8625 742.41248 17541.86 -22313.739 296.81074 124.31252 10681.443 1.0225292 - 119000 488.01352 -3305.1595 670.78451 -3975.944 742.15081 17588.281 -22314.243 309.11305 -92.347717 10995.422 0.99333037 -SHAKE stats (type/ave/delta/count) on step 120000 - 3 1.00000 4.74106e-06 1080 - 4 109.470 0.000497983 360 - 120000 492.17518 -3377.274 635.63503 -4012.909 745.55355 17549.943 -22315.962 292.91536 149.87249 10763.401 1.0147431 - 121000 496.42477 -3401.5208 622.49295 -4024.0138 727.0491 17554.872 -22314.298 286.85918 -891.63088 10808.157 1.0105411 - 122000 500.57298 -3372.4346 630.32765 -4002.7622 749.7983 17553.66 -22313.201 290.4696 181.07348 10618.033 1.0286356 - 123000 503.74827 -3340.5839 627.7153 -3968.2992 771.62853 17567.616 -22313.608 289.26576 622.10207 10868.665 1.0049153 - 124000 507.56519 -3342.7999 658.51076 -4001.3106 750.53325 17552.867 -22313.913 303.45702 79.26187 10700.54 1.0207043 - 125000 511.80209 -3373.7279 637.05181 -4010.7797 747.33446 17550.331 -22314.248 293.56824 -310.46759 11002.744 0.99266937 - 126000 515.96011 -3369.0202 663.09514 -4032.1154 749.49654 17529.437 -22317.421 305.56961 -167.7698 10729.731 1.0179274 - 127000 520.37414 -3338.8148 629.15621 -3967.971 757.92059 17574.534 -22310.425 289.92977 398.94657 10799.735 1.0113291 - 128000 524.72468 -3391.1894 647.92004 -4039.1094 776.29355 17493.662 -22317.201 298.57657 257.64635 10759.364 1.0151238 - 129000 529.08384 -3427.856 629.84651 -4057.7025 812.19617 17440.237 -22316.371 290.24787 547.30215 10956.976 0.99681584 -SHAKE stats (type/ave/delta/count) on step 130000 - 3 0.999991 5.26714e-06 1080 - 4 109.470 0.000420678 360 - 130000 533.45405 -3404.5935 639.62949 -4044.223 806.81825 17457.361 -22315.36 294.7561 710.92096 10846.002 1.007015 - 131000 537.88579 -3309.051 654.61335 -3963.6644 753.85956 17590.32 -22315.303 301.66101 737.95758 10648.344 1.0257076 - 132000 542.17777 -3304.5124 686.06059 -3990.573 716.05037 17599.685 -22312.743 316.15263 -479.34389 11016.27 0.99145057 - 133000 546.48513 -3350.4459 647.00954 -3997.4554 759.95988 17550.822 -22314.965 298.157 90.953212 10847.988 1.0068307 - 134000 550.75368 -3310.4268 654.84748 -3965.2743 678.00057 17663.388 -22312.621 301.7689 -1371.0638 11136.216 0.98077178 - 135000 555.02274 -3324.4348 633.35139 -3957.7862 704.56813 17644.762 -22314.734 291.863 -729.39171 10919.669 1.0002214 - 136000 559.33736 -3385.8694 636.62525 -4022.4946 731.46602 17555.04 -22315.172 293.37167 -412.08521 10851.285 1.0065247 - 137000 563.44175 -3306.6364 652.70971 -3959.3461 783.91194 17565.839 -22314.436 300.78376 799.07297 10813.32 1.0100586 - 138000 567.5057 -3352.8506 644.09762 -3996.9482 764.69817 17545.799 -22315.219 296.81512 -51.958642 11058.722 0.98764455 - 139000 571.46725 -3374.4739 673.9423 -4048.4162 802.03336 17455.899 -22313.903 310.56824 730.0661 10920.81 1.0001169 -SHAKE stats (type/ave/delta/count) on step 140000 - 3 0.999970 6.84818e-06 1080 - 4 109.470 0.000601798 360 - 140000 575.30027 -3331.9174 667.09072 -3999.0081 718.54881 17595.887 -22317.132 307.41087 -691.15946 10812.397 1.0101448 - 141000 578.92285 -3333.4055 636.43736 -3969.8428 743.28406 17594.341 -22317.085 293.28509 5.614416 10972.499 0.9954056 - 142000 583.16212 -3416.7409 641.93205 -4058.673 741.60133 17507.66 -22317.612 295.81717 -652.40848 10684.518 1.0222349 - 143000 587.48467 -3370.8275 640.95318 -4011.7807 786.00096 17502.94 -22312.728 295.36609 709.43779 10811.657 1.0102139 - 144000 591.77897 -3398.7505 621.60939 -4020.3599 796.80831 17483.538 -22313.058 286.45202 685.37056 10706.568 1.0201296 - 145000 596.00437 -3413.3399 642.87996 -4056.2198 791.97674 17459.768 -22314.709 296.25399 230.33609 11119.471 0.98224878 - 146000 599.61806 -3359.094 651.39236 -4010.4864 788.18897 17509.784 -22316.249 300.1767 505.63753 10787.755 1.0124522 - 147000 603.60212 -3361.8144 634.34941 -3996.1638 747.47891 17559.921 -22311.413 292.32291 223.89823 10803.722 1.010956 - 148000 607.9302 -3280.3082 678.5493 -3958.8575 705.21274 17641.826 -22313.582 312.69125 -660.22848 10882.947 1.0035964 - 149000 612.37016 -3435.307 610.78568 -4046.0927 752.69304 17509.35 -22315.76 281.4642 -1026.2697 11235.677 0.97208976 -SHAKE stats (type/ave/delta/count) on step 150000 - 3 1.00005 1.12924e-05 1080 - 4 109.470 0.00108199 360 - 150000 616.62362 -3390.2989 655.90452 -4046.2035 821.0517 17441.591 -22315.07 302.25601 981.69651 10971.048 0.99553728 - 151000 620.13804 -3398.7445 647.07568 -4045.8202 775.14582 17489.437 -22315.581 298.18747 -164.89353 10822.759 1.0091777 - 152000 623.36984 -3382.067 636.69158 -4018.7586 795.78608 17489.608 -22313.278 293.40224 1072.5766 10929.671 0.99930606 - 153000 627.03867 -3335.6538 635.21979 -3970.8736 728.72843 17612.192 -22316.915 292.724 -357.8773 10903.509 1.0017039 - 154000 630.25923 -3368.797 685.4878 -4054.2848 760.9996 17494.276 -22316.242 315.88867 -351.69682 10859.246 1.0057868 - 155000 634.08394 -3356.0846 662.68125 -4018.7658 795.11895 17492.068 -22313.584 305.37888 640.80087 10862.388 1.0054959 - 156000 638.02558 -3395.2825 649.73233 -4045.0148 788.10041 17475.008 -22315.17 299.41172 403.28473 10954.126 0.99707511 - 157000 642.12841 -3357.6385 627.76844 -3985.4069 737.01089 17585.153 -22316.664 289.29025 -69.270382 10739.367 1.017014 - 158000 645.77844 -3345.6959 673.0837 -4018.7796 799.08545 17487.915 -22315.17 310.17257 857.42829 10799.563 1.0113453 - 159000 648.46757 -3420.313 645.08056 -4065.3935 772.46793 17463.525 -22314.571 297.26808 158.41633 10620.073 1.028438 -SHAKE stats (type/ave/delta/count) on step 160000 - 3 0.999895 4.45080e-06 1080 - 4 109.470 0.000364200 360 - 160000 652.25053 -3332.3761 636.03364 -3968.4098 712.72567 17622.773 -22311.053 293.09905 -724.9172 10888.267 1.0031061 - 161000 656.32492 -3353.4814 637.1959 -3990.6773 774.257 17536.15 -22308.757 293.63464 647.48974 10818.479 1.009577 - 162000 659.75678 -3376.9258 657.69241 -4034.6182 831.51172 17435.91 -22311.663 303.07991 997.01751 10895.326 1.0024562 - 163000 663.0625 -3339.5607 646.5815 -3986.1422 779.26971 17539.746 -22312.381 297.95975 336.29077 10924.65 0.99976534 - 164000 666.26292 -3395.4429 646.54844 -4041.9913 799.08724 17464.555 -22314.82 297.94451 602.49554 10819.818 1.009452 - 165000 669.66464 -3350.0015 636.9097 -3986.9112 769.99729 17549.754 -22312.001 293.50275 446.39901 10925.409 0.99969593 - 166000 672.35574 -3289.547 653.3121 -3942.8591 757.0573 17601.149 -22309.639 301.06136 206.46443 11018.769 0.99122564 - 167000 675.46862 -3373.8905 658.49429 -4032.3848 787.27983 17485.983 -22313.392 303.44943 178.25566 11037.431 0.98954977 - 168000 679.51887 -3329.5745 679.04222 -4008.6167 766.3928 17536.593 -22315.526 312.9184 398.37614 10760.589 1.0150082 - 169000 682.66962 -3310.3008 650.48051 -3960.7813 744.25818 17599.931 -22313.033 299.7565 -267.68377 11132.261 0.98112028 -SHAKE stats (type/ave/delta/count) on step 170000 - 3 1.00001 3.51796e-06 1080 - 4 109.470 0.000358378 360 - 170000 685.33278 -3319.1333 671.06336 -3990.1967 725.92994 17592.209 -22314.101 309.24155 97.432748 10758.584 1.0151974 - 171000 688.5539 -3334.2914 693.18136 -4027.4728 802.70835 17476.168 -22310.315 319.43404 775.29388 10850.725 1.0065767 - 172000 692.58723 -3337.9623 639.43401 -3977.3963 737.32029 17587.725 -22309.115 294.66602 -14.139084 10895.615 1.0024296 - 173000 695.67623 -3351.6976 651.32706 -4003.0246 738.88287 17564.623 -22314.485 300.14661 -777.92789 11047.561 0.98864237 - 174000 698.54102 -3333.2098 630.74778 -3963.9576 691.97401 17648.55 -22312.449 290.6632 -483.30753 10663.136 1.0242847 - 175000 702.0729 -3417.4975 636.70792 -4054.2054 792.6944 17459.423 -22313.863 293.40977 230.88591 10812.507 1.0101346 - 176000 705.6927 -3345.3018 666.74221 -4012.044 742.55035 17546.624 -22310.181 307.25027 -772.68416 11106.878 0.98336246 - 177000 709.60498 -3358.5634 666.17613 -4024.7395 748.84114 17535.418 -22314.683 306.98941 -177.99133 10941.827 0.99819592 - 178000 713.7446 -3413.9574 639.39507 -4053.3525 798.894 17455.216 -22313 294.64807 701.67193 10839.692 1.0076012 - 179000 717.0291 -3418.8753 622.60751 -4041.4828 824.18877 17441.47 -22314.188 286.91197 965.06211 10884.398 1.0034626 -SHAKE stats (type/ave/delta/count) on step 180000 - 3 1.00005 8.31961e-06 1080 - 4 109.470 0.000688059 360 - 180000 720.83242 -3420.4569 623.03644 -4043.4933 789.16174 17474.869 -22313.987 287.10963 153.74206 10738.871 1.017061 - 181000 724.77967 -3365.0247 656.84842 -4021.8731 746.91947 17537.283 -22312.222 302.69098 -132.04244 10825.334 1.0089376 - 182000 728.55006 -3379.0996 658.5626 -4037.6622 753.17848 17520.689 -22315.651 303.48092 -308.96379 10780.078 1.0131732 - 183000 731.97468 -3388.2145 644.50941 -4032.7239 748.50783 17529.879 -22316.17 297.00488 -745.98994 10962.357 0.99632648 - 184000 736.11807 -3294.4619 680.16572 -3974.6276 725.98582 17602.879 -22309.925 313.43613 -341.2332 10939.62 0.99839726 - 185000 739.852 -3405.1591 611.71376 -4016.8729 801.21576 17489.423 -22315.657 281.89188 622.18862 10838.298 1.0077308 - 186000 744.05019 -3353.869 677.34077 -4031.2098 731.34532 17547.354 -22316.331 312.13433 -438.92439 10805.21 1.0108167 - 187000 747.66772 -3411.1779 634.8387 -4046.0166 755.70886 17506.464 -22316.054 292.54839 -601.96961 10814.784 1.0099218 - 188000 751.93383 -3327.0099 668.32855 -3995.3385 674.90121 17639.189 -22315.095 307.98129 -1741.4967 11126.6 0.98161939 - 189000 756.12057 -3303.6984 678.00881 -3981.7072 782.73866 17543.392 -22314.833 312.44218 605.86538 11071.416 0.98651217 -SHAKE stats (type/ave/delta/count) on step 190000 - 3 1.00011 8.40288e-06 1080 - 4 109.470 0.00110817 360 - 190000 760.25745 -3398.5909 656.78171 -4055.3726 707.98778 17544.713 -22313.374 302.66024 -1247.2821 10912.415 1.0008863 - 191000 764.18229 -3379.0588 674.06349 -4053.1223 774.49573 17480.215 -22315.865 310.62408 146.06212 10793.537 1.0119099 - 192000 767.59673 -3377.3368 668.02518 -4045.3619 762.18157 17502.175 -22316.691 307.84149 -236.87468 10831.405 1.0083721 - 193000 771.27328 -3405.2027 636.10259 -4041.3053 770.55208 17496.057 -22312.999 293.13082 173.05576 10629.831 1.0274939 - 194000 775.52283 -3350.1746 683.74561 -4033.9202 748.81766 17526.181 -22316.795 315.08583 -10.673985 10702.203 1.0205457 - 195000 779.19936 -3330.5834 659.48626 -3990.0696 703.96183 17607.325 -22310.565 303.90656 -854.26013 10953.245 0.99715534 - 196000 783.46097 -3381.1174 654.79277 -4035.9102 769.55144 17504.758 -22317.236 301.74369 301.03667 10764.79 1.0146122 - 197000 787.58985 -3356.732 644.7301 -4001.4621 761.7726 17544.608 -22316.068 297.10658 338.5254 10686.13 1.0220807 - 198000 791.91392 -3406.9313 668.54116 -4075.4725 779.38519 17458.959 -22318.015 308.07926 134.57429 10708.349 1.0199599 - 199000 796.11785 -3356.77 644.15677 -4000.9268 733.23271 17572.525 -22312.786 296.84237 -698.20696 10953.719 0.99711224 -SHAKE stats (type/ave/delta/count) on step 200000 - 3 1.00005 3.69605e-06 1080 - 4 109.470 0.000377611 360 - 200000 800.35927 -3423.5366 625.7323 -4049.2689 813.19759 17443.921 -22313.969 288.35195 556.33506 10934.774 0.99883975 -Loop time of 800.359 on 12 procs for 200000 steps with 1089 atoms + 0 0 798.08888 972.9364 -174.84752 -201.6326 19449.757 -19423.16 448.35165 1094.5342 19438.038 0.56189244 + 1000 1.6227639 -3135.9243 629.54322 -3765.4676 732.54113 15141.62 -19640.497 290.10811 -234.59752 13323.595 0.81975524 + 2000 4.3550149 -3333.4048 628.81546 -3962.2203 771.57676 14914.189 -19648.873 289.77274 -306.28703 11774.436 0.92761017 + 3000 7.2743737 -3309.7195 677.89703 -3987.6166 757.99659 14902.361 -19649.323 312.39067 383.0691 10832.367 1.0082825 + 4000 10.112018 -3314.5067 641.13741 -3955.6441 769.70713 14921.613 -19647.838 295.45098 510.27803 10888.206 1.0031117 + 5000 12.706124 -3371.0779 621.77548 -3992.8534 790.65314 14864.613 -19649.217 286.52855 954.94335 10827.277 1.0087566 + 6000 15.489237 -3353.7143 662.53154 -4016.2459 744.67602 14889.993 -19652.3 305.30989 -422.11945 10980.311 0.99469738 + 7000 18.236457 -3360.1226 638.50387 -3998.6265 739.96323 14908.61 -19648.408 294.23739 -397.77334 10917.97 1.0003771 + 8000 21.113473 -3350.5189 659.78194 -4010.3009 763.57322 14874.976 -19650.722 304.04281 58.154192 10905.304 1.0015389 + 9000 23.987032 -3396.809 626.60232 -4023.4113 776.04899 14849.476 -19650.05 288.75287 263.83864 10861.498 1.0055783 + 10000 27.076899 -3394.4848 642.63639 -4037.1212 711.4545 14901.365 -19651.143 296.14175 -1267.145 10904.447 1.0016176 + 11000 30.184956 -3297.1389 686.72595 -3983.8649 753.45058 14907.57 -19646.446 316.45924 441.31675 10709.186 1.0198802 + 12000 32.719707 -3411.7157 634.98327 -4046.699 757.47342 14841.968 -19647.665 292.61501 -70.867985 10726.666 1.0182182 + 13000 35.727222 -3374.9645 634.51906 -4009.4836 715.92455 14921.027 -19648.011 292.40109 -665.68165 10807.776 1.0105767 + 14000 38.770042 -3438.3513 638.93389 -4077.2852 724.17831 14845.131 -19648.377 294.43555 -1171.5416 10807.455 1.0106067 + 15000 41.35641 -3365.0228 644.87938 -4009.9021 827.30298 14811.105 -19649.786 297.17537 1095.495 10900.078 1.0020191 + 16000 44.198681 -3365.6605 640.00578 -4005.6663 733.30864 14911.539 -19651.433 294.9295 -893.58882 11099.467 0.98401905 + 17000 47.004999 -3412.1185 652.8766 -4064.9951 808.29086 14774.583 -19649.833 300.86067 775.16386 10832.393 1.0082802 + 18000 49.307934 -3413.1241 642.52146 -4055.6455 779.41048 14813.756 -19650.103 296.08878 239.37739 10770.676 1.0140577 + 19000 52.516104 -3392.8412 652.52618 -4045.3674 780.92671 14821.147 -19649.131 300.69919 -21.897655 10966.136 0.99598314 + 20000 55.649319 -3330.7426 663.82659 -3994.5692 737.44583 14915.667 -19651.054 305.90668 -465.12194 10903.468 1.0017076 + 21000 58.277268 -3329.3496 676.78976 -4006.1393 709.91532 14929.303 -19647.492 311.88041 -877.40985 10982.77 0.99447473 + 22000 60.472235 -3370.5698 636.53863 -4007.1085 773.13288 14865.407 -19649.07 293.33176 563.27108 10931.735 0.99911745 + 23000 62.767962 -3349.9273 656.01208 -4005.9394 756.49013 14886.996 -19651.417 302.30557 34.763751 10860.428 1.0056774 + 24000 65.937963 -3325.3063 672.60215 -3997.9084 760.64327 14886.531 -19647.632 309.95067 -164.43976 10936.076 0.99872082 + 25000 69.103421 -3358.178 677.71691 -4035.8949 755.15482 14857.343 -19650.872 312.30766 -84.92193 10843.837 1.0072161 + 26000 71.851329 -3347.382 672.1553 -4019.5373 750.87566 14875.682 -19648.128 309.74474 -450.18098 11156.794 0.97896283 + 27000 74.118636 -3373.0732 664.42954 -4037.5027 805.42361 14801.784 -19647.775 306.18454 615.21813 11013.134 0.99173282 + 28000 76.02629 -3405.9581 640.38635 -4046.3444 755.70742 14842.59 -19647.534 295.10488 -682.91397 10977.214 0.99497801 + 29000 77.94268 -3391.7825 660.70223 -4052.4848 741.10988 14850.358 -19646.019 304.4669 -335.54942 10759.014 1.0151568 + 30000 79.874011 -3420.3523 619.13732 -4039.4897 748.84158 14856.835 -19647.895 285.31283 -555.95656 10817.844 1.0096362 + 31000 82.529485 -3418.7423 636.16294 -4054.9052 743.02294 14850.469 -19651.029 293.15863 -960.36278 11038.486 0.98945511 + 32000 85.405709 -3298.6451 710.74972 -4009.3948 713.81064 14923.742 -19648.983 327.52995 -906.58524 10949.584 0.99748877 + 33000 88.43898 -3345.6779 666.60707 -4012.285 733.59753 14901.4 -19650.877 307.18799 -612.23666 10913.444 1.000792 + 34000 91.49661 -3398.4259 651.70407 -4050.13 728.38362 14868.157 -19648.637 300.32034 -949.57274 10826.612 1.0088185 + 35000 94.396664 -3335.5822 679.38748 -4014.9697 748.94256 14883.767 -19650.181 313.0775 -113.94404 10846.052 1.0070104 + 36000 96.385906 -3444.994 658.12175 -4103.1157 774.99324 14770.478 -19651.116 303.27776 -101.7667 10635.157 1.0269793 + 37000 98.378928 -3404.8312 649.64154 -4054.4727 876.87186 14716.949 -19649.753 299.36988 2649.1268 10507.427 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10842.157 1.0073721 + 178000 508.26742 -3366.5327 658.07457 -4024.6072 737.87074 14884.423 -19650.094 303.25602 -491.38544 11016.79 0.99140371 + 179000 511.57476 -3434.1251 629.75987 -4063.885 773.094 14804.889 -19647.271 290.20795 -650.98858 10960.219 0.99652083 + 180000 514.70512 -3383.3969 679.47789 -4062.8748 791.28905 14794.776 -19652.651 313.11917 390.13227 10803.493 1.0109774 + 181000 517.97242 -3388.246 636.14319 -4024.3892 823.56405 14798.147 -19650.585 293.14953 1415.4269 10861.759 1.0055541 + 182000 521.23139 -3408.0717 650.85109 -4058.9228 787.82137 14799.668 -19650.028 299.92727 -53.738357 10976.988 0.99499849 + 183000 524.54272 -3340.7676 643.08656 -3983.8542 743.8686 14917.46 -19648.747 296.3492 -242.82649 11011.924 0.99184185 + 184000 527.74844 -3433.1964 607.55441 -4040.7509 760.56557 14846.307 -19651.15 279.97516 -197.28739 10818.803 1.0095467 + 185000 530.94582 -3401.7191 644.98431 -4046.7034 753.52973 14846.192 -19648.963 297.22372 13.718959 10734.268 1.0174971 + 186000 534.12608 -3423.214 645.14548 -4068.3595 824.69067 14753.103 -19649.007 297.298 897.60049 10756.426 1.0154011 + 187000 537.23581 -3344.7412 649.84528 -3994.5864 752.1529 14901.88 -19652.455 299.46377 -316.55785 10904.143 1.0016456 + 188000 539.86768 -3324.6336 669.85221 -3994.4858 782.33881 14869.239 -19648.467 308.68343 344.3233 10934.187 0.99889334 + 189000 542.81487 -3337.352 659.23929 -3996.5913 737.23792 14910.279 -19647.745 303.79275 -427.15321 11004.478 0.99251298 + 190000 545.85026 -3408.1123 677.18274 -4085.295 814.76646 14747.084 -19649.094 312.0615 265.85399 10972.917 0.99536771 + 191000 548.22635 -3374.5792 652.43146 -4027.0106 798.72937 14819.149 -19648.559 300.65554 589.27577 10894.944 1.0024913 + 192000 550.15801 -3380.4072 663.81497 -4044.2222 764.97864 14837.259 -19648.504 305.90133 24.769315 10859.15 1.0057958 + 193000 552.10156 -3333.7718 665.59132 -3999.3631 777.8822 14869.312 -19650.441 306.71991 341.07365 10920.172 1.0001753 + 194000 554.11349 -3353.0683 659.14773 -4012.2161 728.41507 14904.858 -19649.309 303.75055 -526.17181 10900.056 1.0020212 + 195000 556.0744 -3353.3614 680.88951 -4034.2509 733.19005 14881.482 -19651.024 313.76967 -818.00122 10917.711 1.0004008 + 196000 558.79417 -3344.6073 652.72643 -3997.3337 746.06025 14902.023 -19648.103 300.79147 -542.4291 10965.793 0.99601433 + 197000 561.88103 -3361.3955 649.81715 -4011.2127 778.20383 14857.622 -19650.459 299.45081 758.15369 10855.892 1.0060976 + 198000 564.71123 -3375.0547 639.90978 -4014.9644 769.46044 14864.345 -19651.635 294.88526 541.36956 10764.059 1.0146811 + 199000 566.62662 -3340.6462 680.56676 -4021.2129 742.41536 14883.325 -19650.541 313.62094 -242.81889 10781.093 1.0130778 + 200000 568.5192 -3392.5132 655.59989 -4048.1131 788.37821 14810.426 -19650.31 302.11563 452.50967 10884.769 1.0034285 +Loop time of 568.519 on 12 procs for 200000 steps with 1089 atoms -Performance: 43.181 ns/day, 0.556 hours/ns, 249.888 timesteps/s -91.3% CPU use with 12 MPI tasks x 1 OpenMP threads +Performance: 30.395 ns/day, 0.790 hours/ns, 351.791 timesteps/s +93.1% CPU use with 12 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 222.45 | 250.79 | 278.82 | 92.4 | 31.33 -Bond | 0.21893 | 0.32215 | 0.47516 | 15.7 | 0.04 -Kspace | 256.28 | 284.76 | 312.59 | 86.6 | 35.58 -Neigh | 40.814 | 40.918 | 41.004 | 0.9 | 5.11 -Comm | 64.501 | 69.824 | 74.523 | 48.3 | 8.72 -Output | 0.012321 | 0.012748 | 0.01687 | 1.1 | 0.00 -Modify | 136.74 | 142.94 | 149.79 | 45.2 | 17.86 -Other | | 10.79 | | | 1.35 +Pair | 225.29 | 244.44 | 283.93 | 111.9 | 43.00 +Bond | 0.13517 | 0.2753 | 1.2102 | 54.4 | 0.05 +Kspace | 121.44 | 161.43 | 181.09 | 137.9 | 28.40 +Neigh | 20.445 | 20.505 | 20.539 | 0.7 | 3.61 +Comm | 53.62 | 59.557 | 62.217 | 42.3 | 10.48 +Output | 0.012041 | 0.012435 | 0.016413 | 1.1 | 0.00 +Modify | 57.983 | 65.646 | 81.081 | 108.2 | 11.55 +Other | | 16.66 | | | 2.93 -Nlocal: 90.7500 ave 102 max 80 min -Histogram: 1 0 1 2 3 1 3 0 0 1 -Nghost: 3767.42 ave 3823 max 3690 min -Histogram: 2 0 1 0 1 1 3 0 2 2 -Neighs: 32176.0 ave 37519 max 29483 min -Histogram: 2 2 2 2 1 1 1 0 0 1 +Nlocal: 90.7500 ave 101 max 83 min +Histogram: 3 1 1 2 0 1 0 1 1 2 +Nghost: 3759.42 ave 3809 max 3712 min +Histogram: 2 0 0 3 2 1 1 0 2 1 +Neighs: 32260.6 ave 36917 max 28405 min +Histogram: 1 1 2 4 0 0 1 1 0 2 -Total # of neighbors = 386112 -Ave neighs/atom = 354.55647 +Total # of neighbors = 387127 +Ave neighs/atom = 355.48852 Ave special neighs/atom = 2.0495868 -Neighbor list builds = 16471 -Dangerous builds = 2628 +Neighbor list builds = 8468 +Dangerous builds = 4 reset_timestep 0 +unfix NPT +fix NVT all nvt temp ${TK} ${TK} 100 +fix NVT all nvt temp 300 ${TK} 100 +fix NVT all nvt temp 300 300 100 variable dlambda equal 1.0 variable minusdl equal -1.0 -variable dqC equal 0.48*v_dlambda-0.24*(1.0-v_dlambda) -variable dqH equal 0.06*(1.0-v_dlambda) +variable dqC equal (0.48+0.24)*v_dlambda +variable dqH equal -0.06*v_dlambda variable dqF equal -0.12*v_dlambda -compute FEP all fep ${temp} pair lj/cut/coul/long/soft lambda 2 4*5 v_minusdl pair lj/cut/coul/long/soft lambda 3 4*5 v_dlambda atom charge 1 v_dqC atom charge 2 v_dqH atom charge 3 v_dqF +compute FEP all fep ${TK} pair lj/cut/coul/long/soft lambda 2 4*5 v_minusdl pair lj/cut/coul/long/soft lambda 3 4*5 v_dlambda atom charge 1 v_dqC atom charge 2 v_dqH atom charge 3 v_dqF compute FEP all fep 300 pair lj/cut/coul/long/soft lambda 2 4*5 v_minusdl pair lj/cut/coul/long/soft lambda 3 4*5 v_dlambda atom charge 1 v_dqC atom charge 2 v_dqH atom charge 3 v_dqF fix FEP all ave/time 1 1 100 c_FEP[1] c_FEP[2] file bar01.fep @@ -430,13 +371,13 @@ dump_modify TRAJ element C H F H O run 500000 PPPM initialization ... using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339) - G vector (1/distance) = 0.30755632 - grid = 20 20 20 + G vector (1/distance) = 0.26771633 + grid = 12 12 12 stencil order = 5 - estimated absolute RMS force accuracy = 0.0025998309 - estimated relative force accuracy = 7.8293134e-06 + estimated absolute RMS force accuracy = 0.025848288 + estimated relative force accuracy = 7.7841351e-05 using double precision FFTW3 - 3d grid and FFT values/proc = 4046 800 + 3d grid and FFT values/proc = 1859 144 FEP settings ... temperature = 300.000000 tail no @@ -467,704 +408,551 @@ Neighbor list info ... pair build: half/bin/newton stencil: half/bin/3d/newton bin: standard -SHAKE stats (type/ave/delta/count) on step 0 - 3 1.00005 3.69605e-06 1080 - 4 109.470 0.000377611 360 -Per MPI rank memory allocation (min/avg/max) = 17.77 | 17.78 | 17.78 Mbytes +Per MPI rank memory allocation (min/avg/max) = 17.62 | 17.63 | 17.63 Mbytes Step CPU TotEng KinEng PotEng E_vdwl E_coul E_long Temp Press Volume Density - 0 0 -3423.5377 625.7323 -4049.27 813.19759 17489.337 -22359.387 288.35195 636.94131 10934.774 0.99883975 - 1000 3.513911 -3380.4754 643.31924 -4023.7947 771.94176 17558.304 -22359.441 296.45642 116.12487 10795.602 1.0117163 - 2000 7.1830449 -3391.0156 633.79814 -4024.8137 790.08928 17531.489 -22354.003 292.06888 379.70895 10747.523 1.0162423 - 3000 10.859024 -3360.4043 654.00792 -4014.4122 790.85986 17548.977 -22362.369 301.38201 1157.8404 10733.857 1.0175361 - 4000 14.494476 -3400.3099 622.22551 -4022.5355 735.17593 17594.379 -22360.472 286.73594 -776.94982 10908.105 1.0012818 - 5000 18.096031 -3290.679 682.52962 -3973.2086 809.7947 17567.425 -22357.776 314.52547 1318.7063 11058.32 0.98768047 - 6000 21.937115 -3371.4598 623.80919 -3995.269 768.25638 17594.496 -22361.787 287.46574 103.36628 10971.656 0.99548207 - 7000 25.636374 -3359.9788 633.6922 -3993.671 772.04452 17583.724 -22356.302 292.02006 355.97842 10781.895 1.0130025 - 8000 29.01047 -3350.9355 631.25037 -3982.1859 683.21758 17687.404 -22358.949 290.8948 -1618.1877 11204.809 0.97476779 - 9000 32.605721 -3331.2884 672.76521 -4004.0536 765.80635 17580.613 -22359.623 310.02581 -46.284718 10895.431 1.0024465 -SHAKE stats (type/ave/delta/count) on step 10000 - 3 1.00004 6.39550e-06 1080 - 4 109.470 0.000460642 360 - 10000 36.227188 -3344.3585 639.56673 -3983.9252 752.35437 17615.501 -22355.951 294.72718 363.40365 10805.244 1.0108136 - 11000 39.833277 -3324.378 632.82665 -3957.2046 723.81479 17670.002 -22355.526 291.62119 -56.669391 10734.154 1.0175079 - 12000 43.563104 -3280.6502 653.92815 -3934.5784 685.5019 17732.891 -22358.636 301.34525 -1081.0791 11006.766 0.99230661 - 13000 47.327767 -3397.6344 652.42056 -4050.055 751.26838 17558.782 -22362.376 300.65052 -779.10042 11027.814 0.99041269 - 14000 51.01789 -3376.9473 674.64057 -4051.5879 759.59137 17543.484 -22358.415 310.89001 -346.61244 10863.764 1.0053685 - 15000 54.163031 -3369.2134 665.75741 -4034.9708 715.43943 17603.897 -22361.833 306.79645 -822.85459 10755.972 1.015444 - 16000 57.785802 -3336.9153 644.77198 -3981.6873 739.73825 17631.459 -22358.195 297.12588 -362.30083 10822.849 1.0091693 - 17000 61.463274 -3378.8408 655.67431 -4034.5151 752.38237 17567.302 -22357.991 302.14992 271.20881 10718.988 1.0189475 - 18000 65.234741 -3354.704 641.72419 -3996.4282 740.87965 17616.163 -22357.763 295.72138 -137.98312 10627.262 1.0277424 - 19000 69.000553 -3363.2439 633.7172 -3996.9611 746.50828 17609.103 -22359.988 292.03158 223.5212 10663.068 1.0242912 -SHAKE stats (type/ave/delta/count) on step 20000 - 3 1.00004 4.70591e-06 1080 - 4 109.470 0.000441922 360 - 20000 72.735197 -3332.9381 644.0566 -3976.9947 813.72664 17562.179 -22357.818 296.79621 1308.9212 10789.602 1.012279 - 21000 75.211063 -3395.1739 634.44855 -4029.6224 740.48992 17585.539 -22359.474 292.3686 -277.68037 10706.013 1.0201825 - 22000 78.82624 -3359.9835 664.04937 -4024.0328 713.77738 17618.933 -22360.917 306.00934 -1005.9887 11101.649 0.9838256 - 23000 82.378628 -3396.8416 637.07877 -4033.9203 838.95867 17484.621 -22362.218 293.58066 1593.6096 10684.715 1.022216 - 24000 85.483053 -3390.9258 648.59928 -4039.5251 740.54948 17575.771 -22360.293 298.88959 -211.65881 10715.306 1.0192977 - 25000 88.926354 -3357.9154 647.17004 -4005.0855 704.73289 17647.198 -22359.829 298.23096 -1169.2497 10960.343 0.99650961 - 26000 91.904876 -3312.6334 644.45987 -3957.0932 773.75889 17621.073 -22358.003 296.98205 1166.2944 10838.08 1.0077511 - 27000 95.383756 -3388.3535 644.92743 -4033.2809 728.45088 17592.051 -22359.314 297.19751 -589.67538 10845.014 1.0071068 - 28000 98.352068 -3358.3554 654.89997 -4013.2554 685.08003 17656.416 -22360.29 301.79309 -2176.3611 11289.884 0.9674224 - 29000 101.43154 -3348.0265 658.46903 -4006.4955 746.53256 17599.266 -22355.911 303.43779 -224.97284 10957.914 0.9967305 -SHAKE stats (type/ave/delta/count) on step 30000 - 3 0.999971 4.28691e-06 1080 - 4 109.470 0.000371223 360 - 30000 104.97145 -3401.315 642.28559 -4043.6006 786.6414 17522.835 -22356.677 295.98009 562.78359 10698.462 1.0209025 - 31000 107.22622 -3343.1835 661.06529 -4004.2488 734.98324 17614.89 -22358.962 304.63421 -350.60632 10901.502 1.0018882 - 32000 110.48585 -3440.4303 600.15158 -4040.5819 796.73107 17518.01 -22359.944 276.56376 511.42724 10716.5 1.0191842 - 33000 114.30937 -3308.4292 684.67886 -3993.1081 750.11673 17612.452 -22359.702 315.51589 -99.288365 10828.357 1.0086559 - 34000 117.75535 -3371.2719 655.12926 -4026.4012 783.63624 17547.176 -22360.932 301.89875 462.39948 10868.759 1.0049065 - 35000 121.16275 -3365.9978 649.19482 -4015.1927 743.62098 17597.168 -22361.048 299.16402 -352.2691 10831.046 1.0084055 - 36000 124.93388 -3380.6624 658.22415 -4038.8865 744.71058 17566.311 -22356.411 303.32495 119.583 10576.71 1.0326545 - 37000 128.64397 -3440.0712 638.08256 -4078.1538 743.37899 17535.513 -22361.364 294.04324 -403.09089 10651.884 1.0253667 - 38000 132.32467 -3379.2592 636.36912 -4015.6283 725.2995 17610.729 -22354.745 293.25364 -528.43868 10781.452 1.0130442 - 39000 135.96877 -3402.1641 676.7599 -4078.924 738.58163 17537.824 -22360.932 311.86665 -954.84362 10856.211 1.0060681 -SHAKE stats (type/ave/delta/count) on step 40000 - 3 1.00006 7.84947e-06 1080 - 4 109.470 0.000837043 360 - 40000 139.67124 -3351.8933 707.86414 -4059.7574 780.19019 17517.079 -22360.488 326.20021 214.03398 10841.122 1.0074683 - 41000 143.28594 -3402.6805 620.59684 -4023.2773 767.79814 17567.274 -22361.998 285.98541 221.76138 10823.761 1.0090842 - 42000 146.98436 -3413.7836 657.13077 -4070.9144 784.76318 17498.377 -22359.692 302.82109 -453.17582 11134.311 0.98093963 - 43000 150.6273 -3372.537 637.70404 -4010.2411 765.26891 17581.152 -22362.724 293.8688 586.74747 10685.187 1.0221709 - 44000 154.28171 -3331.6745 635.10987 -3966.7844 806.76575 17575.712 -22355.871 292.67335 902.61614 10956.19 0.99688728 - 45000 158.01377 -3331.8359 669.60467 -4001.4406 763.58056 17589.333 -22358.147 308.56936 607.89246 10672.207 1.0234141 - 46000 161.72476 -3317.8544 713.11383 -4030.9683 812.44454 17509.598 -22356.898 328.61938 1414.7568 10702.83 1.0204859 - 47000 165.41204 -3414.1603 623.37246 -4037.5328 813.00565 17498.813 -22355.858 287.26448 974.76606 10717.91 1.0190501 - 48000 169.0858 -3407.2416 682.3658 -4089.6074 807.18325 17460.041 -22361.442 314.44998 596.87058 10670.677 1.0235608 - 49000 172.77544 -3362.3982 642.86936 -4005.2676 764.34346 17584.787 -22358.174 296.24911 347.10615 10727.624 1.0181273 -SHAKE stats (type/ave/delta/count) on step 50000 - 3 1.00014 6.84789e-06 1080 - 4 109.470 0.000483123 360 - 50000 176.41083 -3367.4298 656.0874 -4023.5172 737.38691 17594.366 -22361.295 302.34028 -374.61728 10884.878 1.0034184 - 51000 180.00507 -3344.4923 637.9931 -3982.4854 808.13149 17566.717 -22360.848 294.00201 1896.2055 10505.695 1.0396349 - 52000 183.16692 -3326.2978 680.22788 -4006.5257 748.74465 17604.143 -22362.644 313.46478 145.28759 10870.521 1.0047436 - 53000 186.35401 -3331.9884 643.5325 -3975.5209 730.52303 17645.799 -22355.892 296.55469 -220.30489 10891.431 1.0028147 - 54000 190.04555 -3385.3778 635.26714 -4020.645 734.94744 17601.076 -22359.376 292.74583 -453.44188 10777.924 1.0133757 - 55000 193.80602 -3339.5721 664.77537 -4004.3474 771.19812 17578.183 -22360.229 306.3439 105.99179 11084.441 0.98535298 - 56000 197.47558 -3413.3784 627.15278 -4040.5311 780.36049 17535.636 -22361.931 289.00654 697.91297 10482.124 1.0419727 - 57000 201.21843 -3381.4594 643.65142 -4025.1108 728.12934 17600.368 -22358.753 296.6095 -995.71306 11004.622 0.99249993 - 58000 204.96595 -3345.076 638.68946 -3983.7655 709.29298 17654.711 -22354.514 294.32291 -936.65639 10784.1 1.0127954 - 59000 208.68756 -3364.4649 689.3924 -4053.8573 819.78552 17478.408 -22359.451 317.688 681.03399 10913.208 1.0008136 -SHAKE stats (type/ave/delta/count) on step 60000 - 3 0.999866 6.46805e-06 1080 - 4 109.470 0.000585646 360 - 60000 212.49318 -3336.5516 664.44852 -4001.0001 743.09095 17607.274 -22358.026 306.19328 -201.61993 10938.474 0.99850186 - 61000 215.88064 -3321.8519 682.85617 -4004.708 802.51815 17547.426 -22360.165 314.67595 598.17543 10973.358 0.9953277 - 62000 218.15403 -3422.3749 642.62083 -4064.9958 833.76503 17456.953 -22361.532 296.13458 1099.8961 10967.448 0.99586403 - 63000 221.24318 -3426.4034 636.49469 -4062.898 806.40542 17487.614 -22361.227 293.31151 505.8818 10755.778 1.0154623 - 64000 224.09302 -3374.9128 637.76276 -4012.6756 770.00016 17571.239 -22358.349 293.89587 260.21945 10867.622 1.0050117 - 65000 227.45794 -3441.3973 618.77782 -4060.1751 818.84543 17474.606 -22359.095 285.14716 783.57999 10846.997 1.0069226 - 66000 230.94888 -3394.4598 649.48925 -4043.9491 778.42557 17532.39 -22361.434 299.2997 217.14927 10793.497 1.0119137 - 67000 234.24732 -3430.2712 608.76475 -4039.0359 740.7032 17575.919 -22359.822 280.53291 -112.28897 10738.311 1.0171141 - 68000 237.41724 -3394.4074 667.26871 -4061.6762 791.61161 17502.957 -22361.055 307.49289 521.74472 10773.464 1.0137952 - 69000 240.99264 -3325.6757 688.5136 -4014.1893 787.58524 17555.236 -22361.281 317.28303 992.64328 10775.275 1.0136249 -SHAKE stats (type/ave/delta/count) on step 70000 - 3 0.999982 3.84824e-06 1080 - 4 109.470 0.000471015 360 - 70000 243.30309 -3396.0524 640.69247 -4036.7448 693.79324 17619.733 -22357.399 295.24594 -1599.5577 10827.347 1.00875 - 71000 246.86564 -3364.3037 651.18172 -4015.4854 751.86019 17588.863 -22362.142 300.07963 -114.14495 10808.902 1.0104714 - 72000 250.34877 -3401.3888 622.34495 -4023.7338 801.82435 17526.929 -22356.514 286.79098 1092.9852 10647.126 1.0258249 - 73000 253.99474 -3430.9218 609.61643 -4040.5383 731.62804 17585.583 -22361.991 280.92538 -870.97816 10775.238 1.0136284 - 74000 257.68311 -3398.5339 654.52194 -4053.0559 740.32513 17556.364 -22357.782 301.61889 -455.5273 10705.69 1.0202133 - 75000 261.38652 -3407.1078 650.37437 -4057.4822 780.3484 17516.411 -22361.148 299.70759 221.41886 10647.956 1.0257449 - 76000 265.05474 -3381.2844 643.19396 -4024.4783 796.02104 17531.208 -22357.588 296.39869 832.57929 10830.307 1.0084744 - 77000 268.71551 -3286.1479 660.55705 -3946.705 694.71191 17712.027 -22357.551 304.4 -1222.3213 10954.268 0.99706219 - 78000 272.36174 -3355.1531 636.41192 -3991.5651 708.50649 17656.727 -22361.912 293.27337 -584.90822 10872.562 1.004555 - 79000 275.86347 -3388.6267 650.41057 -4039.0373 775.94361 17538.449 -22361.289 299.72427 549.89376 10774.445 1.013703 -SHAKE stats (type/ave/delta/count) on step 80000 - 3 1.00002 5.60589e-06 1080 - 4 109.470 0.000592192 360 - 80000 279.52123 -3422.2649 616.93765 -4039.2025 781.28201 17536.122 -22361.127 284.29917 336.47884 10736.155 1.0173183 - 81000 283.11491 -3400.307 619.03788 -4019.3449 737.17334 17595.143 -22357.309 285.26701 -263.88273 10743.243 1.0166471 - 82000 286.69493 -3323.6229 667.99623 -3991.6191 754.26736 17605.218 -22358.72 307.82815 -321.40103 10880.751 1.003799 - 83000 289.6878 -3323.605 703.41937 -4027.0244 760.12233 17564.686 -22359.644 324.15195 150.68159 10865.087 1.0052462 - 84000 293.30322 -3417.5617 640.00361 -4057.5653 759.8858 17541.348 -22365.127 294.9285 79.120723 10618.449 1.0285953 - 85000 296.94345 -3360.4289 628.9375 -3989.3664 796.26435 17563.244 -22354.381 289.82898 944.94316 10800.044 1.0113002 - 86000 300.5752 -3367.4613 671.83101 -4039.2923 779.81364 17535.877 -22361.284 309.5953 254.68028 10919.074 1.0002759 - 87000 304.27027 -3408.0203 647.09173 -4055.1121 842.90834 17457.063 -22360.361 298.19487 1580.9023 10691.651 1.0215529 - 88000 307.92915 -3376.3502 673.03868 -4049.3889 732.17402 17572.397 -22359.518 310.15182 -589.68606 10752.14 1.0158058 - 89000 311.02998 -3334.1344 662.54367 -3996.6781 743.92719 17611.966 -22358.399 305.31548 -203.99951 10912.693 1.0008608 -SHAKE stats (type/ave/delta/count) on step 90000 - 3 0.999901 4.22710e-06 1080 - 4 109.470 0.000374063 360 - 90000 314.65718 -3353.4081 658.15588 -4011.564 718.01254 17620.338 -22356.343 303.29349 -468.05597 10733.473 1.0175725 - 91000 318.29069 -3409.9543 627.81896 -4037.7733 793.73281 17519.644 -22356.619 289.31353 552.53026 10635.799 1.0269174 - 92000 321.98071 -3377.1141 657.05526 -4034.1694 746.01668 17571.942 -22362.024 302.7863 -100.46081 10700.504 1.0207077 - 93000 325.6721 -3410.7953 648.14696 -4058.9423 763.76206 17532.157 -22361.647 298.68114 -247.4784 10713.151 1.0195027 - 94000 329.38122 -3369.4942 655.21844 -4024.7126 749.64939 17580.377 -22360.991 301.93985 -276.36799 10785.149 1.0126969 - 95000 333.114 -3409.9569 644.97498 -4054.9319 790.14836 17506.429 -22358.686 297.21942 821.5643 10594.145 1.030955 - 96000 336.69886 -3371.3016 640.89587 -4012.1974 742.69399 17598.015 -22359.228 295.33967 -756.521 11084.344 0.98536162 - 97000 340.33091 -3346.5056 630.43688 -3976.9425 767.18579 17604.94 -22358.104 290.51993 1340.9115 10537.854 1.0364622 - 98000 344.16221 -3352.855 670.50944 -4023.3645 754.5477 17575.615 -22359.411 308.98629 -302.177 10968.263 0.99579 - 99000 346.72209 -3369.4544 654.39454 -4023.8489 774.45015 17555.798 -22359.947 301.56017 179.45099 10881.726 1.003709 -SHAKE stats (type/ave/delta/count) on step 100000 - 3 0.999986 7.65366e-06 1080 - 4 109.470 0.000679662 360 - 100000 349.50258 -3311.2806 665.68425 -3976.9649 792.11288 17584.359 -22359.779 306.76274 768.07595 10894.593 1.0025236 - 101000 352.14544 -3390.4701 648.27578 -4038.7459 753.41744 17562.307 -22359.885 298.74051 -257.58495 10785.302 1.0126825 - 102000 355.73894 -3395.3926 655.45287 -4050.8455 753.39371 17551.206 -22359.753 302.04788 11.177528 10722.836 1.018582 - 103000 359.16616 -3373.6483 673.15733 -4046.8056 795.39801 17513.569 -22361.406 310.2065 606.53181 10901.094 1.0019258 - 104000 362.13864 -3372.293 648.59582 -4020.8888 755.49657 17575.508 -22360.643 298.88799 -90.216462 10741.391 1.0168224 - 105000 364.94742 -3439.3907 643.87731 -4083.2681 759.31424 17512.294 -22362.757 296.71359 -366.53034 10773.232 1.0138171 - 106000 368.6508 -3387.6699 626.77368 -4014.4436 762.37962 17575.132 -22360.004 288.83184 -113.63098 10980.124 0.99471432 - 107000 372.28554 -3385.8248 640.58967 -4026.4144 755.71533 17570.538 -22361.569 295.19857 464.81438 10591.36 1.0312261 - 108000 375.98687 -3354.9545 661.9069 -4016.8614 736.19853 17591.947 -22355.329 305.02205 -461.8468 10744.934 1.0164871 - 109000 379.65799 -3367.3601 640.05582 -4007.4159 764.60099 17576.238 -22357.475 294.95256 109.43287 10881.232 1.0037546 -SHAKE stats (type/ave/delta/count) on step 110000 - 3 0.999928 5.41452e-06 1080 - 4 109.470 0.000677124 360 - 110000 383.35262 -3429.1589 641.87005 -4071.029 750.57934 17530.619 -22361.185 295.7886 -595.1052 10831.944 1.008322 - 111000 387.05336 -3395.2654 654.76869 -4050.0341 802.31706 17499.421 -22358.656 301.73259 513.15802 10799.262 1.0113734 - 112000 390.49065 -3377.1657 651.21608 -4028.3818 759.90786 17563.865 -22360.262 300.09547 -321.09745 10907.445 1.0013423 - 113000 394.08399 -3364.142 665.32309 -4029.4651 859.77373 17463.95 -22361.145 306.59631 2272.4588 10722.122 1.0186498 - 114000 397.49104 -3400.9707 641.80848 -4042.7792 812.97013 17489.495 -22354.279 295.76023 726.58503 10998.264 0.99307374 - 115000 400.95784 -3352.2389 643.36622 -3995.6051 728.59756 17628.119 -22359.76 296.47807 -655.84694 10891.507 1.0028077 - 116000 404.56037 -3401.2943 626.8948 -4028.1891 737.34169 17585.66 -22361.836 288.88765 -845.86265 10904.707 1.0015938 - 117000 406.88944 -3311.8601 654.23395 -3966.094 762.67219 17619.037 -22354.043 301.48617 536.31929 10786.822 1.0125398 - 118000 409.37528 -3367.0887 670.21995 -4037.3087 766.9637 17554.128 -22363.8 308.85289 49.4423 10721.902 1.0186706 - 119000 412.27123 -3403.5567 644.0874 -4047.6441 766.39121 17540.323 -22360.469 296.81041 -93.566936 10833.873 1.0081424 -SHAKE stats (type/ave/delta/count) on step 120000 - 3 1.00008 1.13752e-05 1080 - 4 109.470 0.000684736 360 - 120000 415.60431 -3369.027 648.26274 -4017.2898 768.24948 17566.854 -22358.415 298.7345 1.0741009 10910.166 1.0010927 - 121000 417.90524 -3364.4538 632.17293 -3996.6267 770.98658 17579.954 -22356.937 291.31994 365.20657 10699.295 1.020823 - 122000 421.06602 -3363.8238 654.20308 -4018.0269 754.52813 17579.649 -22357.237 301.47194 -747.39459 11129.496 0.98136405 - 123000 424.64461 -3341.1771 656.57897 -3997.7561 721.64341 17633.079 -22359.487 302.56681 -647.37657 10795.328 1.011742 - 124000 428.32185 -3332.7083 660.03976 -3992.748 737.30953 17620.92 -22358.815 304.16162 -261.15851 10907.344 1.0013517 - 125000 432.01039 -3406.096 629.74599 -4035.842 786.85147 17527.356 -22362.059 290.20155 726.53507 10651.16 1.0254364 - 126000 435.73623 -3357.0133 657.92963 -4014.9429 785.91821 17555.506 -22361.681 303.18923 610.94779 10826.383 1.0088399 - 127000 439.34237 -3374.2867 652.78586 -4027.0726 811.76569 17510.018 -22359.524 300.81886 882.2358 10807.561 1.0105968 - 128000 442.95803 -3345.1666 658.18516 -4003.3518 773.8581 17579.699 -22362.075 303.30698 600.03378 10844.677 1.0071381 - 129000 446.55612 -3329.1779 636.3389 -3965.5168 813.46622 17570.366 -22356.228 293.23972 1443.6513 10818.311 1.0095926 -SHAKE stats (type/ave/delta/count) on step 130000 - 3 0.999990 3.71973e-06 1080 - 4 109.470 0.000352064 360 - 130000 450.17579 -3401.5694 646.18955 -4047.7589 765.71545 17538.627 -22359.918 297.77912 -87.687494 10767.724 1.0143357 - 131000 453.78594 -3308.5464 703.82924 -4012.3757 788.39293 17554.175 -22360.768 324.34083 1102.2571 10712.291 1.0195846 - 132000 457.39821 -3390.6225 652.23597 -4042.8585 753.40601 17557.954 -22360.704 300.56546 -207.72696 10684.73 1.0222146 - 133000 460.64102 -3403.0251 669.79511 -4072.8202 749.19288 17529.476 -22359.316 308.65711 -375.50094 10678.183 1.0228414 - 134000 463.86339 -3398.2585 628.20231 -4026.4608 751.57857 17574.273 -22358.69 289.49019 -509.76947 11021.206 0.99100652 - 135000 467.48749 -3396.4871 618.56916 -4015.0563 727.17232 17609.429 -22359.132 285.05101 -685.86638 10858.756 1.0058322 - 136000 470.19555 -3318.9559 662.63185 -3981.5878 723.73913 17647.145 -22364.443 305.35612 -881.82583 10946.72 0.99774973 - 137000 472.93249 -3347.8156 659.98322 -4007.7988 764.5492 17576.772 -22357.255 304.13557 422.74483 10510.924 1.0391177 - 138000 476.50424 -3337.2836 663.86698 -4001.1506 735.38017 17613.298 -22358.623 305.92529 -369.41445 10964.974 0.99608869 - 139000 479.97442 -3357.5034 677.99526 -4035.4987 795.31136 17520.663 -22359.147 312.43593 967.62262 10694.606 1.0212706 -SHAKE stats (type/ave/delta/count) on step 140000 - 3 1.00009 1.60892e-05 1080 - 4 109.470 0.00182975 360 - 140000 483.59077 -3372.4267 632.33072 -4004.7574 762.94104 17585.488 -22360.319 291.39265 115.14694 11006.179 0.99235951 - 141000 486.92837 -3443.5845 613.23668 -4056.8212 762.40584 17538.497 -22362.893 282.59368 -374.66896 10775.452 1.0136082 - 142000 490.3867 -3392.9052 620.22611 -4013.1314 752.36381 17586.312 -22357.021 285.81457 176.48407 10683.774 1.0223061 - 143000 493.17495 -3426.8 643.76576 -4070.5658 754.35537 17527.743 -22359.222 296.66218 -283.58844 10695.08 1.0212254 - 144000 496.43214 -3306.7437 670.69121 -3977.4349 749.72846 17625.714 -22358.7 309.07006 -177.44398 10982.544 0.99449517 - 145000 499.96687 -3352.3575 666.25683 -4018.6144 804.67015 17529.151 -22358.614 307.02659 1260.4706 10711.003 1.0197071 - 146000 503.07546 -3328.1517 646.71013 -3974.8619 759.59695 17617.191 -22357.404 298.01902 -351.86532 11100.807 0.98390025 - 147000 506.34213 -3370.1073 654.21317 -4024.3205 794.27656 17533.031 -22358.173 301.4766 314.6965 10970.866 0.99555379 - 148000 508.85124 -3384.6448 634.17729 -4018.8221 816.29593 17516.88 -22358.631 292.2436 1334.2342 10752.418 1.0157796 - 149000 512.20992 -3392.032 645.90425 -4037.9362 795.17885 17522.028 -22361.293 297.64765 749.75056 10695.137 1.0212199 -SHAKE stats (type/ave/delta/count) on step 150000 - 3 1.00002 5.24293e-06 1080 - 4 109.470 0.000491870 360 - 150000 515.9201 -3377.5742 639.07968 -4016.6539 820.55264 17515.792 -22359.705 294.50273 1507.1633 10722.821 1.0185833 - 151000 519.20242 -3336.1124 665.53642 -4001.6489 752.29858 17596.494 -22360.363 306.69461 358.29984 10581.464 1.0321905 - 152000 522.56906 -3387.5498 672.01301 -4059.5628 770.32633 17522.909 -22359.393 309.67917 88.085543 10741.968 1.0167678 - 153000 526.19424 -3363.7664 654.50404 -4018.2704 756.69947 17575.115 -22359.195 301.61063 -20.764391 10755.677 1.0154719 - 154000 529.7678 -3405.5848 636.59722 -4042.182 827.85174 17484.362 -22361.61 293.35876 999.55943 11016.021 0.99147297 - 155000 533.3074 -3405.7027 659.89825 -4065.6009 701.4733 17585.796 -22359.522 304.09641 -2239.8628 11256.61 0.97028204 - 156000 536.8631 -3359.2062 698.16953 -4057.3757 754.00027 17542.605 -22357.743 321.73271 -520.87984 10977.388 0.99496226 - 157000 539.76764 -3397.6734 624.57458 -4022.248 709.70456 17622.672 -22359.88 287.81845 -1320.031 11059.367 0.98758699 - 158000 543.31446 -3400.4427 633.71409 -4034.1568 774.00107 17540.955 -22358.219 292.03014 73.84943 10771.88 1.0139443 - 159000 546.78199 -3406.9422 636.75137 -4043.6935 743.03669 17561.271 -22355.87 293.42979 -1328.0624 11293.939 0.96707507 -SHAKE stats (type/ave/delta/count) on step 160000 - 3 1.00004 4.10472e-06 1080 - 4 109.470 0.000350352 360 - 160000 550.04883 -3377.4724 659.38456 -4036.857 807.94333 17507.267 -22356.798 303.85969 501.87611 10850.05 1.0066393 - 161000 552.71789 -3357.7104 636.70354 -3994.4139 803.57688 17550.762 -22357.514 293.40775 1418.6335 10783.015 1.0128973 - 162000 556.33274 -3317.3983 668.59664 -3985.9949 780.00433 17585.371 -22361.476 308.10483 492.12921 10872.103 1.0045974 - 163000 558.66821 -3360.6383 618.31482 -3978.9531 693.45035 17681.301 -22360.603 284.9338 -1013.226 10917.493 1.0004207 - 164000 561.1997 -3368.6101 647.08931 -4015.6994 807.74373 17528.486 -22360.277 298.19376 931.69594 10796.508 1.0116314 - 165000 563.85392 -3319.2601 663.11795 -3982.3781 731.28933 17639.159 -22361.509 305.58013 -235.58294 11160.416 0.97864511 - 166000 567.31714 -3290.3016 676.3572 -3966.6588 688.18716 17696.361 -22360.171 311.68108 -772.80615 10796.496 1.0116325 - 167000 570.90637 -3269.3804 664.954 -3934.3344 751.03545 17665.774 -22357.48 306.42622 -6.1420446 11134.319 0.98093892 - 168000 573.61467 -3300.3746 679.58259 -3979.9572 760.5429 17611.256 -22358.712 313.16741 881.41901 10694.199 1.0213094 - 169000 576.91755 -3394.3283 645.5182 -4039.8465 739.63565 17574.541 -22361.809 297.46975 -486.88698 10713.262 1.0194921 -SHAKE stats (type/ave/delta/count) on step 170000 - 3 0.999996 4.55377e-06 1080 - 4 109.470 0.000443361 360 - 170000 580.61774 -3303.0161 663.29226 -3966.3084 731.73851 17651.408 -22359.655 305.66045 297.14141 10857.281 1.0059689 - 171000 584.24501 -3293.5092 665.8749 -3959.3841 717.08162 17669.555 -22354.708 306.85059 -858.3088 11011.61 0.99187011 - 172000 587.543 -3335.053 654.09863 -3989.1516 723.80859 17635.139 -22357.686 301.42381 -534.44615 10748.968 1.0161057 - 173000 591.10575 -3351.4839 670.74313 -4022.227 799.49855 17525.301 -22358.39 309.09398 900.97016 10738.327 1.0171125 - 174000 594.81595 -3362.2496 657.74245 -4019.9921 757.72034 17573.935 -22359.35 303.10297 8.7541734 10782.53 1.0129428 - 175000 598.44982 -3328.9141 674.9892 -4003.9033 762.55526 17583.547 -22358.822 311.05067 269.3033 10812.536 1.0101318 - 176000 602.12085 -3348.121 671.38757 -4019.5085 792.41413 17539.274 -22360.841 309.39096 120.53582 11050.175 0.9884085 - 177000 605.75734 -3403.7219 631.24205 -4034.964 799.0732 17520.144 -22360.589 290.89097 651.44302 10875.843 1.004252 - 178000 609.37008 -3379.9772 650.2385 -4030.2157 788.02786 17537.41 -22361.422 299.64498 263.73378 10951.937 0.99727446 - 179000 612.9609 -3392.4522 615.22543 -4007.6776 774.64046 17567.967 -22355.231 283.51014 -79.267071 11048.952 0.98851787 -SHAKE stats (type/ave/delta/count) on step 180000 - 3 0.999933 4.85085e-06 1080 - 4 109.470 0.000573268 360 - 180000 616.5754 -3416.6258 619.16615 -4035.792 774.32662 17540.696 -22356.736 285.32611 175.82831 10786.26 1.0125925 - 181000 620.23163 -3388.0689 633.59955 -4021.6685 714.56124 17615.312 -22358.637 291.97736 -902.80098 10902.239 1.0018205 - 182000 623.84335 -3399.7161 648.45698 -4048.1731 789.06615 17518.32 -22359.691 298.82401 476.27708 10779.919 1.0131882 - 183000 627.41899 -3330.1554 665.37101 -3995.5265 736.29245 17620.839 -22360.134 306.61839 -279.44826 10772.575 1.013879 - 184000 631.09574 -3388.905 620.12978 -4009.0348 721.477 17625.362 -22360.659 285.77018 -999.12255 10866.776 1.0050899 - 185000 634.76665 -3386.6334 624.14146 -4010.7749 743.56786 17601.243 -22360.234 287.61885 -60.184113 10811.389 1.010239 - 186000 638.55451 -3365.0966 644.66404 -4009.7607 768.97172 17575.686 -22358.902 297.07613 332.67743 10691.701 1.0215481 - 187000 641.89268 -3408.8439 616.80654 -4025.6504 726.43701 17599.182 -22359.35 284.23875 -957.83147 10952.696 0.99720537 - 188000 645.40109 -3339.6593 654.50252 -3994.1618 737.54927 17623.4 -22360.752 301.60994 -8.3482893 10645.212 1.0260094 - 189000 649.04473 -3294.5374 671.22525 -3965.7627 767.52658 17619.565 -22357.606 309.31616 548.00389 10916.947 1.0004708 -SHAKE stats (type/ave/delta/count) on step 190000 - 3 0.999952 7.69007e-06 1080 - 4 109.470 0.000588176 360 - 190000 652.73619 -3345.1068 641.45362 -3986.5604 772.22775 17591.93 -22356.353 295.5967 282.55925 10875.756 1.00426 - 191000 656.08588 -3387.0788 615.3254 -4002.4042 807.7766 17543.614 -22357.794 283.55621 938.25187 10918.126 1.0003628 - 192000 659.75998 -3391.3067 637.79004 -4029.0967 743.35781 17584.411 -22360.497 293.90844 -368.81346 10842.562 1.0073345 - 193000 663.34573 -3332.8363 647.15516 -3979.9914 754.11354 17618.678 -22357.403 298.2241 59.783737 10927.414 0.99951249 - 194000 666.71069 -3424.8281 636.91124 -4061.7394 799.22361 17494.109 -22359.403 293.50346 567.02598 10748.748 1.0161264 - 195000 670.34448 -3350.5497 642.04476 -3992.5944 731.81385 17631.1 -22361.406 295.86911 -12.484276 10596.978 1.0306794 - 196000 674.03224 -3366.0966 673.48558 -4039.5822 792.0416 17522.844 -22358.003 310.35777 1041.8275 10669.474 1.0236762 - 197000 677.63051 -3342.6878 675.88145 -4018.5692 781.16069 17555.861 -22359.925 311.46184 369.22971 10953.887 0.99709689 - 198000 681.33168 -3362.6021 660.61566 -4023.2178 743.63802 17586.56 -22358.214 304.42701 32.681363 10632.087 1.0272759 - 199000 684.63571 -3350.7184 673.32063 -4024.039 701.07642 17629.727 -22360.141 310.28175 -779.94604 10670.532 1.0235748 -SHAKE stats (type/ave/delta/count) on step 200000 - 3 0.999999 4.42614e-06 1080 - 4 109.470 0.000434849 360 - 200000 688.24874 -3305.9651 708.60717 -4014.5723 731.48037 17607.134 -22358.877 326.54261 -572.25606 10904.169 1.0016432 - 201000 691.98286 -3296.6556 659.66592 -3956.3215 747.21185 17647.732 -22357.003 303.98935 423.50688 10901.612 1.0018782 - 202000 695.76992 -3399.753 605.76305 -4005.5161 718.89771 17629.858 -22359.118 279.14966 -597.31725 10765.545 1.014541 - 203000 699.39515 -3366.6357 647.71717 -4014.3528 689.16276 17652.389 -22360.171 298.48309 -1525.5657 10938.476 0.99850169 - 204000 703.14627 -3359.295 660.28862 -4019.5836 813.74014 17524.055 -22361.178 304.2763 1249.2577 10705.044 1.0202748 - 205000 706.994 -3349.3121 642.7812 -3992.0933 800.55235 17560.2 -22358.872 296.20848 1323.6172 10685.241 1.0221657 - 206000 710.71718 -3391.279 648.24244 -4039.5214 747.32807 17567.677 -22359.129 298.72515 -469.74559 10865.818 1.0051785 - 207000 714.44874 -3383.2379 645.5855 -4028.8234 814.92971 17512.776 -22359.026 297.50077 857.10911 10910.654 1.0010479 - 208000 718.1857 -3393.6541 640.80324 -4034.4573 780.70537 17538.987 -22358.053 295.29699 349.12798 10920.005 1.0001906 - 209000 721.84822 -3400.7041 640.26455 -4040.9686 733.09566 17581.762 -22362.027 295.04875 -938.21911 10838.539 1.0077084 -SHAKE stats (type/ave/delta/count) on step 210000 - 3 0.999959 6.30263e-06 1080 - 4 109.470 0.000477624 360 - 210000 725.57728 -3371.4196 651.90325 -4023.3229 774.66236 17557.311 -22360.879 300.41213 548.011 10741.577 1.0168048 - 211000 729.34151 -3394.9006 651.88252 -4046.7831 721.80252 17584.514 -22360.124 300.40258 -1006.5042 10910.978 1.0010182 - 212000 733.04224 -3438.9074 620.66491 -4059.5724 791.54718 17502.096 -22358.71 286.01678 339.47137 10771.665 1.0139645 - 213000 736.69788 -3364.0827 642.12644 -4006.2091 787.38732 17557.749 -22357.154 295.90675 508.96923 10954.406 0.99704969 - 214000 740.34782 -3413.4257 632.5599 -4045.9856 770.05113 17541.343 -22362.51 291.49827 -35.843076 10989.618 0.99385501 - 215000 744.13419 -3418.3134 624.42438 -4042.7378 781.11151 17531.918 -22361.629 287.74923 86.726332 10887.497 1.003177 - 216000 747.85715 -3418.0681 622.78966 -4040.8577 720.66747 17594.709 -22362.215 286.99591 -831.06515 10800.701 1.0112387 - 217000 751.62901 -3346.7969 660.51566 -4007.3126 719.35546 17627.659 -22359.744 304.38093 -705.61375 11037.695 0.98952607 - 218000 754.73337 -3296.1352 679.23081 -3975.366 792.93698 17584.402 -22359.026 313.0053 696.42864 10966.623 0.99593893 - 219000 757.8058 -3393.9954 643.08374 -4037.0791 741.61784 17578.075 -22361.344 296.34789 -416.91278 10848.884 1.0067475 -SHAKE stats (type/ave/delta/count) on step 220000 - 3 1.00002 6.80539e-06 1080 - 4 109.470 0.000551043 360 - 220000 760.46649 -3410.4598 600.2868 -4010.7466 752.55781 17590.8 -22358.317 276.62607 -209.95701 10975.364 0.99514576 - 221000 764.13889 -3307.3887 649.77724 -3957.1659 778.71842 17620.337 -22359.322 299.43242 804.26487 11000.24 0.99289536 - 222000 767.8454 -3312.9508 657.20556 -3970.1564 728.26672 17654.207 -22359.487 302.85556 -569.75368 11181.25 0.97682167 - 223000 770.19638 -3376.72 657.99783 -4034.7178 749.06355 17565.854 -22355.811 303.22065 -200.96721 10799.23 1.0113764 - 224000 772.89735 -3347.69 641.11862 -3988.8086 758.07735 17606.359 -22360.783 295.44232 259.44472 10846.194 1.0069972 - 225000 776.64332 -3344.869 632.00504 -3976.8741 784.16579 17590.046 -22356.134 291.24257 986.93463 10699.967 1.020759 - 226000 780.48144 -3391.0185 619.70102 -4010.7195 713.38635 17627.542 -22357.651 285.5726 -1053.1514 10991.829 0.99365508 - 227000 784.26909 -3391.0056 611.3101 -4002.3157 724.86046 17626.718 -22358.779 281.70587 -729.41773 10853.657 1.0063047 - 228000 787.93091 -3378.3526 645.48483 -4023.8375 789.5257 17541.31 -22360.204 297.45438 964.5471 10611.709 1.0292486 - 229000 791.43663 -3364.6837 663.20716 -4027.8909 788.59753 17539.659 -22360.502 305.62123 534.28623 10737.846 1.0171581 -SHAKE stats (type/ave/delta/count) on step 230000 - 3 1.00006 5.26743e-06 1080 - 4 109.470 0.000556445 360 - 230000 794.98069 -3363.2353 636.72917 -3999.9645 746.09911 17607.567 -22357.493 293.41956 -291.64112 10929.035 0.99936421 - 231000 798.78441 -3381.3396 633.50645 -4014.8461 771.66702 17570.656 -22361.161 291.93446 502.56373 10822.909 1.0091637 - 232000 802.20586 -3306.565 664.79224 -3971.3573 710.91232 17670.224 -22358.745 306.35167 -417.78445 10813.744 1.010019 - 233000 805.9416 -3344.9397 642.17595 -3987.1156 771.0028 17600.2 -22363.067 295.92956 265.93628 10976.613 0.99503255 - 234000 809.60985 -3308.898 659.56083 -3968.4588 744.98734 17640.713 -22357.921 303.94092 -230.25361 11196.07 0.97552863 - 235000 813.32893 -3390.9101 617.76772 -4008.6779 776.52778 17567.62 -22356.715 284.68168 330.73245 10793.931 1.0118729 - 236000 816.45243 -3392.5338 610.22086 -4002.7547 750.85011 17600.953 -22357.867 281.20392 248.04614 10741.959 1.0167687 - 237000 820.20865 -3351.5387 636.64478 -3988.1834 785.86398 17579.883 -22359.179 293.38067 1212.1079 10659.304 1.0246529 - 238000 823.99696 -3280.4765 667.97643 -3948.453 745.95462 17657.149 -22357.403 307.81902 513.96999 10787.16 1.0125081 - 239000 827.7987 -3315.4232 669.9316 -3985.3548 757.42748 17608.387 -22357.093 308.72001 145.49769 10993.252 0.99352648 -SHAKE stats (type/ave/delta/count) on step 240000 - 3 1.00004 3.52638e-06 1080 - 4 109.470 0.000407386 360 - 240000 831.53845 -3359.4346 649.826 -4009.2606 764.75573 17581.221 -22358.018 299.45489 364.5528 10856.02 1.0060857 - 241000 835.1197 -3294.3375 658.31601 -3952.6535 772.05449 17631.263 -22358.747 303.36728 1144.6984 10650.775 1.0254734 - 242000 838.58985 -3333.1776 669.39296 -4002.5705 739.44453 17611.586 -22357.425 308.4718 -58.509032 10857.679 1.005932 - 243000 842.21221 -3377.6064 643.8698 -4021.4762 707.28096 17623.662 -22356.013 296.71013 -1100.6871 10941.157 0.99825704 - 244000 846.04315 -3390.6795 609.00757 -3999.6871 777.73643 17577.351 -22358.524 280.64481 331.7167 10817.644 1.0096549 - 245000 849.85983 -3342.5909 660.47092 -4003.0618 759.4862 17594.788 -22360.825 304.36031 389.21132 10661.697 1.024423 - 246000 853.59527 -3325.5591 670.6183 -3996.1774 737.06875 17621.197 -22359.062 309.03646 -150.69733 10831.841 1.0083315 - 247000 857.37973 -3336.1899 664.91715 -4001.1071 765.2069 17590.204 -22360.662 306.40924 411.40799 10902.75 1.0017735 - 248000 861.14237 -3315.4921 666.40709 -3981.8992 758.88182 17614.547 -22359.122 307.09584 469.73974 10854.405 1.0062354 - 249000 864.94852 -3349.9841 649.7793 -3999.7634 726.19201 17628.374 -22358.636 299.43337 -568.32838 11061.739 0.98737521 -SHAKE stats (type/ave/delta/count) on step 250000 - 3 0.999924 3.80867e-06 1080 - 4 109.470 0.000380201 360 - 250000 868.76558 -3340.0874 660.51227 -4000.5996 736.2518 17621.934 -22361.949 304.37936 -124.52376 10793.69 1.0118956 - 251000 872.49954 -3393.4999 679.94587 -4073.4457 784.27162 17500.034 -22362.097 313.33482 285.78784 10662.688 1.0243277 - 252000 876.1724 -3423.2173 640.69285 -4063.9102 763.03461 17531.978 -22361.482 295.24612 211.65167 10648.821 1.0256616 - 253000 879.87728 -3323.3457 651.15896 -3974.5047 722.01247 17657.126 -22358.011 300.06915 -508.57557 10926.03 0.99963912 - 254000 883.50364 -3325.1728 681.09253 -4006.2653 734.90932 17614.76 -22360.72 313.86323 -224.17718 10794.481 1.0118214 - 255000 887.10383 -3331.0777 672.45549 -4003.5332 759.31778 17594.59 -22360.95 309.88308 130.23143 10933.027 0.99899932 - 256000 890.73291 -3391.5959 642.56934 -4034.1653 727.32874 17593.762 -22360.832 296.11085 -1134.9685 10982.717 0.99447951 - 257000 894.37967 -3324.4773 647.37563 -3971.853 786.95709 17595.999 -22358.423 298.3257 1284.8333 10601.856 1.0302052 - 258000 898.05843 -3396.9529 653.63231 -4050.5852 737.11222 17564.426 -22357.564 301.20892 -788.25652 10778.207 1.0133491 - 259000 901.80749 -3265.8731 677.81927 -3943.6924 707.32022 17698.977 -22356.888 312.35483 -237.81402 10838.99 1.0076664 -SHAKE stats (type/ave/delta/count) on step 260000 - 3 0.999971 6.75139e-06 1080 - 4 109.470 0.000689769 360 - 260000 905.48452 -3357.4526 680.60929 -4038.0619 832.17278 17483.028 -22358.379 313.64054 1047.8113 11037.138 0.98957603 - 261000 909.27493 -3311.1755 669.15587 -3980.3314 719.76479 17651.203 -22356.492 308.36254 -231.09835 10909.226 1.0011789 - 262000 913.06713 -3346.7059 648.92641 -3995.6323 785.24942 17576.673 -22361.609 299.04033 850.9134 10817.602 1.0096587 - 263000 916.95303 -3359.6086 660.80267 -4020.4113 742.84298 17592.497 -22360.818 304.51319 -579.56982 11055.675 0.98791674 - 264000 920.89484 -3341.5788 630.36618 -3971.945 747.21523 17633.552 -22359.124 290.48735 30.024097 10821.485 1.0092965 - 265000 924.68051 -3428.8852 615.83703 -4044.7222 787.76007 17519.077 -22359.275 283.79198 265.02193 10720.787 1.0187765 - 266000 928.48031 -3373.8987 652.18711 -4026.0858 776.22963 17550.6 -22361.392 300.54294 471.30234 10827.305 1.008754 - 267000 932.224 -3303.6739 711.12326 -4014.7972 730.49566 17606.132 -22358.386 327.70208 -438.72394 10749.687 1.0160376 - 268000 935.90983 -3421.9597 629.20817 -4051.1679 717.05628 17585.088 -22359.351 289.95371 -996.44977 10838.038 1.0077549 - 269000 939.60436 -3344.9151 674.25555 -4019.1707 747.3351 17582.206 -22357.778 310.71259 -401.97465 10931.046 0.99918041 -SHAKE stats (type/ave/delta/count) on step 270000 - 3 1.00002 1.00828e-05 1080 - 4 109.470 0.000903724 360 - 270000 943.313 -3354.1214 607.09386 -3961.2153 728.05073 17665.501 -22360.471 279.76292 -333.90299 10909.45 1.0011584 - 271000 946.99795 -3361.9583 621.03645 -3982.9948 736.34687 17633.05 -22358.812 286.18799 61.310983 10611.272 1.029291 - 272000 950.72437 -3357.9597 659.67203 -4017.6318 743.88542 17591.186 -22358.121 303.99217 -592.76852 10866.792 1.0050884 - 273000 953.87785 -3325.42 662.48939 -3987.9094 780.83216 17585.355 -22360.472 305.29047 960.24989 10748.594 1.016141 - 274000 957.58837 -3351.4114 642.35667 -3993.7681 791.98559 17566.942 -22358.051 296.01284 521.34134 10987.544 0.99404263 - 275000 961.32691 -3353.2882 659.40649 -4012.6947 747.05752 17592.334 -22356.568 303.8698 -250.72817 10842.401 1.0073495 - 276000 965.06915 -3359.7267 644.53094 -4004.2576 708.34094 17644.412 -22360.985 297.0148 -1033.0073 10862.518 1.0054839 - 277000 968.87006 -3420.8051 623.453 -4044.2581 767.54695 17545.093 -22360.925 287.3016 203.67544 10729.238 1.0179741 - 278000 972.74971 -3395.9353 636.59829 -4032.5336 714.34827 17610.2 -22362.718 293.35925 -1408.4704 10948.975 0.99754422 - 279000 976.09213 -3377.4134 636.11174 -4013.5251 681.47164 17655.353 -22359.212 293.13504 -1426.6389 10817.058 1.0097096 -SHAKE stats (type/ave/delta/count) on step 280000 - 3 0.999940 9.22988e-06 1080 - 4 109.470 0.000733067 360 - 280000 979.84678 -3322.0637 665.53379 -3987.5975 774.81161 17585.956 -22358.336 306.6934 740.21123 10607.755 1.0296322 - 281000 983.55954 -3375.1732 662.79489 -4037.9681 754.26995 17559.964 -22360.272 305.43125 -612.11702 11035.391 0.98973269 - 282000 987.2278 -3353.8096 669.20952 -4023.0191 763.5989 17569.806 -22363.352 308.38726 305.35696 10768.412 1.0142709 - 283000 990.97673 -3340.089 645.9126 -3986.0016 717.94034 17648.648 -22361.428 297.6515 -900.47193 10864.475 1.0053028 - 284000 994.55871 -3365.6496 668.41013 -4034.0597 784.42453 17532.582 -22359.879 308.01889 126.51448 10877.351 1.0041128 - 285000 998.24867 -3425.0889 639.93981 -4065.0287 756.75006 17531.787 -22360.329 294.8991 -339.67167 10690.037 1.0217072 - 286000 1001.9334 -3421.7444 634.6282 -4056.3726 768.26724 17528.863 -22360.14 292.45139 -36.97989 10817.738 1.0096461 - 287000 1005.7543 -3346.7564 624.55361 -3971.31 747.81717 17630.903 -22360.64 287.80878 536.26538 10599.094 1.0304736 - 288000 1009.4019 -3375.3969 633.3556 -4008.7525 799.78765 17544.803 -22360.034 291.86494 650.98637 10921.884 1.0000186 - 289000 1012.116 -3321.994 657.31837 -3979.3124 757.77867 17615.575 -22360.208 302.90754 -13.693503 10945.058 0.99790123 -SHAKE stats (type/ave/delta/count) on step 290000 - 3 0.999944 8.55328e-06 1080 - 4 109.470 0.000750196 360 - 290000 1015.7036 -3383.6471 640.46336 -4024.1104 754.52392 17574.611 -22360.716 295.14036 233.40541 10645.225 1.0260081 - 291000 1019.2884 -3325.4674 677.02688 -4002.4943 769.75898 17580.302 -22361.19 311.98968 622.62417 10745.373 1.0164455 - 292000 1022.672 -3361.6272 643.58261 -4005.2098 788.53222 17558.331 -22357.87 296.57779 -171.3782 11262.731 0.96975475 - 293000 1026.2518 -3355.3901 663.72762 -4019.1177 796.89647 17536.099 -22361.396 305.86107 580.39749 11026.184 0.99055912 - 294000 1030.0364 -3420.4885 630.9013 -4051.3898 766.31945 17538.737 -22360.876 290.73394 224.89044 10611.116 1.0293061 - 295000 1033.6099 -3365.139 663.26306 -4028.4021 828.90265 17497.333 -22359.64 305.64699 1637.1505 10667.801 1.0238368 - 296000 1037.0313 -3355.6459 641.27218 -3996.9181 792.78359 17563.259 -22359.052 295.51309 1068.3612 10842.146 1.0073732 - 297000 1040.5894 -3407.3869 653.65637 -4061.0433 748.33905 17543.255 -22358.194 301.22001 -539.03787 10862.76 1.0054615 - 298000 1043.9889 -3327.5323 671.77781 -3999.3101 701.72861 17650.905 -22360.252 309.57079 -819.56782 10892.903 1.0026792 - 299000 1046.9198 -3351.9351 628.91799 -3980.8531 765.66288 17605.395 -22359.76 289.81999 -205.26361 11011.415 0.99188763 -SHAKE stats (type/ave/delta/count) on step 300000 - 3 1.00002 1.16567e-05 1080 - 4 109.470 0.00111613 360 - 300000 1050.1083 -3355.0774 655.02947 -4010.1069 788.81115 17550.609 -22356.919 301.85276 909.66619 10636.462 1.0268533 - 301000 1053.5358 -3413.2135 607.75842 -4020.9719 747.71412 17589.023 -22361.795 280.06917 -646.57757 10879.088 1.0039524 - 302000 1056.9016 -3322.2493 655.23367 -3977.483 720.49508 17655.307 -22360.103 301.94686 -1006.4046 11063.131 0.98725096 - 303000 1060.0093 -3395.76 639.04096 -4034.8009 783.96632 17532.529 -22360.143 294.48489 14.24371 10906.225 1.0014544 - 304000 1062.9166 -3393.8021 632.77211 -4026.5742 786.20995 17543.188 -22360.369 291.59606 153.9474 11035.451 0.98972731 - 305000 1066.7907 -3335.4051 665.39985 -4000.8049 719.63372 17634.714 -22359.93 306.63168 148.01265 10508.66 1.0393416 - 306000 1070.0512 -3346.4158 676.13174 -4022.5476 773.7348 17558.649 -22359.403 311.57718 152.50046 10886.542 1.0032651 - 307000 1073.6137 -3355.5801 677.83694 -4033.417 737.78532 17585.087 -22360.236 312.36297 -465.48705 11117.271 0.98244312 - 308000 1076.367 -3280.1381 672.17322 -3952.3113 757.48225 17643.714 -22357.886 309.753 817.63561 10891.688 1.002791 - 309000 1079.6018 -3351.3302 662.18999 -4013.5202 770.73929 17570.518 -22359.856 305.1525 363.75423 10833.066 1.0082175 -SHAKE stats (type/ave/delta/count) on step 310000 - 3 1.00007 4.00803e-06 1080 - 4 109.470 0.000497873 360 - 310000 1083.0634 -3345.3634 644.26652 -3989.6299 752.39971 17612.942 -22359.574 296.89295 302.54327 10831.872 1.0083286 - 311000 1085.7509 -3361.7721 672.79399 -4034.5661 753.23732 17566.17 -22359.881 310.03907 -414.38351 10935.08 0.99881181 - 312000 1088.8318 -3334.377 614.83062 -3949.2076 726.28892 17676.332 -22357.792 283.3282 -69.08161 10859.353 1.0057769 - 313000 1092.5532 -3390.7671 617.06841 -4007.8355 736.31699 17611.794 -22361.412 284.35943 -5.9731966 10691.316 1.0215849 - 314000 1095.8079 -3376.7917 682.81564 -4059.6074 725.41572 17569.557 -22360.052 314.65728 -853.45664 10831.921 1.0083241 - 315000 1099.0375 -3399.7571 642.13113 -4041.8883 745.71101 17567.102 -22359.124 295.90891 -556.89007 10846.211 1.0069956 - 316000 1102.2785 -3327.1178 634.93462 -3962.0524 706.72162 17684.298 -22358.131 292.59259 -720.97412 10873.541 1.0044646 - 317000 1105.9387 -3416.6122 626.07181 -4042.684 790.57293 17521.874 -22359.077 288.50841 676.85794 10690.091 1.021702 - 318000 1109.7211 -3365.0099 660.78462 -4025.7945 722.86583 17603.393 -22358.51 304.50487 -445.90963 10571.384 1.0331747 - 319000 1113.5194 -3405.4432 638.51109 -4043.9543 781.91329 17529.942 -22361.668 294.24071 180.62192 10866.423 1.0051225 -SHAKE stats (type/ave/delta/count) on step 320000 - 3 0.999911 9.04747e-06 1080 - 4 109.470 0.000777694 360 - 320000 1117.2275 -3411.7727 617.21104 -4028.9837 773.87887 17548.106 -22358.997 284.42516 -255.32921 11025.866 0.9905877 - 321000 1120.9677 -3396.7046 635.35548 -4032.0601 760.76214 17559.018 -22358.315 292.78654 41.783007 10913.27 1.0008079 - 322000 1124.6351 -3383.7356 626.55705 -4010.2927 717.29462 17628.532 -22361.125 288.73201 -697.87932 10847.72 1.0068555 - 323000 1128.3642 -3334.0087 647.1172 -3981.1259 739.0112 17629.517 -22356.31 298.20661 -192.79419 10856.574 1.0060344 - 324000 1132.1189 -3405.3593 653.30002 -4058.6593 730.69713 17564.788 -22360.036 301.05579 -697.61111 10805.05 1.0108317 - 325000 1134.4174 -3348.0073 647.52983 -3995.5371 737.85036 17621.017 -22361.727 298.39676 -841.29657 10927.784 0.99947864 - 326000 1138.0226 -3347.7197 627.69021 -3975.4099 745.49337 17631.83 -22357.78 289.2542 -64.643126 10903.88 1.0016698 - 327000 1141.7282 -3395.5309 620.79257 -4016.3235 758.08169 17577.937 -22358.244 286.07561 39.84986 10722.217 1.0186407 - 328000 1145.3728 -3321.9086 645.00738 -3966.916 770.31078 17611.174 -22354.845 297.23435 902.08649 10777.884 1.0133795 - 329000 1149.0384 -3361.803 673.44486 -4035.2479 737.10457 17582.431 -22359.186 310.339 -520.51843 10824.344 1.0090299 -SHAKE stats (type/ave/delta/count) on step 330000 - 3 0.999991 1.25853e-05 1080 - 4 109.470 0.000941671 360 - 330000 1152.7595 -3397.7553 641.79448 -4039.5497 721.82463 17592.874 -22360.203 295.75377 -1084.149 10807.263 1.0106247 - 331000 1156.4235 -3397.1192 661.02107 -4058.1402 725.1073 17569.519 -22358.538 304.61383 -627.08045 10698.457 1.020903 - 332000 1160.1336 -3380.2757 646.73248 -4027.0081 744.28527 17580.385 -22358.954 298.02932 -354.73515 10841.391 1.0074433 - 333000 1163.8271 -3333.3895 671.26227 -4004.6518 799.17598 17546.793 -22354.876 309.33321 741.14787 10997.895 0.99310699 - 334000 1167.4901 -3384.1707 642.92451 -4027.0952 720.69542 17606.076 -22358.201 296.27452 -825.09333 10827.235 1.0087605 - 335000 1170.8957 -3347.2778 693.46728 -4040.7451 719.40006 17593.405 -22359.154 319.5658 -745.64142 10593.577 1.0310103 - 336000 1174.5825 -3415.6198 639.10685 -4054.7266 778.99574 17515.422 -22355.363 294.51525 -117.21566 10938.837 0.99846879 - 337000 1177.9953 -3380.0685 641.85695 -4021.9255 780.10219 17553.447 -22360.169 295.78256 -173.40437 10971.502 0.995496 - 338000 1181.4932 -3373.5112 653.3134 -4026.8246 751.78483 17578.019 -22362.382 301.06196 -34.106018 11013.736 0.99167869 - 339000 1185.1147 -3431.3333 635.51808 -4066.8514 756.50674 17533.479 -22360.21 292.86146 -465.64137 10756.375 1.0154059 -SHAKE stats (type/ave/delta/count) on step 340000 - 3 0.999995 5.96229e-06 1080 - 4 109.470 0.000732477 360 - 340000 1188.5962 -3346.2963 673.32982 -4019.6261 722.15807 17611.64 -22358.347 310.28599 -693.79878 10797.884 1.0115025 - 341000 1192.1865 -3371.0221 653.42102 -4024.4431 761.88256 17570.74 -22360.318 301.11155 209.09183 10737.636 1.017178 - 342000 1195.8845 -3396.3023 631.90384 -4028.2062 756.87695 17572.516 -22361.3 291.19594 13.968975 10830.324 1.0084727 - 343000 1199.4905 -3345.0689 701.13339 -4046.2023 742.76431 17565.027 -22358.88 323.09852 -618.15991 10945.023 0.99790441 - 344000 1203.1011 -3317.5699 636.42418 -3953.9941 684.35112 17715.115 -22358.933 293.27902 -1094.2521 10945.573 0.99785432 - 345000 1206.7317 -3359.9033 622.32662 -3982.2299 768.54061 17601.682 -22357.646 286.78253 327.66824 10920.393 1.0001551 - 346000 1210.3324 -3410.2788 637.73965 -4048.0185 720.38234 17585.767 -22358.547 293.88521 -1191.9673 10884.912 1.0034152 - 347000 1213.9373 -3398.5354 600.68997 -3999.2254 794.42239 17562.312 -22359.324 276.81187 1558.644 10353.815 1.0548852 - 348000 1216.5736 -3347.8366 688.20926 -4036.0459 822.18305 17497.727 -22360.464 317.14278 594.80847 10971.634 0.99548403 - 349000 1220.066 -3354.84 660.30894 -4015.149 764.39676 17573.783 -22358.644 304.28567 11.079833 10835.191 1.0080198 -SHAKE stats (type/ave/delta/count) on step 350000 - 3 0.999970 4.93304e-06 1080 - 4 109.470 0.000408834 360 - 350000 1223.7122 -3394.705 646.11205 -4040.8171 744.31911 17572.226 -22361.505 297.74341 -220.78984 10853.557 1.006314 - 351000 1227.3808 -3287.6142 658.72737 -3946.3416 726.07738 17682.872 -22358.928 303.55684 -208.89186 10891.897 1.0027718 - 352000 1230.6866 -3407.2956 628.27322 -4035.5688 748.12827 17574.011 -22362.728 289.52287 51.21575 10695.628 1.021173 - 353000 1234.4568 -3399.2601 634.76564 -4034.0257 691.15877 17628.888 -22357.606 292.51472 -1426.3506 10831.782 1.008337 - 354000 1238.2524 -3372.0594 645.83305 -4017.8925 755.3964 17582.039 -22360.662 297.61484 -68.172099 10772.999 1.013839 - 355000 1241.7514 -3319.4074 675.33883 -3994.7462 742.06681 17617.482 -22359.442 311.21179 179.55146 10733.687 1.0175522 - 356000 1245.1075 -3429.6725 662.60916 -4092.2817 798.96569 17468.156 -22362.999 305.34566 -33.790555 10851.319 1.0065216 - 357000 1248.867 -3297.7672 666.20474 -3963.9719 757.53671 17635.291 -22362.236 307.00259 1079.4763 10669.403 1.023683 - 358000 1252.7032 -3357.3471 663.86186 -4021.2089 758.94423 17576.022 -22363.303 305.92293 -183.64058 10773.455 1.0137962 - 359000 1256.4519 -3348.162 684.72316 -4032.8851 698.43694 17621.891 -22355.609 315.5363 -1324.5976 10962.355 0.99632669 -SHAKE stats (type/ave/delta/count) on step 360000 - 3 1.00002 4.72419e-06 1080 - 4 109.470 0.000582811 360 - 360000 1260.2267 -3327.9397 660.00225 -3987.942 806.64301 17559.914 -22361.884 304.14434 1138.4884 10854.37 1.0062386 - 361000 1264.0011 -3415.5868 629.50001 -4045.0869 809.65924 17504.875 -22362.992 290.0882 719.01794 10714.376 1.0193862 - 362000 1267.6136 -3385.3031 647.55986 -4032.8629 786.8529 17536.421 -22361.419 298.4106 607.631 10884.404 1.0034621 - 363000 1271.1094 -3394.8417 632.87727 -4027.719 737.83047 17589.909 -22360.672 291.64452 -645.1035 10948.278 0.99760771 - 364000 1274.7361 -3321.5074 660.61497 -3982.1224 761.33363 17610.483 -22358.734 304.42669 310.86253 10903.462 1.0017082 - 365000 1278.6322 -3361.8137 692.19292 -4054.0066 745.27499 17556.888 -22358.847 318.97854 -440.40596 10847.032 1.0069194 - 366000 1282.5173 -3320.4963 668.6081 -3989.1043 760.33563 17600.542 -22354.907 308.11011 483.03808 10712.051 1.0196075 - 367000 1286.0448 -3317.1476 655.6967 -3972.8443 750.60664 17630.052 -22358.106 302.16024 365.54794 10827.013 1.0087812 - 368000 1289.015 -3359.8392 636.87869 -3996.7179 799.57924 17557.901 -22358.923 293.48846 1142.7443 10631.254 1.0273564 - 369000 1292.7438 -3341.4131 627.699 -3969.1121 692.47569 17693.989 -22361.692 289.25825 -1008.322 10926.334 0.99961125 -SHAKE stats (type/ave/delta/count) on step 370000 - 3 1.00000 3.84014e-06 1080 - 4 109.470 0.000463637 360 - 370000 1296.4545 -3374.0026 675.07214 -4049.0748 690.25686 17614.915 -22358.867 311.08889 -1599.6164 10821.924 1.0092555 - 371000 1300.1027 -3339.6045 636.53328 -3976.1378 761.77144 17618.423 -22360.701 293.32929 -9.5275011 11062.194 0.9873346 - 372000 1303.7901 -3419.025 630.60563 -4049.6306 787.24128 17514.02 -22355.6 290.59769 87.019513 10762.13 1.014863 - 373000 1307.501 -3426.4068 633.55297 -4059.9598 764.91812 17529.865 -22358.527 291.95589 63.427125 10596.795 1.0306972 - 374000 1311.2928 -3410.1949 642.82528 -4053.0202 748.55607 17554.353 -22360.747 296.22879 -479.95931 10830.028 1.0085003 - 375000 1314.8117 -3447.9566 627.80368 -4075.7603 741.01719 17542.051 -22361.983 289.30649 -623.3202 10698.054 1.0209414 - 376000 1318.5601 -3348.078 672.91746 -4020.9955 758.55279 17579.093 -22361.392 310.09597 223.00038 10780.763 1.0131089 - 377000 1322.2973 -3409.2214 621.52318 -4030.7445 803.61472 17518.943 -22358.27 286.41229 600.52446 10776.824 1.0134791 - 378000 1325.9441 -3278.6253 675.52729 -3954.1526 701.60256 17699.717 -22359.908 311.29863 -1028.1252 11126.097 0.98166385 - 379000 1329.6084 -3300.4491 695.70944 -3996.1585 728.2623 17630.339 -22358.81 320.59904 11.476324 10787.864 1.012442 -SHAKE stats (type/ave/delta/count) on step 380000 - 3 1.00000 1.38922e-05 1080 - 4 109.470 0.000832017 360 - 380000 1333.2728 -3388.2302 634.43367 -4022.6639 727.1488 17606.26 -22359.486 292.36174 -698.5274 10777.075 1.0134556 - 381000 1336.9932 -3404.4679 659.78161 -4064.2495 791.59391 17498.477 -22359.96 304.04266 645.79938 10606.043 1.0297985 - 382000 1340.7812 -3332.5113 654.72239 -3987.2336 762.70827 17599.755 -22354.606 301.71126 -26.323779 10979.584 0.99476324 - 383000 1344.5503 -3337.9409 651.91945 -3989.8604 773.10355 17593.22 -22361.623 300.41959 602.89547 10856.152 1.0060735 - 384000 1347.7242 -3333.6394 639.58737 -3973.2268 690.51204 17689.838 -22357.967 294.73669 -1188.2375 10882.598 1.0036286 - 385000 1351.1574 -3388.7821 639.70505 -4028.4871 730.77586 17593.566 -22357.534 294.79092 -701.27586 10901.324 1.0019046 - 386000 1354.7711 -3309.6503 652.13539 -3961.7856 744.26276 17649.673 -22360.953 300.5191 277.84066 10861.409 1.0055866 - 387000 1358.4944 -3292.1249 676.84605 -3968.971 708.17641 17675.497 -22358.897 311.90635 -750.00422 10913.368 1.0007989 - 388000 1362.1587 -3388.7126 638.52012 -4027.2327 744.19606 17584.49 -22363.26 294.24487 -365.94978 10901.811 1.0018598 - 389000 1365.8695 -3369.5098 649.64118 -4019.1509 728.23442 17610.492 -22360.872 299.36971 -722.6128 10915.591 1.0005951 -SHAKE stats (type/ave/delta/count) on step 390000 - 3 0.999966 4.00291e-06 1080 - 4 109.470 0.000349054 360 - 390000 1369.5844 -3390.9567 633.21243 -4024.1691 764.46619 17567.168 -22359.723 291.79897 216.86966 10755.247 1.0155124 - 391000 1373.2349 -3310.617 669.95903 -3980.576 739.94501 17636.184 -22359.518 308.73265 391.89661 10617.539 1.0286835 - 392000 1376.9594 -3297.2685 690.48807 -3987.7566 748.70526 17615.503 -22358.276 318.19291 203.26093 10792.352 1.012021 - 393000 1380.6565 -3319.349 681.60944 -4000.9584 709.73965 17643.704 -22360.953 314.10143 -618.87483 10686.155 1.0220782 - 394000 1384.379 -3354.1452 651.52152 -4005.6668 796.30745 17552.062 -22359.747 300.23622 1572.1285 10416.584 1.0485286 - 395000 1388.0833 -3358.9819 664.79836 -4023.7802 799.86008 17531.403 -22359.772 306.3545 1081.9963 10784.917 1.0127187 - 396000 1391.736 -3354.2702 666.69688 -4020.9671 784.21401 17546.747 -22357.741 307.22938 406.39085 10717.897 1.0190513 - 397000 1395.5183 -3304.5386 641.29132 -3945.8299 766.37704 17642.684 -22358.209 295.52191 1345.0285 10673.462 1.0232937 - 398000 1399.2281 -3394.2398 635.98841 -4030.2282 766.9569 17557.953 -22359.713 293.0782 -233.62424 10878.486 1.0040079 - 399000 1402.7852 -3369.1549 639.31663 -4008.4716 770.02457 17577.198 -22360.066 294.61192 11.203012 11128.327 0.98146707 -SHAKE stats (type/ave/delta/count) on step 400000 - 3 1.00001 4.20312e-06 1080 - 4 109.470 0.000350511 360 - 400000 1405.8989 -3359.5337 649.88652 -4009.4202 703.36437 17644.279 -22361.909 299.48277 -918.17582 10795.967 1.0116821 - 401000 1409.6274 -3355.4712 632.14791 -3987.6191 823.71014 17541.455 -22357.816 291.30841 983.60599 11003.778 0.99257612 - 402000 1413.2972 -3358.456 675.32553 -4033.7816 772.21732 17547.979 -22359.516 311.20566 670.8581 10633.737 1.0271165 - 403000 1417.069 -3319.9696 675.63184 -3995.6014 781.47808 17571.566 -22354.899 311.34681 904.01528 10751.452 1.0158708 - 404000 1420.9838 -3374.7191 646.78338 -4021.5025 719.40099 17616.106 -22360.823 298.05278 -565.80952 10740.224 1.0169328 - 405000 1424.7272 -3399.7014 648.86499 -4048.5664 828.21716 17478.727 -22358.814 299.01203 1197.2322 10737.456 1.017195 - 406000 1428.4925 -3385.5236 632.38654 -4017.9101 731.55362 17603.019 -22357.408 291.41838 -684.4984 10834.204 1.0081116 - 407000 1432.2326 -3277.3563 677.93308 -3955.2894 706.95648 17692.33 -22359.028 312.40728 -695.97484 11056.736 0.98782197 - 408000 1435.9353 -3367.8734 663.78549 -4031.6589 779.43147 17542.855 -22358.02 305.88774 22.60569 10976.266 0.99506394 - 409000 1439.6738 -3333.6885 661.1946 -3994.8831 759.37085 17602.035 -22360.193 304.6938 312.71843 10930.234 0.99925458 -SHAKE stats (type/ave/delta/count) on step 410000 - 3 1.00004 1.07103e-05 1080 - 4 109.470 0.000795509 360 - 410000 1443.0183 -3337.7433 664.83661 -4002.5799 707.44108 17645.194 -22359.37 306.37212 -561.47951 10725.331 1.018345 - 411000 1446.6991 -3388.6561 661.61306 -4050.2691 782.94745 17524.997 -22362.228 304.88663 562.05584 10895.066 1.0024801 - 412000 1450.3884 -3382.1659 658.10075 -4040.2666 794.60548 17518.567 -22359.208 303.26808 140.00523 10889.046 1.0030343 - 413000 1454.0497 -3375.1463 620.41148 -3995.5578 695.5319 17663.29 -22359.29 285.89999 -1420.7695 10839.266 1.0076408 - 414000 1457.8296 -3352.1275 677.03996 -4029.1675 683.67555 17646.072 -22362.278 311.99571 -1108.5655 10657.055 1.0248691 - 415000 1461.5571 -3355.0248 640.72155 -3995.7463 782.07081 17579.069 -22360.238 295.25934 817.74705 10776.825 1.0134791 - 416000 1465.0039 -3299.6307 718.55495 -4018.1856 739.00537 17599.167 -22359.821 331.12678 -408.28056 10974.076 0.99526254 - 417000 1468.1 -3377.6096 672.15282 -4049.7625 822.00518 17485.41 -22359.973 309.7436 1035.4767 10794.879 1.0117841 - 418000 1471.5714 -3422.5434 652.55582 -4075.0992 743.13484 17540.668 -22361.378 300.71285 -382.93539 10566.122 1.0336892 - 419000 1475.3069 -3336.923 620.88175 -3957.8048 693.94454 17702.198 -22357.759 286.1167 -1120.1568 10955.61 0.99694009 -SHAKE stats (type/ave/delta/count) on step 420000 - 3 1.00006 6.21551e-06 1080 - 4 109.470 0.000594085 360 - 420000 1479.0152 -3297.7118 681.23817 -3978.95 789.69351 17588.972 -22360.809 313.93034 749.97349 10863.739 1.0053709 - 421000 1482.6872 -3335.0739 649.68125 -3984.7551 732.40947 17640.78 -22359.942 299.38818 -123.85289 10911.766 1.0009458 - 422000 1486.3826 -3290.8576 710.15499 -4001.0126 751.29873 17605.116 -22359.305 327.25588 -287.86306 11041.133 0.98921795 - 423000 1489.9787 -3362.7504 645.68446 -4008.4349 729.9992 17619.145 -22360.754 297.54637 -538.69403 11020.124 0.99110383 - 424000 1493.733 -3323.3384 678.34737 -4001.6858 729.19577 17617.619 -22352.183 312.5982 -501.51374 10911.953 1.0009287 - 425000 1497.4591 -3305.1772 699.25299 -4004.4302 773.63344 17579.422 -22360.717 322.23199 559.88135 10916.658 1.0004973 - 426000 1501.0828 -3347.0156 629.87635 -3976.892 733.25772 17644.562 -22357.984 290.26163 -335.35905 10912.512 1.0008774 - 427000 1504.4725 -3366.2701 649.9709 -4016.241 745.57986 17595.625 -22359.225 299.52166 -124.24942 10816.39 1.0097719 - 428000 1507.5341 -3343.0768 644.64614 -3987.7229 743.87804 17623.728 -22358.935 297.06788 375.55574 10729.373 1.0179613 - 429000 1511.2095 -3307.9638 624.43339 -3932.3972 775.51938 17648.399 -22359.807 287.75338 641.32661 11020.242 0.99109318 -SHAKE stats (type/ave/delta/count) on step 430000 - 3 1.00005 1.73951e-05 1080 - 4 109.470 0.00203123 360 - 430000 1514.9167 -3318.047 681.53516 -3999.5821 751.55978 17604.977 -22358.5 314.0672 129.28592 10749.423 1.0160626 - 431000 1518.4775 -3308.6497 700.49387 -4009.1436 753.69713 17594.079 -22359.802 322.80382 466.52898 10764.252 1.0146628 - 432000 1522.1853 -3319.3963 658.06739 -3977.4637 731.61762 17648.488 -22360.567 303.25271 -506.152 10894.796 1.002505 - 433000 1525.8638 -3290.1502 679.79403 -3969.9442 717.61146 17670.291 -22362.336 313.26485 -416.69464 10932.386 0.99905794 - 434000 1529.7545 -3318.6452 658.07981 -3976.725 748.61142 17628.977 -22360.594 303.25843 -112.12157 10984.882 0.9942835 - 435000 1533.5893 -3405.4558 631.03721 -4036.493 741.39977 17579.08 -22360.434 290.79657 -505.13131 10976.668 0.99502752 - 436000 1537.3175 -3405.579 630.84697 -4036.4259 796.0291 17523.419 -22357.929 290.70891 51.229966 11045.844 0.98879608 - 437000 1541.0047 -3325.628 679.44845 -4005.0764 771.09343 17579.845 -22360.23 313.1056 465.42758 10834.698 1.0080657 - 438000 1544.6907 -3302.54 665.8345 -3968.3745 743.48817 17644.808 -22360.538 306.83197 157.63329 10778.079 1.0133612 - 439000 1548.4296 -3295.8822 694.12622 -3990.0084 788.55755 17579.486 -22360.626 319.86945 1166.3311 10722.995 1.0185668 -SHAKE stats (type/ave/delta/count) on step 440000 - 3 0.999994 7.64334e-06 1080 - 4 109.470 0.000521625 360 - 440000 1552.2868 -3381.9131 654.01558 -4035.9287 767.88875 17554.756 -22361.455 301.38554 -29.996074 10916.144 1.0005444 - 441000 1555.0167 -3305.8072 632.52511 -3938.3323 747.72323 17669.36 -22359.501 291.48223 109.03494 10966.23 0.99597465 - 442000 1558.7122 -3303.7364 667.11564 -3970.8521 703.94034 17682.899 -22361.298 307.42235 -534.04765 10790.526 1.0121922 - 443000 1562.4075 -3319.8085 669.07911 -3988.8876 773.34743 17594.542 -22360.216 308.32717 107.32212 11007.345 0.9922544 - 444000 1566.065 -3367.7355 644.81338 -4012.5489 787.89988 17555.603 -22359.273 297.14495 649.80933 10809.069 1.0104559 - 445000 1569.8139 -3392.2348 656.98534 -4049.2201 752.66635 17555.517 -22359.966 302.75408 -324.48838 10813.445 1.0100469 - 446000 1573.4198 -3453.1577 623.74315 -4076.9009 750.93251 17531.527 -22361.51 287.4353 -479.30687 10714.141 1.0194085 - 447000 1576.7646 -3344.6891 637.42389 -3982.1129 754.13439 17620.41 -22359.482 293.7397 -78.088762 11145.152 0.97998541 - 448000 1580.4367 -3362.7768 656.07241 -4018.8492 735.50873 17601.817 -22358.465 302.33337 -809.04002 11051.434 0.98829587 - 449000 1584.0357 -3380.5318 645.59792 -4026.1298 764.44342 17567.831 -22361.053 297.50649 328.63379 10751.366 1.015879 -SHAKE stats (type/ave/delta/count) on step 450000 - 3 0.999927 1.43313e-05 1080 - 4 109.470 0.00127493 360 - 450000 1587.2656 -3340.4951 668.66163 -4009.1567 765.24735 17579.026 -22357.465 308.13478 192.9121 10678.956 1.0227673 - 451000 1590.6959 -3354.2507 670.29656 -4024.5472 782.33099 17552.344 -22361.717 308.88819 856.82624 10675.149 1.0231321 - 452000 1594.2556 -3395.227 627.33211 -4022.5591 748.45763 17587.759 -22362.813 289.08918 148.70018 10511.375 1.0390731 - 453000 1597.935 -3351.6682 648.60424 -4000.2724 724.35234 17631.578 -22361.612 298.89187 -173.72573 10696.783 1.0210628 - 454000 1601.6662 -3388.8101 618.02396 -4006.834 712.71775 17635.653 -22360.044 284.79977 -1286.5317 10864.333 1.0053159 - 455000 1605.3756 -3356.2262 621.34641 -3977.5726 785.68734 17590.344 -22356.799 286.33083 634.72804 10873.672 1.0044525 - 456000 1609.0963 -3351.9838 636.60086 -3988.5847 745.77759 17620.497 -22357.907 293.36043 -138.18232 10947.118 0.99771345 - 457000 1612.83 -3347.1743 646.54784 -3993.7221 793.20819 17570.465 -22360.826 297.94423 576.67608 10976.079 0.99508092 - 458000 1616.5422 -3307.8645 645.32704 -3953.1915 751.95001 17642.458 -22353.313 297.38166 436.66728 10947.76 0.99765491 - 459000 1620.135 -3379.2519 625.7241 -4004.976 739.25114 17608.17 -22357.163 288.34817 -317.35607 10734.447 1.0174801 -SHAKE stats (type/ave/delta/count) on step 460000 - 3 1.00010 8.06119e-06 1080 - 4 109.470 0.00103366 360 - 460000 1624.0457 -3386.4002 639.41057 -4025.8108 744.94789 17587.793 -22361.495 294.65521 -95.281292 10817.469 1.0096712 - 461000 1627.7099 -3314.7271 676.40994 -3991.137 779.76799 17583.261 -22357.364 311.70538 1212.823 10556.535 1.034628 - 462000 1631.4394 -3327.2398 653.11512 -3980.3549 782.99342 17592.236 -22358.236 300.97059 1339.9596 10544.503 1.0358086 - 463000 1635.077 -3375.6675 661.25478 -4036.9223 798.68952 17522.564 -22361.327 304.72153 1357.9608 10584.441 1.0319002 - 464000 1638.721 -3329.7926 646.15144 -3975.944 800.75799 17579.813 -22360.166 297.76156 667.8739 10949.797 0.99746932 - 465000 1642.3212 -3352.7222 661.37065 -4014.0929 782.83785 17558.072 -22358.254 304.77493 282.32145 11084.245 0.98537043 - 466000 1646.0195 -3364.8917 615.88226 -3980.774 708.72175 17666.368 -22359.642 283.81283 -1552.9833 11383.951 0.95942844 - 467000 1649.7457 -3330.5564 649.37534 -3979.9317 752.54682 17621.202 -22358.678 299.24721 240.94946 10839.253 1.007642 - 468000 1653.4443 -3365.0825 637.88927 -4002.9718 769.17305 17582.671 -22359.861 293.95417 262.51764 10745.747 1.0164102 - 469000 1657.1821 -3387.7195 650.56483 -4038.2843 715.77862 17600.197 -22358.077 299.79535 -1305.0237 10934.69 0.99884743 -SHAKE stats (type/ave/delta/count) on step 470000 - 3 1.00001 4.38689e-06 1080 - 4 109.470 0.000400934 360 - 470000 1660.8099 -3343.0344 637.89246 -3980.9268 745.13733 17630.638 -22360.424 293.95563 420.39617 10715.771 1.0192535 - 471000 1664.5407 -3299.8838 656.68257 -3956.5664 722.3837 17675.936 -22359.859 302.61455 -249.97678 10878.199 1.0040345 - 472000 1668.2221 -3380.0825 635.30396 -4015.3865 702.22385 17636.666 -22356.763 292.76279 -1004.724 10818.838 1.0095434 - 473000 1671.8666 -3386.2306 606.86384 -3993.0944 748.77598 17615.172 -22360.297 279.65693 -301.9475 11072.055 0.98645521 - 474000 1675.497 -3382.5807 618.74449 -4001.3252 837.12179 17520.362 -22361.248 285.13181 1625.6456 10954.916 0.99700329 - 475000 1679.1341 -3428.1706 637.85995 -4066.0306 830.08573 17459.208 -22360.863 293.94065 855.29887 11034.43 0.98981887 - 476000 1682.7151 -3424.5505 654.22707 -4078.7776 828.06712 17450.333 -22361.118 301.483 667.9678 10938.425 0.99850639 - 477000 1685.5296 -3378.8536 670.19091 -4049.0445 754.33172 17552.858 -22361.549 308.83951 -316.14519 10868.553 1.0049256 - 478000 1688.5633 -3369.244 673.73353 -4042.9776 753.75728 17558.348 -22359.242 310.47203 -397.80357 10929.803 0.99929406 - 479000 1692.3179 -3381.9068 647.25569 -4029.1625 746.36922 17576.75 -22357.424 298.27043 -121.52742 10712.041 1.0196084 -SHAKE stats (type/ave/delta/count) on step 480000 - 3 1.00005 3.82080e-06 1080 - 4 109.470 0.000393474 360 - 480000 1696.0335 -3342.1732 656.26238 -3998.4356 743.46194 17617.175 -22362.663 302.42092 148.14078 10739.837 1.0169695 - 481000 1699.7779 -3363.7094 671.08369 -4034.7931 769.1033 17553.912 -22360.967 309.25092 199.97573 10830.132 1.0084906 - 482000 1702.4983 -3445.3799 638.28805 -4083.6679 815.39306 17458.385 -22360.673 294.13793 618.65758 10691.47 1.0215702 - 483000 1706.2163 -3329.7663 668.04493 -3997.8113 758.76349 17599.058 -22360.671 307.85059 262.6979 10699.328 1.0208199 - 484000 1709.8447 -3364.4607 641.85498 -4006.3157 758.57615 17591.951 -22359.7 295.78166 507.85892 10625.944 1.0278698 - 485000 1713.5842 -3318.6061 660.94339 -3979.5495 772.97414 17605.295 -22361.826 304.57804 755.20972 10708.537 1.019942 - 486000 1717.4372 -3353.0321 678.73262 -4031.7648 773.20412 17552.718 -22360.183 312.77573 508.03752 10603.48 1.0300474 - 487000 1721.1298 -3357.5085 658.65555 -4016.164 747.04916 17595.052 -22361.26 303.52375 55.505412 10793.473 1.0119159 - 488000 1724.7837 -3351.2401 639.84512 -3991.0852 771.53392 17592.117 -22358.696 294.85547 401.28734 10879.114 1.00395 - 489000 1728.4832 -3373.4271 596.03983 -3969.467 796.1425 17590.246 -22358.885 274.66897 839.48922 10915.562 1.0005978 -SHAKE stats (type/ave/delta/count) on step 490000 - 3 0.999861 6.23127e-06 1080 - 4 109.470 0.000502104 360 - 490000 1732.1708 -3397.1454 648.08029 -4045.2257 724.06293 17586.722 -22359.848 298.65042 -1074.9061 10973.062 0.99535449 - 491000 1735.8659 -3368.6083 643.9512 -4012.5595 715.71358 17625.938 -22357.08 296.74764 -868.04427 11049.65 0.98845545 - 492000 1739.4685 -3346.7122 671.05051 -4017.7627 752.50126 17581.587 -22355.988 309.23563 -336.48875 10931.017 0.99918308 - 493000 1743.2102 -3385.1294 624.74625 -4009.8756 724.34624 17622.012 -22359.101 287.89755 -474.43111 10702.337 1.0205329 - 494000 1746.8867 -3361.285 664.03473 -4025.3197 804.24147 17529.776 -22361.674 306.0026 1786.3188 10379.575 1.0522673 - 495000 1750.6918 -3379.7129 634.38429 -4014.0972 765.23265 17578.873 -22362.407 292.33899 -183.92129 10913.822 1.0007573 - 496000 1754.4089 -3344.0955 668.84368 -4012.9392 771.59993 17573.416 -22359.684 308.21867 337.42818 10878.901 1.0039697 - 497000 1758.2169 -3316.168 646.18157 -3962.3495 698.97648 17695.335 -22359.708 297.77545 -814.79486 10939.151 0.99844012 - 498000 1761.8871 -3363.0834 667.44504 -4030.5284 733.67098 17595.644 -22362.444 307.57415 -153.20983 10723.964 1.0184748 - 499000 1765.5815 -3319.657 662.55476 -3982.2117 786.92118 17580.582 -22354.011 305.32059 808.714 10911.148 1.0010025 -SHAKE stats (type/ave/delta/count) on step 500000 - 3 1.00010 3.99787e-06 1080 - 4 109.470 0.000411012 360 - 500000 1769.2594 -3372.6604 650.54503 -4023.2054 773.53406 17559.64 -22358.402 299.78623 -341.66475 11255.189 0.97040456 -Loop time of 1769.26 on 12 procs for 500000 steps with 1089 atoms + 0 0 -3392.5233 655.59989 -4048.1232 788.37821 14629.081 -19468.975 302.11563 66.207268 10884.769 1.0034285 + 1000 1.6811173 -3299.5075 692.20562 -3991.7131 778.25752 14691.657 -19467.153 318.9844 531.54794 10884.769 1.0034285 + 2000 3.4266793 -3345.8401 672.15357 -4017.9937 754.89913 14692.39 -19468.044 309.74395 -147.16589 10884.769 1.0034285 + 3000 5.6563153 -3347.3876 680.24737 -4027.635 801.32207 14634.959 -19469.614 313.47376 608.24729 10884.769 1.0034285 + 4000 8.3285509 -3422.8843 642.07627 -4064.9605 749.54977 14646.739 -19465.434 295.88363 -798.2545 10884.769 1.0034285 + 5000 11.003447 -3395.7269 651.90953 -4047.6364 794.41883 14625.696 -19470.699 300.41502 424.90838 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-3367.7301 630.59081 -3998.3209 761.83084 14703.35 -19468.711 290.59086 99.969115 10884.769 1.0034285 + 499000 1285.1837 -3309.0757 652.60901 -3961.6847 760.3183 14738.726 -19467.155 300.73736 352.38315 10884.769 1.0034285 + 500000 1288.0731 -3360.42 669.85238 -4030.2724 780.88169 14655.258 -19469.761 308.68351 410.74767 10884.769 1.0034285 +Loop time of 1288.07 on 12 procs for 500000 steps with 1089 atoms -Performance: 48.834 ns/day, 0.491 hours/ns, 282.604 timesteps/s -93.3% CPU use with 12 MPI tasks x 1 OpenMP threads +Performance: 33.538 ns/day, 0.716 hours/ns, 388.177 timesteps/s +92.8% CPU use with 12 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 626.96 | 675.35 | 732.52 | 104.4 | 38.17 -Bond | 0.41163 | 0.79848 | 1.2905 | 31.1 | 0.05 -Kspace | 452.16 | 513.95 | 564.29 | 130.3 | 29.05 -Neigh | 104.04 | 104.28 | 104.52 | 1.3 | 5.89 -Comm | 154.72 | 184.65 | 233.03 | 229.9 | 10.44 -Output | 0.089768 | 0.098066 | 0.098956 | 0.8 | 0.01 -Modify | 188.26 | 259.51 | 296.05 | 276.9 | 14.67 -Other | | 30.62 | | | 1.73 +Pair | 586.82 | 650.28 | 723.75 | 172.7 | 50.49 +Bond | 0.21603 | 0.47536 | 1.0816 | 38.6 | 0.04 +Kspace | 261.99 | 333.22 | 394.35 | 230.9 | 25.87 +Neigh | 52.434 | 52.566 | 52.723 | 1.3 | 4.08 +Comm | 134.36 | 137.58 | 140.67 | 18.6 | 10.68 +Output | 0.088694 | 0.094951 | 0.095607 | 0.6 | 0.01 +Modify | 91.711 | 92.795 | 93.695 | 7.3 | 7.20 +Other | | 21.06 | | | 1.63 -Nlocal: 90.7500 ave 99 max 76 min -Histogram: 1 1 0 0 0 1 4 2 1 2 -Nghost: 3716.00 ave 3750 max 3667 min -Histogram: 1 0 0 1 1 2 3 3 0 1 -Neighs: 31364.8 ave 36289 max 27059 min -Histogram: 2 0 0 2 2 3 2 0 0 1 +Nlocal: 90.7500 ave 99 max 84 min +Histogram: 2 1 2 0 0 3 2 0 1 1 +Nghost: 3801.33 ave 3848 max 3759 min +Histogram: 1 1 2 2 1 0 1 3 0 1 +Neighs: 32343.8 ave 35671 max 30135 min +Histogram: 3 1 2 1 0 1 2 0 1 1 -Total # of neighbors = 376377 -Ave neighs/atom = 345.61708 +Total # of neighbors = 388125 +Ave neighs/atom = 356.40496 Ave special neighs/atom = 2.0495868 -Neighbor list builds = 41293 -Dangerous builds = 6761 +Neighbor list builds = 20690 +Dangerous builds = 0 # write_restart restart.*.lmp write_data data.*.lmp System init for write_data ... PPPM initialization ... using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339) - G vector (1/distance) = 0.30686501 - grid = 20 20 20 + G vector (1/distance) = 0.26771633 + grid = 12 12 12 stencil order = 5 - estimated absolute RMS force accuracy = 0.0026750428 - estimated relative force accuracy = 8.0558119e-06 + estimated absolute RMS force accuracy = 0.025848288 + estimated relative force accuracy = 7.7841351e-05 using double precision FFTW3 - 3d grid and FFT values/proc = 4046 800 + 3d grid and FFT values/proc = 1859 144 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 @@ -1187,4 +975,4 @@ Neighbor list info ... pair build: half/bin/newton stencil: half/bin/3d/newton bin: standard -Total wall time: 0:42:49 +Total wall time: 0:30:56 diff --git a/examples/USER/fep/CH4-CF4/bar10/bar10.fep b/examples/USER/fep/CH4-CF4/bar10/bar10.fep index 00c1def6f9..d159d1761a 100644 --- a/examples/USER/fep/CH4-CF4/bar10/bar10.fep +++ b/examples/USER/fep/CH4-CF4/bar10/bar10.fep @@ -1,5003 +1,5003 @@ # Time-averaged data for fix FEP # TimeStep c_FEP[1] c_FEP[2] -0 14.2343 4.27086e-11 -100 15.0532 1.08131e-11 -200 11.581 3.65954e-09 -300 13.6553 1.12809e-10 -400 12.5493 7.21158e-10 -500 11.0059 9.60259e-09 -600 12.2368 1.21812e-09 -700 12.6058 6.56001e-10 -800 12.783 4.87256e-10 -900 16.2772 1.38776e-12 -1000 13.4229 1.66594e-10 -1100 13.1014 2.8564e-10 -1200 12.4669 8.28059e-10 -1300 16.0706 1.96267e-12 -1400 10.4473 2.45067e-08 -1500 13.2128 2.3696e-10 -1600 11.8603 2.29065e-09 -1700 12.6867 5.72675e-10 -1800 11.524 4.02679e-09 -1900 13.0045 3.36054e-10 -2000 12.1057 1.51778e-09 -2100 13.5189 1.41815e-10 -2200 15.0706 1.05034e-11 -2300 14.7986 1.65759e-11 -2400 13.9365 7.03826e-11 -2500 12.3704 9.7357e-10 -2600 8.47663 6.68212e-07 -2700 11.9752 1.88912e-09 -2800 13.297 2.05744e-10 -2900 14.0154 6.16601e-11 -3000 15.7624 3.29136e-12 -3100 12.8149 4.61895e-10 -3200 16.4747 9.96499e-13 -3300 12.8378 4.44491e-10 -3400 13.8285 8.43603e-11 -3500 11.046 8.9774e-09 -3600 11.3469 5.41958e-09 -3700 11.8427 2.35922e-09 -3800 15.9062 2.58557e-12 -3900 9.66732 9.06801e-08 -4000 16.0004 2.20765e-12 -4100 12.3025 1.09108e-09 -4200 12.4574 8.41433e-10 -4300 12.8031 4.71117e-10 -4400 13.9979 6.34977e-11 -4500 14.447 2.98944e-11 -4600 15.1398 9.3519e-12 -4700 11.9657 1.91959e-09 -4800 15.964 2.34667e-12 -4900 12.2545 1.18256e-09 -5000 10.5161 2.18368e-08 -5100 14.9372 1.31372e-11 -5200 13.3438 1.90207e-10 -5300 16.5889 8.22719e-13 -5400 13.3197 1.98077e-10 -5500 17.5706 1.58524e-13 -5600 13.9393 7.00515e-11 -5700 13.2339 2.28728e-10 -5800 16.8088 5.6895e-13 -5900 16.5015 9.52615e-13 -6000 12.5434 7.28281e-10 -6100 13.4514 1.58795e-10 -6200 10.3163 3.05293e-08 -6300 12.7208 5.40841e-10 -6400 13.7437 9.7252e-11 -6500 16.6782 7.08306e-13 -6600 14.1742 4.72393e-11 -6700 14.361 3.45337e-11 -6800 11.8591 2.2954e-09 -6900 11.5706 3.72375e-09 -7000 16.5317 9.05553e-13 -7100 13.0552 3.08659e-10 -7200 16.6121 7.91281e-13 -7300 9.97623 5.40106e-08 -7400 11.2982 5.88062e-09 -7500 12.4457 8.58068e-10 -7600 10.2614 3.34753e-08 -7700 13.2465 2.23949e-10 -7800 9.40314 1.41241e-07 -7900 11.9826 1.86586e-09 -8000 15.508 5.04275e-12 -8100 13.3514 1.87808e-10 -8200 11.2362 6.52577e-09 -8300 10.9626 1.03264e-08 -8400 13.7105 1.02829e-10 -8500 12.4667 8.28313e-10 -8600 13.97 6.65342e-11 -8700 11.0686 8.64383e-09 -8800 11.7309 2.84605e-09 -8900 12.7654 5.01933e-10 -9000 13.0549 3.08826e-10 -9100 10.9226 1.10432e-08 -9200 11.4319 4.69922e-09 -9300 12.3172 1.06435e-09 -9400 11.3483 5.40653e-09 -9500 10.3486 2.89207e-08 -9600 11.5718 3.71647e-09 -9700 12.8668 4.2339e-10 -9800 13.0718 3.00211e-10 -9900 12.0373 1.70222e-09 -10000 14.0877 5.46182e-11 -10100 13.7531 9.57449e-11 -10200 13.0282 3.22984e-10 -10300 11.9872 1.85143e-09 -10400 7.33 4.57308e-06 -10500 13.5355 1.37923e-10 -10600 13.6224 1.19201e-10 -10700 12.3873 9.46296e-10 -10800 12.8833 4.11812e-10 -10900 12.8184 4.59166e-10 -11000 12.6042 6.57673e-10 -11100 14.0433 5.88422e-11 -11200 11.0105 9.52867e-09 -11300 13.0106 3.32644e-10 -11400 14.0831 5.5042e-11 -11500 12.1287 1.46024e-09 -11600 12.8283 4.51605e-10 -11700 14.1384 5.01679e-11 -11800 13.9741 6.60874e-11 -11900 10.6753 1.67204e-08 -12000 14.4684 2.88391e-11 -12100 10.0002 5.18784e-08 -12200 8.76681 4.10697e-07 -12300 10.9884 9.88823e-09 -12400 13.7907 8.98859e-11 -12500 10.853 1.24093e-08 -12600 17.4667 1.88712e-13 -12700 11.7131 2.93229e-09 -12800 12.1662 1.37127e-09 -12900 12.6282 6.31819e-10 -13000 13.0308 3.21583e-10 -13100 12.6655 5.93489e-10 -13200 12.7172 5.44127e-10 -13300 14.6397 2.16386e-11 -13400 12.8684 4.2228e-10 -13500 13.3317 1.9413e-10 -13600 15.0075 1.16758e-11 -13700 14.416 3.14903e-11 -13800 12.4572 8.41594e-10 -13900 10.6493 1.74644e-08 -14000 10.3602 2.83628e-08 -14100 12.1913 1.31478e-09 -14200 10.1325 4.15566e-08 -14300 14.0605 5.7171e-11 -14400 10.923 1.1035e-08 -14500 12.0989 1.53522e-09 -14600 13.7048 1.03818e-10 -14700 11.979 1.87712e-09 -14800 15.183 8.69788e-12 -14900 13.4375 1.62559e-10 -15000 16.1039 1.85607e-12 -15100 12.0437 1.68418e-09 -15200 15.2406 7.89702e-12 -15300 13.3155 1.99475e-10 -15400 14.1085 5.27439e-11 -15500 15.9981 2.2163e-12 -15600 12.3124 1.07295e-09 -15700 12.5759 6.89709e-10 -15800 12.7314 5.31345e-10 -15900 10.8203 1.31097e-08 -16000 12.2154 1.26273e-09 -16100 12.0466 1.67587e-09 -16200 12.3865 9.47579e-10 -16300 17.6886 1.30053e-13 -16400 14.8716 1.46645e-11 -16500 18.3459 4.31816e-14 -16600 14.1608 4.83127e-11 -16700 11.2656 6.21163e-09 -16800 14.3914 3.28147e-11 -16900 12.057 1.64698e-09 -17000 11.4192 4.80098e-09 -17100 13.3566 1.86185e-10 -17200 14.2158 4.40589e-11 -17300 17.9236 8.76957e-14 -17400 11.3909 5.03425e-09 -17500 15.8121 3.02773e-12 -17600 12.3832 9.52947e-10 -17700 15.8258 2.95913e-12 -17800 11.156 7.46449e-09 -17900 14.4731 2.86147e-11 -18000 10.5847 1.94648e-08 -18100 10.2476 3.42585e-08 -18200 12.2936 1.10736e-09 -18300 13.7149 1.02078e-10 -18400 12.4881 7.99086e-10 -18500 13.77 9.30649e-11 -18600 10.6531 1.7353e-08 -18700 17.7966 1.08502e-13 -18800 16.4275 1.0785e-12 -18900 12.2474 1.19656e-09 -19000 13.242 2.25622e-10 -19100 12.3459 1.01446e-09 -19200 13.9165 7.27869e-11 -19300 15.4222 5.82326e-12 -19400 14.4554 2.94741e-11 -19500 14.6118 2.2674e-11 -19600 12.581 6.8386e-10 -19700 9.38601 1.45359e-07 -19800 10.5079 2.21397e-08 -19900 11.9607 1.93571e-09 -20000 12.8171 4.60197e-10 -20100 12.8901 4.07178e-10 -20200 10.2086 3.65759e-08 -20300 11.8116 2.48557e-09 -20400 11.3036 5.82805e-09 -20500 10.6227 1.8261e-08 -20600 14.3488 3.52492e-11 -20700 13.0543 3.09153e-10 -20800 13.2265 2.31589e-10 -20900 14.7795 1.71151e-11 -21000 10.0153 5.05851e-08 -21100 13.8624 7.96959e-11 -21200 14.6835 2.01058e-11 -21300 12.0178 1.75878e-09 -21400 13.3473 1.89098e-10 -21500 14.8577 1.50108e-11 -21600 12.1971 1.30192e-09 -21700 11.6916 3.04002e-09 -21800 12.8467 4.3792e-10 -21900 12.4971 7.87208e-10 -22000 16.4565 1.02729e-12 -22100 13.6296 1.17776e-10 -22200 16.4725 1.00019e-12 -22300 12.1739 1.35371e-09 -22400 17.5792 1.5626e-13 -22500 14.2532 4.13781e-11 -22600 7.16295 6.05214e-06 -22700 13.956 6.81191e-11 -22800 15.4938 5.16422e-12 -22900 12.7012 5.58975e-10 -23000 15.6536 3.94981e-12 -23100 12.5432 7.28558e-10 -23200 13.5042 1.45356e-10 -23300 16.7709 6.06279e-13 -23400 15.7967 3.10718e-12 -23500 12.7934 4.78859e-10 -23600 13.9694 6.66055e-11 -23700 14.6341 2.18421e-11 -23800 13.8486 8.1571e-11 -23900 14.0802 5.53051e-11 -24000 14.5028 2.72231e-11 -24100 13.0165 3.29375e-10 -24200 12.9267 3.82893e-10 -24300 13.5374 1.37476e-10 -24400 13.1802 2.50297e-10 -24500 11.4964 4.21776e-09 -24600 13.8154 8.62391e-11 -24700 14.3307 3.6333e-11 -24800 13.4658 1.55005e-10 -24900 12.6899 5.69673e-10 -25000 11.6842 3.07767e-09 -25100 14.3425 3.56196e-11 -25200 14.3212 3.69199e-11 -25300 15.2802 7.38997e-12 -25400 13.0653 3.03469e-10 -25500 16.7346 6.44339e-13 -25600 14.5342 2.58254e-11 -25700 15.3564 6.50253e-12 -25800 12.6579 6.01068e-10 -25900 10.3301 2.98325e-08 -26000 20.0167 2.61922e-15 -26100 9.86597 6.49823e-08 -26200 15.0345 1.11584e-11 -26300 11.706 2.96745e-09 -26400 13.3625 1.84343e-10 -26500 8.14164 1.17205e-06 -26600 12.6475 6.11602e-10 -26700 12.2936 1.10747e-09 -26800 12.5674 6.99634e-10 -26900 13.5884 1.26212e-10 -27000 13.7866 9.05028e-11 -27100 12.7189 5.42637e-10 -27200 10.3578 2.84802e-08 -27300 9.78406 7.45542e-08 -27400 12.1178 1.48714e-09 -27500 13.0802 2.96001e-10 -27600 12.1162 1.49128e-09 -27700 16.5234 9.18258e-13 -27800 11.3099 5.76692e-09 -27900 13.545 1.35726e-10 -28000 13.5903 1.25804e-10 -28100 12.3845 9.50729e-10 -28200 13.0198 3.27533e-10 -28300 11.1855 7.10519e-09 -28400 13.007 3.34665e-10 -28500 12.4458 8.57958e-10 -28600 13.9167 7.27671e-11 -28700 11.4611 4.47493e-09 -28800 9.5488 1.10624e-07 -28900 12.5579 7.10889e-10 -29000 12.3632 9.85387e-10 -29100 14.1978 4.54082e-11 -29200 14.719 1.89417e-11 -29300 14.9128 1.36867e-11 -29400 11.8217 2.4438e-09 -29500 13.4808 1.51171e-10 -29600 12.3655 9.81534e-10 -29700 16.3407 1.2475e-12 -29800 12.394 9.35708e-10 -29900 14.2994 3.82935e-11 -30000 13.6872 1.06925e-10 -30100 12.4618 8.35153e-10 -30200 12.4267 8.8576e-10 -30300 11.7385 2.80984e-09 -30400 10.3458 2.90573e-08 -30500 13.0049 3.35831e-10 -30600 11.2606 6.26407e-09 -30700 14.0061 6.26342e-11 -30800 13.6467 1.14436e-10 -30900 13.2753 2.13364e-10 -31000 13.6254 1.18599e-10 -31100 12.5696 6.97039e-10 -31200 11.4166 4.82177e-09 -31300 12.4472 8.55918e-10 -31400 14.6211 2.23234e-11 -31500 12.9811 3.49547e-10 -31600 11.8947 2.16236e-09 -31700 14.66 2.0913e-11 -31800 12.778 4.91361e-10 -31900 13.7302 9.94796e-11 -32000 13.6195 1.19784e-10 -32100 12.1261 1.4667e-09 -32200 11.6024 3.53072e-09 -32300 11.919 2.07592e-09 -32400 13.3531 1.87264e-10 -32500 13.647 1.14389e-10 -32600 14.5289 2.60579e-11 -32700 12.0731 1.60305e-09 -32800 13.341 1.91115e-10 -32900 11.3853 5.08169e-09 -33000 11.2403 6.4811e-09 -33100 11.6427 3.29951e-09 -33200 12.5628 7.05048e-10 -33300 13.8614 7.98335e-11 -33400 13.7602 9.46053e-11 -33500 13.0182 3.28425e-10 -33600 10.8276 1.29507e-08 -33700 10.5096 2.20746e-08 -33800 11.5723 3.71316e-09 -33900 11.8209 2.44718e-09 -34000 12.3198 1.05976e-09 -34100 13.8364 8.32572e-11 -34200 14.3537 3.49609e-11 -34300 13.9298 7.11809e-11 -34400 13.2453 2.24409e-10 -34500 12.7077 5.52937e-10 -34600 12.0502 1.6659e-09 -34700 10.334 2.96382e-08 -34800 13.8162 8.61168e-11 -34900 11.1987 6.94931e-09 -35000 11.9091 2.11058e-09 -35100 12.922 3.85973e-10 -35200 14.4931 2.76682e-11 -35300 12.415 9.03386e-10 -35400 14.4435 3.00692e-11 -35500 11.1763 7.21493e-09 -35600 13.9591 6.7763e-11 -35700 8.78491 3.98415e-07 -35800 18.2378 5.17679e-14 -35900 14.5678 2.44129e-11 -36000 13.5796 1.2808e-10 -36100 14.2128 4.42823e-11 -36200 13.6765 1.08863e-10 -36300 13.4145 1.68959e-10 -36400 13.6532 1.13204e-10 -36500 12.1181 1.48656e-09 -36600 11.576 3.6903e-09 -36700 13.742 9.75409e-11 -36800 15.4043 6.00118e-12 -36900 10.6998 1.6046e-08 -37000 12.5736 6.92307e-10 -37100 10.7606 1.4491e-08 -37200 14.5357 2.57612e-11 -37300 11.7835 2.60565e-09 -37400 13.558 1.32795e-10 -37500 12.1048 1.51999e-09 -37600 14.7053 1.93842e-11 -37700 16.0293 2.10345e-12 -37800 13.7173 1.01656e-10 -37900 13.8303 8.41054e-11 -38000 11.0599 8.77065e-09 -38100 12.4186 8.97963e-10 -38200 13.9858 6.48027e-11 -38300 15.1787 8.76129e-12 -38400 14.366 3.42474e-11 -38500 9.77858 7.52426e-08 -38600 13.3057 2.02781e-10 -38700 12.2048 1.28523e-09 -38800 15.5311 4.85102e-12 -38900 12.5399 7.32583e-10 -39000 12.6162 6.44636e-10 -39100 17.6544 1.37744e-13 -39200 14.1041 5.31357e-11 -39300 17.0363 3.88424e-13 -39400 14.2577 4.10693e-11 -39500 13.6062 1.22486e-10 -39600 13.614 1.20896e-10 -39700 12.3315 1.03912e-09 -39800 14.2647 4.05874e-11 -39900 13.5361 1.37779e-10 -40000 10.2972 3.15272e-08 -40100 13.8191 8.57043e-11 -40200 13.6736 1.09404e-10 -40300 15.2452 7.83591e-12 -40400 13.4522 1.58584e-10 -40500 12.8001 4.73535e-10 -40600 10.6652 1.70056e-08 -40700 11.4946 4.23004e-09 -40800 11.0181 9.40747e-09 -40900 13.6379 1.16154e-10 -41000 15.3292 6.80702e-12 -41100 13.9841 6.4989e-11 -41200 13.2129 2.36941e-10 -41300 14.958 1.26874e-11 -41400 12.853 4.33318e-10 -41500 13.2816 2.11149e-10 -41600 13.3166 1.991e-10 -41700 12.7587 5.07548e-10 -41800 15.7291 3.48012e-12 -41900 12.3914 9.39834e-10 -42000 14.3133 3.7408e-11 -42100 14.1935 4.57394e-11 -42200 13.1557 2.60791e-10 -42300 14.7849 1.69616e-11 -42400 14.2494 4.16443e-11 -42500 14.0897 5.44339e-11 -42600 15.0151 1.15281e-11 -42700 13.9454 6.93445e-11 -42800 14.9234 1.34453e-11 -42900 12.6305 6.29339e-10 -43000 12.7204 5.41249e-10 -43100 13.7515 9.60024e-11 -43200 10.9078 1.13207e-08 -43300 10.1395 4.10694e-08 -43400 13.9965 6.36456e-11 -43500 14.0906 5.43503e-11 -43600 13.7621 9.43107e-11 -43700 14.4082 3.19066e-11 -43800 13.4678 1.54496e-10 -43900 13.8666 7.9136e-11 -44000 13.5144 1.42892e-10 -44100 14.8597 1.49607e-11 -44200 10.653 1.73551e-08 -44300 13.6729 1.09517e-10 -44400 13.0289 3.22578e-10 -44500 12.109 1.50926e-09 -44600 13.9174 7.26773e-11 -44700 12.6725 5.86559e-10 -44800 11.1041 8.14395e-09 -44900 12.0524 1.65969e-09 -45000 13.7691 9.32042e-11 -45100 12.533 7.41205e-10 -45200 16.4511 1.03666e-12 -45300 13.296 2.06093e-10 -45400 12.6499 6.09182e-10 -45500 11.8223 2.44127e-09 -45600 10.7632 1.44272e-08 -45700 8.27557 9.36232e-07 -45800 15.2503 7.77013e-12 -45900 11.8531 2.31852e-09 -46000 11.4656 4.44144e-09 -46100 12.2315 1.22901e-09 -46200 13.8051 8.77409e-11 -46300 14.941 1.30525e-11 -46400 14.7353 1.84329e-11 -46500 11.9858 1.8559e-09 -46600 12.8855 4.10314e-10 -46700 10.7857 1.38929e-08 -46800 15.2819 7.36872e-12 -46900 14.7083 1.92854e-11 -47000 12.871 4.20435e-10 -47100 13.2557 2.20501e-10 -47200 13.4766 1.52244e-10 -47300 13.4198 1.67447e-10 -47400 14.4163 3.14757e-11 -47500 13.5285 1.3954e-10 -47600 18.5315 3.16275e-14 -47700 10.3721 2.78045e-08 -47800 12.9213 3.864e-10 -47900 22.4835 4.17939e-17 -48000 13.0774 2.9737e-10 -48100 11.883 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1.73533e-11 -189800 11.9822 1.8672e-09 -189900 14.6158 2.25224e-11 -190000 13.8706 7.86057e-11 -190100 12.4001 9.26204e-10 -190200 11.9758 1.88725e-09 -190300 15.2937 7.22446e-12 -190400 11.6972 3.01133e-09 -190500 11.8035 2.51976e-09 -190600 13.6925 1.05989e-10 -190700 15.405 5.99397e-12 -190800 14.8404 1.54529e-11 -190900 12.2344 1.22311e-09 -191000 12.8506 4.35075e-10 -191100 12.9243 3.84447e-10 -191200 12.5006 7.82569e-10 -191300 14.7747 1.72523e-11 -191400 13.2247 2.32296e-10 -191500 11.5952 3.57323e-09 -191600 9.50545 1.18969e-07 -191700 14.195 4.56197e-11 -191800 14.3185 3.70872e-11 -191900 13.5653 1.3118e-10 -192000 12.0699 1.61163e-09 -192100 12.6668 5.9218e-10 -192200 13.747 9.67306e-11 -192300 13.7506 9.61411e-11 -192400 15.0656 1.05921e-11 -192500 11.91 2.10756e-09 -192600 10.3343 2.96219e-08 -192700 12.3661 9.80687e-10 -192800 13.2675 2.16173e-10 -192900 13.9133 7.3184e-11 -193000 11.9182 2.07881e-09 -193100 11.7748 2.6439e-09 -193200 14.2198 4.3764e-11 -193300 12.9048 3.97245e-10 -193400 14.0958 5.38821e-11 -193500 14.1163 5.20632e-11 -193600 16.4523 1.03464e-12 -193700 16.1722 1.65494e-12 -193800 12.5696 6.96996e-10 -193900 11.5644 3.76271e-09 -194000 13.6024 1.23283e-10 -194100 11.3043 5.82126e-09 -194200 13.0695 3.01378e-10 -194300 12.2136 1.26649e-09 -194400 11.6654 3.17619e-09 -194500 10.8616 1.2233e-08 -194600 14.9463 1.29379e-11 -194700 10.5454 2.07888e-08 -194800 14.6832 2.01149e-11 -194900 12.6912 5.68394e-10 -195000 8.51456 6.27014e-07 -195100 13.8481 8.16321e-11 -195200 14.5276 2.61149e-11 -195300 14.892 1.41719e-11 -195400 13.5105 1.43829e-10 -195500 14.0491 5.82743e-11 -195600 12.9111 3.93067e-10 -195700 14.2378 4.24623e-11 -195800 14.3219 3.68747e-11 -195900 13.6512 1.13593e-10 -196000 14.1085 5.27458e-11 -196100 13.5973 1.24331e-10 -196200 12.0574 1.64589e-09 -196300 12.9724 3.54671e-10 -196400 12.4356 8.72694e-10 -196500 14.6317 2.19297e-11 -196600 13.7985 8.87208e-11 -196700 10.9384 1.07534e-08 -196800 11.9889 1.84623e-09 -196900 14.2436 4.20502e-11 -197000 14.0595 5.72599e-11 -197100 13.1725 2.53559e-10 -197200 13.6389 1.15954e-10 -197300 11.2146 6.76661e-09 -197400 18.5117 3.26977e-14 -197500 13.612 1.21301e-10 -197600 11.538 3.93298e-09 -197700 12.897 4.02471e-10 -197800 15.1042 9.92751e-12 -197900 13.463 1.5576e-10 -198000 16.1712 1.65771e-12 -198100 13.4891 1.49069e-10 -198200 13.1124 2.80435e-10 -198300 14.644 2.14807e-11 -198400 11.1843 7.11908e-09 -198500 10.2987 3.14437e-08 -198600 11.4366 4.6627e-09 -198700 12.7184 5.43107e-10 -198800 12.4395 8.67015e-10 -198900 8.75766 4.17045e-07 -199000 12.1589 1.38825e-09 -199100 11.9247 2.05607e-09 -199200 12.2551 1.18127e-09 -199300 11.6792 3.10361e-09 -199400 12.9714 3.5525e-10 -199500 10.6365 1.7843e-08 -199600 15.1756 8.80753e-12 -199700 14.7152 1.90634e-11 -199800 13.0402 3.1656e-10 -199900 11.737 2.81708e-09 -200000 13.9864 6.47378e-11 -200100 13.2397 2.2653e-10 -200200 11.7606 2.70753e-09 -200300 13.9319 7.09276e-11 -200400 9.29672 1.68845e-07 -200500 13.165 2.56756e-10 -200600 12.2463 1.19888e-09 -200700 12.8166 4.60561e-10 -200800 12.9363 3.76779e-10 -200900 11.2418 6.46388e-09 -201000 14.5365 2.57283e-11 -201100 10.7052 1.59004e-08 -201200 12.3502 1.00706e-09 -201300 12.5936 6.6951e-10 -201400 11.7198 2.89958e-09 -201500 14.9254 1.33995e-11 -201600 12.7703 4.9781e-10 -201700 11.7635 2.69463e-09 -201800 13.4163 1.68426e-10 -201900 14.4199 3.12826e-11 -202000 14.6264 2.21273e-11 -202100 16.0668 1.97526e-12 -202200 13.4936 1.47953e-10 -202300 18.5722 2.95432e-14 -202400 14.6348 2.18157e-11 -202500 13.1199 2.76946e-10 -202600 14.8198 1.59974e-11 -202700 11.1847 7.11372e-09 -202800 13.7238 1.00557e-10 -202900 14.9826 1.2173e-11 -203000 13.1007 2.86001e-10 -203100 13.1235 2.75281e-10 -203200 12.1146 1.49528e-09 -203300 12.964 3.59693e-10 -203400 16.0166 2.14872e-12 -203500 13.1527 2.62086e-10 -203600 12.2177 1.25775e-09 -203700 12.0091 1.7847e-09 -203800 12.1215 1.47807e-09 -203900 14.4382 3.03377e-11 -204000 12.9758 3.52625e-10 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7.76026e-10 -218500 10.9681 1.02315e-08 -218600 12.9565 3.64277e-10 -218700 14.1996 4.52691e-11 -218800 14.7459 1.81073e-11 -218900 13.3265 1.95835e-10 -219000 10.5461 2.07649e-08 -219100 13.2555 2.20592e-10 -219200 8.68134 4.74005e-07 -219300 10.6656 1.69946e-08 -219400 12.6129 6.48245e-10 -219500 11.123 7.89051e-09 -219600 13.5957 1.24657e-10 -219700 14.897 1.40528e-11 -219800 14.7752 1.72381e-11 -219900 14.7874 1.68883e-11 -220000 14.166 4.78973e-11 -220100 15.5326 4.83917e-12 -220200 11.1824 7.14147e-09 -220300 15.1877 8.63034e-12 -220400 10.7946 1.3686e-08 -220500 11.6157 3.45286e-09 -220600 12.8969 4.02527e-10 -220700 10.5003 2.24244e-08 -220800 12.1575 1.3914e-09 -220900 15.5684 4.55678e-12 -221000 12.8164 4.60742e-10 -221100 15.4188 5.85711e-12 -221200 11.9102 2.10667e-09 -221300 12.7339 5.29095e-10 -221400 14.1085 5.2744e-11 -221500 13.1077 2.82646e-10 -221600 13.1622 2.5794e-10 -221700 10.8372 1.27422e-08 -221800 13.2823 2.10904e-10 -221900 11.7199 2.89876e-09 -222000 12.3515 1.00492e-09 -222100 13.7976 8.88458e-11 -222200 12.2316 1.22878e-09 -222300 12.225 1.24251e-09 -222400 14.5434 2.54292e-11 -222500 12.6797 5.79507e-10 -222600 12.6073 6.54282e-10 -222700 14.6108 2.27114e-11 -222800 11.5341 3.95889e-09 -222900 13.8749 7.80451e-11 -223000 10.669 1.68959e-08 -223100 13.5046 1.45249e-10 -223200 10.6467 1.75399e-08 -223300 15.0597 1.0697e-11 -223400 11.5728 3.71029e-09 -223500 9.93076 5.82911e-08 -223600 17.4713 1.87252e-13 -223700 10.8115 1.33043e-08 -223800 11.475 4.37199e-09 -223900 15.8968 2.62686e-12 -224000 11.9931 1.83314e-09 -224100 13.8186 8.57725e-11 -224200 14.4566 2.94183e-11 -224300 7.85359 1.90015e-06 -224400 12.716 5.45214e-10 -224500 12.6252 6.34999e-10 -224600 13.1676 2.55626e-10 -224700 12.7612 5.05482e-10 -224800 12.412 9.07885e-10 -224900 15.2046 8.38812e-12 -225000 14.2181 4.38883e-11 -225100 17.0623 3.7187e-13 -225200 13.9394 7.00488e-11 -225300 11.5142 4.09327e-09 -225400 14.7813 1.70624e-11 -225500 13.3618 1.84566e-10 -225600 13.3481 1.88857e-10 -225700 10.0338 4.90371e-08 -225800 12.1581 1.39008e-09 -225900 16.0823 1.92447e-12 -226000 11.5251 4.01947e-09 -226100 12.2183 1.25641e-09 -226200 13.1023 2.85243e-10 -226300 11.4685 4.41988e-09 -226400 17.0334 3.90361e-13 -226500 10.9722 1.01613e-08 -226600 13.4561 1.57553e-10 -226700 12.4942 7.90946e-10 -226800 15.4746 5.33317e-12 -226900 13.9 7.48342e-11 -227000 14.457 2.93956e-11 -227100 15.487 5.22329e-12 -227200 14.085 5.48666e-11 -227300 15.4877 5.21776e-12 -227400 16.9004 4.87873e-13 -227500 13.5854 1.2684e-10 -227600 15.6656 3.87146e-12 -227700 12.7792 4.90371e-10 -227800 13.0109 3.32508e-10 -227900 12.0813 1.58111e-09 -228000 9.11333 2.29659e-07 -228100 12.5435 7.28174e-10 -228200 14.8308 1.57032e-11 -228300 13.9464 6.92231e-11 -228400 13.9772 6.57395e-11 -228500 13.094 2.89243e-10 -228600 10.174 3.87612e-08 -228700 15.7262 3.49708e-12 -228800 15.7868 3.15924e-12 -228900 14.6987 1.96e-11 -229000 12.2939 1.1068e-09 -229100 11.0021 9.66356e-09 -229200 13.3794 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12.6198 6.40729e-10 -232900 14.582 2.38375e-11 -233000 12.0998 1.53276e-09 -233100 13.1929 2.45006e-10 -233200 11.2805 6.05773e-09 -233300 14.1631 4.81292e-11 -233400 12.8938 4.04672e-10 -233500 12.984 3.4785e-10 -233600 13.336 1.92728e-10 -233700 9.94825 5.66058e-08 -233800 13.6286 1.17975e-10 -233900 19.3247 8.36077e-15 -234000 14.821 1.59651e-11 -234100 13.1764 2.5189e-10 -234200 10.4151 2.58671e-08 -234300 13.2641 2.17417e-10 -234400 12.2799 1.13324e-09 -234500 12.151 1.40676e-09 -234600 11.7703 2.66415e-09 -234700 11.0661 8.68003e-09 -234800 13.1805 2.50155e-10 -234900 14.2233 4.3503e-11 -235000 18.5193 3.22842e-14 -235100 10.4345 2.50397e-08 -235200 12.2871 1.1196e-09 -235300 11.4834 4.31034e-09 -235400 12.0216 1.74757e-09 -235500 10.9856 9.93482e-09 -235600 13.3927 1.75249e-10 -235700 14.7177 1.89827e-11 -235800 11.6078 3.49893e-09 -235900 14.1259 5.12262e-11 -236000 12.905 3.97124e-10 -236100 13.2031 2.40854e-10 -236200 15.2617 7.62233e-12 -236300 14.8974 1.40431e-11 -236400 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0.0615925 +487500 0.00924054 0.984619 +487600 0.889346 0.22497 +487700 1.59627 0.0687294 +487800 2.34848 0.0194612 +487900 0.857569 0.237288 +488000 2.00547 0.0345976 +488100 1.90751 0.0407764 +488200 2.03504 0.0329237 +488300 2.14404 0.0274222 +488400 0.173011 0.748108 +488500 1.22068 0.129049 +488600 1.45062 0.0877499 +488700 1.44457 0.0886453 +488800 2.48619 0.0154473 +488900 0.877908 0.229329 +489000 1.92976 0.0392829 +489100 1.90229 0.0411354 +489200 2.05755 0.0317038 +489300 1.4581 0.086656 +489400 1.29066 0.114756 +489500 1.98001 0.0361074 +489600 4.69561 0.000379598 +489700 1.95447 0.0376877 +489800 1.93577 0.0388883 +489900 26.1923 8.30543e-20 +490000 1.72204 0.055657 +490100 0.598731 0.366297 +490200 1.90487 0.0409573 +490300 2.19303 0.0252589 +490400 2.33187 0.0200109 +490500 1.15428 0.144252 +490600 0.343932 0.561631 +490700 0.856723 0.237624 +490800 1.26215 0.120377 +490900 2.62224 0.0122954 +491000 0.782199 0.269266 +491100 1.02277 0.179856 +491200 2.87451 0.00805319 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1.37058 0.100359 +499200 1.47316 0.0844934 +499300 1.47249 0.0845895 +499400 6.89934 9.41768e-06 +499500 1.1162 0.153767 +499600 1.50189 0.0805185 +499700 2.64203 0.0118938 +499800 0.326297 0.578492 +499900 1.70862 0.056924 +500000 1.42319 0.0918823 diff --git a/examples/USER/fep/CH4-CF4/bar10/bar10.lmp b/examples/USER/fep/CH4-CF4/bar10/bar10.lmp deleted file mode 100644 index 94a6437c75..0000000000 --- a/examples/USER/fep/CH4-CF4/bar10/bar10.lmp +++ /dev/null @@ -1,5003 +0,0 @@ -# Time-averaged data for fix fFEP -# TimeStep c_cFEP[1] c_cFEP[2] -0 6.27752 2.67254e-05 -100 4.47982 0.00054516 -200 1.38302 0.0982863 -300 5.59108 8.45261e-05 -400 3.77866 0.00176727 -500 6.24125 2.84021e-05 -600 5.49801 9.88072e-05 -700 3.04862 0.00601353 -800 3.04381 0.00606226 -900 2.91105 0.00757441 -1000 3.47229 0.00295455 -1100 4.8923 0.000272922 -1200 3.92552 0.0013814 -1300 5.47245 0.000103136 -1400 4.24794 0.000804348 -1500 3.65003 0.00219287 -1600 6.72986 1.25143e-05 -1700 9.98118 5.3564e-08 -1800 3.9515 0.0013225 -1900 1.50738 0.0797805 -2000 3.17143 0.00489404 -2100 4.89418 0.000272064 -2200 6.00481 4.22274e-05 -2300 5.06866 0.000203031 -2400 2.21989 0.0241459 -2500 4.71891 0.000365047 -2600 2.96048 0.00697164 -2700 0.811847 0.256202 -2800 4.26966 0.000775568 -2900 3.44032 0.00311734 -3000 4.73684 0.000354234 -3100 6.9053 9.32387e-06 -3200 4.09884 0.0010329 -3300 4.93989 0.000251981 -3400 4.50125 0.000525909 -3500 3.74141 0.00188123 -3600 -1.14269 6.79883 -3700 2.52867 0.0143848 -3800 8.27619 9.35244e-07 -3900 6.31206 2.5221e-05 -4000 3.99797 0.00122333 -4100 5.21254 0.000159495 -4200 5.55484 8.98228e-05 -4300 3.42138 0.00321792 -4400 5.44826 0.000107407 -4500 4.41402 0.000608778 -4600 7.03781 7.46566e-06 -4700 4.37824 0.000646429 -4800 3.55258 0.00258228 -4900 4.35867 0.000668004 -5000 1.64398 0.0634438 -5100 3.44096 0.00311399 -5200 8.07944 1.30093e-06 -5300 4.29151 0.000747657 -5400 3.2168 0.00453539 -5500 1.90226 0.0411375 -5600 4.60714 0.00044032 -5700 3.35766 0.00358094 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0.854594 0.238475 -171400 2.96454 0.00692434 -171500 1.3102 0.111056 -171600 3.55061 0.00259083 -171700 2.90262 0.00768224 -171800 4.08042 0.00106531 -171900 1.57712 0.0709729 -172000 1.99624 0.0351377 -172100 3.5995 0.00238683 -172200 2.25311 0.0228374 -172300 2.49053 0.0153351 -172400 8.02114 1.43459e-06 -172500 3.65598 0.0021711 -172600 7.91611 1.71096e-06 -172700 5.62699 7.95841e-05 -172800 7.95729 1.59676e-06 -172900 8.40178 7.57602e-07 -173000 3.43762 0.00313145 -173100 5.96347 4.52592e-05 -173200 4.62482 0.000427457 -173300 3.28139 0.00406966 -173400 2.21654 0.0242819 -173500 8.39732 7.63289e-07 -173600 0.785153 0.267934 -173700 3.24267 0.00434276 -173800 3.62894 0.00227184 -173900 7.30706 4.7525e-06 -174000 6.99511 8.02001e-06 -174100 3.58151 0.00245994 -174200 7.38588 4.16396e-06 -174300 9.54473 1.11382e-07 -174400 5.00281 0.000226741 -174500 4.5082 0.000519816 -174600 3.77028 0.00179231 -174700 3.61217 0.00233663 -174800 5.678 7.30577e-05 -174900 3.80155 0.00170072 -175000 5.34021 0.000128749 -175100 3.35572 0.0035926 -175200 6.3621 2.31906e-05 -175300 7.12065 6.49715e-06 -175400 8.5568 5.84127e-07 -175500 4.19687 0.000876283 -175600 7.10536 6.66591e-06 -175700 6.11185 3.52873e-05 -175800 4.55957 0.000476897 -175900 5.92842 4.79996e-05 -176000 2.55273 0.0138159 -176100 3.43403 0.00315038 -176200 2.02063 0.033729 -176300 3.23446 0.004403 -176400 6.80277 1.10737e-05 -176500 5.10539 0.000190901 -176600 3.49394 0.00284916 -176700 1.15854 0.143227 -176800 5.8656 5.33336e-05 -176900 2.04433 0.0324142 -177000 2.31399 0.0206201 -177100 6.45992 1.96811e-05 -177200 0.00301281 0.994959 -177300 2.49869 0.0151268 -177400 5.20171 0.000162418 -177500 3.4103 0.00327831 -177600 0.90038 0.220845 -177700 0.21482 0.69744 -177800 7.16007 6.08142e-06 -177900 5.76684 6.29434e-05 -178000 1.70623 0.0571527 -178100 3.7257 0.00193148 -178200 4.11875 0.00099898 -178300 2.48166 0.0155651 -178400 4.8182 0.00030904 -178500 5.58142 8.59058e-05 -178600 2.54694 0.0139507 -178700 4.50505 0.000522565 -178800 4.83529 0.00030031 -178900 6.35223 2.35778e-05 -179000 5.40008 0.000116447 -179100 1.30001 0.11297 -179200 3.4625 0.00300349 -179300 7.81502 2.02714e-06 -179400 6.40638 2.15306e-05 -179500 5.15884 0.00017453 -179600 2.65224 0.0116919 -179700 5.35296 0.000126024 -179800 3.71468 0.00196749 -179900 5.18437 0.000167214 -180000 3.84891 0.00157083 -180100 3.0611 0.00588898 -180200 6.4722 1.92798e-05 -180300 4.41953 0.000603177 -180400 8.75703 4.1749e-07 -180500 4.51641 0.000512706 -180600 4.77006 0.000335034 -180700 2.79181 0.00925149 -180800 4.7143 0.00036788 -180900 7.61782 2.82187e-06 -181000 2.29194 0.0213971 -181100 4.99354 0.000230297 -181200 0.474924 0.450843 -181300 7.78361 2.1368e-06 -181400 3.22399 0.00448102 -181500 3.57773 0.00247562 -181600 3.02183 0.00628987 -181700 5.34284 0.000128182 -181800 4.05094 0.00111932 -181900 4.63532 0.000419997 -182000 3.88929 0.00146796 -182100 4.4657 0.000558226 -182200 4.65611 0.0004056 -182300 3.44433 0.0030964 -182400 1.31825 0.109566 -182500 3.67681 0.00209653 -182600 2.60735 0.0126062 -182700 6.13092 3.41762e-05 -182800 2.33901 0.0197727 -182900 4.62572 0.00042681 -183000 5.62923 7.92856e-05 -183100 2.69406 0.0108999 -183200 3.73197 0.00191127 -183300 2.63596 0.0120156 -183400 5.60591 8.24494e-05 -183500 4.51991 0.000509705 -183600 4.12159 0.000994225 -183700 2.39647 0.0179559 -183800 0.627977 0.348762 -183900 4.16554 0.000923579 -184000 5.41199 0.000114143 -184100 5.91046 4.9468e-05 -184200 3.22761 0.00445387 -184300 2.94942 0.00710222 -184400 4.9421 0.000251049 -184500 6.02055 4.11269e-05 -184600 1.46081 0.0862635 -184700 5.46578 0.000104296 -184800 4.31265 0.000721608 -184900 5.80595 5.89466e-05 -185000 5.03883 0.000213448 -185100 3.92032 0.00139352 -185200 3.73707 0.00189497 -185300 1.15201 0.144803 -185400 -0.224642 1.45763 -185500 2.87163 0.00809218 -185600 5.40681 0.00011514 -185700 5.69461 7.10509e-05 -185800 2.75687 0.00980988 -185900 3.58504 0.00244545 -186000 2.52069 0.0145785 -186100 5.09623 0.000193856 -186200 3.01957 0.00631383 -186300 3.09511 0.00556237 -186400 4.77456 0.000332516 -186500 6.78667 1.13767e-05 -186600 4.77067 0.000334692 -186700 5.59126 8.44993e-05 -186800 3.04025 0.0060985 -186900 4.93287 0.000254965 -187000 4.19284 0.000882227 -187100 4.38328 0.000640985 -187200 2.12645 0.0282434 -187300 2.10177 0.0294368 -187400 6.87796 9.76157e-06 -187500 6.07799 3.7349e-05 -187600 2.68286 0.0111065 -187700 3.93998 0.00134831 -187800 8.52785 6.1319e-07 -187900 4.71008 0.000370497 -188000 7.32791 4.58916e-06 -188100 4.52242 0.000507559 -188200 6.38031 2.24928e-05 -188300 6.08796 3.67296e-05 -188400 3.96738 0.00128773 -188500 8.6676 4.85053e-07 -188600 3.67575 0.00210028 -188700 6.42466 2.08804e-05 -188800 2.55651 0.0137284 -188900 2.49905 0.0151175 -189000 6.56544 1.64884e-05 -189100 4.19737 0.000875558 -189200 5.9736 4.44968e-05 -189300 8.466 6.80225e-07 -189400 0.639807 0.341909 -189500 2.72171 0.0104059 -189600 2.45617 0.0162449 -189700 1.65209 0.062586 -189800 6.3945 2.19641e-05 -189900 4.28347 0.00075781 -190000 4.31103 0.00072357 -190100 4.26926 0.000776088 -190200 4.61953 0.000431267 -190300 6.3656 2.30547e-05 -190400 5.6302 7.91569e-05 -190500 4.32425 0.000707703 -190600 5.69568 7.09233e-05 -190700 3.96489 0.00129312 -190800 3.68191 0.00207868 -190900 3.97646 0.00126827 -191000 3.14094 0.0051508 -191100 3.5354 0.00265779 -191200 5.68548 7.21472e-05 -191300 3.35494 0.00359735 -191400 4.09873 0.00103309 -191500 6.51632 1.79047e-05 -191600 3.75383 0.00184244 -191700 5.34326 0.000128092 -191800 6.71075 1.29219e-05 -191900 2.18641 0.0255408 -192000 4.57684 0.000463282 -192100 3.20065 0.00465993 -192200 7.62246 2.80002e-06 -192300 3.02514 0.00625509 -192400 4.87876 0.000279193 -192500 4.17776 0.000904837 -192600 5.73208 6.67224e-05 -192700 4.58539 0.000456682 -192800 7.85911 1.88263e-06 -192900 4.02201 0.00117497 -193000 3.92796 0.00137577 -193100 0.723411 0.297171 -193200 3.231 0.00442864 -193300 2.93732 0.00724789 -193400 0.935453 0.208227 -193500 2.99633 0.00656478 -193600 4.1497 0.000948436 -193700 0.673327 0.323215 -193800 1.9226 0.0397574 -193900 3.15788 0.00500654 -194000 3.40182 0.0033253 -194100 4.41484 0.000607937 -194200 1.32001 0.109243 -194300 1.87802 0.0428443 -194400 5.09379 0.000194649 -194500 2.37534 0.0186038 -194600 6.36594 2.30417e-05 -194700 5.44642 0.000107738 -194800 3.51248 0.00276195 -194900 3.7897 0.00173485 -195000 2.81778 0.00885709 -195100 5.1617 0.000173694 -195200 4.25389 0.000796357 -195300 1.80713 0.0482539 -195400 4.97451 0.000237766 -195500 7.33708 4.51912e-06 -195600 5.55501 8.97976e-05 -195700 4.42032 0.000602375 -195800 4.20492 0.000864541 -195900 4.50597 0.000521767 -196000 0.325009 0.579744 -196100 2.21344 0.0244088 -196200 6.16578 3.22348e-05 -196300 2.00342 0.0347169 -196400 2.03647 0.0328446 -196500 3.82074 0.00164685 -196600 3.19964 0.00466781 -196700 3.96741 0.00128766 -196800 5.79244 6.02976e-05 -196900 2.48835 0.0153912 -197000 4.26949 0.000775797 -197100 8.2839 9.23236e-07 -197200 4.50866 0.000519411 -197300 3.16583 0.00494021 -197400 4.06081 0.00110094 -197500 5.15915 0.000174437 -197600 4.34874 0.000679218 -197700 3.81893 0.00165185 -197800 8.3464 8.31343e-07 -197900 2.50057 0.0150791 -198000 6.11297 3.52207e-05 -198100 5.10383 0.000191399 -198200 5.23066 0.00015472 -198300 6.05814 3.8614e-05 -198400 6.84873 1.0252e-05 -198500 2.75727 0.0098034 -198600 3.34131 0.00368051 -198700 4.80791 0.000314425 -198800 4.15586 0.000938694 -198900 4.09335 0.00104246 -199000 3.94027 0.00134765 -199100 4.41317 0.000609645 -199200 3.31023 0.00387751 -199300 3.26496 0.00418341 -199400 5.44898 0.000107276 -199500 3.98387 0.0012526 -199600 5.30165 0.000137351 -199700 5.62803 7.94452e-05 -199800 3.62402 0.00229064 -199900 1.80803 0.0481811 -200000 4.79902 0.000319146 -200100 2.05893 0.0316302 -200200 6.07863 3.73094e-05 -200300 3.41153 0.00327153 -200400 4.23389 0.000823534 -200500 5.89666 5.06267e-05 -200600 3.37054 0.00350442 -200700 6.56683 1.64501e-05 -200800 6.75948 1.19077e-05 -200900 5.98695 4.35115e-05 -201000 5.19695 0.000163721 -201100 6.31118 2.52583e-05 -201200 2.46123 0.0161076 -201300 5.13453 0.000181793 -201400 4.82113 0.000307527 -201500 7.34215 4.48086e-06 -201600 4.84595 0.000294987 -201700 2.20718 0.0246664 -201800 -0.217363 1.43994 -201900 4.28672 0.000753685 -202000 2.77636 0.00949434 -202100 2.91382 0.00753931 -202200 5.12937 0.000183374 -202300 1.38496 0.0979668 -202400 3.35007 0.00362685 -202500 0.769422 0.275099 -202600 5.36033 0.000124475 -202700 5.9281 4.80255e-05 -202800 2.24731 0.0230607 -202900 2.16968 0.0262676 -203000 2.57329 0.0133474 -203100 3.94607 0.0013346 -203200 3.8396 0.00159555 -203300 3.70983 0.00198357 -203400 6.15866 3.26224e-05 -203500 4.87756 0.000279752 -203600 4.24037 0.000814624 -203700 5.73426 6.64788e-05 -203800 3.54093 0.00263322 -203900 2.96832 0.00688065 -204000 2.4403 0.0166834 -204100 2.029 0.0332587 -204200 5.00438 0.000226144 -204300 0.495958 0.435213 -204400 3.4063 0.00330041 -204500 2.99596 0.00656891 -204600 4.09824 0.00103395 -204700 5.15428 0.00017587 -204800 5.80961 5.85861e-05 -204900 3.88938 0.00146774 -205000 3.70384 0.00200361 -205100 2.26698 0.022312 -205200 7.01839 7.71284e-06 -205300 3.9029 0.00143483 -205400 4.00457 0.00120987 -205500 4.60781 0.000439827 -205600 6.37822 2.25719e-05 -205700 5.41864 0.000112878 -205800 2.7889 0.00929681 -205900 6.39594 2.19107e-05 -206000 4.75833 0.000341692 -206100 7.24298 5.29185e-06 -206200 6.92432 9.03115e-06 -206300 0.561235 0.390076 -206400 4.99231 0.000230771 -206500 5.0338 0.000215256 -206600 3.44374 0.00309947 -206700 5.74339 6.54684e-05 -206800 7.31562 4.68477e-06 -206900 1.70237 0.0575245 -207000 2.4183 0.0173104 -207100 3.74691 0.00186396 -207200 0.928649 0.210617 -207300 3.2407 0.00435713 -207400 5.34492 0.000127736 -207500 8.18747 1.08532e-06 -207600 10.0628 4.67093e-08 -207700 5.37406 0.000121642 -207800 5.84352 5.53468e-05 -207900 16.3357 1.25798e-12 -208000 2.12555 0.0282861 -208100 3.93918 0.00135011 -208200 8.69152 4.65978e-07 -208300 3.32439 0.00378648 -208400 6.57769 1.61531e-05 -208500 4.41211 0.000610728 -208600 5.50691 9.73428e-05 -208700 3.83655 0.00160373 -208800 8.0261 1.4227e-06 -208900 2.28252 0.021738 -209000 5.39509 0.000117425 -209100 3.5031 0.00280574 -209200 2.7299 0.0102639 -209300 2.72427 0.0103613 -209400 5.75199 6.45307e-05 -209500 4.90757 0.000266021 -209600 0.876766 0.229768 -209700 7.91755 1.70684e-06 -209800 5.00757 0.000224938 -209900 6.66373 1.39823e-05 -210000 1.91134 0.0405156 -210100 5.11135 0.000189001 -210200 6.14598 3.33235e-05 -210300 5.59924 8.33765e-05 -210400 7.08547 6.89203e-06 -210500 -0.55474 2.53583 -210600 2.53446 0.0142457 -210700 5.76119 6.35429e-05 -210800 4.76233 0.000339407 -210900 2.58675 0.0130496 -211000 7.37369 4.24995e-06 -211100 2.92009 0.00746036 -211200 4.99541 0.000229573 -211300 3.62722 0.00227839 -211400 4.55068 0.000484066 -211500 9.34248 1.5637e-07 -211600 7.7696 2.18762e-06 -211700 2.87831 0.00800197 -211800 5.38279 0.000119873 -211900 3.09995 0.00551741 -212000 5.0893 0.000196121 -212100 9.4478 1.31048e-07 -212200 1.49979 0.0808034 -212300 9.37129 1.48993e-07 -212400 2.68812 0.0110089 -212500 3.11052 0.00542043 -212600 4.71565 0.000367048 -212700 5.68939 7.1675e-05 -212800 5.4271 0.000111287 -212900 4.29752 0.000740157 -213000 2.07648 0.0307125 -213100 7.24517 5.27242e-06 -213200 4.12063 0.00099583 -213300 3.59203 0.00241694 -213400 4.92211 0.000259608 -213500 5.50946 9.6928e-05 -213600 3.18454 0.00478753 -213700 6.60507 1.5428e-05 -213800 0.537583 0.405863 -213900 4.12004 0.000996812 -214000 2.15317 0.0270054 -214100 4.37286 0.000652286 -214200 3.40469 0.00330934 -214300 1.96796 0.0368443 -214400 4.54697 0.000487088 -214500 5.03474 0.000214917 -214600 7.31272 4.70764e-06 -214700 2.69246 0.0109291 -214800 4.70014 0.000376726 -214900 4.11226 0.00100992 -215000 3.64775 0.00220127 -215100 2.72169 0.0104061 -215200 5.77067 6.254e-05 -215300 5.60429 8.26726e-05 -215400 0.0334466 0.945442 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0.000121934 -484500 5.67332 7.36339e-05 -484600 3.58469 0.00244688 -484700 6.93681 8.84389e-06 -484800 4.98921 0.000231975 -484900 5.44078 0.000108763 -485000 6.30426 2.55534e-05 -485100 5.29886 0.000137995 -485200 6.95117 8.63347e-06 -485300 4.80466 0.000316144 -485400 6.8116 1.09108e-05 -485500 7.54424 3.19259e-06 -485600 6.43789 2.04219e-05 -485700 3.05369 0.00596265 -485800 7.76282 2.21264e-06 -485900 3.21175 0.00457391 -486000 3.45795 0.00302649 -486100 4.86738 0.00028457 -486200 1.50137 0.0805897 -486300 4.01194 0.00119499 -486400 1.06591 0.167303 -486500 5.85367 5.4412e-05 -486600 3.57279 0.00249622 -486700 3.49357 0.00285097 -486800 4.13462 0.000972731 -486900 2.56035 0.0136404 -487000 4.10295 0.00102581 -487100 6.96297 8.46426e-06 -487200 3.16672 0.00493281 -487300 2.94709 0.00713006 -487400 5.39089 0.000118257 -487500 5.32275 0.000132575 -487600 4.84312 0.000296391 -487700 4.37342 0.000651677 -487800 5.89389 5.08625e-05 -487900 2.08773 0.0301386 -488000 6.18586 3.11672e-05 -488100 3.52225 0.00271703 -488200 2.38609 0.0182713 -488300 4.05026 0.0011206 -488400 1.86476 0.0438075 -488500 5.25016 0.000149741 -488600 0.850148 0.24026 -488700 4.82104 0.000307571 -488800 4.1208 0.000995557 -488900 3.62897 0.0022717 -489000 5.5246 9.44962e-05 -489100 4.71418 0.000367958 -489200 3.68091 0.00208217 -489300 3.21641 0.00453836 -489400 6.90257 9.36681e-06 -489500 4.977 0.000236774 -489600 7.88819 1.793e-06 -489700 3.0972 0.00554297 -489800 4.12661 0.000985899 -489900 7.0565 7.23521e-06 -490000 -0.212247 1.42764 -490100 2.14702 0.0272853 -490200 4.2632 0.000784014 -490300 4.20924 0.000858298 -490400 6.80912 1.09563e-05 -490500 4.73255 0.000356792 -490600 2.09789 0.0296294 -490700 4.39745 0.000625929 -490800 1.37386 0.0998087 -490900 3.55218 0.00258401 -491000 0.774317 0.272849 -491100 0.29098 0.613798 -491200 4.06298 0.00109694 -491300 6.01943 4.12042e-05 -491400 0.870533 0.232183 -491500 1.86738 0.0436154 -491600 4.83328 0.000301322 -491700 1.28939 0.115 -491800 2.56705 0.013488 -491900 5.09189 0.000195273 -492000 4.3264 0.000705163 -492100 6.65547 1.41775e-05 -492200 6.48022 1.90225e-05 -492300 4.81685 0.000309743 -492400 6.00771 4.20223e-05 -492500 7.14515 6.23547e-06 -492600 3.24667 0.00431375 -492700 2.12798 0.0281708 -492800 1.97628 0.0363336 -492900 -0.045984 1.08019 -493000 3.43342 0.00315361 -493100 2.75832 0.009786 -493200 2.87362 0.00806513 -493300 5.20291 0.000162092 -493400 5.26318 0.000146506 -493500 3.90856 0.00142128 -493600 2.76385 0.00969576 -493700 6.90011 9.40553e-06 -493800 6.38187 2.24341e-05 -493900 3.7033 0.00200542 -494000 2.31855 0.0204634 -494100 6.51059 1.80775e-05 -494200 2.83777 0.00856502 -494300 2.47369 0.0157746 -494400 5.74606 6.51758e-05 -494500 3.76606 0.00180504 -494600 6.24522 2.82134e-05 -494700 2.78871 0.00929977 -494800 3.59889 0.00238926 -494900 2.92681 0.00737681 -495000 6.57773 1.6152e-05 -495100 17.2365 2.77629e-13 -495200 3.65961 0.00215792 -495300 6.40572 2.15544e-05 -495400 5.91188 4.93499e-05 -495500 0.930471 0.209975 -495600 2.40064 0.0178309 -495700 2.53907 0.0141361 -495800 4.10037 0.00103026 -495900 6.1682 3.21044e-05 -496000 5.94484 4.66956e-05 -496100 3.58063 0.00246359 -496200 2.4193 0.0172814 -496300 -0.00975697 1.0165 -496400 3.34638 0.00364936 -496500 3.78834 0.00173882 -496600 6.08382 3.69857e-05 -496700 3.93349 0.00136306 -496800 5.79879 5.9659e-05 -496900 7.05949 7.19908e-06 -497000 2.62268 0.0122863 -497100 5.92215 4.85074e-05 -497200 3.80629 0.00168725 -497300 6.35337 2.35328e-05 -497400 6.67456 1.37307e-05 -497500 5.38553 0.000119324 -497600 4.41223 0.00061061 -497700 3.32246 0.00379874 -497800 3.86152 0.00153797 -497900 4.13166 0.000977574 -498000 4.02439 0.0011703 -498100 2.5866 0.0130529 -498200 4.86221 0.000287053 -498300 3.99285 0.00123388 -498400 3.26204 0.00420394 -498500 5.24063 0.000152154 -498600 5.12128 0.000185879 -498700 6.40102 2.17248e-05 -498800 6.90061 9.39763e-06 -498900 6.69017 1.33758e-05 -499000 8.26271 9.56637e-07 -499100 3.45466 0.00304322 -499200 6.19092 3.09042e-05 -499300 4.76932 0.000335451 -499400 3.73508 0.00190132 -499500 8.03119 1.41061e-06 -499600 3.86533 0.00152816 -499700 4.00729 0.00120434 -499800 3.60285 0.00237347 -499900 5.16646 0.000172312 -500000 3.01322 0.00638138 diff --git a/examples/USER/fep/CH4-CF4/bar10/in.bar10.lmp b/examples/USER/fep/CH4-CF4/bar10/in.bar10.lmp index 8ebe6bfe81..da06ae0918 100644 --- a/examples/USER/fep/CH4-CF4/bar10/in.bar10.lmp +++ b/examples/USER/fep/CH4-CF4/bar10/in.bar10.lmp @@ -16,34 +16,34 @@ pair_style hybrid lj/cut/coul/long 10.0 10.0 lj/cut/coul/long/soft 1 0.5 10.0 10 pair_modify tail yes kspace_style pppm 1.0e-4 -pair_coeff 1 1 none # CF-C CF-C -pair_coeff 1 2 none # CF-C HD- -pair_coeff 1 3 none # CF-C F-D +pair_coeff 1 1 lj/cut/coul/long 0.0660 3.5000 # CF-C CF-C +pair_coeff 1 2 lj/cut/coul/long 0.0445 2.9580 # CF-C HD- +pair_coeff 1 3 lj/cut/coul/long 0.0591 3.2133 # CF-C F-D pair_coeff 1 4 lj/cut/coul/long 0.0000 1.8708 # CF-C Hw pair_coeff 1 5 lj/cut/coul/long 0.1013 3.3286 # CF-C Ow -pair_coeff 2 2 none # HD- HD- -pair_coeff 2 3 none # HD- F-D +pair_coeff 2 2 lj/cut/coul/long 0.0300 2.5000 # HD- HD- +pair_coeff 2 3 lj/cut/coul/long 0.0399 2.7157 # HD- F-D pair_coeff 2 4 lj/cut/coul/long/soft 0.0000 1.5811 0.0 # HD- Hw pair_coeff 2 5 lj/cut/coul/long/soft 0.0683 2.8131 0.0 # HD- Ow -pair_coeff 3 3 none # F-D F-D +pair_coeff 3 3 lj/cut/coul/long 0.0530 2.9500 # F-D F-D pair_coeff 3 4 lj/cut/coul/long/soft 0.0000 1.7176 1.0 # F-D Hw pair_coeff 3 5 lj/cut/coul/long/soft 0.0908 3.0559 1.0 # F-D Ow pair_coeff 4 4 lj/cut/coul/long 0.0000 1.0000 # Hw Hw pair_coeff 4 5 lj/cut/coul/long 0.0000 1.7792 # Hw Ow pair_coeff 5 5 lj/cut/coul/long 0.1554 3.1655 # Ow Ow -variable temp equal 300.0 -variable press equal 1.0 +variable TK equal 300.0 +variable PBAR equal 1.0 neighbor 2.0 bin timestep 1.0 -velocity all create ${temp} 12345 +velocity all create ${TK} 12345 fix SHAKE all shake 0.0001 20 0 b 3 a 4 -fix NPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 500 +fix NPT all npt temp ${TK} ${TK} 100 iso ${PBAR} ${PBAR} 500 thermo_style custom step cpu etotal ke pe evdwl ecoul elong temp press vol density thermo 1000 @@ -51,16 +51,18 @@ thermo 1000 run 200000 reset_timestep 0 +unfix NPT +fix NVT all nvt temp ${TK} ${TK} 100 -variable dlambda equal 1.0 -variable minusdl equal -1.0 -variable dqC equal -0.24*v_dlambda+0.48*(1.0-v_dlambda) -variable dqH equal 0.06*v_dlambda -variable dqF equal -0.12*(1.0-v_dlambda) +variable dlambda equal -1.0 +variable minusdl equal 1.0 +variable dqC equal (0.48+0.24)*v_dlambda +variable dqH equal -0.06*v_dlambda +variable dqF equal -0.12*v_dlambda -compute FEP all fep ${temp} & - pair lj/cut/coul/long/soft lambda 2 4*5 v_dlambda & - pair lj/cut/coul/long/soft lambda 3 4*5 v_minusdl & +compute FEP all fep ${TK} & + pair lj/cut/coul/long/soft lambda 2 4*5 v_minusdl & + pair lj/cut/coul/long/soft lambda 3 4*5 v_dlambda & atom charge 1 v_dqC & atom charge 2 v_dqH & atom charge 3 v_dqF diff --git a/examples/USER/fep/CH4-CF4/bar10/log.lammps b/examples/USER/fep/CH4-CF4/bar10/log.lammps index e2f60b8b70..3a30d4c8bf 100644 --- a/examples/USER/fep/CH4-CF4/bar10/log.lammps +++ b/examples/USER/fep/CH4-CF4/bar10/log.lammps @@ -1,4 +1,4 @@ -LAMMPS (29 Oct 2020) +LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/lammps/src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # created by fftool @@ -33,51 +33,51 @@ Finding 1-2 1-3 1-4 neighbors ... 7 = max # of 1-4 neighbors 8 = max # of special neighbors special bonds CPU = 0.001 seconds - read_data CPU = 0.016 seconds + read_data CPU = 0.014 seconds # read_restart restart.*.lmp # reset_timestep 0 pair_style hybrid lj/cut/coul/long 10.0 10.0 lj/cut/coul/long/soft 1 0.5 10.0 10.0 10.0 pair_modify tail yes -kspace_style pppm 1.0e-5 +kspace_style pppm 1.0e-4 -pair_coeff 1 1 none # CF-C CF-C -pair_coeff 1 2 none # CF-C HD- -pair_coeff 1 3 none # CF-C F-D +pair_coeff 1 1 lj/cut/coul/long 0.0660 3.5000 # CF-C CF-C +pair_coeff 1 2 lj/cut/coul/long 0.0445 2.9580 # CF-C HD- +pair_coeff 1 3 lj/cut/coul/long 0.0591 3.2133 # CF-C F-D pair_coeff 1 4 lj/cut/coul/long 0.0000 1.8708 # CF-C Hw pair_coeff 1 5 lj/cut/coul/long 0.1013 3.3286 # CF-C Ow -pair_coeff 2 2 none # HD- HD- -pair_coeff 2 3 none # HD- F-D +pair_coeff 2 2 lj/cut/coul/long 0.0300 2.5000 # HD- HD- +pair_coeff 2 3 lj/cut/coul/long 0.0399 2.7157 # HD- F-D pair_coeff 2 4 lj/cut/coul/long/soft 0.0000 1.5811 0.0 # HD- Hw pair_coeff 2 5 lj/cut/coul/long/soft 0.0683 2.8131 0.0 # HD- Ow -pair_coeff 3 3 none # F-D F-D +pair_coeff 3 3 lj/cut/coul/long 0.0530 2.9500 # F-D F-D pair_coeff 3 4 lj/cut/coul/long/soft 0.0000 1.7176 1.0 # F-D Hw pair_coeff 3 5 lj/cut/coul/long/soft 0.0908 3.0559 1.0 # F-D Ow pair_coeff 4 4 lj/cut/coul/long 0.0000 1.0000 # Hw Hw pair_coeff 4 5 lj/cut/coul/long 0.0000 1.7792 # Hw Ow pair_coeff 5 5 lj/cut/coul/long 0.1554 3.1655 # Ow Ow -variable temp equal 300.0 -variable press equal 1.0 +variable TK equal 300.0 +variable PBAR equal 1.0 neighbor 2.0 bin -timestep 2.0 +timestep 1.0 -velocity all create ${temp} 12345 +velocity all create ${TK} 12345 velocity all create 300 12345 -fix SHAKE all shake 0.0001 20 10000 b 3 a 4 +fix SHAKE all shake 0.0001 20 0 b 3 a 4 0 = # of size 2 clusters 0 = # of size 3 clusters 0 = # of size 4 clusters 360 = # of frozen angles find clusters CPU = 0.001 seconds -fix NPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 500 -fix NPT all npt temp 300 ${temp} 100 iso ${press} ${press} 500 -fix NPT all npt temp 300 300 100 iso ${press} ${press} 500 -fix NPT all npt temp 300 300 100 iso 1 ${press} 500 +fix NPT all npt temp ${TK} ${TK} 100 iso ${PBAR} ${PBAR} 500 +fix NPT all npt temp 300 ${TK} 100 iso ${PBAR} ${PBAR} 500 +fix NPT all npt temp 300 300 100 iso ${PBAR} ${PBAR} 500 +fix NPT all npt temp 300 300 100 iso 1 ${PBAR} 500 fix NPT all npt temp 300 300 100 iso 1 1 500 thermo_style custom step cpu etotal ke pe evdwl ecoul elong temp press vol density @@ -86,13 +86,13 @@ thermo 1000 run 200000 PPPM initialization ... using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339) - G vector (1/distance) = 0.30693002 - grid = 24 24 24 + G vector (1/distance) = 0.27021277 + grid = 15 15 15 stencil order = 5 - estimated absolute RMS force accuracy = 0.0020328676 - estimated relative force accuracy = 6.1219205e-06 + estimated absolute RMS force accuracy = 0.016919794 + estimated relative force accuracy = 5.0953457e-05 using double precision FFTW3 - 3d grid and FFT values/proc = 5415 1152 + 3d grid and FFT values/proc = 2352 450 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 @@ -115,312 +115,253 @@ Neighbor list info ... pair build: half/bin/newton stencil: half/bin/3d/newton bin: standard -SHAKE stats (type/ave/delta/count) on step 0 - 3 2.00000 1.80042e-05 1080 - 4 328.410 0.00132295 360 -Per MPI rank memory allocation (min/avg/max) = 16.58 | 16.58 | 16.58 Mbytes +Per MPI rank memory allocation (min/avg/max) = 16.37 | 16.38 | 16.39 Mbytes Step CPU TotEng KinEng PotEng E_vdwl E_coul E_long Temp Press Volume Density - 0 0 780.01261 972.9364 -192.9238 -201.60296 22007.591 -21999.1 448.35165 1616.5365 19438.038 0.56189244 - 1000 3.3748651 -3238.2101 662.30998 -3900.5201 737.82545 17679.32 -22318.527 305.20779 -6.1174519 11694.312 0.93396578 - 2000 6.3765166 -3304.0117 702.69843 -4006.7101 759.97505 17558.646 -22326.002 323.81973 263.09143 10954.372 0.99705279 - 3000 9.5515233 -3374.3105 645.61122 -4019.9217 794.90163 17506.156 -22322.4 297.51262 594.37679 11019.107 0.9911953 - 4000 12.958468 -3307.504 654.07095 -3961.575 746.46522 17612.789 -22323.459 301.41106 110.01443 11087.214 0.98510653 - 5000 16.813279 -3434.1524 650.2412 -4084.3936 766.73215 17473.668 -22328.042 299.64622 -1.7739979 10732.507 1.0176641 - 6000 21.010615 -3439.4762 640.45979 -4079.9359 767.52405 17477.339 -22325.67 295.13872 -154.02577 10730.068 1.0178954 - 7000 25.134978 -3388.8767 667.10821 -4055.9849 772.91969 17493.63 -22328.04 307.41893 341.4326 10687.358 1.0219632 - 8000 29.241824 -3334.37 658.31793 -3992.6879 709.12852 17619.664 -22324.781 303.36816 -434.38827 10879.048 1.0039561 - 9000 33.364405 -3304.4335 678.70996 -3983.1434 735.09959 17601.804 -22321.575 312.76529 -336.74336 11005.452 0.99242513 -SHAKE stats (type/ave/delta/count) on step 10000 - 3 1.99998 3.56761e-06 1080 - 4 328.410 0.000352385 360 - 10000 37.461728 -3383.5611 641.53744 -4025.0985 716.5926 17581.337 -22326.478 295.63532 -782.08747 10862.615 1.0054749 - 11000 41.513091 -3424.1746 642.91395 -4067.0886 782.36209 17478.651 -22330.169 296.26965 350.91193 10726.93 1.0181931 - 12000 45.47721 -3425.9696 642.46904 -4068.4387 797.17786 17458.658 -22326.536 296.06463 552.98799 10814.186 1.0099777 - 13000 49.035638 -3348.7011 637.57839 -3986.2794 644.56168 17692.915 -22325.724 293.8109 -1936.3808 11072.183 0.98644381 - 14000 53.060766 -3315.5888 646.19172 -3961.7806 725.82424 17637.109 -22326.812 297.78013 -226.61351 10817.842 1.0096364 - 15000 57.362533 -3336.2662 673.24044 -4009.5066 773.06522 17543.101 -22328.568 310.2448 444.81472 10869.684 1.004821 - 16000 61.146961 -3316.9386 675.80128 -3992.7399 779.98631 17546.844 -22323.883 311.4249 1018.2382 10811.628 1.0102167 - 17000 63.859432 -3353.077 668.7257 -4021.8027 738.465 17566.455 -22329.111 308.16431 -113.47555 10910.326 1.001078 - 18000 67.801168 -3415.5681 651.27071 -4066.8388 789.03425 17468.76 -22327.044 300.12064 430.7433 10685.11 1.0221782 - 19000 71.324 -3378.5007 650.90222 -4029.4029 840.23525 17453.446 -22324.497 299.95083 1692.7012 10720.345 1.0188186 -SHAKE stats (type/ave/delta/count) on step 20000 - 3 2.00002 5.70003e-06 1080 - 4 328.410 0.000653381 360 - 20000 73.938984 -3359.2107 688.23756 -4047.4483 743.45106 17532.631 -22326.125 317.15582 -141.38396 10929.69 0.99930437 - 21000 77.967393 -3408.9183 666.14016 -4075.0585 828.24037 17421.652 -22326.71 306.97283 1230.0805 10763.923 1.0146939 - 22000 81.145923 -3414.9048 635.17582 -4050.0806 770.07947 17505.332 -22327.462 292.70374 -45.793127 10997.983 0.99309911 - 23000 85.42702 -3346.7918 652.79995 -3999.5918 743.22428 17577.075 -22321.208 300.82535 -378.80955 11160.48 0.97863955 - 24000 89.437582 -3426.034 619.67131 -4045.7053 748.18153 17531.04 -22327.12 285.55891 -600.65298 11128.807 0.98142474 - 25000 93.15213 -3372.6532 660.66379 -4033.317 767.13954 17526.142 -22327.746 304.44919 571.54195 10637.49 1.0267542 - 26000 96.270675 -3318.5849 681.64914 -4000.234 708.36696 17613.811 -22324.644 314.11973 -1187.9068 11132.007 0.98114263 - 27000 100.49684 -3400.1088 627.22946 -4027.3383 779.5918 17518.335 -22327.02 289.04188 278.45582 10923.017 0.99991486 - 28000 104.76967 -3310.6052 667.27033 -3977.8755 709.47794 17634.653 -22324.081 307.49364 41.070834 10634.506 1.0270422 - 29000 109.15286 -3314.9985 661.79639 -3976.7949 697.25309 17649.843 -22325.811 304.97112 -456.2515 10713.303 1.0194883 -SHAKE stats (type/ave/delta/count) on step 30000 - 3 2.00009 6.44373e-06 1080 - 4 328.410 0.000530450 360 - 30000 113.52961 -3376.8956 643.78209 -4020.6777 766.44737 17535.455 -22325.354 296.66971 -309.11752 11173.895 0.97746457 - 31000 117.8463 -3324.2198 664.76268 -3988.9825 767.89705 17562.477 -22321.816 306.33805 359.4652 11005.535 0.99241764 - 32000 122.0696 -3336.573 651.73273 -3988.3058 769.4278 17564.976 -22325.328 300.33355 763.51689 10907.178 1.0013669 - 33000 126.31106 -3437.4836 623.27014 -4060.7538 798.93422 17464.296 -22325.613 287.21733 496.60721 11032.621 0.98998118 - 34000 130.53901 -3350.8158 654.34061 -4005.1564 739.8574 17579.667 -22327.983 301.53532 -125.01845 10834.847 1.0080518 - 35000 134.7759 -3406.9659 614.40412 -4021.37 765.22145 17534.982 -22325.005 283.13166 -30.941657 10893.685 1.0026072 - 36000 139.03564 -3286.4339 663.47121 -3949.9051 777.51832 17595.992 -22325.139 305.74291 931.75589 11008.393 0.99215993 - 37000 143.28801 -3346.088 679.32354 -4025.4115 757.07491 17538.464 -22324.82 313.04803 42.674295 10905.669 1.0015054 - 38000 147.46999 -3314.6663 655.68982 -3970.3561 731.9532 17620.281 -22325.62 302.15707 -373.73242 10983.297 0.99442695 - 39000 151.68189 -3318.3888 645.17019 -3963.5589 766.52306 17590.04 -22323.757 297.30938 563.2502 10977.283 0.99497181 -SHAKE stats (type/ave/delta/count) on step 40000 - 3 1.99996 3.62102e-06 1080 - 4 328.410 0.000363210 360 - 40000 155.50767 -3375.9751 656.81075 -4032.7858 711.05526 17578.335 -22325.646 302.67362 -1109.7927 11082.39 0.9855353 - 41000 159.58494 -3380.1707 634.4329 -4014.6036 689.05915 17624.008 -22330.44 292.36139 -1419.0977 10981.512 0.9945886 - 42000 163.845 -3344.9777 672.24266 -4017.2204 781.88986 17524.129 -22327.583 309.785 653.18728 10697.875 1.0209586 - 43000 168.0498 -3386.2119 629.5807 -4015.7926 713.96606 17591.362 -22325.613 290.12538 -1225.9946 11139.129 0.98051531 - 44000 172.25325 -3403.0467 646.26288 -4049.3095 762.19282 17508.654 -22324.276 297.81292 -630.92901 11077.902 0.98593463 - 45000 176.44895 -3352.172 639.20257 -3991.3745 771.24515 17557.676 -22323.626 294.55936 82.000581 11115.918 0.98256272 - 46000 180.58733 -3410.0451 650.49139 -4060.5365 767.08986 17497.061 -22328.006 299.76151 61.38878 10899.195 1.0021003 - 47000 184.80002 -3412.5807 641.25659 -4053.8373 729.75303 17538.526 -22326.061 295.5059 -683.41025 10779.165 1.0132591 - 48000 189.04841 -3349.6391 646.98693 -3996.626 768.54065 17555.345 -22323.644 298.14658 146.73604 10989.277 0.99388582 - 49000 193.21165 -3375.7572 640.30065 -4016.0579 763.51182 17543.579 -22327.459 295.06538 203.28754 10862.861 1.0054522 -SHAKE stats (type/ave/delta/count) on step 50000 - 3 1.99973 6.79540e-06 1080 - 4 328.410 0.000513632 360 - 50000 197.38016 -3303.6544 670.27206 -3973.9264 744.94096 17597.229 -22323.516 308.8769 188.89875 11136.529 0.98074421 - 51000 201.49483 -3363.2585 649.53584 -4012.7944 791.9236 17518.445 -22326.531 299.32117 366.47573 11079.629 0.98578093 - 52000 205.65938 -3350.6411 639.33946 -3989.9805 821.98346 17506.457 -22324.663 294.62245 1172.9055 10952.087 0.99726076 - 53000 208.61255 -3359.5954 649.0501 -4008.6455 740.34417 17573.83 -22327.786 299.09733 -139.98759 10999.322 0.9929782 - 54000 211.22055 -3345.2439 656.5326 -4001.7765 774.59155 17546.602 -22327.643 302.54544 884.90275 10817.24 1.0096925 - 55000 215.29784 -3345.5557 647.88436 -3993.4401 804.92832 17519.967 -22321.674 298.56013 1244.0601 10900.081 1.0020189 - 56000 219.38463 -3345.7385 649.78633 -3995.5248 717.96856 17606.198 -22325.881 299.43661 -462.96416 10751.113 1.0159029 - 57000 223.46966 -3373.2494 654.02773 -4027.2771 779.64657 17514.446 -22324.79 301.39114 729.45613 10631.082 1.027373 - 58000 227.2335 -3361.3272 646.85897 -4008.1861 713.98203 17596.808 -22324.476 298.08761 -1111.6524 11107.982 0.98326469 - 59000 229.81165 -3343.8911 661.10712 -4004.9982 736.55332 17578.403 -22323.113 304.65349 -405.71238 10935.961 0.99873136 -SHAKE stats (type/ave/delta/count) on step 60000 - 3 2.00015 4.01750e-06 1080 - 4 328.410 0.000411877 360 - 60000 233.74157 -3365.2249 647.20777 -4012.4327 745.08027 17565.763 -22326.839 298.24835 -169.46838 10839.119 1.0076545 - 61000 237.85884 -3357.0879 639.47249 -3996.5604 761.22767 17564.938 -22327.218 294.68375 597.99272 10735.85 1.0173472 - 62000 241.94557 -3413.8474 670.98457 -4084.832 725.33503 17516.306 -22328.634 309.20524 -787.40023 10849.12 1.0067256 - 63000 246.00246 -3378.1956 677.39911 -4055.5947 772.5968 17492.947 -22323.307 312.16121 -95.92358 11020.071 0.99110858 - 64000 250.07547 -3423.8046 634.96814 -4058.7728 818.11973 17442.741 -22322.437 292.60804 1574.2993 10650.839 1.0254672 - 65000 254.17797 -3352.0484 659.06689 -4011.1152 766.86168 17536.262 -22320.639 303.7133 24.600212 11034.761 0.98978913 - 66000 257.75604 -3371.6576 636.20269 -4007.8603 714.29714 17596.194 -22323.812 293.17695 -607.4112 10892.438 1.002722 - 67000 260.42981 -3368.2086 632.29032 -4000.4989 739.82203 17580.621 -22325.151 291.37404 -43.913796 10854.143 1.0062597 - 68000 264.51545 -3390.776 648.1381 -4038.9141 756.64939 17524.624 -22326.386 298.67706 -40.541462 10784.262 1.0127802 - 69000 268.66351 -3325.1559 660.23751 -3985.3934 717.36445 17615.538 -22322.938 304.25275 -647.90019 10962.86 0.9962808 -SHAKE stats (type/ave/delta/count) on step 70000 - 3 1.99998 4.86195e-06 1080 - 4 328.410 0.000435116 360 - 70000 272.6284 -3347.7257 673.25118 -4020.9768 714.44352 17588.8 -22326.774 310.24975 -133.73312 10487.777 1.041411 - 71000 276.84147 -3329.5281 658.60855 -3988.1366 724.6079 17605.461 -22322.65 303.50209 155.40578 10718.012 1.0190404 - 72000 280.969 -3417.1024 643.32587 -4060.4283 754.36305 17505.383 -22322.973 296.45948 -264.75708 10880.676 1.0038059 - 73000 285.1866 -3285.3607 658.12473 -3943.4854 739.09254 17640.758 -22326.573 303.27913 569.6224 10770.717 1.0140538 - 74000 289.40271 -3351.6864 673.47448 -4025.1609 743.20067 17557.329 -22329.215 310.35266 -332.16929 10934.072 0.99890388 - 75000 293.60014 -3307.2817 688.77432 -3996.056 733.60808 17593.527 -22326.531 317.40317 -40.026207 10875.625 1.0042721 - 76000 297.69007 -3348.8462 654.35229 -4003.1985 721.00401 17602.437 -22328.719 301.54071 -925.12422 11127.662 0.98152574 - 77000 301.8396 -3411.5855 633.00169 -4044.5872 781.90593 17497.609 -22328.408 291.70185 453.85343 10879.986 1.0038696 - 78000 306.02273 -3340.9671 633.71175 -3974.6789 777.55608 17566.748 -22322.717 292.02907 623.85097 10971.102 0.99553234 - 79000 309.52232 -3362.9947 663.88896 -4026.8837 737.91772 17556.474 -22324.889 305.93543 -636.90047 11032.455 0.98999604 -SHAKE stats (type/ave/delta/count) on step 80000 - 3 1.99989 5.22208e-06 1080 - 4 328.410 0.000398815 360 - 80000 313.60261 -3402.5659 636.52588 -4039.0918 755.39665 17524.99 -22325.564 293.32588 -159.53409 10893.997 1.0025785 - 81000 317.50424 -3424.5741 631.67886 -4056.253 757.58918 17510.774 -22327.782 291.09226 -199.24648 10820.511 1.0093873 - 82000 321.76717 -3355.3524 658.2662 -4013.6186 751.50402 17556.428 -22325.91 303.34433 -0.77497049 10784.231 1.0127831 - 83000 326.02615 -3361.5219 664.69479 -4026.2166 742.24674 17554.012 -22325.62 306.30677 -323.75272 10919.716 1.0002172 - 84000 330.1963 -3428.7816 649.58711 -4078.3687 817.50372 17429.896 -22329.017 299.3448 1478.712 10659.455 1.0246384 - 85000 334.35244 -3342.4219 657.50074 -3999.9226 788.51834 17529.625 -22322.385 302.99158 658.43758 10838.843 1.0076801 - 86000 338.46346 -3373.0934 655.42969 -4028.5231 791.53121 17502.754 -22326.347 302.03719 527.25162 10827.817 1.0087062 - 87000 342.66722 -3335.6934 640.61131 -3976.3047 740.07716 17604.563 -22325.114 295.20854 66.754647 10985.649 0.9942141 - 88000 346.65575 -3395.1675 611.84697 -4007.0145 780.56084 17536.343 -22326.828 281.95327 1096.2518 10720.148 1.0188373 - 89000 350.78003 -3356.3678 688.73872 -4045.1065 778.103 17500.798 -22326.762 317.38677 460.05316 10849.575 1.0066834 -SHAKE stats (type/ave/delta/count) on step 90000 - 3 2.00007 5.26898e-06 1080 - 4 328.410 0.000442782 360 - 90000 354.98424 -3360.9697 631.50021 -3992.4699 717.36244 17610.705 -22324.679 291.00994 -819.14471 10972.613 0.99539521 - 91000 359.15648 -3342.9803 655.92991 -3998.9102 716.78989 17603.373 -22322.692 302.26771 -617.48808 10885.025 1.0034048 - 92000 363.37591 -3355.4771 652.16755 -4007.6447 768.69829 17543.942 -22327.314 300.53392 541.45877 10855.044 1.0061762 - 93000 367.59446 -3402.1666 651.17316 -4053.3398 776.87804 17489.342 -22322.391 300.07569 315.57662 10825.575 1.0089151 - 94000 371.79189 -3392.6258 649.1457 -4041.7715 702.68002 17577.07 -22325.497 299.14139 -1376.5925 10992.931 0.99355549 - 95000 376.01452 -3325.3942 661.77352 -3987.1678 761.73214 17573.141 -22326.783 304.96058 313.76841 11110.787 0.98301646 - 96000 380.17379 -3376.7248 637.70431 -4014.4291 792.43196 17508.063 -22322.647 293.86893 797.62651 10929.536 0.99931847 - 97000 384.43302 -3398.0873 650.07195 -4048.1593 766.21749 17505.954 -22323.999 299.56822 -236.60991 10921.752 1.0000307 - 98000 388.65307 -3377.6434 639.2278 -4016.8712 789.96174 17515.993 -22326.533 294.57099 662.69518 10975.831 0.99510339 - 99000 392.79858 -3329.6596 654.01585 -3983.6754 771.00901 17566.478 -22326.493 301.38566 650.67678 10971.188 0.99552457 -SHAKE stats (type/ave/delta/count) on step 100000 - 3 2.00001 8.87909e-06 1080 - 4 328.410 0.000781204 360 - 100000 396.87018 -3362.7898 666.59816 -4029.388 792.93003 17499.153 -22325.479 307.18388 190.24433 11215.228 0.97386224 - 101000 401.01336 -3301.8936 666.551 -3968.4446 768.5841 17576.828 -22317.756 307.16216 379.48801 11007.18 0.9922693 - 102000 405.24265 -3428.0244 616.35311 -4044.3775 704.57337 17577.17 -22329.081 284.0298 -740.11634 10664.262 1.0241765 - 103000 409.514 -3351.963 639.2625 -3991.2255 730.80511 17603.645 -22328.688 294.58698 66.200708 10831.864 1.0083294 - 104000 413.70123 -3366.909 635.36457 -4002.2736 745.69199 17573.687 -22324.324 292.79072 -375.96798 10884.382 1.0034641 - 105000 417.89777 -3351.9512 669.16919 -4021.1204 783.18008 17517.69 -22325.634 308.36868 890.67809 10791.463 1.0121044 - 106000 422.01728 -3391.1711 667.21502 -4058.3862 844.57323 17419.106 -22327.119 307.46815 1550.3326 10846.682 1.0069518 - 107000 426.21634 -3396.9637 649.08087 -4046.0446 795.86733 17485.275 -22330.383 299.11151 43.266712 11229.745 0.9726033 - 108000 430.35804 -3330.1956 675.89071 -4006.0863 743.52898 17572.722 -22326.994 311.46611 -266.27069 10984.054 0.99435842 - 109000 434.67404 -3370.8545 632.02448 -4002.8789 706.69365 17609.085 -22323.835 291.25153 -571.00819 10780.257 1.0131564 -SHAKE stats (type/ave/delta/count) on step 110000 - 3 2.00020 3.39394e-06 1080 - 4 328.410 0.000378033 360 - 110000 438.9789 -3364.8693 684.56941 -4049.4387 729.05334 17542.987 -22326.204 315.46546 -511.85199 10844.625 1.0071428 - 111000 443.11883 -3303.0098 661.67849 -3964.6882 783.41491 17574.073 -22325.951 304.91679 912.59344 11005.043 0.99246203 - 112000 447.299 -3397.1712 625.95564 -4023.1269 798.77345 17499.046 -22324.76 288.45487 1237.9103 10482.315 1.0419536 - 113000 451.50421 -3401.3166 640.46542 -4041.782 796.9029 17480.453 -22327.414 295.14132 799.35719 10767.173 1.0143876 - 114000 455.71562 -3356.3323 681.7569 -4038.0892 733.84878 17546.873 -22324.192 314.16938 -135.69124 10825.727 1.008901 - 115000 459.90575 -3393.497 662.77855 -4056.2755 733.5709 17537.091 -22329.58 305.42372 -953.85671 11005.305 0.99243835 - 116000 464.06228 -3339.0304 663.94386 -4002.9743 760.61337 17554.362 -22323.422 305.96072 274.42127 10840.149 1.0075588 - 117000 468.2463 -3395.6186 614.72903 -4010.3477 713.44309 17600.544 -22329.746 283.28139 -961.13464 10988.374 0.99396751 - 118000 472.39365 -3311.7105 684.97201 -3996.6825 757.39567 17562.98 -22323.406 315.65098 421.85398 10755.297 1.0155077 - 119000 476.59066 -3341.8384 654.9491 -3996.7875 719.99433 17601.71 -22323.875 301.81573 -731.44358 10856.487 1.0060425 -SHAKE stats (type/ave/delta/count) on step 120000 - 3 2.00010 7.08841e-06 1080 - 4 328.410 0.000627344 360 - 120000 480.81547 -3454.7382 613.06408 -4067.8023 740.41944 17511.311 -22327.529 282.51414 -293.482 10775.183 1.0136335 - 121000 485.03592 -3381.9432 661.63611 -4043.5793 751.82679 17522.857 -22325.93 304.89726 -157.27013 10818.064 1.0096157 - 122000 489.2364 -3403.1427 624.92276 -4028.0655 718.75041 17575.534 -22328.391 287.9789 -1354.1252 11106.223 0.98342041 - 123000 493.3753 -3343.4044 631.56021 -3974.9646 697.30995 17645.38 -22323.113 291.03759 -1021.1039 10970.217 0.99561269 - 124000 497.53199 -3402.0888 680.65079 -4082.7396 722.02149 17515.464 -22326.81 313.65966 -1293.2562 11022.171 0.99091973 - 125000 501.68222 -3363.6036 657.519 -4021.1226 780.18142 17521.282 -22328.243 303 333.58394 10899.496 1.0020727 - 126000 505.87127 -3402.2804 657.95634 -4060.2368 793.66598 17470.327 -22326.453 303.20153 677.0033 10715.419 1.0192869 - 127000 510.05642 -3338.0835 666.80874 -4004.8922 768.36106 17550.27 -22326.293 307.28093 784.8112 10750.929 1.0159203 - 128000 514.22209 -3347.6512 644.30381 -3991.955 762.79429 17566.558 -22325.375 296.91013 124.79043 11020.415 0.99107765 - 129000 518.40551 -3373.6665 636.57861 -4010.2451 805.49555 17505.339 -22324.928 293.35018 1394.1225 10774.482 1.0136994 -SHAKE stats (type/ave/delta/count) on step 130000 - 3 1.99975 8.17953e-06 1080 - 4 328.410 0.000958518 360 - 130000 522.60086 -3345.6537 685.36612 -4031.0198 784.03432 17506.967 -22328.717 315.8326 551.91394 10717.487 1.0190903 - 131000 526.86849 -3374.2324 654.81106 -4029.0434 761.97146 17528.891 -22325.865 301.75212 -365.82305 11093.212 0.98457386 - 132000 531.05309 -3401.9282 631.06672 -4032.9949 817.00645 17473.007 -22328.086 290.81017 1289.9369 10883.581 1.0035379 - 133000 535.22577 -3371.9634 658.94757 -4030.9109 765.7649 17517.35 -22321.694 303.65832 251.94758 10941.211 0.99825206 - 134000 539.44501 -3397.0414 666.45167 -4063.4931 728.61842 17524.564 -22319.456 307.11638 -1093.4461 11038.597 0.98944516 - 135000 543.67779 -3340.2801 652.49904 -3992.7792 710.92555 17618.336 -22327.094 300.68668 -415.52005 10925.737 0.99966595 - 136000 547.81558 -3331.2961 646.64406 -3977.9401 724.53986 17615.451 -22324.876 297.98857 -582.1437 11117.002 0.98246689 - 137000 551.92004 -3434.0951 620.87442 -4054.9695 792.55922 17472.888 -22327.416 286.11333 265.18013 10932.631 0.99903556 - 138000 555.84028 -3432.1634 648.24579 -4080.4092 788.40592 17449.383 -22324.256 298.72669 431.5734 10704.115 1.0203633 - 139000 560.04179 -3366.0975 640.6339 -4006.7314 744.10205 17567.771 -22324.821 295.21895 -227.99294 10838.571 1.0077054 -SHAKE stats (type/ave/delta/count) on step 140000 - 3 2.00015 6.69088e-06 1080 - 4 328.410 0.000545265 360 - 140000 564.2506 -3393.0639 630.5551 -4023.619 777.07188 17522.31 -22326.009 290.57441 940.75938 10628.578 1.027615 - 141000 568.52944 -3379.137 664.19302 -4043.33 780.98777 17499.237 -22327.489 306.07554 545.60327 10799.761 1.0113267 - 142000 571.89759 -3373.5379 679.22698 -4052.7648 691.70147 17577.484 -22326.919 313.00354 -1659.1195 10794.345 1.0118342 - 143000 575.19818 -3361.3448 672.25123 -4033.596 713.35142 17572.783 -22325.795 309.78895 -824.10683 10807.43 1.010609 - 144000 579.4401 -3381.6874 624.31669 -4006.0041 725.4042 17592.099 -22329.201 287.6996 -242.4711 10760.266 1.0150387 - 145000 583.77272 -3329.2051 676.9368 -4006.1419 718.04714 17595.704 -22325.467 311.94817 -678.06649 10842.681 1.0073235 - 146000 587.99408 -3432.69 649.46076 -4082.1507 763.47489 17472.563 -22324.154 299.28657 -96.102775 10675.885 1.0230615 - 147000 592.25648 -3373.112 656.32953 -4029.4415 726.05151 17566.283 -22326.327 302.45186 -225.61187 10711.672 1.0196435 - 148000 596.47098 -3423.9888 642.30903 -4066.2978 759.17254 17497.053 -22325.925 295.99089 -323.86456 10977.097 0.99498865 - 149000 600.46816 -3405.2486 625.60862 -4030.8572 718.31811 17572.506 -22326.473 288.29495 -850.41484 10911.409 1.0009786 -SHAKE stats (type/ave/delta/count) on step 150000 - 3 2.00014 4.01946e-06 1080 - 4 328.410 0.000394262 360 - 150000 604.62395 -3407.4609 634.00325 -4041.4641 776.60328 17503.567 -22325.82 292.16339 299.24473 10736.41 1.0172941 - 151000 608.79345 -3301.8236 681.09912 -3982.9228 779.39644 17558.91 -22325.047 313.86627 854.16484 10938.924 0.99846083 - 152000 612.99721 -3362.046 657.65868 -4019.7046 753.18239 17548.115 -22324.103 303.06436 607.99642 10467.542 1.0434242 - 153000 617.18715 -3389.2356 657.14608 -4046.3817 801.40356 17472.231 -22324.296 302.82815 641.58392 10960.792 0.99646878 - 154000 621.37988 -3426.9783 630.95562 -4057.934 808.41251 17457.267 -22326.595 290.75898 856.70249 10802.526 1.0110678 - 155000 625.5028 -3434.5307 648.34197 -4082.8727 731.12943 17511.217 -22327.381 298.77101 -1082.4636 10941.46 0.99822942 - 156000 629.66394 -3318.6417 646.50582 -3965.1475 758.8023 17595.538 -22323.654 297.92487 346.35244 10906.478 1.0014312 - 157000 633.81436 -3334.1754 652.29727 -3986.4726 728.51775 17604.558 -22323.686 300.59371 -378.68091 11095.245 0.98439349 - 158000 638.16841 -3319.5485 679.70122 -3999.2497 811.87256 17511.468 -22326.192 313.22208 1332.3149 10747.892 1.0162074 - 159000 641.98526 -3304.3919 669.19681 -3973.5887 735.01401 17609.158 -22324.713 308.3814 9.391468 10879.852 1.0038819 -SHAKE stats (type/ave/delta/count) on step 160000 - 3 2.00032 1.23429e-05 1080 - 4 328.410 0.00118122 360 - 160000 645.81828 -3395.8466 651.14693 -4046.9935 793.93417 17483.767 -22328.806 300.0636 349.82557 11042.654 0.98908165 - 161000 650.01466 -3351.6819 670.67847 -4022.3604 761.34213 17541.749 -22328.758 309.06419 357.31786 10804.773 1.0108576 - 162000 654.17833 -3395.9029 613.95659 -4009.8595 729.98398 17581.515 -22324.66 282.92543 -399.2453 10894.909 1.0024946 - 163000 658.33051 -3405.7822 664.48069 -4070.2629 749.35982 17504.722 -22329.411 306.20811 -828.28188 10993.131 0.99353736 - 164000 662.5 -3356.0668 654.7628 -4010.8296 789.94408 17521.451 -22325.665 301.72988 627.88659 11013.267 0.99172089 - 165000 666.72116 -3406.0445 701.43018 -4107.4746 773.16241 17445.954 -22331.053 323.23529 -301.49421 11093.637 0.98453615 - 166000 670.82646 -3305.3375 669.20837 -3974.5459 690.2403 17656.469 -22326.339 308.38673 -573.76732 10675.92 1.0230581 - 167000 675.04821 -3343.102 683.3724 -4026.4744 774.08384 17518.55 -22323.409 314.91384 522.96146 10813.97 1.0099979 - 168000 679.26108 -3421.7254 644.97059 -4066.696 806.9078 17447.506 -22323.721 297.2174 427.75792 10951.815 0.99728552 - 169000 683.45427 -3339.627 666.69314 -4006.3201 759.67922 17553.41 -22325.085 307.22765 579.77684 10690.18 1.0216934 -SHAKE stats (type/ave/delta/count) on step 170000 - 3 1.99997 5.15650e-06 1080 - 4 328.410 0.000385198 360 - 170000 687.56023 -3323.7269 668.32452 -3992.0514 722.24317 17603.352 -22321.87 307.97943 -354.26243 10941.345 0.99823983 - 171000 691.68337 -3371.3205 664.92529 -4036.2458 794.47405 17487.336 -22321.542 306.41299 -70.230839 11307.158 0.96594444 - 172000 695.83533 -3363.5213 644.48586 -4008.0072 739.21288 17573.253 -22323.399 296.99403 -342.05481 10898.914 1.0021262 - 173000 700.01915 -3358.0004 660.33861 -4018.339 783.83235 17520.375 -22326.052 304.29934 724.16017 10810.883 1.0102863 - 174000 703.54606 -3418.7222 644.35065 -4063.0728 768.81161 17494.845 -22330.39 296.93172 35.320789 10864.23 1.0053255 - 175000 707.44726 -3360.8151 647.27134 -4008.0865 771.48332 17544.383 -22326.64 298.27764 361.04145 10974.938 0.99518437 - 176000 711.63521 -3393.5671 638.79167 -4032.3587 723.1778 17568.237 -22327.606 294.37001 -512.38207 10723.399 1.0185285 - 177000 715.85351 -3401.9446 620.98436 -4022.929 742.82705 17557.217 -22326.364 286.16399 -455.91529 11004.782 0.9924855 - 178000 720.03732 -3364.2823 659.17191 -4023.4542 799.96849 17496.535 -22326.239 303.7617 668.93617 10803.151 1.0110094 - 179000 724.23325 -3361.5668 640.90591 -4002.4727 800.01496 17517.366 -22325.743 295.3443 1356.7539 10848.809 1.0067545 -SHAKE stats (type/ave/delta/count) on step 180000 - 3 2.00002 5.63335e-06 1080 - 4 328.410 0.000621470 360 - 180000 728.45345 -3391.6768 666.51196 -4058.1888 755.19086 17510.013 -22328.637 307.14416 447.41412 10632.294 1.0272559 - 181000 732.63098 -3384.721 616.31527 -4001.0362 741.89696 17579.646 -22327.291 284.01237 -232.49503 10913.666 1.0007715 - 182000 736.83829 -3395.4147 639.80884 -4035.2235 757.65719 17528.747 -22325.125 294.83874 -494.06661 11064.714 0.98710971 - 183000 741.07279 -3349.9854 668.88455 -4018.87 755.04518 17548.048 -22326.781 308.23751 -72.305608 11061.61 0.98738675 - 184000 745.27105 -3417.4031 634.82451 -4052.2276 779.96498 17490.851 -22327.631 292.54185 746.26941 10767.283 1.0143773 - 185000 749.49387 -3367.3304 641.87099 -4009.2014 838.03686 17474.253 -22325.9 295.78903 1054.5288 10956.587 0.99685124 - 186000 753.73556 -3351.4353 638.82454 -3990.2598 744.94178 17584.578 -22324.373 294.38516 422.2437 10784.02 1.0128029 - 187000 757.94366 -3387.1755 636.44272 -4023.6182 738.99248 17556.38 -22324.307 293.28756 -167.57482 10847.411 1.0068842 - 188000 762.1131 -3344.5392 631.37052 -3975.9098 736.23432 17608.087 -22325.824 290.95017 401.44461 10707.844 1.020008 - 189000 765.52811 -3407.0711 634.37759 -4041.4487 793.49525 17486.844 -22326.511 292.3359 696.07444 10606.886 1.0297166 -SHAKE stats (type/ave/delta/count) on step 190000 - 3 1.99976 8.34985e-06 1080 - 4 328.410 0.000805511 360 - 190000 769.35011 -3387.0472 651.65692 -4038.7041 742.4154 17542.432 -22328.401 300.29862 -419.2607 11024.812 0.9906824 - 191000 773.50585 -3347.7439 660.40761 -4008.1515 732.15181 17581.571 -22324.806 304.33114 -190.0712 10971.13 0.9955298 - 192000 777.26181 -3454.8506 631.21664 -4086.0672 791.99975 17445.681 -22328.881 290.87926 -77.338431 10816.579 1.0097543 - 193000 780.31278 -3302.0081 673.5702 -3975.5783 721.03413 17622.093 -22322.58 310.39676 -828.27802 11186.451 0.97636746 - 194000 784.439 -3355.3434 669.09366 -4024.4371 741.96586 17553.947 -22326.846 308.33387 -65.405771 11172.085 0.97762295 - 195000 788.65438 -3425.4294 633.85707 -4059.2864 776.20548 17484.718 -22326.074 292.09603 780.72511 10769.817 1.0141386 - 196000 792.83745 -3380.993 603.90252 -3984.8955 720.62784 17617.206 -22327.677 278.29228 -676.70519 10820.998 1.0093419 - 197000 797.11311 -3377.7171 640.67544 -4018.3926 750.99911 17551.42 -22325.011 295.2381 -196.90665 10864.913 1.0052623 - 198000 801.31808 -3350.3669 667.64935 -4018.0163 720.96949 17580.062 -22324.029 307.6683 -381.96607 10846.909 1.0069308 - 199000 805.54129 -3355.87 645.13781 -4001.0079 713.04994 17605.704 -22326.629 297.29446 -763.13228 10783.613 1.0128411 -SHAKE stats (type/ave/delta/count) on step 200000 - 3 2.00028 1.46541e-05 1080 - 4 328.410 0.00116365 360 - 200000 809.74655 -3405.6455 622.03173 -4027.6772 688.99195 17605.542 -22327.132 286.64664 -1339.2795 10900.9 1.0019436 -Loop time of 809.747 on 12 procs for 200000 steps with 1089 atoms + 0 0 796.45148 972.9364 -176.48492 -201.60386 19459.424 -19434.493 448.35165 1111.1116 19438.038 0.56189244 + 1000 2.1178791 -3137.174 617.28966 -3754.4636 775.70717 15120.529 -19651.539 284.46138 234.96113 13590.248 0.8036709 + 2000 4.2998645 -3276.4234 641.32256 -3917.7459 751.03162 14987.012 -19657.347 295.53631 74.246561 11384.231 0.95940486 + 3000 7.006056 -3344.7647 655.67451 -4000.4393 722.61082 14934.713 -19658.889 302.15002 -668.98748 11199.256 0.97525111 + 4000 10.02948 -3329.3372 669.38236 -3998.7196 766.90691 14892.648 -19659.221 308.46691 68.476393 11084.228 0.98537187 + 5000 12.984913 -3284.8346 666.24224 -3951.0768 733.71768 14973.11 -19659.051 307.01987 -210.71817 11079.93 0.9857541 + 6000 16.029939 -3332.7706 677.96139 -4010.732 776.73605 14869.568 -19658.321 312.42032 -28.984996 11188.825 0.9761603 + 7000 19.136439 -3385.9008 636.92323 -4022.824 822.09215 14809.969 -19655.868 293.50899 1315.174 10872.656 1.0045463 + 8000 22.173472 -3432.7582 652.13946 -4084.8977 792.90184 14784.77 -19663.308 300.52098 171.74504 10831.335 1.0083786 + 9000 25.209932 -3372.9394 642.79844 -4015.7378 763.7926 14877.365 -19657.892 296.21642 11.438126 11015.783 0.99149436 + 10000 28.247756 -3360.95 640.53103 -4001.481 743.68857 14914.633 -19660.894 295.17155 -528.65739 11106.753 0.98337356 + 11000 30.860672 -3374.6046 640.08549 -4014.6901 771.61231 14872.599 -19660.053 294.96623 564.27238 10727.24 1.0181638 + 12000 33.052395 -3311.3632 660.50157 -3971.8648 731.94432 14956.66 -19661.422 304.37444 313.33466 10696.648 1.0210757 + 13000 35.970903 -3381.3113 630.21256 -4011.5238 777.09053 14871.001 -19660.806 290.41656 459.90117 10755.303 1.0155071 + 14000 38.723028 -3387.9258 655.6625 -4043.5883 787.87261 14826.636 -19660.279 302.14448 426.93604 10896.563 1.0023424 + 15000 40.893905 -3361.1521 639.7612 -4000.9133 758.28261 14898.477 -19660.825 294.81679 521.84404 10657.942 1.0247838 + 16000 43.856431 -3389.8388 648.73303 -4038.5718 784.89421 14837.725 -19663.587 298.95122 412.49791 10870.751 1.0047224 + 17000 46.91645 -3285.5184 682.68662 -3968.205 741.24607 14949.552 -19660.579 314.59782 -63.901957 10925.109 0.9997234 + 18000 49.882524 -3365.6832 637.27623 -4002.9594 791.30655 14863.23 -19659.828 293.67166 538.9356 10937.273 0.99861148 + 19000 52.815576 -3366.8362 657.17381 -4024.01 694.04208 14939.215 -19658.372 302.84093 -1442.5502 11094.009 0.98450314 + 20000 55.389913 -3308.9271 649.27421 -3958.2013 775.93001 14922.481 -19659.267 299.20061 421.60633 11169.626 0.97783819 + 21000 58.448587 -3302.9713 641.44437 -3944.4157 731.65794 14982.087 -19659.037 295.59244 251.20854 10751.099 1.0159042 + 22000 61.115549 -3346.4921 641.46103 -3987.9531 753.77802 14916.096 -19660.744 295.60011 195.02526 10960 0.99654075 + 23000 63.986095 -3422.1086 620.26433 -4042.3729 719.41672 14895.98 -19661.32 285.83218 -1036.0805 10978.961 0.99481974 + 24000 66.868286 -3396.7679 637.73877 -4034.5067 745.48672 14877.62 -19660.48 293.88481 -809.38908 10989.643 0.99385275 + 25000 69.797902 -3378.7951 650.6991 -4029.4942 729.11489 14897.401 -19659.346 299.85723 -532.89655 10883.067 1.0035854 + 26000 72.764559 -3351.6229 652.65669 -4004.2796 754.53302 14898.1 -19660.62 300.75933 157.46894 10749.611 1.0160449 + 27000 75.485748 -3400.3587 650.92745 -4051.2861 711.19845 14895.279 -19659.918 299.96246 -922.0713 10696.232 1.0211154 + 28000 78.462542 -3356.5518 635.11283 -3991.6647 702.75571 14964.179 -19660.204 292.67471 -973.07424 10904.906 1.0015755 + 29000 81.366015 -3307.582 666.28725 -3973.8692 731.92317 14949.657 -19660.65 307.04061 -863.1943 11225.601 0.97296234 + 30000 84.082358 -3368.8316 643.31549 -4012.1471 802.01738 14843.665 -19661.651 296.45469 957.26649 10894.386 1.0025427 + 31000 87.190999 -3355.936 671.05142 -4026.9874 694.84192 14934.614 -19660.355 309.23605 -1301.8085 10922.006 1.0000074 + 32000 90.239238 -3345.4858 643.00118 -3988.487 778.89782 14889.278 -19660.588 296.30985 305.63786 11032.199 0.99001903 + 33000 93.226909 -3419.9279 632.32372 -4052.2516 756.57014 14848.636 -19660.89 291.38943 -76.447605 10879.01 1.0039596 + 34000 96.33186 -3420.1024 623.14171 -4043.2441 751.20343 14862.222 -19660.979 287.15815 -148.789 10614.673 1.0289613 + 35000 99.443988 -3353.8647 632.01734 -3985.882 780.36142 14889.507 -19659.01 291.24824 678.64872 10870.554 1.0047406 + 36000 102.51277 -3370.0618 643.51208 -4013.5739 712.54896 14932.507 -19661.648 296.54529 -411.21947 10611.433 1.0292754 + 37000 105.59828 -3318.6433 671.86768 -3990.511 760.44583 14905.105 -19658.819 309.6122 196.83869 10834.069 1.0081241 + 38000 108.65175 -3439.7997 617.00503 -4056.8047 773.64719 14825.726 -19658.711 284.33022 105.3722 10804.5 1.0108832 + 39000 111.02193 -3386.6339 619.69162 -4006.3255 735.039 14915.866 -19659.301 285.56827 -446.75015 10943.426 0.99805009 + 40000 112.98373 -3338.6751 635.35829 -3974.0334 751.24796 14932.847 -19661.768 292.78783 -121.74161 10929.734 0.99930036 + 41000 115.30444 -3392.8122 614.8572 -4007.6694 782.56019 14864.231 -19659.035 283.34045 109.96354 10991.424 0.99369166 + 42000 118.15943 -3308.2678 662.12443 -3970.3922 758.45574 14929.768 -19660.036 305.12229 713.21311 10815.234 1.0098798 + 43000 120.79268 -3355.3102 663.85047 -4019.1607 723.0514 14914.088 -19660.209 305.91769 -556.96188 10852.855 1.0063791 + 44000 123.36549 -3356.5852 635.2663 -3991.8515 754.13718 14908.356 -19659.548 292.74544 30.252306 10880.608 1.0038122 + 45000 126.20012 -3426.3463 653.50487 -4079.8511 790.29635 14786.089 -19660.139 301.15019 148.55058 10936.139 0.99871511 + 46000 128.97374 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290.50056 383.4633 10701.224 1.020639 + 186000 538.93875 -3418.3605 649.84969 -4068.2102 783.92147 14804.565 -19659.175 299.4658 72.04256 10797.031 1.0115824 + 187000 542.08291 -3432.4487 585.95407 -4018.4028 786.2218 14852.57 -19659.276 270.02122 336.11138 10899.119 1.0021074 + 188000 545.20217 -3373.1116 672.17332 -4045.2849 772.99626 14839.215 -19661.12 309.75305 -58.493651 11043.151 0.98903714 + 189000 548.2169 -3295.273 668.9156 -3964.1886 703.61731 14987.479 -19657.926 308.25182 -799.25148 11047.547 0.98864366 + 190000 551.30564 -3414.4996 625.65276 -4040.1524 783.95452 14836.123 -19662.015 288.3153 427.29632 10746.51 1.016338 + 191000 554.26501 -3347.84 630.45947 -3978.2995 734.98451 14943.479 -19659.113 290.53034 -484.20843 11065.698 0.98702195 + 192000 557.33857 -3377.5308 624.6704 -4002.2012 777.34284 14876.908 -19658.478 287.8626 393.02771 11017.223 0.99136481 + 193000 560.33376 -3337.0899 656.75025 -3993.8402 771.40143 14890.2 -19658.528 302.64574 284.94044 10931.971 0.99909588 + 194000 563.37771 -3373.4236 635.77963 -4009.2032 742.75456 14903.858 -19658.671 292.98199 -591.29578 11133.219 0.98103585 + 195000 566.21382 -3338.2396 634.71832 -3972.9579 718.30184 14965.507 -19659.862 292.49292 -971.9023 11224.966 0.97301737 + 196000 569.19125 -3384.8433 613.31046 -3998.1538 792.41129 14866.921 -19660.368 282.62768 849.20195 10804.94 1.010842 + 197000 572.16142 -3364.543 656.04681 -4020.5898 728.40423 14911.697 -19662.873 302.32158 -558.1508 10885.879 1.0033262 + 198000 575.14492 -3280.6737 667.84991 -3948.5237 721.09287 14984.947 -19657.751 307.76072 -372.17558 10831.286 1.0083832 + 199000 578.24469 -3353.5271 646.52939 -4000.0565 763.56646 14890.737 -19658.516 297.93573 90.341544 10870.612 1.0047352 + 200000 581.16527 -3429.7279 650.20138 -4079.9293 778.52437 14798.897 -19661.287 299.62787 450.35651 10639.538 1.0265565 +Loop time of 581.165 on 12 procs for 200000 steps with 1089 atoms -Performance: 42.680 ns/day, 0.562 hours/ns, 246.991 timesteps/s -91.1% CPU use with 12 MPI tasks x 1 OpenMP threads +Performance: 29.733 ns/day, 0.807 hours/ns, 344.136 timesteps/s +93.1% CPU use with 12 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 256.2 | 269.52 | 279.21 | 43.2 | 33.28 -Bond | 0.17747 | 0.33321 | 0.71894 | 29.0 | 0.04 -Kspace | 260.67 | 269.29 | 281.74 | 39.8 | 33.26 -Neigh | 41.968 | 42.058 | 42.132 | 0.8 | 5.19 -Comm | 65.612 | 68.001 | 73.265 | 24.1 | 8.40 -Output | 0.013068 | 0.013479 | 0.017464 | 1.0 | 0.00 -Modify | 144.63 | 151.62 | 154.01 | 21.0 | 18.72 -Other | | 8.907 | | | 1.10 +Pair | 228.82 | 259.13 | 298.53 | 122.0 | 44.59 +Bond | 0.14595 | 0.29354 | 0.74599 | 37.7 | 0.05 +Kspace | 117.63 | 157.71 | 187.59 | 156.3 | 27.14 +Neigh | 21.524 | 21.568 | 21.609 | 0.6 | 3.71 +Comm | 54.506 | 59.432 | 62.273 | 37.7 | 10.23 +Output | 0.012463 | 0.012863 | 0.016908 | 1.1 | 0.00 +Modify | 61.03 | 67.602 | 80.939 | 93.1 | 11.63 +Other | | 15.41 | | | 2.65 -Nlocal: 90.7500 ave 96 max 84 min -Histogram: 2 0 2 0 0 2 1 2 0 3 -Nghost: 3755.50 ave 3800 max 3722 min -Histogram: 2 1 3 1 0 2 0 1 0 2 -Neighs: 32458.1 ave 34788 max 27271 min -Histogram: 1 0 0 0 1 2 2 0 2 4 +Nlocal: 90.7500 ave 99 max 85 min +Histogram: 3 0 2 1 1 1 2 1 0 1 +Nghost: 3840.92 ave 3901 max 3811 min +Histogram: 5 0 1 1 1 1 1 1 0 1 +Neighs: 33120.1 ave 37893 max 30075 min +Histogram: 2 1 1 3 2 1 1 0 0 1 -Total # of neighbors = 389497 -Ave neighs/atom = 357.66483 +Total # of neighbors = 397441 +Ave neighs/atom = 364.95960 Ave special neighs/atom = 2.0495868 -Neighbor list builds = 16526 -Dangerous builds = 2670 +Neighbor list builds = 8482 +Dangerous builds = 4 reset_timestep 0 +unfix NPT +fix NVT all nvt temp ${TK} ${TK} 100 +fix NVT all nvt temp 300 ${TK} 100 +fix NVT all nvt temp 300 300 100 -variable dlambda equal 1.0 -variable minusdl equal -1.0 -variable dqC equal -0.24*v_dlambda+0.48*(1.0-v_dlambda) -variable dqH equal 0.06*v_dlambda -variable dqF equal -0.12*(1.0-v_dlambda) +variable dlambda equal -1.0 +variable minusdl equal 1.0 +variable dqC equal (0.48+0.24)*v_dlambda +variable dqH equal -0.06*v_dlambda +variable dqF equal -0.12*v_dlambda -compute FEP all fep ${temp} pair lj/cut/coul/long/soft lambda 2 4*5 v_dlambda pair lj/cut/coul/long/soft lambda 3 4*5 v_minusdl atom charge 1 v_dqC atom charge 2 v_dqH atom charge 3 v_dqF -compute FEP all fep 300 pair lj/cut/coul/long/soft lambda 2 4*5 v_dlambda pair lj/cut/coul/long/soft lambda 3 4*5 v_minusdl atom charge 1 v_dqC atom charge 2 v_dqH atom charge 3 v_dqF +compute FEP all fep ${TK} pair lj/cut/coul/long/soft lambda 2 4*5 v_minusdl pair lj/cut/coul/long/soft lambda 3 4*5 v_dlambda atom charge 1 v_dqC atom charge 2 v_dqH atom charge 3 v_dqF +compute FEP all fep 300 pair lj/cut/coul/long/soft lambda 2 4*5 v_minusdl pair lj/cut/coul/long/soft lambda 3 4*5 v_dlambda atom charge 1 v_dqC atom charge 2 v_dqH atom charge 3 v_dqF fix FEP all ave/time 1 1 100 c_FEP[1] c_FEP[2] file bar10.fep @@ -430,13 +371,13 @@ dump_modify TRAJ element C H F H O run 500000 PPPM initialization ... using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339) - G vector (1/distance) = 0.30763061 - grid = 20 20 20 + G vector (1/distance) = 0.26835398 + grid = 12 12 12 stencil order = 5 - estimated absolute RMS force accuracy = 0.0025933147 - estimated relative force accuracy = 7.8096903e-06 + estimated absolute RMS force accuracy = 0.025279937 + estimated relative force accuracy = 7.6129779e-05 using double precision FFTW3 - 3d grid and FFT values/proc = 4046 800 + 3d grid and FFT values/proc = 1859 144 FEP settings ... temperature = 300.000000 tail no @@ -467,704 +408,551 @@ Neighbor list info ... pair build: half/bin/newton stencil: half/bin/3d/newton bin: standard -SHAKE stats (type/ave/delta/count) on step 0 - 3 2.00028 1.46541e-05 1080 - 4 328.410 0.00116365 360 -Per MPI rank memory allocation (min/avg/max) = 17.77 | 17.77 | 17.78 Mbytes +Per MPI rank memory allocation (min/avg/max) = 17.62 | 17.63 | 17.63 Mbytes Step CPU TotEng KinEng PotEng E_vdwl E_coul E_long Temp Press Volume Density - 0 0 -3405.6879 622.03173 -4027.7196 688.99195 17656.362 -22377.994 286.64664 -1094.2654 10900.9 1.0019436 - 1000 2.2731308 -3467.3221 633.82522 -4101.1473 759.19854 17513.563 -22377.219 292.08135 -401.27276 10734.566 1.0174689 - 2000 5.7038822 -3414.975 619.74881 -4034.7238 759.64095 17577.621 -22379.357 285.59462 -78.111573 10872.304 1.0045788 - 3000 9.3728365 -3362.5948 644.89223 -4007.487 803.93469 17559.986 -22376.079 297.18129 1645.683 10661.144 1.0244761 - 4000 13.037445 -3369.8593 659.49006 -4029.3494 763.82554 17577.304 -22375.205 303.90831 6.0700575 10897.603 1.0022467 - 5000 15.682758 -3429.4252 638.56874 -4067.994 720.11971 17588.797 -22381.759 294.26728 -718.44595 10540.756 1.0361768 - 6000 19.152714 -3338.8234 673.93823 -4012.7616 758.79665 17600.67 -22376.372 310.56636 504.99298 10849.859 1.006657 - 7000 22.641887 -3412.6728 662.98689 -4075.6597 791.7409 17506.421 -22375.596 305.51973 512.79684 10843.292 1.0072667 - 8000 26.306413 -3282.3745 680.93766 -3963.3122 726.04595 17681.048 -22374.156 313.79186 -84.221535 10940.368 0.99832903 - 9000 29.971658 -3363.5926 663.75141 -4027.344 740.22205 17603.855 -22375.229 305.87204 -560.43953 10983.339 0.99442321 -SHAKE stats (type/ave/delta/count) on step 10000 - 3 2.00007 4.68534e-06 1080 - 4 328.410 0.000388216 360 - 10000 33.631236 -3473.7845 616.72923 -4090.5138 780.69743 17506.144 -22380.032 284.20313 114.07856 10779.129 1.0132625 - 11000 37.277085 -3371.5565 651.00724 -4022.5637 739.61396 17616.852 -22380.846 299.99923 275.17954 10598.22 1.0305586 - 12000 40.974335 -3383.1169 653.38168 -4036.4986 739.74761 17597.945 -22377.492 301.09342 -403.70896 10929.052 0.99936265 - 13000 44.489452 -3308.1995 659.44141 -3967.6409 754.68144 17645.648 -22374.716 303.88589 377.47583 11072.669 0.98640057 - 14000 48.150163 -3294.4543 667.64267 -3962.0969 732.61343 17676.285 -22378.802 307.66522 -18.913131 11044.171 0.98894582 - 15000 51.774452 -3400.9723 617.52357 -4018.4959 736.59824 17611.891 -22375.5 284.56918 -520.02801 11142.804 0.98019198 - 16000 55.422717 -3363.8937 665.91589 -4029.8096 773.48707 17569.777 -22378.071 306.86948 256.31106 10890.3 1.0029188 - 17000 59.05447 -3346.0339 650.02197 -3996.0559 753.13817 17618.367 -22374.102 299.54519 195.92017 10860.921 1.0056318 - 18000 62.659271 -3351.1829 661.26483 -4012.4478 733.16989 17625.109 -22376.504 304.72616 -589.61923 11099.827 0.98398713 - 19000 66.230987 -3410.0607 612.11666 -4022.1773 824.49754 17527.849 -22379.616 282.07755 1738.9926 10760.842 1.0149844 -SHAKE stats (type/ave/delta/count) on step 20000 - 3 2.00010 4.25995e-06 1080 - 4 328.410 0.000421481 360 - 20000 69.875111 -3427.0839 633.35853 -4060.4425 780.45009 17528.773 -22374.594 291.86629 121.70555 10910.784 1.001036 - 21000 73.492294 -3434.914 661.11848 -4096.0325 734.07414 17544.94 -22380.003 304.65872 -647.07872 10729.894 1.0179119 - 22000 77.180555 -3369.5709 673.73796 -4043.3089 771.5944 17554.523 -22374.622 310.47407 72.1142 10956.815 0.99683045 - 23000 80.844486 -3348.0589 643.52113 -3991.58 715.36024 17664.831 -22377.561 296.54946 -652.9611 11052.648 0.98818736 - 24000 84.534575 -3310.9833 704.07019 -4015.0535 743.08664 17613.657 -22376.822 324.45187 -347.17498 10980.09 0.99471741 - 25000 88.112045 -3350.412 643.99954 -3994.4116 758.80563 17620.648 -22377.438 296.76992 430.60361 10852.408 1.0064206 - 26000 91.791252 -3376.63 631.41597 -4008.0459 701.45444 17662.893 -22375.324 290.97112 -564.09137 10773.344 1.0138066 - 27000 95.482396 -3303.6609 663.00595 -3966.6668 728.13348 17677.556 -22375.545 305.52851 -197.92814 11009.833 0.99203016 - 28000 99.084734 -3433.0176 638.13836 -4071.156 805.40265 17500.297 -22379.313 294.06895 451.96344 10889.472 1.0029951 - 29000 102.77394 -3376.621 655.637 -4032.258 707.71783 17632.561 -22375.57 302.13273 -685.16493 10664.999 1.0241057 -SHAKE stats (type/ave/delta/count) on step 30000 - 3 1.99998 4.44908e-06 1080 - 4 328.410 0.000393685 360 - 30000 106.45366 -3380.3459 649.5567 -4029.9026 755.87011 17587.842 -22376.611 299.33079 -124.03894 10957.086 0.99680582 - 31000 110.11527 -3321.8178 659.03037 -3980.8482 673.767 17718.435 -22375.549 303.69647 -1358.6191 10821.447 1.0093 - 32000 113.76826 -3369.923 653.16658 -4023.0896 648.35949 17700.594 -22374.193 300.9943 -2024.6493 10790.54 1.012191 - 33000 117.38535 -3400.4869 684.49758 -4084.9845 785.05028 17503.231 -22375.814 315.43236 378.17204 10931.455 0.99914299 - 34000 120.97164 -3411.6754 623.18364 -4034.8591 721.32744 17614.453 -22374.872 287.17747 -697.92674 10892.736 1.0026946 - 35000 124.60181 -3418.254 667.57685 -4085.8308 779.16879 17508.093 -22377.141 307.63489 3.1494772 10761.004 1.0149691 - 36000 128.19044 -3379.122 661.70138 -4040.8234 771.22079 17561.053 -22375.629 304.92733 289.85055 10902.737 1.0017748 - 37000 131.78105 -3394.8116 632.11696 -4026.9285 745.9829 17603.051 -22378.457 291.29415 -183.9178 10973.241 0.99533825 - 38000 134.73398 -3284.9775 684.33431 -3969.3118 635.07486 17766.147 -22375.037 315.35712 -2251.5903 11219.935 0.97345365 - 39000 138.30823 -3357.3407 636.37588 -3993.7166 768.06215 17609.123 -22374.998 293.25676 249.99009 10926.091 0.99963353 -SHAKE stats (type/ave/delta/count) on step 40000 - 3 2.00011 7.33780e-06 1080 - 4 328.410 0.000466965 360 - 40000 141.90546 -3371.0232 644.68153 -4015.7047 703.57264 17653.743 -22376.91 297.08419 -1096.7313 10959.321 0.99660255 - 41000 145.56414 -3354.0993 648.80441 -4002.9037 756.09446 17617.923 -22379.663 298.98411 775.79811 10715.409 1.0192879 - 42000 149.20609 -3428.5982 653.89516 -4082.4933 803.89966 17488.53 -22377.324 301.33005 582.73173 10752.852 1.0157386 - 43000 152.86947 -3387.8081 633.32822 -4021.1363 797.39896 17557.056 -22378.471 291.85232 1087.7515 10795.88 1.0116902 - 44000 156.48383 -3409.7307 641.10762 -4050.8383 724.27327 17597.535 -22375.948 295.43725 -964.13123 11015.505 0.99151943 - 45000 160.11282 -3398.8696 624.03622 -4022.9058 700.66478 17646.172 -22372.72 287.57036 -1082.8363 10945.06 0.99790106 - 46000 163.75058 -3383.7124 630.40554 -4014.1179 746.78143 17613.034 -22376.592 290.50549 86.436647 10706.474 1.0201386 - 47000 167.3406 -3400.206 647.6722 -4047.8782 761.11803 17566.307 -22377.236 298.46236 -104.91959 10959.409 0.99659448 - 48000 170.96369 -3453.6256 648.33518 -4101.9608 805.73102 17468.836 -22379.645 298.76788 583.78505 10800.024 1.011302 - 49000 174.67592 -3448.8304 603.00305 -4051.8334 751.90295 17574.95 -22381.007 277.87779 131.3278 10652.925 1.0252665 -SHAKE stats (type/ave/delta/count) on step 50000 - 3 1.99994 4.07340e-06 1080 - 4 328.410 0.000365462 360 - 50000 178.2483 -3336.7267 652.31904 -3989.0458 765.8587 17619.759 -22378.413 300.60374 493.07692 10925.344 0.99970183 - 51000 182.00274 -3370.5695 677.01587 -4047.5854 742.07253 17583.011 -22374.599 311.98461 -48.063014 10722.781 1.0185872 - 52000 185.69483 -3365.6123 645.59265 -4011.2049 770.5079 17592.935 -22377.316 297.50406 540.83061 10826.128 1.0088636 - 53000 189.42562 -3345.0996 622.57168 -3967.6713 693.93638 17713.397 -22377.379 286.89546 -998.21008 11270.63 0.96907511 - 54000 193.21704 -3371.1404 650.77949 -4021.9199 701.83772 17650.739 -22376.629 299.89428 -1013.0106 10849.598 1.0066812 - 55000 196.60614 -3311.6406 671.05158 -3982.6922 712.16908 17679.665 -22376.447 309.23612 -218.41111 10826.171 1.0088596 - 56000 200.37663 -3398.1098 642.81524 -4040.9251 706.60465 17630.424 -22379.991 296.22417 -703.06692 10771.683 1.0139629 - 57000 204.19549 -3359.4295 623.29687 -3982.7264 704.83002 17685.919 -22375.638 287.22965 -788.03534 10957.748 0.99674554 - 58000 207.86653 -3371.1778 644.64781 -4015.8257 748.55802 17613.454 -22380.266 297.06866 57.332742 10848.991 1.0067375 - 59000 211.70945 -3358.8045 666.23377 -4025.0383 772.3906 17577.957 -22379.394 307.01597 506.80097 10913.244 1.0008103 -SHAKE stats (type/ave/delta/count) on step 60000 - 3 2.00005 5.67617e-06 1080 - 4 328.410 0.000692287 360 - 60000 215.54112 -3366.8669 649.39668 -4016.2636 710.64038 17645.064 -22375.611 299.25704 -808.32744 10868.45 1.0049351 - 61000 219.21569 -3412.5307 629.26358 -4041.7943 709.09426 17624.123 -22378.353 289.97925 -1168.8803 10993.651 0.99349043 - 62000 222.91037 -3401.4371 610.9328 -4012.3699 740.74734 17619.798 -22375.272 281.532 -334.96944 10991.044 0.99372603 - 63000 226.5639 -3412.3409 635.15198 -4047.4929 739.99129 17588.447 -22378.429 292.69275 -600.45062 10792.966 1.0119634 - 64000 230.19002 -3389.5987 659.57495 -4049.1737 795.85045 17524.924 -22373.477 303.94743 351.11741 10910.862 1.0010288 - 65000 233.77247 -3401.518 643.26122 -4044.7792 790.95668 17542.799 -22380.672 296.42968 337.517 10982.082 0.99453699 - 66000 237.41572 -3407.9513 650.65798 -4058.6092 746.44013 17571.769 -22379.182 299.83828 -397.21193 10728.607 1.018034 - 67000 240.99725 -3376.7065 643.19488 -4019.9014 780.80667 17574.77 -22378.839 296.39911 307.81084 10925.477 0.9996897 - 68000 244.59492 -3367.4931 688.93002 -4056.4232 790.80018 17530.18 -22380.227 317.47493 643.06351 10875.497 1.0042839 - 69000 248.25855 -3362.244 640.76345 -4003.0074 747.92033 17621.621 -22375.386 295.27865 -331.64783 11148.561 0.9796858 -SHAKE stats (type/ave/delta/count) on step 70000 - 3 2.00025 7.81146e-06 1080 - 4 328.410 0.00100826 360 - 70000 251.90028 -3370.1054 648.06037 -4018.1658 744.08094 17610.49 -22375.52 298.64124 -508.14764 11021.814 0.99095188 - 71000 255.49373 -3391.8157 657.77704 -4049.5927 763.8115 17559.735 -22375.62 303.11891 485.25988 10512.407 1.038971 - 72000 259.26903 -3404.8878 652.56093 -4057.4488 715.31557 17600.486 -22375.754 300.7152 -1008.9228 10952.785 0.99719726 - 73000 263.05496 -3355.597 694.37147 -4049.9685 751.00592 17576.803 -22379.522 319.98247 -4.2080138 10755.942 1.0154468 - 74000 266.45452 -3331.7908 617.29595 -3949.0867 745.94255 17676.272 -22375.473 284.46428 214.3138 10935.303 0.99879139 - 75000 270.32255 -3360.2234 682.03599 -4042.2594 743.68511 17585.049 -22373.664 314.298 244.8222 10545.704 1.0356907 - 76000 274.18356 -3379.121 665.3117 -4044.4327 753.10846 17579.83 -22379.971 306.59105 -541.49077 11207.624 0.97452292 - 77000 277.99523 -3394.6646 662.80024 -4057.4649 775.248 17542.037 -22377.143 305.43372 178.9607 10866.338 1.0051305 - 78000 281.80976 -3388.1043 651.22227 -4039.3265 728.7422 17600.462 -22371.084 300.09832 -729.2423 10834.679 1.0080674 - 79000 285.65619 -3402.0454 638.58769 -4040.6331 788.87319 17544.439 -22377.152 294.27601 664.23627 10785.538 1.0126603 -SHAKE stats (type/ave/delta/count) on step 80000 - 3 1.99999 1.55680e-05 1080 - 4 328.410 0.00110835 360 - 80000 289.37106 -3366.3727 653.23448 -4019.6072 771.50151 17578.362 -22372.112 301.02559 999.73239 10552.329 1.0350404 - 81000 293.09028 -3353.0909 655.69832 -4008.7893 759.1104 17609.743 -22380.507 302.16099 644.46222 10759.598 1.0151017 - 82000 296.81559 -3389.3085 675.29271 -4064.6012 779.39154 17528.195 -22375.408 311.19053 19.99979 10885.322 1.0033774 - 83000 300.40678 -3300.4176 654.06311 -3954.4807 787.59453 17630.089 -22375.971 301.40744 1354.945 10840.047 1.0075683 - 84000 304.05228 -3294.6863 665.39203 -3960.0783 778.03644 17635.977 -22377.329 306.62807 1414.925 10726.318 1.0182513 - 85000 307.73198 -3314.2974 693.66251 -4007.9599 753.57046 17611.08 -22375.824 319.65577 187.51904 10938.572 0.99849293 - 86000 311.3348 -3384.105 663.30072 -4047.4057 790.25221 17533.082 -22375.887 305.66435 617.23314 10908.601 1.0012363 - 87000 314.93983 -3329.6751 667.89891 -3997.574 748.98833 17624.358 -22376.185 307.7833 -229.52688 11119.507 0.98224557 - 88000 318.53439 -3315.6431 683.04258 -3998.6857 741.89151 17632.706 -22375.752 314.76185 52.680187 10892.915 1.0026781 - 89000 322.2235 -3408.2798 644.10589 -4052.3857 696.01018 17627.312 -22379.471 296.81892 -1460.2161 10942.45 0.9981391 -SHAKE stats (type/ave/delta/count) on step 90000 - 3 1.99993 5.14411e-06 1080 - 4 328.410 0.000408463 360 - 90000 325.87922 -3424.165 617.14923 -4041.3143 749.37733 17576.73 -22373.2 284.39667 -367.41295 10889.67 1.0029769 - 91000 329.56134 -3410.4013 646.54964 -4056.9509 775.81464 17537.594 -22374.281 297.94506 -81.728586 10890.902 1.0028634 - 92000 333.16917 -3409.1564 649.35023 -4058.5067 762.33262 17554.104 -22378.283 299.23564 -249.08483 11051.629 0.98827842 - 93000 336.81677 -3346.8764 664.29453 -4011.1709 718.49713 17641.695 -22376.024 306.12232 -667.71028 10883.286 1.0035652 - 94000 340.71617 -3326.6017 672.80979 -3999.4115 750.6677 17621.736 -22376.02 310.04635 255.18567 10782.278 1.0129665 - 95000 344.32858 -3349.4588 669.12757 -4018.5864 735.86753 17618.419 -22378.163 308.3495 -557.17625 11074.104 0.98627272 - 96000 347.85067 -3366.6253 664.54768 -4031.173 741.70716 17600.401 -22377.6 306.23898 -329.20266 10918.07 1.0003679 - 97000 350.98739 -3418.1216 629.35956 -4047.4812 768.67331 17558.15 -22378.288 290.02347 -534.24148 11202.376 0.97497946 - 98000 354.39074 -3392.2834 649.10565 -4041.389 778.7032 17551.471 -22375.83 299.12293 150.46494 10947.966 0.99763619 - 99000 357.84422 -3417.1371 645.41087 -4062.548 743.8755 17567.754 -22377.864 297.42029 -926.7285 11099.593 0.98400785 -SHAKE stats (type/ave/delta/count) on step 100000 - 3 2.00012 1.62712e-05 1080 - 4 328.410 0.00106397 360 - 100000 361.29783 -3401.1212 631.50137 -4032.6226 762.73351 17574.306 -22374.058 291.01047 -47.6616 10903.903 1.0016677 - 101000 364.79466 -3402.1675 670.43308 -4072.6006 769.47243 17533.589 -22378.229 308.9511 -62.987339 10853.522 1.0063173 - 102000 368.49733 -3373.1415 678.35073 -4051.4922 784.47008 17538.358 -22378.2 312.59974 298.29205 10916.324 1.0005279 - 103000 372.28854 -3383.6899 659.20858 -4042.8985 795.80242 17532.421 -22376.547 303.7786 631.30714 10932.19 0.99907585 - 104000 376.14174 -3355.1759 629.99146 -3985.1674 744.30903 17644.987 -22377.38 290.31467 509.92971 10823.864 1.0090746 - 105000 379.9604 -3416.2796 645.83262 -4062.1122 757.38905 17551.9 -22374.624 297.61464 37.630681 10772.838 1.0138542 - 106000 383.6461 -3387.4204 657.03418 -4044.4546 772.00755 17562.374 -22380.647 302.77658 213.04019 10891.31 1.0028258 - 107000 387.27003 -3387.518 649.74665 -4037.2646 840.27546 17495.306 -22375.856 299.41832 1381.6757 10941.416 0.99823341 - 108000 390.82396 -3344.8205 672.94479 -4017.7653 721.20553 17632.685 -22375.967 310.10856 -590.96655 10994.85 0.99338203 - 109000 394.42585 -3336.8756 687.27308 -4024.1487 727.46283 17625.785 -22379.776 316.71137 -505.76523 10991.3 0.99370294 -SHAKE stats (type/ave/delta/count) on step 110000 - 3 1.99990 3.93033e-06 1080 - 4 328.410 0.000377081 360 - 110000 398.05709 -3406.5074 636.54555 -4043.0529 739.77445 17590.698 -22377.836 293.33495 -192.24154 10780.669 1.0131177 - 111000 401.70627 -3361.6098 646.69436 -4008.3041 771.96426 17592.8 -22375.497 298.01175 422.28085 10787.244 1.0125002 - 112000 405.3576 -3372.6737 676.05335 -4048.7271 776.62316 17548.578 -22376.284 311.54106 -2.7859451 11101.744 0.98381724 - 113000 409.0085 -3459.265 654.13161 -4113.3966 785.75926 17477.281 -22380.182 301.43901 -259.23808 10922.742 0.99994 - 114000 412.64276 -3399.43 609.29489 -4008.7249 700.43978 17663.902 -22375.907 280.77721 -1199.6105 10980.091 0.99471731 - 115000 416.25349 -3357.6272 671.08403 -4028.7112 773.98412 17568.917 -22373.86 309.25108 172.80033 10982.807 0.99447135 - 116000 419.79018 -3383.3047 632.91502 -4016.2197 732.04534 17626.166 -22377.382 291.66192 -732.42456 11108.918 0.98318185 - 117000 423.46315 -3392.1005 656.45508 -4048.5556 753.93706 17572.496 -22377.494 302.50972 -277.52907 10939.479 0.99841014 - 118000 426.94517 -3384.4423 636.13237 -4020.5747 735.65398 17618.227 -22377.701 293.14454 -814.38683 11051.792 0.98826385 - 119000 430.51314 -3351.7266 686.76005 -4038.4867 690.12902 17639.736 -22373.127 316.47495 -754.08464 10599.942 1.0303912 -SHAKE stats (type/ave/delta/count) on step 120000 - 3 2.00016 4.14606e-06 1080 - 4 328.410 0.000410829 360 - 120000 434.23098 -3351.9146 648.39183 -4000.3065 740.07985 17632.192 -22375.893 298.79399 -368.15409 11083.651 0.98542324 - 121000 437.64553 -3359.8011 653.66974 -4013.4708 708.53634 17650.103 -22378.543 301.22617 -950.78496 10877.819 1.0040695 - 122000 440.21096 -3321.646 672.61572 -3994.2617 746.64485 17631.232 -22376.88 309.95692 137.11048 10839.958 1.0075765 - 123000 443.44228 -3320.2993 660.75585 -3981.0551 707.88944 17682.052 -22375.071 304.49162 -699.93785 10905.719 1.0015009 - 124000 447.14751 -3345.4105 632.52054 -3977.9311 793.01811 17600.149 -22376.534 291.48013 804.45061 11073.732 0.9863059 - 125000 450.81194 -3324.184 658.60232 -3982.7863 733.78781 17657.207 -22376.237 303.49922 -338.57362 11158.644 0.97880055 - 126000 454.51981 -3330.6936 653.1746 -3983.8682 754.2856 17635.749 -22375.717 300.998 -29.617646 11011.271 0.99190061 - 127000 458.24087 -3432.3681 606.00098 -4038.3691 744.11521 17594.646 -22379 279.2593 -326.71552 10877.688 1.0040816 - 128000 461.87302 -3371.699 657.13214 -4028.8312 764.90873 17578.688 -22376.301 302.82172 156.77372 10828.71 1.008623 - 129000 465.50417 -3441.5882 650.47392 -4092.0621 727.3993 17555.49 -22377.768 299.75346 -888.63429 10659.445 1.0246393 -SHAKE stats (type/ave/delta/count) on step 130000 - 3 1.99965 5.72297e-06 1080 - 4 328.410 0.000785142 360 - 130000 469.12573 -3386.0853 645.45417 -4031.5394 800.63511 17543.176 -22378.35 297.44024 999.56474 10879.651 1.0039005 - 131000 472.7478 -3394.0473 644.86108 -4038.9084 813.73112 17521.535 -22378.209 297.16693 1342.3182 10832.433 1.0082764 - 132000 476.39556 -3411.5907 635.47495 -4047.0657 712.93101 17614.468 -22378.707 292.84159 -1133.5899 10837.074 1.0078446 - 133000 480.02713 -3382.3074 657.99853 -4040.3059 749.33939 17584.018 -22377.649 303.22098 -418.26255 10850.149 1.0066302 - 134000 483.66304 -3318.2998 676.25911 -3994.5589 743.83348 17632.67 -22375.692 311.63588 312.4765 10958.611 0.9966671 - 135000 487.2891 -3398.8503 649.47129 -4048.3216 751.92473 17575.449 -22377.415 299.29143 -272.73403 10945.522 0.99785892 - 136000 490.90028 -3376.053 648.60077 -4024.6538 722.85848 17627.151 -22377.984 298.89027 -689.18586 10888.544 1.0030805 - 137000 494.55233 -3430.479 636.34392 -4066.8229 781.34028 17530.214 -22380.944 293.24203 426.60481 10681.382 1.022535 - 138000 498.18674 -3296.9913 676.42661 -3973.4179 669.65724 17729.284 -22375.156 311.71306 -1103.3983 11051.348 0.98830355 - 139000 501.79421 -3325.0619 653.44371 -3978.5056 708.37196 17685.7 -22374.169 301.12201 -108.25249 10718.545 1.0189897 -SHAKE stats (type/ave/delta/count) on step 140000 - 3 1.99994 7.32205e-06 1080 - 4 328.410 0.000721065 360 - 140000 505.3293 -3357.7232 658.89799 -4016.6212 731.78699 17624.033 -22374.768 303.63547 -716.30597 11009.34 0.99207463 - 141000 509.0507 -3333.355 653.19017 -3986.5452 760.82106 17622.716 -22373.7 301.00517 248.62947 10963.73 0.99620172 - 142000 512.73596 -3446.6473 636.31959 -4082.9669 730.55183 17564.129 -22379.806 293.23082 -702.18386 10782.647 1.0129318 - 143000 516.42093 -3321.8765 645.1326 -3967.0091 693.28175 17715.124 -22377.082 297.29206 -865.64293 10821.358 1.0093083 - 144000 520.15798 -3364.4664 640.84807 -4005.3145 752.40013 17613.329 -22372.491 295.31765 -179.35627 10909.293 1.0011727 - 145000 523.8145 -3337.9865 682.88847 -4020.875 760.2531 17593.718 -22377.119 314.69084 9.8052567 11082.527 0.98552312 - 146000 527.50314 -3383.8309 637.50025 -4021.3312 722.65314 17629.571 -22376.149 293.77489 -234.68143 10694.887 1.0212438 - 147000 531.19409 -3394.0193 632.77732 -4026.7967 770.46043 17576.915 -22377.499 291.59846 424.79573 10821.39 1.0093054 - 148000 534.8362 -3454.2235 625.58836 -4079.8119 769.80674 17527.728 -22380.493 288.28562 173.17141 10666.895 1.0239237 - 149000 538.45789 -3382.6939 655.21391 -4037.9078 758.51054 17575.568 -22374.648 301.93776 226.91332 10744.634 1.0165155 -SHAKE stats (type/ave/delta/count) on step 150000 - 3 1.99999 5.12655e-06 1080 - 4 328.410 0.000401962 360 - 150000 542.10492 -3231.1078 665.68235 -3896.7902 717.53604 17752.009 -22370.166 306.76186 914.76336 10786.969 1.012526 - 151000 545.78286 -3400.7073 634.22775 -4034.935 763.1033 17573.606 -22374.717 292.26685 11.661207 10841.54 1.0074294 - 152000 549.56096 -3407.4423 638.66689 -4046.1092 801.69794 17528.051 -22377.402 294.31251 873.55536 10754.417 1.0155907 - 153000 553.20038 -3420.2052 625.0661 -4045.2712 760.29064 17566.296 -22374.214 288.04495 73.177588 10805.147 1.0108226 - 154000 556.90684 -3402.3852 631.52113 -4033.9064 776.27306 17561.496 -22376.006 291.01958 576.27661 10913.836 1.000756 - 155000 560.63352 -3387.9858 650.6158 -4038.6016 754.02522 17582.5 -22378.834 299.81884 -340.77731 10984.596 0.9943094 - 156000 564.35885 -3425.5941 623.2073 -4048.8014 699.91972 17624.675 -22375.776 287.18837 -1285.772 10950.903 0.99736862 - 157000 568.0613 -3368.2945 643.33513 -4011.6296 748.002 17616.299 -22379.293 296.46374 609.42786 10578.667 1.0324634 - 158000 571.71323 -3407.5051 645.54721 -4053.0523 749.50891 17572.421 -22377.815 297.48312 -195.21399 10807.232 1.0106276 - 159000 575.42375 -3386.2723 636.28825 -4022.5605 753.68152 17601.144 -22380.255 293.21638 -258.32456 10950.321 0.99742165 -SHAKE stats (type/ave/delta/count) on step 160000 - 3 1.99985 4.27772e-06 1080 - 4 328.410 0.000389628 360 - 160000 579.02957 -3340.1578 661.25704 -4001.4149 743.05802 17627.604 -22374.669 304.72257 219.87521 10736.858 1.0172517 - 161000 582.73354 -3357.6127 653.68336 -4011.296 755.70385 17607.552 -22378.255 301.23245 108.40016 10867.323 1.0050393 - 162000 586.51019 -3367.1706 637.93034 -4005.1009 791.44239 17577.38 -22377.694 293.97309 752.99953 10894.176 1.002562 - 163000 590.21974 -3348.6237 648.13343 -3996.7572 785.96353 17592.819 -22378.628 298.67491 899.36686 10811.284 1.0102488 - 164000 594.06771 -3315.168 639.11136 -3954.2793 761.46169 17653.971 -22373.382 294.51733 308.8318 11170.656 0.97774799 - 165000 597.6982 -3367.8404 660.15628 -4027.9966 777.43412 17567.436 -22377.87 304.21532 438.95893 10935.334 0.99878857 - 166000 601.34528 -3319.009 635.51691 -3954.5259 735.97772 17682.002 -22377.991 292.86092 207.87457 10687.325 1.0219664 - 167000 604.94712 -3357.9884 643.30511 -4001.2935 740.04935 17633.476 -22378.522 296.44991 -214.42404 10849.578 1.0066831 - 168000 608.69553 -3317.4665 651.62853 -3969.095 777.49164 17626.332 -22376.744 300.28553 1041.1893 10817.049 1.0097104 - 169000 612.33819 -3398.1127 653.03906 -4051.1518 713.52807 17608.709 -22378.043 300.93554 -916.16592 10897.39 1.0022663 -SHAKE stats (type/ave/delta/count) on step 170000 - 3 2.00000 6.97709e-06 1080 - 4 328.410 0.000420515 360 - 170000 615.97215 -3345.1811 653.31626 -3998.4974 760.21498 17614.739 -22376.82 301.06328 68.470402 10900.412 1.0019884 - 171000 619.69587 -3391.3243 641.72657 -4033.0509 694.44825 17648.23 -22378.938 295.72248 -843.30121 10608.831 1.0295278 - 172000 623.41431 -3416.633 622.28879 -4038.9218 753.14614 17580.839 -22376.552 286.7651 -24.885829 10836.052 1.0079397 - 173000 627.1256 -3356.1543 651.36735 -4007.5217 781.49823 17586.628 -22377.851 300.16517 578.49832 10777.046 1.0134583 - 174000 630.78794 -3354.9396 678.55716 -4033.4968 795.22659 17548.055 -22379.003 312.69487 815.4602 10799.517 1.0113495 - 175000 634.41597 -3387.4519 616.49214 -4003.944 748.43339 17621.638 -22377.125 284.09387 354.36525 10645.076 1.0260224 - 176000 638.05379 -3376.5744 616.85501 -3993.4294 790.46153 17588.69 -22375.722 284.26109 949.48556 11030.304 0.99018914 - 177000 641.67152 -3323.2433 658.4151 -3981.6584 759.90462 17629.8 -22373.769 303.41294 268.651 10911.217 1.0009962 - 178000 645.26687 -3446.9107 632.56764 -4079.4783 768.55426 17528.149 -22379.305 291.50183 -50.753923 10776.206 1.0135373 - 179000 648.92298 -3436.7046 608.01463 -4044.7192 769.20067 17562.566 -22378.934 280.18724 580.97622 10578.776 1.0324527 -SHAKE stats (type/ave/delta/count) on step 180000 - 3 2.00011 4.15297e-06 1080 - 4 328.410 0.000370853 360 - 180000 652.62728 -3459.75 623.99811 -4083.7481 794.6521 17497.239 -22379.173 287.5528 665.67571 10674.144 1.0232283 - 181000 656.2901 -3396.3369 654.15059 -4050.4875 768.05658 17551.836 -22374.316 301.44776 35.534861 10715.963 1.0192353 - 182000 659.94489 -3338.1314 711.19517 -4049.3266 789.81753 17534.068 -22377.949 327.73522 671.29786 10891.456 1.0028123 - 183000 663.60581 -3347.8967 664.85324 -4012.7499 739.30861 17620.815 -22375.99 306.37978 -230.39639 10933.848 0.99892435 - 184000 667.27942 -3337.0265 670.429 -4007.4555 756.91402 17611.699 -22379.195 308.94922 -28.53677 11051.799 0.98826322 - 185000 670.94682 -3410.2647 617.97355 -4028.2383 776.33189 17568.675 -22376.198 284.77654 422.76947 10774.037 1.0137414 - 186000 674.6304 -3371.5881 679.6005 -4051.1886 755.36041 17564.105 -22374.758 313.17566 -119.86328 10879.477 1.0039165 - 187000 678.33945 -3362.0423 664.68239 -4026.7247 734.25108 17610.885 -22375.287 306.30105 -226.84357 10878.114 1.0040423 - 188000 682.0418 -3367.25 643.75453 -4011.0045 692.20189 17673.204 -22379.528 296.65701 -1059.422 10947.412 0.99768668 - 189000 685.74172 -3386.003 631.71169 -4017.7147 746.14317 17611.568 -22379.846 291.10739 -375.42049 10999.574 0.99295544 -SHAKE stats (type/ave/delta/count) on step 190000 - 3 2.00002 3.86261e-06 1080 - 4 328.410 0.000341232 360 - 190000 689.44148 -3285.6619 671.81268 -3957.4746 752.547 17663.001 -22377.618 309.58686 307.20299 11108.51 0.98321802 - 191000 692.98528 -3329.8881 675.30674 -4005.1949 733.78295 17633.163 -22376.075 311.197 -16.698618 10808.285 1.0105291 - 192000 696.50733 -3335.1913 650.67267 -3985.8639 763.88086 17623.473 -22379.034 299.84505 279.4759 10937.246 0.99861397 - 193000 699.92375 -3337.6188 676.55948 -4014.1782 699.013 17658.86 -22377.42 311.77429 -1494.8302 11182.148 0.97674322 - 194000 702.57441 -3354.3545 641.53017 -3995.8847 695.76158 17679.794 -22375.126 295.63198 -1119.6206 11018.786 0.99122411 - 195000 706.02018 -3411.639 621.48002 -4033.1191 716.08944 17625.392 -22377.286 286.3924 -911.3457 10979.165 0.99480126 - 196000 708.90751 -3383.4621 660.30648 -4043.7686 872.24547 17454.674 -22376.681 304.28453 2136.7005 10771.767 1.013955 - 197000 711.52156 -3386.5115 670.19417 -4056.7056 760.93506 17560.566 -22380.517 308.84101 158.41168 10823.003 1.009155 - 198000 714.91284 -3450.088 614.87136 -4064.9593 726.70477 17584.682 -22379.201 283.34698 -979.39445 10865.933 1.0051679 - 199000 718.46746 -3458.7757 597.37142 -4056.1471 730.66024 17588.575 -22379.359 275.2826 -873.96941 10865.087 1.0052462 -SHAKE stats (type/ave/delta/count) on step 200000 - 3 2.00000 4.61980e-06 1080 - 4 328.410 0.000388052 360 - 200000 721.83366 -3405.1733 638.13896 -4043.3123 749.52129 17581.382 -22376.88 294.06923 -473.19151 10897.643 1.0022431 - 201000 725.20376 -3406.1486 625.43652 -4031.5851 767.78245 17572.659 -22376.275 288.21565 315.6761 10922.602 0.99995286 - 202000 728.60534 -3386.2953 621.14784 -4007.4431 721.31704 17643.213 -22374.979 286.23932 -240.09545 10706.346 1.0201507 - 203000 731.9615 -3367.8835 645.55329 -4013.4367 739.24296 17619.02 -22376.162 297.48592 -677.40847 10990.808 0.99374742 - 204000 734.72809 -3380.5454 653.07678 -4033.6222 764.29032 17576.594 -22377.798 300.95292 19.604677 10848.418 1.0067907 - 205000 738.11629 -3366.0959 638.65661 -4004.7525 760.7429 17608.603 -22379.718 294.30777 305.17262 10939.196 0.99843593 - 206000 741.11255 -3370.4903 662.21738 -4032.7077 778.76392 17559.481 -22373.163 305.16512 456.57949 10849.564 1.0066844 - 207000 743.86814 -3444.8879 633.22562 -4078.1135 765.58273 17527.909 -22376.129 291.80505 -718.20321 10955.696 0.99693229 - 208000 746.62764 -3351.3061 673.85493 -4025.161 709.30871 17637.221 -22375.617 310.52797 -474.49466 10845.197 1.0070897 - 209000 748.8693 -3352.4561 654.72366 -4007.1798 801.49463 17565.6 -22376.875 301.71184 994.65732 11125.635 0.98170458 -SHAKE stats (type/ave/delta/count) on step 210000 - 3 2.00000 3.60858e-06 1080 - 4 328.410 0.000382070 360 - 210000 751.77733 -3394.4342 632.64962 -4027.0838 767.15424 17582.474 -22381.034 291.53961 105.83741 10825.668 1.0089065 - 211000 755.16773 -3362.8409 654.8463 -4017.6872 728.52582 17625.265 -22373.935 301.76835 -493.6754 10978.425 0.99486827 - 212000 757.69052 -3367.5371 661.2783 -4028.8154 726.20083 17620.283 -22378.175 304.73237 -495.22204 10983.343 0.99442277 - 213000 759.96833 -3404.384 662.26857 -4066.6525 783.06829 17525.652 -22377.818 305.18871 424.68089 10870.716 1.0047256 - 214000 762.75509 -3358.66 658.29003 -4016.9501 796.40404 17557.488 -22374.717 303.35531 721.64567 10878.739 1.0039847 - 215000 765.87228 -3307.4041 648.28962 -3955.6937 761.05722 17656.989 -22376.547 298.74689 402.19829 11142.153 0.98024918 - 216000 768.98738 -3400.3687 632.33788 -4032.7065 783.32489 17556.01 -22375.19 291.39595 1280.0655 10608 1.0296085 - 217000 772.36656 -3399.9266 635.21743 -4035.1441 781.83152 17554.846 -22373.976 292.72292 582.08478 10878.152 1.0040388 - 218000 775.96672 -3336.5376 647.15269 -3983.6903 775.92498 17614.83 -22378.937 298.22296 693.57426 10771.98 1.013935 - 219000 779.46205 -3397.8912 651.984 -4049.8751 786.78411 17537.885 -22377.551 300.44934 211.91162 10755.545 1.0154843 -SHAKE stats (type/ave/delta/count) on step 220000 - 3 2.00004 7.04245e-06 1080 - 4 328.410 0.000511745 360 - 220000 782.9801 -3368.2247 679.38096 -4047.6057 776.67626 17549.65 -22376.303 313.0745 670.09931 10751.072 1.0159068 - 221000 786.42958 -3389.6342 647.82571 -4037.4599 743.85826 17594.99 -22380.191 298.53311 310.82898 10729.662 1.0179339 - 222000 789.92525 -3377.6173 664.34281 -4041.9602 763.32466 17566.856 -22375.513 306.14457 434.23705 10666.302 1.0239807 - 223000 793.4642 -3411.4704 649.69462 -4061.165 760.94528 17552.661 -22379.246 299.39434 -661.84452 11021.87 0.99094677 - 224000 797.01546 -3361.6114 649.05642 -4010.6678 718.52851 17647.84 -22379.293 299.10025 -1063.5649 11149.537 0.97960006 - 225000 800.58172 -3380.5202 655.87651 -4036.3968 744.97225 17592.598 -22378.252 302.2431 21.775209 10761.375 1.0149341 - 226000 804.10539 -3360.6203 662.02242 -4022.6427 715.0826 17633.31 -22373.463 305.07528 -1230.9479 11070.804 0.98656676 - 227000 807.69821 -3439.437 642.16329 -4081.6003 808.94983 17483.148 -22376.04 295.92373 192.24205 11004.264 0.99253222 - 228000 811.24065 -3363.2147 651.74362 -4014.9583 765.4419 17589.005 -22374.256 300.33857 558.32931 10926.161 0.99962715 - 229000 814.79956 -3432.681 619.4506 -4052.1316 748.32752 17573.483 -22376.744 285.4572 -319.05084 10979.347 0.99478473 -SHAKE stats (type/ave/delta/count) on step 230000 - 3 2.00013 3.92954e-06 1080 - 4 328.410 0.000433522 360 - 230000 818.30767 -3435.5313 590.48376 -4026.015 741.14544 17607.886 -22377.157 272.10861 -266.62033 10739.351 1.0170155 - 231000 821.80273 -3367.7499 641.9471 -4009.697 749.81378 17615.741 -22377.82 295.8241 119.80785 10838.827 1.0076816 - 232000 825.30766 -3371.0482 650.26371 -4021.3119 857.91812 17495.975 -22378.632 299.65659 2298.5178 10922.277 0.99998257 - 233000 828.80497 -3427.4111 619.39964 -4046.8108 776.47989 17549.396 -22376.82 285.43371 156.03247 10848.441 1.0067886 - 234000 832.33965 -3344.3935 692.31604 -4036.7096 859.18482 17472.124 -22370.481 319.03528 1865.7103 10877.027 1.0041427 - 235000 835.82589 -3395.8106 626.00359 -4021.8142 738.9671 17609.331 -22376.494 288.47697 -399.81497 10809.384 1.0104264 - 236000 839.32159 -3364.1167 651.7602 -4015.8769 746.01713 17610.527 -22377 300.34621 403.74026 10721.742 1.0186859 - 237000 842.80748 -3370.6517 669.2116 -4039.8633 775.53929 17558.799 -22377.949 308.38822 628.17268 10739.251 1.017025 - 238000 846.2729 -3361.5653 641.31852 -4002.8838 803.71026 17567.158 -22376.928 295.53444 1122.92 10852.417 1.0064197 - 239000 849.90809 -3348.7369 665.28117 -4014.018 761.11044 17599.389 -22378.539 306.57699 273.89534 10771.018 1.0140255 -SHAKE stats (type/ave/delta/count) on step 240000 - 3 2.00014 4.97195e-06 1080 - 4 328.410 0.000691942 360 - 240000 853.57069 -3397.2707 653.32219 -4050.5929 796.22058 17527.862 -22378.746 301.06601 994.9487 10757.654 1.0152852 - 241000 857.21367 -3419.0136 654.24962 -4073.2632 722.85864 17578.498 -22377.646 301.49339 -952.6091 10724.138 1.0184583 - 242000 860.83165 -3292.0021 694.99014 -3986.9922 723.46451 17656.617 -22372.087 320.26757 -85.678368 10674.766 1.0231687 - 243000 864.4471 -3359.6676 644.79455 -4004.4621 718.05921 17649.07 -22374.9 297.13628 -479.03857 10917.674 1.0004042 - 244000 868.03626 -3387.7892 644.35503 -4032.1442 772.44802 17567.873 -22376.018 296.93374 500.93395 10644.86 1.0260433 - 245000 871.67927 -3401.6841 622.81905 -4024.5031 725.39395 17622.638 -22376.587 287.00945 -589.85257 10748.166 1.0161814 - 246000 875.34593 -3365.3862 686.40162 -4051.7879 791.40524 17530.357 -22378.94 316.30978 785.78022 10822.258 1.0092244 - 247000 879.09694 -3358.5968 662.13539 -4020.7322 711.71143 17642.435 -22379.255 305.12734 -869.17535 10861.101 1.0056151 - 248000 882.80982 -3293.2133 686.79621 -3980.0095 697.5132 17693.684 -22376.682 316.49162 -442.717 10794.139 1.0118534 - 249000 886.55199 -3397.0061 616.39201 -4013.3981 784.99757 17573.227 -22375.681 284.04773 1004.6421 10737.007 1.0172376 -SHAKE stats (type/ave/delta/count) on step 250000 - 3 1.99987 9.95189e-06 1080 - 4 328.410 0.000791157 360 - 250000 890.02338 -3313.4103 679.74155 -3993.1518 721.95618 17661.029 -22378.994 313.24066 -323.74424 10916.533 1.0005087 - 251000 893.54341 -3382.093 669.95681 -4052.0498 762.23641 17558.133 -22376.139 308.73163 183.74221 10623.976 1.0280601 - 252000 897.2484 -3394.0593 674.23031 -4068.2896 767.92805 17537.352 -22378.888 310.70096 77.097898 10647.461 1.0257926 - 253000 900.92535 -3386.3888 637.4484 -4023.8372 755.72554 17595.128 -22377.913 293.751 -97.360045 10906.205 1.0014563 - 254000 904.59329 -3373.8984 629.81738 -4003.7158 765.10311 17607.534 -22380.096 290.23445 42.542287 11095.156 0.98440133 - 255000 908.19548 -3390.2347 638.97093 -4029.2056 778.18364 17568.133 -22378.838 294.45262 340.75928 10759.78 1.0150846 - 256000 911.90315 -3306.8296 661.70239 -3968.532 747.42801 17655.494 -22374.809 304.9278 645.15799 10712.06 1.0196066 - 257000 915.5485 -3396.721 648.26897 -4044.99 790.83613 17535.097 -22376.469 298.73737 1110.5154 10613 1.0291234 - 258000 919.17035 -3361.2778 669.39032 -4030.6681 718.03316 17623.669 -22376.794 308.47058 -728.46892 11003.224 0.99262604 - 259000 922.84811 -3400.2888 675.53968 -4075.8285 769.93996 17530.907 -22380.479 311.30434 113.61692 10828.973 1.0085986 -SHAKE stats (type/ave/delta/count) on step 260000 - 3 1.99989 4.16809e-06 1080 - 4 328.410 0.000373173 360 - 260000 926.58148 -3426.0851 642.65821 -4068.7434 777.25731 17527.185 -22377.275 296.1518 468.01925 10734.007 1.0175219 - 261000 930.29253 -3376.6886 662.15262 -4038.8412 752.57906 17581.475 -22376.102 305.13528 50.047658 10692.617 1.0214606 - 262000 933.37942 -3340.141 645.54027 -3985.6813 725.4287 17662.199 -22377.346 297.47992 -349.79675 10811.24 1.0102529 - 263000 937.08633 -3336.4993 641.22612 -3977.7254 737.31603 17659.509 -22377.487 295.49186 124.26844 10700.211 1.0207356 - 264000 940.75975 -3401.0883 644.2147 -4045.303 721.64913 17606.037 -22376.874 296.86907 -562.75682 10842.306 1.0073583 - 265000 944.39737 -3332.2229 639.67829 -3971.9012 752.22326 17647.531 -22375.419 294.77858 176.92715 11014.121 0.99164394 - 266000 947.99931 -3326.2367 684.25072 -4010.4875 720.87747 17644.067 -22378.119 315.3186 -891.27001 11018.683 0.99123338 - 267000 951.65201 -3423.0997 630.53005 -4053.6297 730.38281 17592.103 -22378.193 290.56286 -1170.5748 11068.804 0.98674497 - 268000 955.39486 -3364.2356 653.12158 -4017.3571 694.50724 17663.213 -22377.593 300.97356 -728.52863 10680.001 1.0226672 - 269000 959.13758 -3379.173 642.41127 -4021.5842 712.02877 17641.586 -22377.767 296.038 -1087.3795 11047.491 0.98864866 -SHAKE stats (type/ave/delta/count) on step 270000 - 3 2.00018 6.28217e-06 1080 - 4 328.410 0.000814487 360 - 270000 962.74577 -3352.2226 662.68657 -4014.9092 776.11446 17579.072 -22374.403 305.38133 124.51388 10959.039 0.99662813 - 271000 966.5177 -3372.2142 661.62586 -4033.8401 784.2197 17560.216 -22380.235 304.89254 711.21672 10777.322 1.0134323 - 272000 970.22177 -3370.1677 649.07565 -4019.2434 746.37478 17607.386 -22376.24 299.10911 -84.737261 10866.863 1.0050819 - 273000 973.90257 -3360.7078 646.50089 -4007.2087 766.65423 17595.43 -22375.508 297.9226 206.97491 10928.579 0.99940594 - 274000 977.48565 -3329.8649 649.32683 -3979.1917 802.29651 17592.102 -22376.606 299.22486 1196.3812 11002.953 0.99265048 - 275000 981.13079 -3363.037 645.91014 -4008.9471 700.93873 17660.561 -22378.127 297.65037 -745.00138 10717.24 1.0191138 - 276000 984.74432 -3420.2688 678.8255 -4099.0943 747.1014 17529.496 -22378.52 312.81853 -547.53402 10768.182 1.0142926 - 277000 988.38619 -3395.811 651.78603 -4047.597 799.24988 17528.18 -22379.137 300.35811 1029.4057 10805.888 1.0107533 - 278000 992.02736 -3360.2204 634.94252 -3995.1629 785.97511 17590.692 -22377.509 292.59623 740.22376 10948.071 0.99762663 - 279000 995.68993 -3370.121 654.89813 -4025.0191 771.25469 17580.95 -22379.571 301.79224 220.38787 10919.547 1.0002326 -SHAKE stats (type/ave/delta/count) on step 280000 - 3 2.00001 9.81931e-06 1080 - 4 328.410 0.00102413 360 - 280000 999.37451 -3343.7385 675.15236 -4018.8908 746.92941 17604.324 -22375.15 311.12586 298.19915 10673.286 1.0233106 - 281000 1003.1801 -3348.0065 659.28221 -4007.2887 732.56708 17632.105 -22375.072 303.81253 -346.01886 10996.373 0.99324451 - 282000 1006.9361 -3372.7338 633.43226 -4006.1661 734.42995 17631.38 -22375.965 291.90027 -359.31674 10759.314 1.0151286 - 283000 1010.6797 -3306.8379 708.88481 -4015.7227 757.32585 17602.499 -22377.924 326.67056 288.98959 10836.428 1.0079047 - 284000 1014.4083 -3391.5084 632.91415 -4024.4226 745.98719 17603.369 -22377.965 291.66151 65.192578 10732.783 1.0176379 - 285000 1018.1729 -3402.6859 645.56017 -4048.2461 736.79502 17587.697 -22375.737 297.48909 -356.11342 10746.354 1.0163528 - 286000 1021.8324 -3403.0544 639.61281 -4042.6672 752.58732 17578.248 -22377.043 294.74841 -239.50139 10941.759 0.99820207 - 287000 1025.568 -3393.5936 657.61596 -4051.2095 745.4259 17578.202 -22379.003 303.04468 -465.77853 10864.775 1.005275 - 288000 1029.3303 -3401.641 658.6776 -4060.3186 812.39625 17500.985 -22377.038 303.53391 1163.5542 10748.464 1.0161533 - 289000 1033.0049 -3419.541 629.3869 -4048.9279 783.66297 17543.418 -22378.652 290.03608 415.56404 10850.042 1.00664 -SHAKE stats (type/ave/delta/count) on step 290000 - 3 1.99994 9.12695e-06 1080 - 4 328.410 0.000994991 360 - 290000 1036.6266 -3367.0977 646.20805 -4013.3057 837.24213 17520.583 -22375.58 297.78765 1538.1653 10868.261 1.0049526 - 291000 1040.3078 -3366.5415 682.11638 -4048.6579 822.68361 17498.082 -22373.489 314.33504 1443.7383 10800.669 1.0112417 - 292000 1043.8015 -3347.083 638.70013 -3985.7831 752.59497 17629.489 -22370.688 294.32783 -171.73563 11012.421 0.99179709 - 293000 1047.3275 -3346.3997 656.37635 -4002.7761 724.54177 17645.121 -22376.071 302.47344 -459.5021 10897.121 1.002291 - 294000 1050.4596 -3380.1667 638.6045 -4018.7712 786.59694 17571.904 -22380.063 294.28376 1304.1514 10614.471 1.0289808 - 295000 1053.5246 -3307.6418 648.24806 -3955.8898 708.45716 17707.973 -22375.936 298.72773 -429.44894 11084.907 0.98531154 - 296000 1057.0097 -3416.8481 630.68795 -4047.5361 748.06823 17576.848 -22375.81 290.63563 -276.85657 10817.06 1.0097093 - 297000 1060.4543 -3335.87 659.73464 -3995.6046 727.21902 17643.61 -22370.682 304.02101 -486.7878 11033.769 0.98987815 - 298000 1063.6184 -3400.3153 674.75885 -4075.0741 816.45098 17481.826 -22377.709 310.94452 983.18274 10829.356 1.0085629 - 299000 1066.7904 -3396.9885 636.94554 -4033.9341 794.96535 17545.949 -22379.579 293.51927 883.66399 10716.315 1.0192017 -SHAKE stats (type/ave/delta/count) on step 300000 - 3 1.99973 3.78176e-06 1080 - 4 328.410 0.000352733 360 - 300000 1069.1519 -3328.0877 624.37356 -3952.4613 757.12418 17660.061 -22374.956 287.72581 628.53272 10869.968 1.0047948 - 301000 1072.6421 -3409.7493 640.41256 -4050.1619 797.71438 17524.746 -22376.932 295.11695 678.02909 10984.991 0.99427359 - 302000 1076.1591 -3404.1638 640.88923 -4045.0531 734.81238 17594.277 -22378.621 295.33661 -364.41524 10724.136 1.0184584 - 303000 1079.7796 -3389.0095 632.82572 -4021.8352 801.60874 17548.593 -22376.142 291.62076 1081.0495 10817.385 1.009679 - 304000 1083.3921 -3392.0292 619.59813 -4011.6273 712.90021 17648.41 -22377.316 285.52518 -957.60607 11184.629 0.97652656 - 305000 1086.411 -3357.8343 669.23714 -4027.0715 798.02823 17545.719 -22376.707 308.39999 911.92436 10861.381 1.0055891 - 306000 1090.1429 -3321.4422 681.03799 -4002.4802 758.14075 17613.459 -22379.172 313.83809 427.35674 10723.76 1.0184942 - 307000 1093.9487 -3378.03 646.28661 -4024.3166 766.77302 17579.852 -22378.3 297.82385 164.31575 11022.02 0.99093334 - 308000 1097.6782 -3383.3921 666.23022 -4049.6223 804.77241 17520.887 -22378.725 307.01433 1256.9123 10719.489 1.0188999 - 309000 1101.3133 -3367.8384 667.05021 -4034.8886 723.73421 17609.6 -22373.694 307.3922 -1093.8397 10859.904 1.0057259 -SHAKE stats (type/ave/delta/count) on step 310000 - 3 1.99994 8.58720e-06 1080 - 4 328.410 0.00102266 360 - 310000 1105.0333 -3438.2765 646.01765 -4084.2942 789.9833 17498.31 -22375.331 297.69991 220.48676 10742.627 1.0167054 - 311000 1108.7462 -3389.0884 658.41335 -4047.5017 768.78143 17553.541 -22373.585 303.41214 172.77626 10771.13 1.014015 - 312000 1112.597 -3343.6927 678.58957 -4022.2822 778.96953 17570.805 -22378.309 312.7098 327.25137 10885.66 1.0033463 - 313000 1116.2976 -3381.2541 664.02916 -4045.2833 707.6485 17619.339 -22376.698 306.00003 -924.68346 10753.15 1.0157105 - 314000 1120.0253 -3444.4373 615.20189 -4059.6392 756.14622 17558.462 -22376.854 283.49929 -7.4866801 10775.397 1.0136134 - 315000 1123.8199 -3410.3658 619.77647 -4030.1422 725.0371 17615.393 -22376.405 285.60737 -607.05418 10824.645 1.0090018 - 316000 1127.6954 -3354.9947 657.89182 -4012.8865 749.2538 17609.754 -22374.83 303.1718 -253.7465 10909.62 1.0011428 - 317000 1131.4241 -3405.3228 677.47266 -4082.7954 827.37562 17464.716 -22377.682 312.19511 1301.6039 10637.165 1.0267855 - 318000 1135.1263 -3384.1447 631.81092 -4015.9556 744.78355 17614.905 -22379.315 291.15312 -116.39496 10757.855 1.0152662 - 319000 1138.764 -3346.2949 631.57301 -3977.8679 706.28485 17690.676 -22377.054 291.04348 -862.09034 11120.675 0.98214245 -SHAKE stats (type/ave/delta/count) on step 320000 - 3 1.99996 5.66678e-06 1080 - 4 328.410 0.000662807 360 - 320000 1142.3977 -3434.1415 624.60721 -4058.7487 744.54 17570.993 -22379.197 287.83348 -384.59384 10771.46 1.0139839 - 321000 1146.0498 -3371.0202 678.23209 -4049.2523 759.75612 17563.046 -22376.287 312.54507 -299.38022 10998.808 0.99302457 - 322000 1149.6723 -3349.0045 659.47124 -4008.4758 734.60278 17627.71 -22377.431 303.89964 297.14966 10749.575 1.0160482 - 323000 1153.2794 -3383.4538 639.73245 -4023.1863 740.05645 17609.408 -22376.072 294.80354 -563.06267 11000.841 0.99284112 - 324000 1156.8825 -3348.6108 663.2033 -4011.8141 710.15903 17652.965 -22378.631 305.61946 -804.33044 10973.542 0.99531095 - 325000 1160.4921 -3394.366 632.01216 -4026.3782 806.92565 17539.613 -22377.615 291.24585 1392.2083 10797.813 1.0115092 - 326000 1164.1709 -3394.6014 651.00047 -4045.6019 755.52513 17568.083 -22374.323 299.99611 -235.9732 10938.807 0.99847145 - 327000 1167.8671 -3361.8069 658.11566 -4019.9226 776.50068 17578.675 -22378.17 303.27495 818.90026 10702.994 1.0204703 - 328000 1171.5598 -3373.2416 665.6491 -4038.8907 734.43403 17601.617 -22378.283 306.74654 -855.62397 11026.012 0.99057458 - 329000 1175.228 -3360.3226 665.88522 -4026.2078 758.32284 17590.75 -22378.483 306.85535 200.35987 10809.22 1.0104417 -SHAKE stats (type/ave/delta/count) on step 330000 - 3 2.00014 5.00204e-06 1080 - 4 328.410 0.000417154 360 - 330000 1178.9267 -3366.6042 658.0826 -4024.6868 758.90487 17591.992 -22377.866 303.25972 206.71836 10872.161 1.0045921 - 331000 1182.5287 -3330.11 688.68578 -4018.7957 752.19592 17605.621 -22378.934 317.36237 139.86664 10804.57 1.0108766 - 332000 1186.019 -3368.1289 635.28878 -4003.4177 771.75612 17597.281 -22376.985 292.7558 572.47262 10768.164 1.0142943 - 333000 1189.6995 -3383.7162 641.25599 -4024.9722 730.52241 17616.214 -22375.249 295.50563 -117.89835 10633.499 1.0271395 - 334000 1193.3841 -3329.656 654.78072 -3984.4367 661.57631 17723.987 -22377.596 301.73814 -1515.0502 10755.565 1.0154824 - 335000 1197.0761 -3342.998 671.96283 -4014.9608 741.43168 17617.233 -22378.397 309.65605 -235.73971 10963.013 0.9962669 - 336000 1200.735 -3425.1382 628.46141 -4053.5996 766.55908 17544.217 -22373.676 289.60959 326.16039 10672.53 1.0233831 - 337000 1204.3972 -3359.6798 638.66283 -3998.3426 716.08705 17656.336 -22376.364 294.31064 -757.59853 11183.955 0.97658534 - 338000 1208.0053 -3335.3913 658.40224 -3993.7935 747.41927 17627.812 -22374.781 303.40702 -340.48521 11092.692 0.98462003 - 339000 1211.7274 -3395.3319 633.78546 -4029.1173 680.68707 17665.751 -22379.367 292.06303 -1752.8057 10977.178 0.99498133 -SHAKE stats (type/ave/delta/count) on step 340000 - 3 1.99998 8.26960e-06 1080 - 4 328.410 0.000863398 360 - 340000 1215.3749 -3387.7079 637.90478 -4025.6127 735.0615 17610.171 -22374.174 293.96131 -549.16818 10986.369 0.99414892 - 341000 1219.049 -3353.7868 676.06219 -4029.849 705.94865 17637.432 -22377.775 311.54513 -1322.8322 11035.499 0.98972293 - 342000 1222.8567 -3309.9574 627.48293 -3937.4403 722.48576 17708.05 -22375.352 289.15868 -173.64187 10914.065 1.000735 - 343000 1226.575 -3355.7001 628.96034 -3984.6604 704.58364 17677.4 -22374.441 289.83951 -438.58756 10799.353 1.011365 - 344000 1230.2613 -3396.9243 639.66804 -4036.5924 749.00432 17588.611 -22379.012 294.77386 -120.83228 10878.98 1.0039624 - 345000 1234.1078 -3463.9323 613.98092 -4077.9132 794.34498 17498.469 -22376.347 282.93664 486.2665 10850.33 1.0066133 - 346000 1237.8092 -3456.0742 620.04655 -4076.1207 776.09179 17514.377 -22372.031 285.73183 -220.33959 10914.452 1.0006995 - 347000 1241.6159 -3415.457 664.01432 -4079.4713 800.01853 17494.209 -22376.439 305.99319 320.65256 10849.051 1.006732 - 348000 1244.9651 -3413.6875 627.9232 -4041.6107 791.79689 17536.129 -22374.878 289.36157 596.56577 10866.64 1.0051025 - 349000 1248.7112 -3365.5165 640.80821 -4006.3247 733.32459 17630.083 -22374.626 295.29928 -414.02401 10897.481 1.0022579 -SHAKE stats (type/ave/delta/count) on step 350000 - 3 1.99999 1.18060e-05 1080 - 4 328.410 0.000822245 360 - 350000 1252.4396 -3392.0286 651.57565 -4043.6043 799.57232 17529.471 -22378.586 300.26117 375.52468 11050.457 0.98838329 - 351000 1256.293 -3385.259 683.71662 -4068.9756 822.93536 17482.24 -22378.375 315.07247 1207.3135 10787.05 1.0125184 - 352000 1260.0641 -3380.555 638.69632 -4019.2513 784.44048 17569.578 -22380.397 294.32607 556.93461 10931.868 0.99910525 - 353000 1263.7928 -3419.3475 672.33458 -4091.6821 779.25659 17504.591 -22379.672 309.82736 266.39826 10729.221 1.0179758 - 354000 1267.5514 -3350.2036 680.06377 -4030.2673 771.24029 17570.106 -22376.947 313.38915 506.61527 10744.399 1.0165377 - 355000 1271.2542 -3421.5919 630.98988 -4052.5818 821.82014 17496.502 -22376.519 290.77476 1268.5913 10860.429 1.0056773 - 356000 1274.9322 -3404.8712 666.9474 -4071.8186 742.24913 17560.374 -22378.169 307.34482 -736.58435 10804.984 1.0108379 - 357000 1278.6109 -3383.9384 672.73013 -4056.6685 741.31569 17574.436 -22377.607 310.00964 -669.13845 10966.232 0.9959744 - 358000 1282.3426 -3345.7889 655.93872 -4001.7277 746.52172 17624.901 -22376.882 302.27177 -360.89805 11051.359 0.98830259 - 359000 1286.1219 -3353.3634 638.94595 -3992.3094 731.89387 17640.413 -22370.115 294.44111 132.25407 10797.289 1.0115583 -SHAKE stats (type/ave/delta/count) on step 360000 - 3 1.99993 4.35268e-06 1080 - 4 328.410 0.000432971 360 - 360000 1289.7013 -3386.5041 644.23506 -4030.7391 757.69819 17588.188 -22380.066 296.87845 -102.2375 10843.71 1.0072279 - 361000 1293.4877 -3391.135 657.07182 -4048.2068 751.44974 17573.993 -22377.4 302.79393 -670.27043 10907.584 1.0013296 - 362000 1297.1263 -3385.7803 635.99476 -4021.775 748.62203 17599.621 -22375.506 293.08113 157.58822 10825.244 1.008946 - 363000 1300.8314 -3329.295 679.23811 -4008.5331 738.78737 17624.336 -22374.615 313.00867 -62.401319 10861.572 1.0055715 - 364000 1304.543 -3343.5415 660.07104 -4003.6125 739.40426 17630.803 -22377.229 304.17604 -332.86307 10839.696 1.0076008 - 365000 1308.1368 -3284.006 688.35948 -3972.3655 788.23553 17614.908 -22380.127 317.21201 633.01324 11074.146 0.98626898 - 366000 1311.8449 -3404.462 669.80287 -4074.2648 751.0462 17550.082 -22380.844 308.66069 -233.05457 11005.978 0.99237769 - 367000 1315.6106 -3292.5052 647.32344 -3939.8287 718.60265 17713.246 -22375.823 298.30165 -604.49302 11172.253 0.97760824 - 368000 1319.3483 -3387.7924 640.50775 -4028.3001 733.90027 17608.408 -22375.412 295.16082 -753.23138 10881.978 1.0036858 - 369000 1322.9898 -3341.1624 654.34205 -3995.5045 660.04227 17718.476 -22376.205 301.53598 -1427.5266 10843.315 1.0072646 -SHAKE stats (type/ave/delta/count) on step 370000 - 3 2.00008 6.66522e-06 1080 - 4 328.410 0.000509676 360 - 370000 1326.6852 -3367.121 629.04616 -3996.1671 722.10553 17654.738 -22377.302 289.87905 160.78826 10629.008 1.0275735 - 371000 1330.5463 -3438.2257 631.98429 -4070.21 744.48586 17558.803 -22377.766 291.23301 -733.49916 10842.727 1.0073192 - 372000 1334.357 -3331.2214 629.81334 -3961.0348 740.81747 17666.669 -22372.991 290.23259 -200.82474 11092.005 0.98468103 - 373000 1338.0395 -3380.3145 627.53675 -4007.8512 739.23584 17625.928 -22378.085 289.18348 -266.89617 10999.604 0.99295276 - 374000 1341.8239 -3339.3223 685.01461 -4024.3369 743.4891 17604.884 -22376.023 315.67061 -0.58342662 10768.371 1.0142748 - 375000 1345.5883 -3367.7591 655.41901 -4023.1781 748.41853 17603.479 -22378.827 302.03227 122.51571 10605.476 1.0298535 - 376000 1349.1703 -3358.0955 648.05296 -4006.1484 686.21083 17678.671 -22374.518 298.63783 -1217.8385 11000.815 0.99284345 - 377000 1352.7015 -3355.1859 656.27081 -4011.4567 777.13115 17582.07 -22374.623 302.4248 714.91603 10813.837 1.0100103 - 378000 1356.2234 -3430.0539 646.8143 -4076.8682 816.10637 17477.751 -22376.223 298.06702 808.26411 10804.622 1.0108718 - 379000 1359.8249 -3365.6342 662.6138 -4028.248 809.57018 17537.194 -22378.124 305.3478 1186.5217 10810.602 1.0103126 -SHAKE stats (type/ave/delta/count) on step 380000 - 3 1.99973 5.45262e-06 1080 - 4 328.410 0.000931662 360 - 380000 1363.4066 -3327.0423 682.51863 -4009.561 725.87713 17634.834 -22375.143 314.52041 -632.61699 10872.641 1.0045477 - 381000 1367.0125 -3365.6536 651.59969 -4017.2533 760.54888 17591.346 -22374.933 300.27224 -191.00926 11014.83 0.99158019 - 382000 1370.5197 -3390.0868 656.9356 -4047.0224 756.52238 17569.869 -22377.758 302.73116 -374.95307 11013.149 0.99173149 - 383000 1374.1546 -3334.558 635.60974 -3970.1677 756.53603 17644.135 -22375.271 292.9037 280.76366 10986.299 0.99415523 - 384000 1377.7422 -3395.8198 636.48946 -4032.3093 801.9906 17536.289 -22376.525 293.3091 1099.1626 10720.809 1.0187745 - 385000 1381.3076 -3392.6112 646.22256 -4038.8337 786.55671 17546.459 -22375.493 297.79434 452.85967 10915.942 1.0005629 - 386000 1384.8749 -3439.2417 642.08391 -4081.3256 810.62801 17478.763 -22374.717 295.88715 380.40511 11082.213 0.9855511 - 387000 1388.4303 -3387.4962 657.82627 -4045.3225 808.56836 17520.375 -22378.77 303.14159 947.2406 10838.825 1.0076818 - 388000 1392.0823 -3404.533 642.69806 -4047.231 750.39198 17578.522 -22378.484 296.17017 -325.25695 10924.656 0.99976481 - 389000 1395.6779 -3313.7458 656.84103 -3970.5869 736.52895 17663.699 -22374.075 302.68757 -175.20906 11018.493 0.99125053 -SHAKE stats (type/ave/delta/count) on step 390000 - 3 2.00026 6.93021e-06 1080 - 4 328.410 0.000706160 360 - 390000 1399.318 -3383.2072 658.64101 -4041.8482 761.92862 17567.518 -22375.337 303.51705 84.273829 10960.199 0.99652265 - 391000 1403.0191 -3355.8211 654.85958 -4010.6806 799.24022 17560.028 -22375.126 301.77448 1108.0593 10817.252 1.0096915 - 392000 1406.6842 -3422.5386 615.53104 -4038.0696 750.73065 17588.365 -22380.072 283.65097 -157.30951 10699.212 1.0208309 - 393000 1410.3344 -3359.8832 671.83111 -4031.7143 777.9894 17560.118 -22373.062 309.59535 586.19359 10675.053 1.0231412 - 394000 1414.0464 -3404.5006 644.78385 -4049.2844 781.82275 17542.633 -22378.223 297.13135 642.2046 10756.74 1.0153715 - 395000 1417.7187 -3446.7015 601.67609 -4048.3776 752.63767 17573.889 -22378.826 277.26629 334.27702 10618.706 1.0285704 - 396000 1421.3589 -3413.1875 648.56516 -4061.7527 737.874 17577.993 -22380.885 298.87386 -571.05176 10774.982 1.0136524 - 397000 1425.0851 -3389.7107 621.47504 -4011.1858 726.5777 17637.491 -22378.406 286.39011 -282.02464 10821.165 1.0093263 - 398000 1428.7457 -3451.941 636.96871 -4088.9097 713.49592 17569.486 -22374.73 293.52995 -1166.0488 10721.817 1.0186787 - 399000 1432.4277 -3443.5063 599.65967 -4043.1659 754.80236 17578.36 -22379.613 276.33708 -32.560485 10683.791 1.0223044 -SHAKE stats (type/ave/delta/count) on step 400000 - 3 2.00004 8.91356e-06 1080 - 4 328.410 0.000721895 360 - 400000 1436.1059 -3244.5729 693.24237 -3937.8153 751.26165 17681.794 -22373.828 319.46215 444.27869 11031.41 0.99008982 - 401000 1439.7249 -3339.9772 639.00747 -3978.9846 724.03054 17670.408 -22377.238 294.46946 -369.31855 11036.909 0.98959657 - 402000 1443.3517 -3372.467 645.47183 -4017.9388 739.63594 17615.244 -22375.132 297.44838 8.5719351 10590.187 1.0313403 - 403000 1446.9715 -3384.1824 639.79772 -4023.9801 746.2715 17604.789 -22378.366 294.83362 -521.75698 10952.876 0.99718891 - 404000 1450.5087 -3340.6554 680.20449 -4020.8599 777.41673 17574.607 -22376.567 313.454 609.55748 10831.03 1.008407 - 405000 1452.9692 -3363.2657 661.47885 -4024.7446 719.7203 17633.64 -22381.314 304.82479 -336.86551 10710.976 1.0197097 - 406000 1456.0248 -3376.2855 661.32684 -4037.6123 788.67473 17546.593 -22377.756 304.75474 513.0202 10861.322 1.0055946 - 407000 1459.2202 -3390.6104 619.89907 -4010.5095 808.64161 17552.992 -22376.767 285.66386 991.22771 10930 0.99927601 - 408000 1462.84 -3327.5934 682.04332 -4009.6367 721.34068 17642.016 -22376.846 314.30137 -750.73059 11006.143 0.99236277 - 409000 1466.5039 -3302.7056 659.38268 -3962.0883 705.07437 17701.394 -22374.607 303.85882 -801.68706 11109.302 0.98314791 -SHAKE stats (type/ave/delta/count) on step 410000 - 3 1.99987 4.53147e-06 1080 - 4 328.410 0.000551144 360 - 410000 1470.1061 -3382.7446 669.50018 -4052.2447 811.22872 17510.691 -22378.301 308.5212 983.10736 10652.817 1.0252768 - 411000 1473.7525 -3370.5978 636.30849 -4006.9063 756.37784 17608.009 -22374.542 293.2257 -35.43125 11032.407 0.99000037 - 412000 1477.3837 -3396.2804 670.35731 -4066.6378 790.11474 17516.597 -22378.681 308.91619 745.9137 10640.108 1.0265015 - 413000 1481.0764 -3420.3186 654.03553 -4074.3541 742.38767 17558.045 -22378.89 301.39473 9.0621858 10667.024 1.0239114 - 414000 1484.7257 -3368.7494 666.13843 -4034.8879 764.06773 17572.216 -22375.476 306.97203 -197.26982 10888.596 1.0030757 - 415000 1488.3699 -3355.2872 647.38843 -4002.6756 808.12629 17566.743 -22379.956 298.33159 1333.8319 10786.136 1.0126043 - 416000 1491.9868 -3389.915 638.20584 -4028.1209 793.17605 17552.511 -22377.625 294.10005 628.3776 10907.708 1.0013182 - 417000 1495.6441 -3335.3092 682.26502 -4017.5742 805.87317 17554.409 -22379.839 314.40354 1122.951 10858.454 1.0058602 - 418000 1499.291 -3385.8147 675.2041 -4061.0188 793.93423 17521.113 -22379.24 311.1497 340.42963 10935.125 0.99880765 - 419000 1502.9422 -3415.4676 646.61384 -4062.0814 777.13232 17534.418 -22377.467 297.97465 6.8832486 10940.077 0.99835557 -SHAKE stats (type/ave/delta/count) on step 420000 - 3 2.00021 3.46550e-06 1080 - 4 328.410 0.000433313 360 - 420000 1505.4679 -3326.1471 675.16239 -4001.3095 707.2225 17663.26 -22375.051 311.13048 -638.3298 10781.193 1.0130685 - 421000 1508.7335 -3403.1478 662.38047 -4065.5283 783.63902 17527.134 -22380.024 305.24028 213.17019 10909.841 1.0011225 - 422000 1512.3601 -3322.1895 658.14895 -3980.3384 739.14655 17651.025 -22375.798 303.29029 27.159311 10857.21 1.0059755 - 423000 1516.0454 -3416.1902 653.93118 -4070.1214 750.45542 17547.474 -22373.437 301.34665 -434.49967 10807.111 1.0106389 - 424000 1519.757 -3373.2332 641.16056 -4014.3937 707.27453 17647.942 -22374.679 295.46165 -1232.2424 10992.677 0.99357846 - 425000 1523.4703 -3355.5546 676.90122 -4032.4558 784.44788 17555.028 -22374.612 311.93177 617.03986 10853.123 1.0063543 - 426000 1527.1803 -3347.9542 685.55657 -4033.5108 786.79352 17554.015 -22378.058 315.92036 1217.6392 10677.125 1.0229426 - 427000 1530.9393 -3326.5145 669.90844 -3996.4229 778.31836 17593.845 -22374.821 308.70934 1179.1485 10607.949 1.0296134 - 428000 1534.6694 -3408.7559 620.64737 -4029.4032 776.87318 17565.233 -22377.986 286.00869 284.9222 10857.714 1.0059288 - 429000 1538.346 -3387.9685 619.10304 -4007.0715 704.47971 17660.049 -22375.312 285.29703 -1000.738 10851.382 1.0065157 -SHAKE stats (type/ave/delta/count) on step 430000 - 3 2.00013 6.37527e-06 1080 - 4 328.410 0.000423286 360 - 430000 1542.0459 -3368.8865 675.59749 -4044.484 770.82356 17556.599 -22376.775 311.33098 533.5877 10774.471 1.0137005 - 431000 1545.6732 -3366.5006 664.82433 -4031.3249 777.55309 17565.704 -22376.85 306.36646 517.32547 10810.1 1.0103594 - 432000 1549.3379 -3313.5291 677.14931 -3990.6784 750.16531 17630.718 -22374.617 312.0461 20.401301 10830.504 1.008456 - 433000 1552.984 -3301.0268 682.03198 -3983.0588 745.22166 17644.596 -22375.866 314.29615 -232.4429 11081.028 0.98565642 - 434000 1555.9483 -3362.0639 658.52128 -4020.5852 758.80852 17591.18 -22373.706 303.46187 425.13899 10790.437 1.0122006 - 435000 1559.5035 -3431.4358 613.95548 -4045.3913 760.47674 17571.02 -22379.453 282.92492 36.397153 10905.441 1.0015264 - 436000 1562.9888 -3385.6983 646.01834 -4031.7166 773.04484 17569.924 -22377.222 297.70023 206.66662 10882.321 1.0036542 - 437000 1566.5584 -3442.9568 631.1857 -4074.1425 713.07524 17590.263 -22379.621 290.865 -994.94846 10790.412 1.0122029 - 438000 1570.1048 -3410.152 654.85748 -4065.0095 743.68002 17565.094 -22376.93 301.77351 23.15768 10799.071 1.0113914 - 439000 1573.6364 -3363.2269 653.77206 -4016.9989 775.08063 17581.74 -22376.878 301.27332 544.92736 10857.354 1.0059621 -SHAKE stats (type/ave/delta/count) on step 440000 - 3 1.99994 6.04020e-06 1080 - 4 328.410 0.000458561 360 - 440000 1577.2505 -3373.379 657.00331 -4030.3823 736.40123 17609.931 -22379.568 302.76236 -560.1563 10780.036 1.0131772 - 441000 1580.9313 -3398.3567 636.00543 -4034.3621 729.0193 17611.066 -22376.138 293.08605 -569.84965 10859.854 1.0057306 - 442000 1584.5374 -3363.7445 635.68942 -3999.4339 742.36227 17626.593 -22373.247 292.94042 -34.734942 10889.939 1.002952 - 443000 1588.1881 -3345.3533 648.65932 -3994.0126 728.50979 17650.365 -22376.465 298.91725 -905.39196 11270.52 0.96908454 - 444000 1591.7802 -3352.0444 641.64391 -3993.6883 711.07197 17668.88 -22377.408 295.68439 -656.82978 10778.681 1.0133046 - 445000 1595.3836 -3420.1866 637.8459 -4058.0325 792.42633 17524.885 -22378.259 293.93418 764.54427 10656.417 1.0249305 - 446000 1599.0274 -3300.25 673.89798 -3974.148 700.85382 17699.073 -22377.735 310.54781 -658.67647 11012.809 0.99176208 - 447000 1602.7107 -3383.6577 664.87032 -4048.528 700.45993 17625.019 -22377.876 306.38766 -1275.1164 10803.661 1.0109616 - 448000 1606.3261 -3406.0503 646.88819 -4052.9385 704.83712 17614.457 -22375.323 298.10107 -1111.0069 10874.904 1.0043387 - 449000 1609.9992 -3362.0406 632.72219 -3994.7627 772.75574 17604.169 -22375.722 291.57305 850.81249 10806.895 1.0106591 -SHAKE stats (type/ave/delta/count) on step 450000 - 3 2.00027 1.34315e-05 1080 - 4 328.410 0.00102992 360 - 450000 1613.696 -3341.9853 652.91056 -3994.8958 701.07327 17679.457 -22378.469 300.87632 -860.17837 10825.633 1.0089098 - 451000 1617.37 -3395.7632 633.43765 -4029.2009 733.85505 17609.046 -22375.141 291.90276 -215.92082 10670.624 1.0235659 - 452000 1621.0195 -3385.5604 643.0302 -4028.5906 761.09985 17583.317 -22378.701 296.32322 258.33473 10762.932 1.0147873 - 453000 1624.6748 -3409.2877 665.8657 -4075.1534 745.11649 17553.273 -22377.512 306.84635 -271.50844 10705.446 1.0202365 - 454000 1628.4212 -3362.3226 648.19985 -4010.5224 798.12498 17563.528 -22378.25 298.70552 1034.3322 10822.796 1.0091743 - 455000 1631.6904 -3411.908 657.75098 -4069.659 804.32236 17502.575 -22379.818 303.1069 663.60361 10918.175 1.0003583 - 456000 1635.0015 -3437.675 624.82336 -4062.4983 825.34152 17486.978 -22378.003 287.93309 1139.9128 10716.597 1.0191749 - 457000 1638.7091 -3414.8552 649.92664 -4064.7818 773.45899 17534.274 -22376.457 299.50126 -9.4348029 10885.287 1.0033807 - 458000 1642.3369 -3349.8924 639.42939 -3989.3218 713.71469 17669.505 -22377.261 294.66389 -803.3725 10775.277 1.0136247 - 459000 1646.0018 -3415.0102 668.88252 -4083.8928 722.2355 17566.874 -22377.978 308.23657 -1141.3983 10938.442 0.99850484 -SHAKE stats (type/ave/delta/count) on step 460000 - 3 2.00009 5.97895e-06 1080 - 4 328.410 0.000521429 360 - 460000 1649.6454 -3395.9801 656.88024 -4052.8604 730.54968 17588.073 -22375.689 302.70564 -675.03225 10736.526 1.0172832 - 461000 1653.2641 -3402.7866 658.73849 -4061.5251 765.2577 17547.097 -22377.85 303.56197 57.881575 10731.604 1.0177497 - 462000 1656.8943 -3372.8588 628.66907 -4001.5279 733.77751 17639.559 -22377.762 289.70528 -162.25009 10834.762 1.0080597 - 463000 1660.5339 -3309.1007 684.73763 -3993.8383 678.83741 17699.488 -22376.566 315.54297 -1063.7042 10955.838 0.9969193 - 464000 1664.2054 -3297.286 652.04453 -3949.3306 727.28958 17695.872 -22376.687 300.47724 205.75869 10923.651 0.99985683 - 465000 1667.8436 -3401.952 639.40044 -4041.3524 726.76695 17604.25 -22375.044 294.65055 -996.17702 11033.528 0.98989975 - 466000 1671.4132 -3347.4458 667.75952 -4015.2053 740.5005 17621.554 -22382.177 307.71907 41.745769 10778.044 1.0133645 - 467000 1675.0798 -3381.7091 650.35822 -4032.0674 747.53314 17593.081 -22378.454 299.70015 65.3386 10793.909 1.011875 - 468000 1678.742 -3408.775 675.31192 -4084.0869 777.72929 17513.308 -22377.597 311.19939 464.12227 10475.802 1.0426015 - 469000 1682.4479 -3379.4444 633.00977 -4012.4542 734.44827 17629.428 -22379.066 291.70558 9.5777792 10826.843 1.008797 -SHAKE stats (type/ave/delta/count) on step 470000 - 3 2.00001 7.20920e-06 1080 - 4 328.410 0.000695135 360 - 470000 1686.0915 -3419.1879 633.7132 -4052.9011 787.52431 17531.523 -22376.204 292.02973 562.59068 10796.037 1.0116756 - 471000 1689.7293 -3411.5583 658.45113 -4070.0094 816.32755 17485.223 -22376.134 303.42954 941.0323 10680.764 1.0225941 - 472000 1693.3866 -3409.1438 639.37875 -4048.5226 762.41018 17564.724 -22378.638 294.64055 61.894004 10692.02 1.0215176 - 473000 1697.0951 -3396.8248 666.018 -4062.8428 771.40962 17536.237 -22376.046 306.91653 31.357996 10972.979 0.99536206 - 474000 1700.753 -3436.8395 609.66546 -4046.5049 766.76769 17551.864 -22371.574 280.94798 333.24379 10803.608 1.0109666 - 475000 1704.4057 -3256.8232 698.73748 -3955.5606 794.45432 17616.999 -22373.531 321.99443 1245.5282 10869.806 1.0048098 - 476000 1708.0292 -3290.9286 671.98729 -3962.9159 668.34352 17736.616 -22376.07 309.66732 -1459.9138 11079.219 0.98581736 - 477000 1711.6941 -3311.6876 680.15221 -3991.8399 788.52715 17591.916 -22378.659 313.42991 749.12978 11152.77 0.97931609 - 478000 1715.443 -3345.1408 638.14371 -3983.2845 738.01255 17649.621 -22376.435 294.07142 -256.16607 10951.226 0.9973392 - 479000 1719.1229 -3379.7313 660.48192 -4040.2132 786.59375 17545.324 -22375.546 304.36538 713.0725 10694.048 1.0213239 -SHAKE stats (type/ave/delta/count) on step 480000 - 3 1.99998 7.16972e-06 1080 - 4 328.410 0.000710345 360 - 480000 1722.8387 -3354.6379 638.9122 -3993.5501 707.43016 17672.631 -22376.698 294.42556 -659.71677 10872.681 1.004544 - 481000 1726.5628 -3327.504 653.98101 -3981.485 702.10176 17687.578 -22376.556 301.36961 -55.095638 10650.945 1.025457 - 482000 1730.3894 -3362.8794 656.75917 -4019.6386 750.43845 17603.184 -22376.841 302.64985 -102.75365 10973.986 0.99527069 - 483000 1734.0409 -3370.0888 662.66098 -4032.7498 781.33763 17558.238 -22375.636 305.36954 554.4235 10790.206 1.0122222 - 484000 1737.6619 -3392.0579 642.14442 -4034.2024 788.2725 17550.892 -22377.851 295.91504 628.48966 10762.896 1.0147907 - 485000 1741.3653 -3373.5193 692.44346 -4065.9628 759.52502 17547.913 -22377.301 319.094 -28.180076 10760.543 1.0150126 - 486000 1745.0338 -3370.5364 629.1593 -3999.6957 728.52847 17644.535 -22376.07 289.93119 -278.30944 10826.121 1.0088643 - 487000 1748.597 -3331.7213 672.67655 -4004.3978 717.02042 17651.814 -22377.19 309.98495 -464.99937 10669.852 1.0236399 - 488000 1752.0741 -3413.4935 630.42019 -4043.9137 785.55635 17546.119 -22378.797 290.51224 748.2248 10706.557 1.0201307 - 489000 1755.3519 -3455.4556 615.4612 -4070.9168 775.33477 17526.65 -22378.875 283.61879 305.57092 10762.213 1.0148551 -SHAKE stats (type/ave/delta/count) on step 490000 - 3 2.00024 1.40953e-05 1080 - 4 328.410 0.000996094 360 - 490000 1759.0183 -3365.3636 653.38175 -4018.7454 722.51744 17633.479 -22378.504 301.09346 -575.77127 10858.566 1.0058499 - 491000 1762.6665 -3421.8144 631.34646 -4053.1609 743.15189 17574.546 -22375.197 290.93908 -729.96717 10783.864 1.0128176 - 492000 1766.3577 -3392.0924 636.33045 -4028.4228 748.92018 17591.597 -22375.049 293.23582 43.947674 10747.834 1.0162129 - 493000 1770.1369 -3408.587 656.91551 -4065.5025 807.02305 17500.218 -22376.739 302.7219 1063.854 10880.354 1.0038356 - 494000 1773.7251 -3345.9385 652.20407 -3998.1426 768.26922 17607.582 -22377.056 300.55076 769.35123 10703.294 1.0204417 - 495000 1776.6732 -3350.4965 667.56363 -4018.0602 762.31652 17593.716 -22379.909 307.6288 -388.5013 11113.428 0.9827829 - 496000 1779.9158 -3382.1325 660.72608 -4042.8586 759.50327 17572.648 -22378.972 304.4779 420.70658 10763.99 1.0146876 - 497000 1783.5246 -3337.066 648.46448 -3985.5305 720.17772 17666.551 -22377.08 298.82747 -80.967716 10960.722 0.9964751 - 498000 1787.0795 -3351.4827 658.41441 -4009.8971 737.90477 17622.88 -22375.661 303.41262 -701.52727 11028.177 0.99038012 - 499000 1790.651 -3413.3368 655.27786 -4068.6147 748.60307 17560.232 -22380.54 301.96723 13.819349 10568.079 1.0334978 -SHAKE stats (type/ave/delta/count) on step 500000 - 3 1.99982 6.08092e-06 1080 - 4 328.410 0.000534295 360 - 500000 1794.306 -3351.9208 661.27889 -4013.1997 703.01531 17655.198 -22376.569 304.73264 -992.54466 10964.952 0.99609067 -Loop time of 1794.31 on 12 procs for 500000 steps with 1089 atoms + 0 0 -3429.7922 650.20138 -4079.9936 778.52437 14663.799 -19526.253 299.62787 652.44739 10639.538 1.0265565 + 1000 2.7291422 -3450.6489 627.65424 -4078.3032 773.09784 14672.144 -19527.38 289.23762 59.67731 10639.538 1.0265565 + 2000 5.1716057 -3411.1345 620.56028 -4031.6948 809.89478 14683.189 -19527.769 285.96856 1462.7183 10639.538 1.0265565 + 3000 7.968929 -3427.5817 620.61297 -4048.1947 743.70039 14728.628 -19524.873 285.99284 -169.8359 10639.538 1.0265565 + 4000 10.834602 -3403.2917 623.25508 -4026.5468 767.68486 14725.525 -19524.184 287.21039 326.00696 10639.538 1.0265565 + 5000 13.693019 -3398.6065 636.38865 -4034.9951 759.72668 14726.811 -19524.365 293.26264 339.02075 10639.538 1.0265565 + 6000 16.533551 -3350.3057 652.78337 -4003.0891 764.35861 14751.967 -19524.454 300.81771 924.9462 10639.538 1.0265565 + 7000 19.253912 -3404.2832 670.21174 -4074.495 797.68565 14650.122 -19526.546 308.84911 533.3195 10639.538 1.0265565 + 8000 21.98252 -3371.3579 633.26103 -4004.6189 765.53416 14754.118 -19528.868 291.82136 700.42144 10639.538 1.0265565 + 9000 24.761323 -3363.913 657.76407 -4021.6771 762.55784 14736.432 -19524.862 303.11293 758.26965 10639.538 1.0265565 + 10000 27.510869 -3401.5672 649.32487 -4050.8921 803.02799 14667.781 -19525.977 299.22395 843.31476 10639.538 1.0265565 + 11000 30.308727 -3347.4148 659.3343 -4006.7491 728.76885 14786.68 -19525.337 303.83653 -348.62865 10639.538 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1.0265565 + 407000 1050.6625 -3416.0833 632.70743 -4048.7907 763.10952 14708.391 -19525.378 291.56625 298.17646 10639.538 1.0265565 + 408000 1053.363 -3397.7398 642.36965 -4040.1094 796.14734 14678.124 -19523.738 296.01883 584.6061 10639.538 1.0265565 + 409000 1056.0252 -3373.4543 660.44725 -4033.9016 765.03841 14719.778 -19524.197 304.3494 383.06454 10639.538 1.0265565 + 410000 1058.6634 -3371.388 662.90244 -4034.2904 715.27821 14771.663 -19526.361 305.48081 -531.08976 10639.538 1.0265565 + 411000 1061.2343 -3382.0764 641.31642 -4023.3928 827.49184 14664.473 -19524.281 295.53347 1429.9096 10639.538 1.0265565 + 412000 1063.7346 -3363.9691 653.24152 -4017.2106 754.06091 14745.745 -19525.295 301.02884 241.18265 10639.538 1.0265565 + 413000 1066.4765 -3368.2354 673.54653 -4041.7819 778.38546 14697.511 -19525.072 310.38586 453.32387 10639.538 1.0265565 + 414000 1069.1814 -3376.8853 666.55152 -4043.4368 807.98094 14662.964 -19523.228 307.16239 771.01373 10639.538 1.0265565 + 415000 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1713.0793 10639.538 1.0265565 + 440000 1139.2122 -3344.1666 695.15508 -4039.3216 789.50763 14683.436 -19522.584 320.34358 491.54379 10639.538 1.0265565 + 441000 1141.9081 -3417.9231 641.60014 -4059.5233 806.55285 14651.362 -19526.021 295.66422 939.64912 10639.538 1.0265565 + 442000 1144.6 -3446.1327 636.49174 -4082.6245 792.0784 14644.523 -19527.53 293.31015 506.78058 10639.538 1.0265565 + 443000 1147.3392 -3396.1692 646.63243 -4042.8016 807.0005 14664.405 -19525.85 297.98321 711.72688 10639.538 1.0265565 + 444000 1150.0416 -3373.8351 609.61476 -3983.4499 740.48867 14790.111 -19522.324 280.92461 259.07514 10639.538 1.0265565 + 445000 1152.7643 -3347.1891 647.47174 -3994.6609 783.57539 14736.433 -19521.874 298.36999 1450.9714 10639.538 1.0265565 + 446000 1155.561 -3392.2469 642.7116 -4034.9585 756.399 14727.086 -19526.719 296.17641 200.76955 10639.538 1.0265565 + 447000 1158.2128 -3348.8878 655.05589 -4003.9437 743.1077 14770.165 -19525.025 301.86494 -239.11573 10639.538 1.0265565 + 448000 1160.874 -3335.4692 666.53426 -4002.0035 790.85318 14724.899 -19525.283 307.15444 1186.6618 10639.538 1.0265565 + 449000 1162.5445 -3369.5072 633.21684 -4002.724 769.22089 14743.106 -19524.679 291.801 539.24792 10639.538 1.0265565 + 450000 1164.2084 -3345.6321 657.57766 -4003.2098 694.79375 14821.74 -19525.972 303.02703 -724.83704 10639.538 1.0265565 + 451000 1166.7747 -3374.6266 649.50266 -4024.1292 839.32966 14652.412 -19526.685 299.30588 1767.9996 10639.538 1.0265565 + 452000 1169.5961 -3355.361 646.94038 -4002.3014 710.88751 14797.089 -19522.741 298.12513 -542.65406 10639.538 1.0265565 + 453000 1172.3665 -3400.5079 639.12976 -4039.6377 794.13741 14678.311 -19526.945 294.52581 503.27764 10639.538 1.0265565 + 454000 1175.0866 -3360.2928 634.58254 -3994.8754 841.08991 14677.017 -19523.476 292.43035 1929.4146 10639.538 1.0265565 + 455000 1177.8159 -3311.1379 682.2231 -3993.361 738.54309 14781.466 -19524.935 314.38422 382.94168 10639.538 1.0265565 + 456000 1180.5011 -3412.5035 643.67832 -4056.1818 831.0573 14630.182 -19522.902 296.62189 1214.716 10639.538 1.0265565 + 457000 1183.2194 -3436.6827 655.60198 -4092.2846 844.28984 14578.904 -19522.193 302.11659 1091.9715 10639.538 1.0265565 + 458000 1185.8489 -3387.51 653.38042 -4040.8904 742.78465 14733.753 -19525.916 301.09285 75.3202 10639.538 1.0265565 + 459000 1188.572 -3340.9363 675.93676 -4016.8731 776.47151 14721.04 -19524.876 311.48733 967.82257 10639.538 1.0265565 + 460000 1191.2599 -3340.313 671.48711 -4011.8001 775.32682 14728.223 -19524.812 309.43683 530.34582 10639.538 1.0265565 + 461000 1193.9845 -3359.5611 670.87042 -4030.4315 703.77627 14786.56 -19525.916 309.15264 -674.18415 10639.538 1.0265565 + 462000 1196.739 -3411.2862 650.31647 -4061.6027 777.16867 14675.04 -19523.993 299.6809 164.89677 10639.538 1.0265565 + 463000 1199.5111 -3360.1686 684.88159 -4045.0502 760.5231 14713.231 -19524.858 315.60931 -94.408574 10639.538 1.0265565 + 464000 1202.2161 -3386.9776 636.32925 -4023.3068 768.25296 14727.964 -19525.399 293.23527 640.05007 10639.538 1.0265565 + 465000 1204.6369 -3459.6779 655.97645 -4115.6543 829.97465 14574.093 -19527.892 302.28916 1246.7583 10639.538 1.0265565 + 466000 1207.0382 -3369.5088 704.89991 -4074.4087 798.82105 14643.581 -19525.767 324.83422 721.09165 10639.538 1.0265565 + 467000 1209.8388 -3445.4704 635.89649 -4081.3669 804.6257 14629.626 -19523.747 293.03585 553.20582 10639.538 1.0265565 + 468000 1212.513 -3386.6045 638.37975 -4024.9843 780.26052 14710.784 -19523.025 294.18019 653.79582 10639.538 1.0265565 + 469000 1215.1815 -3410.3507 677.06203 -4087.4127 792.87805 14642.39 -19526.729 312.00588 466.00143 10639.538 1.0265565 + 470000 1217.8497 -3388.2603 635.45218 -4023.7124 832.08568 14665.575 -19526.939 292.8311 1554.0435 10639.538 1.0265565 + 471000 1219.8768 -3404.3478 639.70183 -4044.0497 769.54871 14704.164 -19524.36 294.78943 414.49949 10639.538 1.0265565 + 472000 1221.7567 -3412.8475 645.01806 -4057.8656 793.09009 14667.573 -19523.339 297.23927 605.54224 10639.538 1.0265565 + 473000 1224.4471 -3359.5351 675.67061 -4035.2057 800.36206 14681.389 -19523.562 311.36468 945.32236 10639.538 1.0265565 + 474000 1226.739 -3417.2053 662.17176 -4079.377 780.65557 14660.203 -19525.171 305.1441 427.83387 10639.538 1.0265565 + 475000 1229.4616 -3367.8183 662.99939 -4030.8177 742.62425 14743.98 -19526.294 305.52549 -320.36761 10639.538 1.0265565 + 476000 1232.1373 -3387.9887 666.85094 -4054.8397 793.08948 14671.181 -19525.541 307.30037 655.94078 10639.538 1.0265565 + 477000 1234.7676 -3408.8083 620.23963 -4029.048 824.6931 14664.873 -19524.607 285.8208 1208.4684 10639.538 1.0265565 + 478000 1237.1581 -3354.4346 668.20442 -4022.639 778.3753 14716.366 -19525.168 307.92409 384.21846 10639.538 1.0265565 + 479000 1239.6541 -3413.8106 681.22039 -4095.031 782.48199 14643.469 -19527.271 313.92215 135.62132 10639.538 1.0265565 + 480000 1242.1982 -3401.8052 630.74596 -4032.5511 804.30088 14683.812 -19527.165 290.66236 1196.2377 10639.538 1.0265565 + 481000 1244.6926 -3362.9927 674.11278 -4037.1055 781.0387 14698.44 -19526.099 310.6468 326.87373 10639.538 1.0265565 + 482000 1246.3403 -3386.8508 648.3913 -4035.2421 817.27659 14664.278 -19527.279 298.79374 1023.4811 10639.538 1.0265565 + 483000 1248.5022 -3329.1708 643.19844 -3972.3692 784.5872 14757.566 -19524.288 296.40075 1268.6505 10639.538 1.0265565 + 484000 1251.1315 -3380.0256 643.96409 -4023.9897 799.46607 14695.035 -19525.635 296.75358 1189.3236 10639.538 1.0265565 + 485000 1253.8401 -3405.867 644.74752 -4050.6146 858.28163 14604.973 -19521.369 297.1146 2159.9916 10639.538 1.0265565 + 486000 1256.5506 -3411.3815 648.87548 -4060.257 815.66913 14640.973 -19523.844 299.01686 1415.2985 10639.538 1.0265565 + 487000 1259.2426 -3405.9256 602.94129 -4008.8669 712.81579 14796.051 -19525.911 277.84932 -628.12772 10639.538 1.0265565 + 488000 1261.9614 -3454.2703 627.31799 -4081.5883 726.92846 14707.297 -19523.227 289.08267 -1022.6864 10639.538 1.0265565 + 489000 1264.6655 -3413.5062 615.05924 -4028.5655 760.39823 14732.349 -19525.707 283.43356 260.75689 10639.538 1.0265565 + 490000 1267.3524 -3401.4934 674.81226 -4076.3056 822.85108 14624.026 -19528.161 310.96913 1152.2172 10639.538 1.0265565 + 491000 1270.0283 -3361.4052 661.93732 -4023.3425 734.7952 14759.743 -19528.032 305.03606 -151.55868 10639.538 1.0265565 + 492000 1272.7907 -3349.6241 654.51842 -4004.1425 734.51915 14780.697 -19526.7 301.61726 6.3946976 10639.538 1.0265565 + 493000 1275.5215 -3330.5851 658.39164 -3988.9767 752.1748 14779.398 -19526.163 303.40213 496.47386 10639.538 1.0265565 + 494000 1278.2445 -3336.5102 649.77232 -3986.2825 782.34351 14752.257 -19527.335 299.43015 1034.0107 10639.538 1.0265565 + 495000 1280.418 -3328.6491 638.26242 -3966.9115 740.6229 14812.192 -19524.072 294.12612 304.87682 10639.538 1.0265565 + 496000 1282.1825 -3363.1016 649.1262 -4012.2278 752.71881 14752.009 -19525.494 299.1324 312.7941 10639.538 1.0265565 + 497000 1284.8717 -3402.8304 627.45153 -4030.2819 788.4971 14703.325 -19526.303 289.14421 1021.3167 10639.538 1.0265565 + 498000 1287.623 -3365.7262 650.65787 -4016.384 796.89937 14706.694 -19525.663 299.83823 1175.4544 10639.538 1.0265565 + 499000 1290.3914 -3404.2959 632.16529 -4036.4612 807.86409 14677.334 -19526.407 291.31642 976.25608 10639.538 1.0265565 + 500000 1293.1313 -3323.2228 670.09598 -3993.3188 828.12519 14697.624 -19523.988 308.79576 1972.7006 10639.538 1.0265565 +Loop time of 1293.13 on 12 procs for 500000 steps with 1089 atoms -Performance: 48.152 ns/day, 0.498 hours/ns, 278.659 timesteps/s -93.2% CPU use with 12 MPI tasks x 1 OpenMP threads +Performance: 33.407 ns/day, 0.718 hours/ns, 386.658 timesteps/s +92.9% CPU use with 12 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 653.39 | 709.57 | 758.14 | 106.3 | 39.55 -Bond | 0.45857 | 0.81065 | 1.4303 | 33.5 | 0.05 -Kspace | 439.95 | 490.47 | 547.46 | 132.4 | 27.33 -Neigh | 107.2 | 107.51 | 107.73 | 1.6 | 5.99 -Comm | 152.83 | 184.93 | 237.18 | 249.0 | 10.31 -Output | 0.091721 | 0.099911 | 0.10083 | 0.8 | 0.01 -Modify | 195.79 | 270.15 | 310.47 | 288.0 | 15.06 -Other | | 30.76 | | | 1.71 +Pair | 591.52 | 655.55 | 743.52 | 160.8 | 50.69 +Bond | 0.18405 | 0.47277 | 1.2806 | 48.9 | 0.04 +Kspace | 247.66 | 334.37 | 395.83 | 219.3 | 25.86 +Neigh | 51.914 | 52.013 | 52.143 | 1.0 | 4.02 +Comm | 135.24 | 137.48 | 140.12 | 13.7 | 10.63 +Output | 0.08753 | 0.093122 | 0.093741 | 0.6 | 0.01 +Modify | 90.987 | 92.158 | 93.08 | 7.3 | 7.13 +Other | | 20.99 | | | 1.62 -Nlocal: 90.7500 ave 102 max 83 min -Histogram: 2 1 1 0 4 2 1 0 0 1 -Nghost: 3782.83 ave 3829 max 3736 min -Histogram: 1 1 1 0 4 1 0 2 1 1 -Neighs: 32030.2 ave 34998 max 29485 min -Histogram: 3 0 2 0 1 1 2 0 2 1 +Nlocal: 90.7500 ave 99 max 85 min +Histogram: 4 1 0 1 0 2 2 1 0 1 +Nghost: 3831.50 ave 3885 max 3787 min +Histogram: 1 3 0 1 2 2 0 1 1 1 +Neighs: 33067.3 ave 36833 max 28064 min +Histogram: 1 0 1 1 2 1 2 2 0 2 -Total # of neighbors = 384363 -Ave neighs/atom = 352.95041 +Total # of neighbors = 396808 +Ave neighs/atom = 364.37833 Ave special neighs/atom = 2.0495868 -Neighbor list builds = 41367 -Dangerous builds = 6824 +Neighbor list builds = 20585 +Dangerous builds = 0 # write_restart restart.*.lmp write_data data.*.lmp System init for write_data ... PPPM initialization ... using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339) - G vector (1/distance) = 0.30749074 - grid = 20 20 20 + G vector (1/distance) = 0.26835398 + grid = 12 12 12 stencil order = 5 - estimated absolute RMS force accuracy = 0.0026083472 - estimated relative force accuracy = 7.8549602e-06 + estimated absolute RMS force accuracy = 0.025279937 + estimated relative force accuracy = 7.6129779e-05 using double precision FFTW3 - 3d grid and FFT values/proc = 4046 800 + 3d grid and FFT values/proc = 1859 144 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 @@ -1187,4 +975,4 @@ Neighbor list info ... pair build: half/bin/newton stencil: half/bin/3d/newton bin: standard -Total wall time: 0:43:24 +Total wall time: 0:31:14 diff --git a/examples/USER/fep/CH4-CF4/fep01/fep01.fep b/examples/USER/fep/CH4-CF4/fep01/fep01.fep new file mode 100644 index 0000000000..dc502f6dbd --- /dev/null +++ b/examples/USER/fep/CH4-CF4/fep01/fep01.fep @@ -0,0 +1,22 @@ +# Time-averaged data for fix FEP +# TimeStep c_FEP[1] c_FEP[2] c_FEP[3] +100000 0.00312019 10865.2 10850.6 +200000 0.010508 10744 10861.8 +300000 0.0264291 10420.9 10812 +400000 0.0545079 9994.3 10846.2 +500000 0.088714 9488.72 10855.7 +600000 0.153339 8601.91 10821.5 +700000 0.182336 8320.98 10867 +800000 0.212811 8058.45 10837 +900000 0.251228 7661.29 10862.6 +1000000 0.213228 8157.05 10859.6 +1100000 0.183075 8503.26 10863.4 +1200000 0.135028 9031.32 10833.1 +1300000 0.108265 9395.91 10834.6 +1400000 0.0515654 10271.1 10891.2 +1500000 0.032442 10524.7 10838.1 +1600000 -0.0020387 11085.9 10839.4 +1700000 -0.0471478 11927.5 10867.5 +1800000 -0.0642882 12270.2 10875 +1900000 -0.0996282 12928.6 10844.2 +2000000 -0.123813 13495.3 10894.9 diff --git a/examples/USER/fep/CH4-CF4/fep01/in.fep01.lmp b/examples/USER/fep/CH4-CF4/fep01/in.fep01.lmp index 5e5e489eb5..990f832baa 100644 --- a/examples/USER/fep/CH4-CF4/fep01/in.fep01.lmp +++ b/examples/USER/fep/CH4-CF4/fep01/in.fep01.lmp @@ -16,16 +16,16 @@ pair_style hybrid lj/cut/coul/long 10.0 10.0 lj/cut/coul/long/soft 1 0.5 10.0 10 pair_modify tail yes kspace_style pppm 1.0e-4 -pair_coeff 1 1 none # C-CF C-CF -pair_coeff 1 2 none # C-CF H-D -pair_coeff 1 3 none # C-CF FD- +pair_coeff 1 1 lj/cut/coul/long 0.0660 3.5000 # C-CF C-CF +pair_coeff 1 2 lj/cut/coul/long 0.0445 2.9580 # C-CF H-D +pair_coeff 1 3 lj/cut/coul/long 0.0591 3.2133 # C-CF FD- pair_coeff 1 4 lj/cut/coul/long 0.0000 1.8708 # C-CF Hw pair_coeff 1 5 lj/cut/coul/long 0.1013 3.3286 # C-CF Ow -pair_coeff 2 2 none # H-D H-D -pair_coeff 2 3 none # H-D FD- +pair_coeff 2 2 lj/cut/coul/long 0.0300 2.5000 # H-D H-D +pair_coeff 2 3 lj/cut/coul/long 0.0399 2.7157 # H-D FD- pair_coeff 2 4 lj/cut/coul/long/soft 0.0000 1.5811 1.0 # H-D Hw pair_coeff 2 5 lj/cut/coul/long/soft 0.0683 2.8131 1.0 # H-D Ow -pair_coeff 3 3 none # FD- FD- +pair_coeff 3 3 lj/cut/coul/long 0.0530 2.9500 # FD- FD- pair_coeff 3 4 lj/cut/coul/long/soft 0.0000 1.7176 0.0 # FD- Hw pair_coeff 3 5 lj/cut/coul/long/soft 0.0908 3.0559 0.0 # FD- Ow pair_coeff 4 4 lj/cut/coul/long 0.0000 1.0000 # Hw Hw @@ -45,15 +45,12 @@ fix SHAKE all shake 0.0001 20 0 b 3 a 4 fix NPT all npt temp ${TK} ${TK} 100 iso ${PBAR} ${PBAR} 500 -thermo_style custom step cpu etotal ke pe evdwl ecoul elong temp press density +thermo_style custom step etotal ke pe evdwl ecoul elong temp press density thermo 1000 run 200000 reset_timestep 0 -unfix NPT -fix NVT all nvt temp ${TK} ${TK} 100 - variable lambda equal ramp(0.0,1.0) variable minusl equal 1.0-v_lambda @@ -69,11 +66,12 @@ fix ADAPT all adapt/fep 100000 & atom charge 3 v_qF & after yes -fix PRINT all print 100000 "adapt lambda = ${lambda} qC = ${qC} qH = ${qH} qF = ${qF}" +thermo_style custom step etotal ke pe evdwl ecoul elong temp press density & + v_lambda v_qC v_qH v_qF variable dlambda equal 0.05 variable minusdl equal -0.05 -variable dqC equal 0.48*v_dlambda+0.24*v_dlambda +variable dqC equal (0.48+0.24)*v_dlambda variable dqH equal -0.06*v_dlambda variable dqF equal -0.12*v_dlambda @@ -82,9 +80,10 @@ compute FEP all fep ${TK} & pair lj/cut/coul/long/soft lambda 3 4*5 v_dlambda & atom charge 1 v_dqC & atom charge 2 v_dqH & - atom charge 3 v_dqF + atom charge 3 v_dqF & + volume yes -fix FEP all ave/time 20 4000 100000 c_FEP[1] c_FEP[2] file fep01.fep +fix FEP all ave/time 20 4000 100000 c_FEP[*] file fep01.fep dump TRAJ all custom 20000 dump.lammpstrj id mol type element xu yu zu dump_modify TRAJ element C H F H O diff --git a/examples/USER/fep/CH4-CF4/fep01/log.lammps b/examples/USER/fep/CH4-CF4/fep01/log.lammps new file mode 100644 index 0000000000..780f5bc5b7 --- /dev/null +++ b/examples/USER/fep/CH4-CF4/fep01/log.lammps @@ -0,0 +1,2484 @@ +LAMMPS (29 Oct 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/lammps/src/comm.cpp:94) + using 1 OpenMP thread(s) per MPI task +# created by fftool + +units real +boundary p p p + +atom_style full +bond_style harmonic +angle_style harmonic +special_bonds lj/coul 0.0 0.0 0.5 + +read_data data.0.lmp +Reading data file ... + orthogonal box = (-13.443762 -13.443762 -13.443762) to (13.443762 13.443762 13.443762) + 2 by 2 by 3 MPI processor grid + reading atoms ... + 1089 atoms + scanning bonds ... + 1 = max bonds/atom + scanning angles ... + 28 = max angles/atom + reading bonds ... + 728 bonds + reading angles ... + 388 angles +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0.5 + special bond factors coul: 0 0 0.5 + 8 = max # of 1-2 neighbors + 7 = max # of 1-3 neighbors + 7 = max # of 1-4 neighbors + 8 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_data CPU = 0.016 seconds +# read_restart restart.*.lmp +# reset_timestep 0 + +pair_style hybrid lj/cut/coul/long 10.0 10.0 lj/cut/coul/long/soft 1 0.5 10.0 10.0 10.0 +pair_modify tail yes +kspace_style pppm 1.0e-4 + +pair_coeff 1 1 lj/cut/coul/long 0.0660 3.5000 # C-CF C-CF +pair_coeff 1 2 lj/cut/coul/long 0.0445 2.9580 # C-CF H-D +pair_coeff 1 3 lj/cut/coul/long 0.0591 3.2133 # C-CF FD- +pair_coeff 1 4 lj/cut/coul/long 0.0000 1.8708 # C-CF Hw +pair_coeff 1 5 lj/cut/coul/long 0.1013 3.3286 # C-CF Ow +pair_coeff 2 2 lj/cut/coul/long 0.0300 2.5000 # H-D H-D +pair_coeff 2 3 lj/cut/coul/long 0.0399 2.7157 # H-D FD- +pair_coeff 2 4 lj/cut/coul/long/soft 0.0000 1.5811 1.0 # H-D Hw +pair_coeff 2 5 lj/cut/coul/long/soft 0.0683 2.8131 1.0 # H-D Ow +pair_coeff 3 3 lj/cut/coul/long 0.0530 2.9500 # FD- FD- +pair_coeff 3 4 lj/cut/coul/long/soft 0.0000 1.7176 0.0 # FD- Hw +pair_coeff 3 5 lj/cut/coul/long/soft 0.0908 3.0559 0.0 # FD- Ow +pair_coeff 4 4 lj/cut/coul/long 0.0000 1.0000 # Hw Hw +pair_coeff 4 5 lj/cut/coul/long 0.0000 1.7792 # Hw Ow +pair_coeff 5 5 lj/cut/coul/long 0.1554 3.1655 # Ow Ow + +variable TK equal 300.0 +variable PBAR equal 1.0 + +neighbor 2.0 bin + +timestep 1.0 + +velocity all create ${TK} 12345 +velocity all create 300 12345 + +fix SHAKE all shake 0.0001 20 0 b 3 a 4 + 0 = # of size 2 clusters + 0 = # of size 3 clusters + 0 = # of size 4 clusters + 360 = # of frozen angles + find clusters CPU = 0.001 seconds + +fix NPT all npt temp ${TK} ${TK} 100 iso ${PBAR} ${PBAR} 500 +fix NPT all npt temp 300 ${TK} 100 iso ${PBAR} ${PBAR} 500 +fix NPT all npt temp 300 300 100 iso ${PBAR} ${PBAR} 500 +fix NPT all npt temp 300 300 100 iso 1 ${PBAR} 500 +fix NPT all npt temp 300 300 100 iso 1 1 500 + +thermo_style custom step etotal ke pe evdwl ecoul elong temp press density +thermo 1000 + +run 200000 +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339) + G vector (1/distance) = 0.27021276 + grid = 15 15 15 + stencil order = 5 + estimated absolute RMS force accuracy = 0.016910392 + estimated relative force accuracy = 5.0925143e-05 + using double precision FFTW3 + 3d grid and FFT values/proc = 2352 450 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 5 5 5 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair lj/cut/coul/long, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (2) pair lj/cut/coul/long/soft, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) neighbor class addition, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 16.37 | 16.38 | 16.39 Mbytes +Step TotEng KinEng PotEng E_vdwl E_coul E_long Temp Press Density + 0 798.08888 972.9364 -174.84752 -201.6326 19449.757 -19423.16 448.35165 1094.5342 0.56189244 + 1000 -3135.9243 629.54322 -3765.4676 732.54113 15141.62 -19640.497 290.10811 -234.59752 0.81975524 + 2000 -3333.4048 628.81546 -3962.2203 771.57676 14914.189 -19648.873 289.77274 -306.28703 0.92761017 + 3000 -3309.7195 677.89703 -3987.6166 757.99659 14902.361 -19649.323 312.39067 383.0691 1.0082825 + 4000 -3314.5067 641.13741 -3955.6441 769.70713 14921.613 -19647.838 295.45098 510.27803 1.0031117 + 5000 -3371.0779 621.77548 -3992.8534 790.65314 14864.613 -19649.217 286.52855 954.94335 1.0087566 + 6000 -3353.7143 662.53154 -4016.2459 744.67602 14889.993 -19652.3 305.30989 -422.11945 0.99469738 + 7000 -3360.1226 638.50387 -3998.6265 739.96323 14908.61 -19648.408 294.23739 -397.77334 1.0003771 + 8000 -3350.5189 659.78194 -4010.3009 763.57322 14874.976 -19650.722 304.04281 58.154192 1.0015389 + 9000 -3396.809 626.60232 -4023.4113 776.04899 14849.476 -19650.05 288.75287 263.83864 1.0055783 + 10000 -3394.4848 642.63639 -4037.1212 711.4545 14901.365 -19651.143 296.14175 -1267.145 1.0016176 + 11000 -3297.1389 686.72595 -3983.8649 753.45058 14907.57 -19646.446 316.45924 441.31675 1.0198802 + 12000 -3411.7157 634.98327 -4046.699 757.47342 14841.968 -19647.665 292.61501 -70.867985 1.0182182 + 13000 -3374.9645 634.51906 -4009.4836 715.92455 14921.027 -19648.011 292.40109 -665.68165 1.0105767 + 14000 -3438.3513 638.93389 -4077.2852 724.17831 14845.131 -19648.377 294.43555 -1171.5416 1.0106067 + 15000 -3365.0228 644.87938 -4009.9021 827.30298 14811.105 -19649.786 297.17537 1095.495 1.0020191 + 16000 -3365.6605 640.00578 -4005.6663 733.30864 14911.539 -19651.433 294.9295 -893.58882 0.98401905 + 17000 -3412.1185 652.8766 -4064.9951 808.29086 14774.583 -19649.833 300.86067 775.16386 1.0082802 + 18000 -3413.1241 642.52146 -4055.6455 779.41048 14813.756 -19650.103 296.08878 239.37739 1.0140577 + 19000 -3392.8412 652.52618 -4045.3674 780.92671 14821.147 -19649.131 300.69919 -21.897655 0.99598314 + 20000 -3330.7426 663.82659 -3994.5692 737.44583 14915.667 -19651.054 305.90668 -465.12194 1.0017076 + 21000 -3329.3496 676.78976 -4006.1393 709.91532 14929.303 -19647.492 311.88041 -877.40985 0.99447473 + 22000 -3370.5698 636.53863 -4007.1085 773.13288 14865.407 -19649.07 293.33176 563.27108 0.99911745 + 23000 -3349.9273 656.01208 -4005.9394 756.49013 14886.996 -19651.417 302.30557 34.763751 1.0056774 + 24000 -3325.3063 672.60215 -3997.9084 760.64327 14886.531 -19647.632 309.95067 -164.43976 0.99872082 + 25000 -3358.178 677.71691 -4035.8949 755.15482 14857.343 -19650.872 312.30766 -84.92193 1.0072161 + 26000 -3347.382 672.1553 -4019.5373 750.87566 14875.682 -19648.128 309.74474 -450.18098 0.97896283 + 27000 -3373.0732 664.42954 -4037.5027 805.42361 14801.784 -19647.775 306.18454 615.21813 0.99173282 + 28000 -3405.9581 640.38635 -4046.3444 755.70742 14842.59 -19647.534 295.10488 -682.91397 0.99497801 + 29000 -3391.7825 660.70223 -4052.4848 741.10988 14850.358 -19646.019 304.4669 -335.54942 1.0151568 + 30000 -3420.3523 619.13732 -4039.4897 748.84158 14856.835 -19647.895 285.31283 -555.95656 1.0096362 + 31000 -3418.7423 636.16294 -4054.9052 743.02294 14850.469 -19651.029 293.15863 -960.36278 0.98945511 + 32000 -3298.6451 710.74972 -4009.3948 713.81064 14923.742 -19648.983 327.52995 -906.58524 0.99748877 + 33000 -3345.6779 666.60707 -4012.285 733.59753 14901.4 -19650.877 307.18799 -612.23666 1.000792 + 34000 -3398.4259 651.70407 -4050.13 728.38362 14868.157 -19648.637 300.32034 -949.57274 1.0088185 + 35000 -3335.5822 679.38748 -4014.9697 748.94256 14883.767 -19650.181 313.0775 -113.94404 1.0070104 + 36000 -3444.994 658.12175 -4103.1157 774.99324 14770.478 -19651.116 303.27776 -101.7667 1.0269793 + 37000 -3404.8312 649.64154 -4054.4727 876.87186 14716.949 -19649.753 299.36988 2649.1268 1.0394635 + 38000 -3344.8928 655.38456 -4000.2773 719.20801 14926.744 -19649.132 302.0164 -504.44754 1.0190516 + 39000 -3352.8954 643.29653 -3996.1919 725.72981 14923.677 -19647.526 296.44595 -585.78876 1.0015543 + 40000 -3369.9101 637.39998 -4007.31 746.91058 14895.384 -19651.745 293.72869 26.094236 1.0135339 + 41000 -3281.4951 648.37198 -3929.867 726.88832 14990.21 -19649.256 298.78484 122.07948 1.0101835 + 42000 -3352.4718 637.776 -3990.2478 698.8244 14953.386 -19645.083 293.90197 -323.99367 1.0349419 + 43000 -3417.1937 648.96364 -4066.1573 810.87183 14771.133 -19649.478 299.05749 954.79757 1.0252468 + 44000 -3399.018 651.38047 -4050.3985 748.86042 14846.364 -19648.669 300.17122 -128.0086 1.0188106 + 45000 -3316.4994 663.83111 -3980.3305 730.84729 14933.283 -19646.334 305.90877 -471.03351 0.99292005 + 46000 -3379.5773 634.41148 -4013.9888 726.68572 14907.788 -19650.575 292.35152 -362.34441 1.0203274 + 47000 -3299.3383 678.74581 -3978.0841 808.75365 14860.115 -19650.314 312.7818 1105.5628 0.99140817 + 48000 -3328.0267 663.94989 -3991.9766 738.84 14918.287 -19651.128 305.9635 -149.85725 0.99700805 + 49000 -3393.8602 664.10659 -4057.9668 778.728 14808.309 -19648.368 306.03571 367.98933 1.0193482 + 50000 -3327.2702 665.60161 -3992.8718 730.52205 14921.662 -19649.656 306.72465 -507.98309 0.99540583 + 51000 -3408.9553 647.78836 -4056.7436 800.11595 14792.953 -19651.622 298.5159 733.58442 1.0140836 + 52000 -3346.0292 674.59159 -4020.6208 741.7902 14885.791 -19651.2 310.86744 -253.31211 1.0140061 + 53000 -3403.6702 647.30126 -4050.9714 702.44537 14892.703 -19650.153 298.29142 -1455.3963 1.0032006 + 54000 -3402.2708 635.30832 -4037.5791 784.06045 14824.2 -19649.122 292.7648 456.18379 1.002472 + 55000 -3356.8544 658.92367 -4015.7781 763.9178 14867.309 -19649.791 303.6473 383.12741 1.0146252 + 56000 -3367.0719 647.68934 -4014.7613 795.24439 14836.387 -19650.473 298.47026 629.99251 1.0021374 + 57000 -3331.368 668.9516 -4000.3196 755.42796 14890.939 -19649.119 308.2684 197.64025 1.0086867 + 58000 -3419.3941 603.03817 -4022.4323 770.31208 14856.552 -19652.191 277.89397 193.13804 1.0014878 + 59000 -3443.906 615.62832 -4059.5343 830.66206 14753.628 -19646.219 283.6958 746.99913 0.9980024 + 60000 -3352.4508 639.91257 -3992.3633 756.76722 14897.558 -19648.528 294.88655 -351.80447 0.98469655 + 61000 -3332.3304 654.29338 -3986.6238 738.23788 14921.388 -19648.685 301.51356 -412.09881 0.97910992 + 62000 -3318.3617 659.16412 -3977.5258 743.21533 14926.246 -19649.542 303.75811 -249.54472 1.0021494 + 63000 -3311.1132 642.26966 -3953.3829 723.58338 14967.469 -19647.287 295.97275 -385.33656 1.0034619 + 64000 -3383.0314 629.93214 -4012.9636 730.04342 14904.941 -19649.613 290.28733 -969.93156 0.9878864 + 65000 -3308.2098 674.52711 -3982.737 747.85911 14913.345 -19646.694 310.83773 -165.84809 0.98293571 + 66000 -3364.2868 652.0621 -4016.3489 799.42941 14832.934 -19650.75 300.48533 917.61356 1.0108344 + 67000 -3363.9885 638.70705 -4002.6955 761.21697 14884.338 -19650.305 294.33102 635.45937 1.0355664 + 68000 -3334.0791 636.44049 -3970.5196 739.73877 14937.166 -19649.614 293.28653 68.912387 1.0182304 + 69000 -3418.4919 634.00423 -4052.4961 820.51179 14773.769 -19648.83 292.16385 747.20053 0.99997246 + 70000 -3373.947 631.42486 -4005.3719 711.02529 14931.736 -19650.858 290.97521 -1000.4585 0.98844045 + 71000 -3343.3809 681.76184 -4025.1427 710.22237 14909.644 -19648.07 314.17166 -1169.1237 0.99971979 + 72000 -3370.6387 671.8063 -4042.445 809.06517 14794.279 -19647.383 309.58392 1029.3304 1.0190096 + 73000 -3363.0344 648.99348 -4012.0279 752.87791 14883.425 -19650.369 299.07124 -86.557401 1.0109394 + 74000 -3344.0362 656.35024 -4000.3864 765.46402 14883.809 -19650.893 302.46141 811.73493 1.0251235 + 75000 -3441.0221 643.37193 -4084.394 747.00535 14815.788 -19648.971 296.4807 -687.99101 1.0152371 + 76000 -3368.2667 659.91054 -4028.1772 714.27352 14902.671 -19647.297 304.10208 -1093.9805 0.99495638 + 77000 -3358.7851 646.86982 -4005.6549 760.48103 14880.703 -19648.521 298.09261 -42.803257 0.99194822 + 78000 -3405.3542 646.26899 -4051.6232 751.04556 14847.343 -19651.631 297.81573 -366.845 1.0079396 + 79000 -3334.737 652.95347 -3987.6905 773.64001 14886.896 -19649.86 300.8961 739.14565 1.0261828 + 80000 -3364.4996 635.46853 -3999.9681 746.74747 14902.651 -19651.381 292.83863 27.34912 1.0271934 + 81000 -3336.9105 626.37349 -3963.284 718.41756 14965.831 -19649.999 288.64743 -482.82365 1.0016949 + 82000 -3294.8229 639.79024 -3934.6131 765.39251 14946.022 -19647.838 294.83018 937.00266 1.0108683 + 83000 -3353.1695 650.04806 -4003.2176 770.82681 14873.109 -19648.497 299.55722 723.14608 1.0208075 + 84000 -3401.9404 636.42544 -4038.3659 756.6727 14852.968 -19650.268 293.2796 42.460588 1.0109758 + 85000 -3367.905 640.1287 -4008.0337 734.92136 14906.233 -19651.455 294.98614 83.80666 1.0318789 + 86000 -3392.4387 646.2809 -4038.7196 806.8106 14801.83 -19649.186 297.82122 438.85782 0.99150301 + 87000 -3384.7716 651.77287 -4036.5445 813.19595 14799.513 -19650.99 300.35205 798.80286 1.0038162 + 88000 -3377.3051 657.90541 -4035.2105 821.94479 14791.328 -19650.478 303.17806 901.78308 1.0098357 + 89000 -3342.4027 670.73846 -4013.1412 804.18895 14822.309 -19644.383 309.09183 1284.3841 1.0235279 + 90000 -3420.2163 615.64957 -4035.8659 754.92363 14856.769 -19652.088 283.70559 -269.37533 0.99782546 + 91000 -3328.1675 659.51188 -3987.6793 795.80348 14860.244 -19647.865 303.91836 215.60569 0.96995114 + 92000 -3358.2213 656.90946 -4015.1307 801.52461 14825.995 -19648.965 302.71911 793.31406 1.0078421 + 93000 -3373.1305 631.19068 -4004.3212 743.90076 14898.618 -19650.669 290.8673 -244.18726 0.99882981 + 94000 -3417.4348 620.68383 -4038.1186 729.51892 14876.758 -19648.529 286.0255 -988.8428 0.99756826 + 95000 -3360.5218 637.85203 -3998.3738 720.68596 14925.393 -19650.463 293.937 14.71448 1.0286742 + 96000 -3314.0216 657.16917 -3971.1908 736.14127 14936.736 -19647.832 302.83879 254.74282 1.0241881 + 97000 -3347.2386 654.74153 -4001.9801 737.48065 14906.209 -19650.784 301.72007 -392.11361 1.0058053 + 98000 -3399.6443 645.62027 -4045.2646 805.86756 14795.989 -19650.991 297.51679 622.88014 1.0098148 + 99000 -3409.0821 632.97743 -4042.0595 764.60187 14841.751 -19652.313 291.69067 -26.842273 1.018058 + 100000 -3339.8374 658.30631 -3998.1437 761.06109 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120000 -3376.287 646.47293 -4022.7599 780.16074 14841.24 -19649.425 297.90972 677.92401 1.0343783 + 121000 -3334.2648 653.54886 -3987.8137 807.03694 14847.086 -19647.143 301.17047 1231.7405 1.0080983 + 122000 -3392.1736 659.25807 -4051.4317 790.08415 14802.976 -19648.342 303.8014 608.48434 1.015453 + 123000 -3351.3844 661.13084 -4012.5152 765.68373 14865.89 -19647.859 304.66442 455.96449 1.0141785 + 124000 -3399.7389 645.59268 -4045.3316 838.17932 14758.228 -19646.284 297.50407 1366.4127 1.0144045 + 125000 -3377.9557 642.40716 -4020.3629 764.85444 14856.98 -19648.707 296.03611 50.832713 1.008197 + 126000 -3430.9334 620.76964 -4051.703 819.17048 14776.823 -19651.21 286.06504 786.80724 0.99655482 + 127000 -3304.0337 657.36979 -3961.4035 722.09865 14961.098 -19650.383 302.93124 -617.63058 0.99265288 + 128000 -3350.4912 650.11432 -4000.6055 730.81891 14911.363 -19647.549 299.58775 -345.07238 1.0067467 + 129000 -3352.3377 659.05496 -4011.3927 801.5679 14827.902 -19648.553 303.7078 1024.8803 1.0149634 + 130000 -3331.3316 646.16758 -3977.4992 702.45572 14961.396 -19648.868 297.769 -813.36433 1.0174899 + 131000 -3378.3014 654.56592 -4032.8673 783.17916 14827.183 -19646.825 301.63915 314.88338 1.0115592 + 132000 -3294.3184 685.17163 -3979.4901 648.96238 15017.565 -19650.224 315.74297 -2184.2676 0.97657963 + 133000 -3343.5645 683.09706 -4026.6615 735.6572 14883.576 -19651.4 314.78696 -1185.4466 0.99324975 + 134000 -3362.5165 663.41639 -4025.9329 723.85251 14894.769 -19650.647 305.71765 -1275.2595 0.97595841 + 135000 -3415.5801 631.64607 -4047.2262 737.9634 14860.936 -19650.533 291.07715 -1173.4651 0.99776548 + 136000 -3387.9696 642.28653 -4030.2562 803.92941 14810.291 -19649.027 295.98052 558.5236 1.0037781 + 137000 -3306.5591 669.23431 -3975.7934 765.46865 14899.052 -19648.694 308.39869 -144.69146 0.98454859 + 138000 -3436.8724 604.66442 -4041.5368 827.0866 14774.497 -19649.223 278.64338 1039.4942 1.0040964 + 139000 -3316.7286 642.07761 -3958.8062 770.14988 14910.151 -19647.123 295.88425 586.61636 1.0084817 + 140000 -3435.4909 646.60473 -4082.0956 742.88993 14819.762 -19649.242 297.97045 -924.6196 1.0147274 + 141000 -3349.8621 665.88867 -4015.7508 824.0151 14802.572 -19649.88 306.85693 1437.0343 1.0098301 + 142000 -3389.4803 656.80813 -4046.2884 815.9995 14783.418 -19649.538 302.67241 618.52893 1.0030567 + 143000 -3353.9126 657.39556 -4011.3081 754.07514 14876.046 -19648.455 302.94312 -761.67008 0.97429771 + 144000 -3399.1395 648.34596 -4047.4854 757.3745 14842.47 -19650.302 298.77285 -290.76144 1.0002832 + 145000 -3321.4046 672.82697 -3994.2315 727.01005 14923.103 -19648.023 310.05426 -94.548607 1.0135431 + 146000 -3334.4314 646.05182 -3980.4832 718.68787 14945.962 -19650.513 297.71566 -765.92932 0.99702734 + 147000 -3354.2563 655.47531 -4009.7316 732.63749 14902.593 -19649.108 302.05822 -430.8045 1.0182956 + 148000 -3337.8871 654.61295 -3992.5 769.42856 14880.899 -19650.086 301.66082 755.7811 1.0223434 + 149000 -3376.242 641.83503 -4018.0771 774.77423 14853.885 -19649.601 295.77246 361.77483 1.0099174 + 150000 -3361.8006 636.53661 -3998.3372 794.62666 14850.839 -19648.304 293.33083 621.45504 1.0074849 + 151000 -3385.8031 660.1222 -4045.9253 787.26849 14814.229 -19650.391 304.19961 540.19133 1.0151587 + 152000 -3343.2856 669.2682 -4012.5538 753.90842 14877.678 -19648.544 308.4143 -75.500409 1.007318 + 153000 -3302.9056 655.9137 -3958.8193 727.60445 14959.349 -19649.544 302.26024 -542.06617 0.97024109 + 154000 -3364.4801 640.01767 -4004.4977 786.40365 14853.443 -19648.083 294.93498 167.89008 0.98655272 + 155000 -3381.1697 648.14661 -4029.3163 745.34994 14870.872 -19649.681 298.68099 -484.22067 0.99713629 + 156000 -3355.8323 690.06687 -4045.8991 801.03438 14796.077 -19647.031 317.99881 646.55058 1.010481 + 157000 -3358.0471 624.66039 -3982.7075 751.73555 14908.971 -19646.858 287.85799 -171.8557 1.0112796 + 158000 -3361.8345 615.05113 -3976.8857 756.69986 14910.547 -19648.063 283.42982 565.78305 1.0321741 + 159000 -3354.6895 650.23744 -4004.9269 814.77489 14825.419 -19649.058 299.64448 1870.0288 1.0362961 + 160000 -3387.3316 642.27094 -4029.6026 756.42682 14859.059 -19648.66 295.97334 -306.78395 1.0021255 + 161000 -3343.0814 653.61712 -3996.6986 800.28065 14847.812 -19647.964 301.20192 595.15208 0.99194886 + 162000 -3324.2673 657.09555 -3981.3628 792.19065 14870.232 -19648.33 302.80486 1199.9282 1.016541 + 163000 -3342.7775 679.83215 -4022.6096 727.18841 14897.208 -19650.549 313.28241 -997.06935 0.97423699 + 164000 -3379.4848 625.20354 -4004.6883 757.14884 14881.551 -19648.134 288.10828 -76.040761 0.9848039 + 165000 -3386.1281 628.34429 -4014.4724 734.93844 14895.393 -19648.215 289.55562 -464.67688 0.99198902 + 166000 -3424.9866 658.25206 -4083.2387 818.88571 14746.189 -19651.579 303.33781 614.68026 1.0066444 + 167000 -3302.9751 671.15602 -3974.1311 685.34376 14987.713 -19650.202 309.28425 -1418.9099 0.99095467 + 168000 -3327.7241 643.48556 -3971.2097 721.1792 14953.493 -19648.175 296.53306 -446.08256 0.99862443 + 169000 -3431.0038 640.85754 -4071.8613 803.41985 14771.642 -19650.096 295.32201 376.19715 1.0057209 + 170000 -3392.2951 632.96022 -4025.2553 780.55886 14838.676 -19647.453 291.68274 56.696342 1.0040923 + 171000 -3345.5847 636.41469 -3981.9994 714.60203 14949.089 -19649.18 293.27464 -1535.0279 0.96942474 + 172000 -3412.7904 624.36129 -4037.1517 797.10144 14813.176 -19649.883 287.72016 770.10845 1.0100035 + 173000 -3332.2803 635.28695 -3967.5672 704.08272 14974.011 -19650.007 292.75495 -1081.8724 0.96294601 + 174000 -3372.3767 600.06605 -3972.4427 711.3376 14958.707 -19647.835 276.52435 -963.09077 0.99238652 + 175000 -3378.6046 669.43573 -4048.0404 769.70451 14830.409 -19650.915 308.4915 -171.35864 1.0062203 + 176000 -3394.9346 634.14852 -4029.0831 693.23185 14923.391 -19648.477 292.23034 -1420.7325 1.0046 + 177000 -3411.4372 652.44563 -4063.8828 816.49405 14765.108 -19649.331 300.66207 808.65833 1.0073721 + 178000 -3366.5327 658.07457 -4024.6072 737.87074 14884.423 -19650.094 303.25602 -491.38544 0.99140371 + 179000 -3434.1251 629.75987 -4063.885 773.094 14804.889 -19647.271 290.20795 -650.98858 0.99652083 + 180000 -3383.3969 679.47789 -4062.8748 791.28905 14794.776 -19652.651 313.11917 390.13227 1.0109774 + 181000 -3388.246 636.14319 -4024.3892 823.56405 14798.147 -19650.585 293.14953 1415.4269 1.0055541 + 182000 -3408.0717 650.85109 -4058.9228 787.82137 14799.668 -19650.028 299.92727 -53.738357 0.99499849 + 183000 -3340.7676 643.08656 -3983.8542 743.8686 14917.46 -19648.747 296.3492 -242.82649 0.99184185 + 184000 -3433.1964 607.55441 -4040.7509 760.56557 14846.307 -19651.15 279.97516 -197.28739 1.0095467 + 185000 -3401.7191 644.98431 -4046.7034 753.52973 14846.192 -19648.963 297.22372 13.718959 1.0174971 + 186000 -3423.214 645.14548 -4068.3595 824.69067 14753.103 -19649.007 297.298 897.60049 1.0154011 + 187000 -3344.7412 649.84528 -3994.5864 752.1529 14901.88 -19652.455 299.46377 -316.55785 1.0016456 + 188000 -3324.6336 669.85221 -3994.4858 782.33881 14869.239 -19648.467 308.68343 344.3233 0.99889334 + 189000 -3337.352 659.23929 -3996.5913 737.23792 14910.279 -19647.745 303.79275 -427.15321 0.99251298 + 190000 -3408.1123 677.18274 -4085.295 814.76646 14747.084 -19649.094 312.0615 265.85399 0.99536771 + 191000 -3374.5792 652.43146 -4027.0106 798.72937 14819.149 -19648.559 300.65554 589.27577 1.0024913 + 192000 -3380.4072 663.81497 -4044.2222 764.97864 14837.259 -19648.504 305.90133 24.769315 1.0057958 + 193000 -3333.7718 665.59132 -3999.3631 777.8822 14869.312 -19650.441 306.71991 341.07365 1.0001753 + 194000 -3353.0683 659.14773 -4012.2161 728.41507 14904.858 -19649.309 303.75055 -526.17181 1.0020212 + 195000 -3353.3614 680.88951 -4034.2509 733.19005 14881.482 -19651.024 313.76967 -818.00122 1.0004008 + 196000 -3344.6073 652.72643 -3997.3337 746.06025 14902.023 -19648.103 300.79147 -542.4291 0.99601433 + 197000 -3361.3955 649.81715 -4011.2127 778.20383 14857.622 -19650.459 299.45081 758.15369 1.0060976 + 198000 -3375.0547 639.90978 -4014.9644 769.46044 14864.345 -19651.635 294.88526 541.36956 1.0146811 + 199000 -3340.6462 680.56676 -4021.2129 742.41536 14883.325 -19650.541 313.62094 -242.81889 1.0130778 + 200000 -3392.5132 655.59989 -4048.1131 788.37821 14810.426 -19650.31 302.11563 452.50967 1.0034285 +Loop time of 586.711 on 12 procs for 200000 steps with 1089 atoms + +Performance: 29.452 ns/day, 0.815 hours/ns, 340.883 timesteps/s +93.2% CPU use with 12 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 238 | 262.02 | 295.29 | 94.3 | 44.66 +Bond | 0.14899 | 0.30132 | 1.345 | 58.1 | 0.05 +Kspace | 123.09 | 156.93 | 180.54 | 121.8 | 26.75 +Neigh | 21.186 | 21.238 | 21.272 | 0.6 | 3.62 +Comm | 54.541 | 60.671 | 63.859 | 42.1 | 10.34 +Output | 0.01158 | 0.012031 | 0.016306 | 1.2 | 0.00 +Modify | 61.82 | 68.919 | 84.316 | 104.8 | 11.75 +Other | | 16.61 | | | 2.83 + +Nlocal: 90.7500 ave 101 max 83 min +Histogram: 3 1 1 2 0 1 0 1 1 2 +Nghost: 3759.42 ave 3809 max 3712 min +Histogram: 2 0 0 3 2 1 1 0 2 1 +Neighs: 32260.6 ave 36917 max 28405 min +Histogram: 1 1 2 4 0 0 1 1 0 2 + +Total # of neighbors = 387127 +Ave neighs/atom = 355.48852 +Ave special neighs/atom = 2.0495868 +Neighbor list builds = 8468 +Dangerous builds = 4 + +reset_timestep 0 + +variable lambda equal ramp(0.0,1.0) +variable minusl equal 1.0-v_lambda +variable qC equal 0.48*v_lambda-0.24*(1.0-v_lambda) +variable qH equal 0.06*(1.0-v_lambda) +variable qF equal -0.12*v_lambda + +fix ADAPT all adapt/fep 100000 pair lj/cut/coul/long/soft lambda 2 4*5 v_minusl pair lj/cut/coul/long/soft lambda 3 4*5 v_lambda atom charge 1 v_qC atom charge 2 v_qH atom charge 3 v_qF after yes + +thermo_style custom step etotal ke pe evdwl ecoul elong temp press density v_lambda v_qC v_qH v_qF + +variable dlambda equal 0.05 +variable minusdl equal -0.05 +variable dqC equal (0.48+0.24)*v_dlambda +variable dqH equal -0.06*v_dlambda +variable dqF equal -0.12*v_dlambda + +compute FEP all fep ${TK} pair lj/cut/coul/long/soft lambda 2 4*5 v_minusdl pair lj/cut/coul/long/soft lambda 3 4*5 v_dlambda atom charge 1 v_dqC atom charge 2 v_dqH atom charge 3 v_dqF volume yes +compute FEP all fep 300 pair lj/cut/coul/long/soft lambda 2 4*5 v_minusdl pair lj/cut/coul/long/soft lambda 3 4*5 v_dlambda atom charge 1 v_dqC atom charge 2 v_dqH atom charge 3 v_dqF volume yes + +fix FEP all ave/time 20 4000 100000 c_FEP[*] file fep01.fep + +dump TRAJ all custom 20000 dump.lammpstrj id mol type element xu yu zu +dump_modify TRAJ element C H F H O + +run 2000000 +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339) + G vector (1/distance) = 0.26771633 + grid = 12 12 12 + stencil order = 5 + estimated absolute RMS force accuracy = 0.025848288 + estimated relative force accuracy = 7.7841351e-05 + using double precision FFTW3 + 3d grid and FFT values/proc = 1859 144 +FEP settings ... + temperature = 300.000000 + tail no + lj/cut/coul/long/soft lambda 2-2 4-5 + lj/cut/coul/long/soft lambda 3-3 4-5 + 1-1 charge + 2-2 charge + 3-3 charge +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 4 4 4 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair lj/cut/coul/long, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (2) pair lj/cut/coul/long/soft, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) neighbor class addition, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 17.62 | 17.63 | 17.63 Mbytes +Step TotEng KinEng PotEng E_vdwl E_coul E_long Temp Press Density 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342.76417 1.0155549 0.9965 0.47748 0.00021 -0.11958 + 1994000 -3341.8369 656.79775 -3998.6347 751.24903 14718.354 -19476.662 302.66763 37.484789 1.0223697 0.997 0.47784 0.00018 -0.11964 + 1995000 -3366.0572 669.48732 -4035.5445 787.73403 14643.871 -19476.235 308.51528 148.54782 1.0064857 0.9975 0.4782 0.00015 -0.1197 + 1996000 -3329.5645 637.54933 -3967.1138 784.44104 14716.789 -19477.031 293.79751 1208.8526 1.0095651 0.998 0.47856 0.00012 -0.11976 + 1997000 -3326.2038 666.95977 -3993.1636 789.22542 14685.724 -19474.707 307.35052 791.2801 0.9970575 0.9985 0.47892 9e-05 -0.11982 + 1998000 -3356.5918 674.29123 -4030.8831 792.43438 14644.469 -19478.975 310.72903 560.19863 1.0022682 0.999 0.47928 6e-05 -0.11988 + 1999000 -3336.1497 693.29302 -4029.4428 785.53778 14658.441 -19480.258 319.4855 693.48836 0.99799988 0.9995 0.47964 3e-05 -0.11994 + 2000000 -3360.6376 641.68928 -4002.3268 752.46928 14710.662 -19473.887 295.7053 -298.14802 0.98439168 1 0.48 0 -0.12 +Loop time of 5906.27 on 12 procs for 2000000 steps with 1089 atoms + +Performance: 29.257 ns/day, 0.820 hours/ns, 338.623 timesteps/s +93.2% CPU use with 12 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2733.6 | 2952.2 | 3147.4 | 193.4 | 49.98 +Bond | 1.9679 | 3.0374 | 5.0213 | 44.9 | 0.05 +Kspace | 1278.4 | 1477.9 | 1691.5 | 270.9 | 25.02 +Neigh | 213.89 | 214.62 | 215.16 | 2.3 | 3.63 +Comm | 560.08 | 566.61 | 580.66 | 28.2 | 9.59 +Output | 0.22809 | 0.23395 | 0.27605 | 2.6 | 0.00 +Modify | 562.68 | 574.16 | 583.19 | 28.1 | 9.72 +Other | | 117.5 | | | 1.99 + +Nlocal: 90.7500 ave 101 max 82 min +Histogram: 2 2 1 0 1 2 1 1 1 1 +Nghost: 3747.58 ave 3843 max 3651 min +Histogram: 1 0 0 4 1 2 1 1 1 1 +Neighs: 31717.5 ave 37062 max 27036 min +Histogram: 1 0 2 1 3 1 3 0 0 1 + +Total # of neighbors = 380610 +Ave neighs/atom = 349.50413 +Ave special neighs/atom = 2.0495868 +Neighbor list builds = 84203 +Dangerous builds = 0 + +# write_restart restart.*.lmp +write_data data.*.lmp +System init for write_data ... +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339) + G vector (1/distance) = 0.26717933 + grid = 12 12 12 + stencil order = 5 + estimated absolute RMS force accuracy = 0.026359987 + estimated relative force accuracy = 7.9382318e-05 + using double precision FFTW3 + 3d grid and FFT values/proc = 1859 144 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 4 4 4 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair lj/cut/coul/long, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (2) pair lj/cut/coul/long/soft, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) neighbor class addition, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Total wall time: 1:48:13 diff --git a/examples/USER/fep/CH4-CF4/fep10/fep10.fep b/examples/USER/fep/CH4-CF4/fep10/fep10.fep new file mode 100644 index 0000000000..f112bb0e67 --- /dev/null +++ b/examples/USER/fep/CH4-CF4/fep10/fep10.fep @@ -0,0 +1,22 @@ +# Time-averaged data for fix FEP +# TimeStep c_FEP[1] c_FEP[2] c_FEP[3] +100000 0.137272 8712.14 10903.6 +200000 0.108321 9166.67 10895.3 +300000 0.0832528 9556.53 10855.2 +400000 0.0544891 10066.4 10849.5 +500000 0.0344004 10432.6 10865.3 +600000 -0.0063993 11270.3 10881.3 +700000 -0.0633232 12495.9 10875.6 +800000 -0.0498311 12203.1 10878.1 +900000 -0.0855723 13133.8 10887.5 +1000000 -0.118751 13959.2 10844.1 +1100000 -0.134037 14376.7 10860.6 +1200000 -0.145443 14494.5 10848.6 +1300000 -0.134143 14189 10855.4 +1400000 -0.129561 13923.9 10830.6 +1500000 -0.132449 13883.2 10851.7 +1600000 -0.0731106 12459.2 10832.6 +1700000 -0.0310166 11575.4 10881.4 +1800000 -0.0130746 11185.2 10855.8 +1900000 -0.00967349 11135.5 10875.3 +2000000 -0.000553533 10919.7 10840.9 diff --git a/examples/USER/fep/CH4-CF4/fep10/in.fep10.lmp b/examples/USER/fep/CH4-CF4/fep10/in.fep10.lmp index e9952c5586..3dc03df44f 100644 --- a/examples/USER/fep/CH4-CF4/fep10/in.fep10.lmp +++ b/examples/USER/fep/CH4-CF4/fep10/in.fep10.lmp @@ -16,16 +16,16 @@ pair_style hybrid lj/cut/coul/long 10.0 10.0 lj/cut/coul/long/soft 1 0.5 10.0 10 pair_modify tail yes kspace_style pppm 1.0e-4 -pair_coeff 1 1 none # CF-C CF-C -pair_coeff 1 2 none # CF-C HD- -pair_coeff 1 3 none # CF-C F-D +pair_coeff 1 1 lj/cut/coul/long 0.0660 3.5000 # CF-C CF-C +pair_coeff 1 2 lj/cut/coul/long 0.0445 2.9580 # CF-C HD- +pair_coeff 1 3 lj/cut/coul/long 0.0591 3.2133 # CF-C F-D pair_coeff 1 4 lj/cut/coul/long 0.0000 1.8708 # CF-C Hw pair_coeff 1 5 lj/cut/coul/long 0.1013 3.3286 # CF-C Ow -pair_coeff 2 2 none # HD- HD- -pair_coeff 2 3 none # HD- F-D +pair_coeff 2 2 lj/cut/coul/long 0.0300 2.5000 # HD- HD- +pair_coeff 2 3 lj/cut/coul/long 0.0399 2.7157 # HD- F-D pair_coeff 2 4 lj/cut/coul/long/soft 0.0000 1.5811 0.0 # HD- Hw pair_coeff 2 5 lj/cut/coul/long/soft 0.0683 2.8131 0.0 # HD- Ow -pair_coeff 3 3 none # F-D F-D +pair_coeff 3 3 lj/cut/coul/long 0.0530 2.9500 # F-D F-D pair_coeff 3 4 lj/cut/coul/long/soft 0.0000 1.7176 1.0 # F-D Hw pair_coeff 3 5 lj/cut/coul/long/soft 0.0908 3.0559 1.0 # F-D Ow pair_coeff 4 4 lj/cut/coul/long 0.0000 1.0000 # Hw Hw @@ -45,15 +45,12 @@ fix SHAKE all shake 0.0001 20 0 b 3 a 4 fix NPT all npt temp ${TK} ${TK} 100 iso ${PBAR} ${PBAR} 500 -thermo_style custom step cpu etotal ke pe evdwl ecoul elong temp press density +thermo_style custom step etotal ke pe evdwl ecoul elong temp press density thermo 1000 run 200000 reset_timestep 0 -unfix NPT -fix NVT all nvt temp ${TK} ${TK} 100 - variable lambda equal ramp(1.0,0.0) variable minusl equal 1.0-v_lambda @@ -69,11 +66,12 @@ fix ADAPT all adapt/fep 100000 & atom charge 3 v_qF & after yes -fix PRINT all print 100000 "adapt lambda = ${lambda} qC = ${qC} qH = ${qH} qF = ${qF}" +thermo_style custom step etotal ke pe evdwl ecoul elong temp press density & + v_lambda v_qC v_qH v_qF variable dlambda equal -0.05 variable minusdl equal 0.05 -variable dqC equal 0.48*v_dlambda+0.24*v_dlambda +variable dqC equal (0.48+0.24)*v_dlambda variable dqH equal -0.06*v_dlambda variable dqF equal -0.12*v_dlambda @@ -82,9 +80,10 @@ compute FEP all fep ${TK} & pair lj/cut/coul/long/soft lambda 3 4*5 v_dlambda & atom charge 1 v_dqC & atom charge 2 v_dqH & - atom charge 3 v_dqF + atom charge 3 v_dqF & + volume yes -fix FEP all ave/time 20 4000 100000 c_FEP[1] c_FEP[2] file fep10.fep +fix FEP all ave/time 20 4000 100000 c_FEP[*] file fep10.fep dump TRAJ all custom 20000 dump.lammpstrj id mol type element xu yu zu dump_modify TRAJ element C H F H O diff --git a/examples/USER/fep/CH4-CF4/fep10/log.lammps b/examples/USER/fep/CH4-CF4/fep10/log.lammps new file mode 100644 index 0000000000..c794fcf9a4 --- /dev/null +++ b/examples/USER/fep/CH4-CF4/fep10/log.lammps @@ -0,0 +1,2484 @@ +LAMMPS (24 Dec 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/lammps/src/comm.cpp:94) + using 1 OpenMP thread(s) per MPI task +# created by fftool + +units real +boundary p p p + +atom_style full +bond_style harmonic +angle_style harmonic +special_bonds lj/coul 0.0 0.0 0.5 + +read_data data.1.lmp +Reading data file ... + orthogonal box = (-13.443762 -13.443762 -13.443762) to (13.443762 13.443762 13.443762) + 2 by 2 by 3 MPI processor grid + reading atoms ... + 1089 atoms + scanning bonds ... + 1 = max bonds/atom + scanning angles ... + 28 = max angles/atom + reading bonds ... + 728 bonds + reading angles ... + 388 angles +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0.5 + special bond factors coul: 0 0 0.5 + 8 = max # of 1-2 neighbors + 7 = max # of 1-3 neighbors + 7 = max # of 1-4 neighbors + 8 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_data CPU = 0.015 seconds +# read_restart restart.*.lmp +# reset_timestep 0 + +pair_style hybrid lj/cut/coul/long 10.0 10.0 lj/cut/coul/long/soft 1 0.5 10.0 10.0 10.0 +pair_modify tail yes +kspace_style pppm 1.0e-4 + +pair_coeff 1 1 lj/cut/coul/long 0.0660 3.5000 # CF-C CF-C +pair_coeff 1 2 lj/cut/coul/long 0.0445 2.9580 # CF-C HD- +pair_coeff 1 3 lj/cut/coul/long 0.0591 3.2133 # CF-C F-D +pair_coeff 1 4 lj/cut/coul/long 0.0000 1.8708 # CF-C Hw +pair_coeff 1 5 lj/cut/coul/long 0.1013 3.3286 # CF-C Ow +pair_coeff 2 2 lj/cut/coul/long 0.0300 2.5000 # HD- HD- +pair_coeff 2 3 lj/cut/coul/long 0.0399 2.7157 # HD- F-D +pair_coeff 2 4 lj/cut/coul/long/soft 0.0000 1.5811 0.0 # HD- Hw +pair_coeff 2 5 lj/cut/coul/long/soft 0.0683 2.8131 0.0 # HD- Ow +pair_coeff 3 3 lj/cut/coul/long 0.0530 2.9500 # F-D F-D +pair_coeff 3 4 lj/cut/coul/long/soft 0.0000 1.7176 1.0 # F-D Hw +pair_coeff 3 5 lj/cut/coul/long/soft 0.0908 3.0559 1.0 # F-D Ow +pair_coeff 4 4 lj/cut/coul/long 0.0000 1.0000 # Hw Hw +pair_coeff 4 5 lj/cut/coul/long 0.0000 1.7792 # Hw Ow +pair_coeff 5 5 lj/cut/coul/long 0.1554 3.1655 # Ow Ow + +variable TK equal 300.0 +variable PBAR equal 1.0 + +neighbor 2.0 bin + +timestep 1.0 + +velocity all create ${TK} 12345 +velocity all create 300 12345 + +fix SHAKE all shake 0.0001 20 0 b 3 a 4 + 0 = # of size 2 clusters + 0 = # of size 3 clusters + 0 = # of size 4 clusters + 360 = # of frozen angles + find clusters CPU = 0.001 seconds + +fix NPT all npt temp ${TK} ${TK} 100 iso ${PBAR} ${PBAR} 500 +fix NPT all npt temp 300 ${TK} 100 iso ${PBAR} ${PBAR} 500 +fix NPT all npt temp 300 300 100 iso ${PBAR} ${PBAR} 500 +fix NPT all npt temp 300 300 100 iso 1 ${PBAR} 500 +fix NPT all npt temp 300 300 100 iso 1 1 500 + +thermo_style custom step etotal ke pe evdwl ecoul elong temp press density +thermo 1000 + +run 200000 +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339) + G vector (1/distance) = 0.27021277 + grid = 15 15 15 + stencil order = 5 + estimated absolute RMS force accuracy = 0.016919794 + estimated relative force accuracy = 5.0953457e-05 + using double precision FFTW3 + 3d grid and FFT values/proc = 2352 450 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 5 5 5 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair lj/cut/coul/long, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (2) pair lj/cut/coul/long/soft, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) neighbor class addition, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 16.37 | 16.38 | 16.39 Mbytes +Step TotEng KinEng PotEng E_vdwl E_coul E_long Temp Press Density + 0 796.45148 972.9364 -176.48492 -201.60386 19459.424 -19434.493 448.35165 1111.1116 0.56189244 + 1000 -3137.174 617.28966 -3754.4636 775.70717 15120.529 -19651.539 284.46138 234.96113 0.8036709 + 2000 -3276.4234 641.32256 -3917.7459 751.03162 14987.012 -19657.347 295.53631 74.246561 0.95940486 + 3000 -3344.7647 655.67451 -4000.4393 722.61082 14934.713 -19658.889 302.15002 -668.98748 0.97525111 + 4000 -3329.3372 669.38236 -3998.7196 766.90691 14892.648 -19659.221 308.46691 68.476393 0.98537187 + 5000 -3284.8346 666.24224 -3951.0768 733.71768 14973.11 -19659.051 307.01987 -210.71817 0.9857541 + 6000 -3332.7706 677.96139 -4010.732 776.73605 14869.568 -19658.321 312.42032 -28.984996 0.9761603 + 7000 -3385.9008 636.92323 -4022.824 822.09215 14809.969 -19655.868 293.50899 1315.174 1.0045463 + 8000 -3432.7582 652.13946 -4084.8977 792.90184 14784.77 -19663.308 300.52098 171.74504 1.0083786 + 9000 -3372.9394 642.79844 -4015.7378 763.7926 14877.365 -19657.892 296.21642 11.438126 0.99149436 + 10000 -3360.95 640.53103 -4001.481 743.68857 14914.633 -19660.894 295.17155 -528.65739 0.98337356 + 11000 -3374.6046 640.08549 -4014.6901 771.61231 14872.599 -19660.053 294.96623 564.27238 1.0181638 + 12000 -3311.3632 660.50157 -3971.8648 731.94432 14956.66 -19661.422 304.37444 313.33466 1.0210757 + 13000 -3381.3113 630.21256 -4011.5238 777.09053 14871.001 -19660.806 290.41656 459.90117 1.0155071 + 14000 -3387.9258 655.6625 -4043.5883 787.87261 14826.636 -19660.279 302.14448 426.93604 1.0023424 + 15000 -3361.1521 639.7612 -4000.9133 758.28261 14898.477 -19660.825 294.81679 521.84404 1.0247838 + 16000 -3389.8388 648.73303 -4038.5718 784.89421 14837.725 -19663.587 298.95122 412.49791 1.0047224 + 17000 -3285.5184 682.68662 -3968.205 741.24607 14949.552 -19660.579 314.59782 -63.901957 0.9997234 + 18000 -3365.6832 637.27623 -4002.9594 791.30655 14863.23 -19659.828 293.67166 538.9356 0.99861148 + 19000 -3366.8362 657.17381 -4024.01 694.04208 14939.215 -19658.372 302.84093 -1442.5502 0.98450314 + 20000 -3308.9271 649.27421 -3958.2013 775.93001 14922.481 -19659.267 299.20061 421.60633 0.97783819 + 21000 -3302.9713 641.44437 -3944.4157 731.65794 14982.087 -19659.037 295.59244 251.20854 1.0159042 + 22000 -3346.4921 641.46103 -3987.9531 753.77802 14916.096 -19660.744 295.60011 195.02526 0.99654075 + 23000 -3422.1086 620.26433 -4042.3729 719.41672 14895.98 -19661.32 285.83218 -1036.0805 0.99481974 + 24000 -3396.7679 637.73877 -4034.5067 745.48672 14877.62 -19660.48 293.88481 -809.38908 0.99385275 + 25000 -3378.7951 650.6991 -4029.4942 729.11489 14897.401 -19659.346 299.85723 -532.89655 1.0035854 + 26000 -3351.6229 652.65669 -4004.2796 754.53302 14898.1 -19660.62 300.75933 157.46894 1.0160449 + 27000 -3400.3587 650.92745 -4051.2861 711.19845 14895.279 -19659.918 299.96246 -922.0713 1.0211154 + 28000 -3356.5518 635.11283 -3991.6647 702.75571 14964.179 -19660.204 292.67471 -973.07424 1.0015755 + 29000 -3307.582 666.28725 -3973.8692 731.92317 14949.657 -19660.65 307.04061 -863.1943 0.97296234 + 30000 -3368.8316 643.31549 -4012.1471 802.01738 14843.665 -19661.651 296.45469 957.26649 1.0025427 + 31000 -3355.936 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198000 -3280.6737 667.84991 -3948.5237 721.09287 14984.947 -19657.751 307.76072 -372.17558 1.0083832 + 199000 -3353.5271 646.52939 -4000.0565 763.56646 14890.737 -19658.516 297.93573 90.341544 1.0047352 + 200000 -3429.7279 650.20138 -4079.9293 778.52437 14798.897 -19661.287 299.62787 450.35651 1.0265565 +Loop time of 593.502 on 12 procs for 200000 steps with 1089 atoms + +Performance: 29.115 ns/day, 0.824 hours/ns, 336.983 timesteps/s +93.0% CPU use with 12 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 250.43 | 272.64 | 290.68 | 84.1 | 45.94 +Bond | 0.17363 | 0.32522 | 0.78092 | 39.2 | 0.05 +Kspace | 131.23 | 148.53 | 171.54 | 115.0 | 25.03 +Neigh | 21.673 | 21.699 | 21.732 | 0.4 | 3.66 +Comm | 55.499 | 62.335 | 65.325 | 47.0 | 10.50 +Output | 0.011747 | 0.012142 | 0.015849 | 1.0 | 0.00 +Modify | 61.211 | 69.793 | 87.29 | 119.9 | 11.76 +Other | | 18.17 | | | 3.06 + +Nlocal: 90.7500 ave 99 max 85 min +Histogram: 3 0 2 1 1 1 2 1 0 1 +Nghost: 3840.92 ave 3901 max 3811 min +Histogram: 5 0 1 1 1 1 1 1 0 1 +Neighs: 33120.1 ave 37893 max 30075 min +Histogram: 2 1 1 3 2 1 1 0 0 1 + +Total # of neighbors = 397441 +Ave neighs/atom = 364.95960 +Ave special neighs/atom = 2.0495868 +Neighbor list builds = 8482 +Dangerous builds = 4 + +reset_timestep 0 + +variable lambda equal ramp(1.0,0.0) +variable minusl equal 1.0-v_lambda +variable qC equal 0.48*v_lambda-0.24*(1.0-v_lambda) +variable qH equal 0.06*(1.0-v_lambda) +variable qF equal -0.12*v_lambda + +fix ADAPT all adapt/fep 100000 pair lj/cut/coul/long/soft lambda 2 4*5 v_minusl pair lj/cut/coul/long/soft lambda 3 4*5 v_lambda atom charge 1 v_qC atom charge 2 v_qH atom charge 3 v_qF after yes + +thermo_style custom step etotal ke pe evdwl ecoul elong temp press density v_lambda v_qC v_qH v_qF + +variable dlambda equal -0.05 +variable minusdl equal 0.05 +variable dqC equal (0.48+0.24)*v_dlambda +variable dqH equal -0.06*v_dlambda +variable dqF equal -0.12*v_dlambda + +compute FEP all fep ${TK} pair lj/cut/coul/long/soft lambda 2 4*5 v_minusdl pair lj/cut/coul/long/soft lambda 3 4*5 v_dlambda atom charge 1 v_dqC atom charge 2 v_dqH atom charge 3 v_dqF volume yes +compute FEP all fep 300 pair lj/cut/coul/long/soft lambda 2 4*5 v_minusdl pair lj/cut/coul/long/soft lambda 3 4*5 v_dlambda atom charge 1 v_dqC atom charge 2 v_dqH atom charge 3 v_dqF volume yes + +fix FEP all ave/time 20 4000 100000 c_FEP[*] file fep10.fep + +dump TRAJ all custom 20000 dump.lammpstrj id mol type element xu yu zu +dump_modify TRAJ element C H F H O + +run 2000000 +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339) + G vector (1/distance) = 0.26835398 + grid = 12 12 12 + stencil order = 5 + estimated absolute RMS force accuracy = 0.025279937 + estimated relative force accuracy = 7.6129779e-05 + using double precision FFTW3 + 3d grid and FFT values/proc = 1859 144 +FEP settings ... + temperature = 300.000000 + tail no + lj/cut/coul/long/soft lambda 2-2 4-5 + lj/cut/coul/long/soft lambda 3-3 4-5 + 1-1 charge + 2-2 charge + 3-3 charge +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 4 4 4 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair lj/cut/coul/long, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (2) pair lj/cut/coul/long/soft, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) neighbor class addition, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 17.62 | 17.63 | 17.63 Mbytes +Step TotEng KinEng PotEng E_vdwl E_coul E_long Temp Press Density v_lambda v_qC v_qH v_qF + 0 -3429.7922 650.20138 -4079.9936 778.52437 14663.799 -19526.253 299.62787 652.44739 1.0265565 1 0.48 0 -0.12 + 1000 -3316.147 658.1231 -3974.2701 736.85109 14807.902 -19523.733 303.27838 -374.05834 0.98874986 0.9995 0.47964 3e-05 -0.11994 + 2000 -3346.1753 662.04028 -4008.2156 772.1381 14740.56 -19523.952 305.08351 230.29372 0.99048821 0.999 0.47928 6e-05 -0.11988 + 3000 -3395.5137 623.68458 -4019.1983 758.32054 14742.14 -19523.896 287.40831 62.534607 0.99632008 0.9985 0.47892 9e-05 -0.11982 + 4000 -3407.0775 605.53996 -4012.6174 747.45276 14762.93 -19526.467 279.04685 -492.73002 1.0001818 0.998 0.47856 0.00012 -0.11976 + 5000 -3315.5869 667.24823 -3982.8351 724.51674 14810.461 -19522.26 307.48345 -534.4498 0.99131131 0.9975 0.4782 0.00015 -0.1197 + 6000 -3407.633 668.39348 -4076.0265 764.76222 14681.94 -19526.786 308.01121 -66.777361 1.0153356 0.997 0.47784 0.00018 -0.11964 + 7000 -3347.0654 655.01919 -4002.0846 762.70996 14755.155 -19525.1 301.84803 524.3365 1.0134287 0.9965 0.47748 0.00021 -0.11958 + 8000 -3388.4634 672.62935 -4061.0928 801.69089 14658.926 -19526.326 309.9632 941.71243 1.0157886 0.996 0.47712 0.00024 -0.11952 + 9000 -3349.0774 651.73515 -4000.8126 714.79969 14806.582 -19525.625 300.33467 -951.30645 0.99889458 0.9955 0.47676 0.00027 -0.11946 + 10000 -3344.2617 671.03066 -4015.2923 748.1027 14761.18 -19527.63 309.22649 -217.88653 0.99331505 0.995 0.4764 0.0003 -0.1194 + 11000 -3388.9249 630.6195 -4019.5444 781.24009 14720.119 -19525.396 290.60409 647.52766 1.018833 0.9945 0.47604 0.00033 -0.11934 + 12000 -3316.6725 674.94198 -3991.6145 740.21313 14790.934 -19526.62 311.02891 247.56906 1.0229001 0.994 0.47568 0.00036 -0.11928 + 13000 -3331.0683 694.54026 -4025.6086 743.59379 14754.047 -19528.066 320.06025 -269.57483 1.0012756 0.9935 0.47532 0.00039 -0.11922 + 14000 -3372.8192 654.88878 -4027.708 879.85374 14613.357 -19525.419 301.78793 2565.0727 1.0214491 0.993 0.47496 0.00042 -0.11916 + 15000 -3394.0234 632.76675 -4026.7901 741.28147 14754.354 -19525.677 291.59359 -121.18489 1.0106721 0.9925 0.4746 0.00045 -0.1191 + 16000 -3380.2598 621.41848 -4001.6783 764.34931 14754.516 -19524.847 286.36404 283.5008 1.0142803 0.992 0.47424 0.00048 -0.11904 + 17000 -3343.1928 643.01398 -3986.2067 766.74629 14769.036 -19525.243 296.31575 574.08533 1.0086823 0.9915 0.47388 0.00051 -0.11898 + 18000 -3283.0501 695.20455 -3978.2547 719.06398 14823.548 -19523.402 320.36638 -237.4498 1.0061319 0.991 0.47352 0.00054 -0.11892 + 19000 -3356.1499 648.68202 -4004.8319 742.16729 14771.989 -19521.159 298.92771 -99.795964 1.0149363 0.9905 0.47316 0.00057 -0.11886 + 20000 -3368.7851 671.11654 -4039.9016 769.60969 14710.973 -19524.276 309.26606 416.47459 1.0162699 0.99 0.4728 0.0006 -0.1188 + 21000 -3299.5729 658.1902 -3957.7631 782.2327 14782.407 -19525.62 303.3093 1071.3053 1.0035771 0.9895 0.47244 0.00063 -0.11874 + 22000 -3379.704 655.41174 -4035.1157 773.00058 14715.678 -19526.74 302.02892 -180.7041 0.97379694 0.989 0.47208 0.00066 -0.11868 + 23000 -3332.7458 649.99945 -3982.7453 764.36913 14773.902 -19525.066 299.53482 221.18832 0.98295716 0.9885 0.47172 0.00069 -0.11862 + 24000 -3332.7728 665.48827 -3998.2611 727.13455 14797.435 -19525.393 306.67242 -665.05711 0.99247118 0.988 0.47136 0.00072 -0.11856 + 25000 -3331.4489 639.2815 -3970.7304 747.05129 14802.546 -19524.678 294.59573 74.514679 0.97949206 0.9875 0.471 0.00075 -0.1185 + 26000 -3315.8965 676.6702 -3992.5667 736.52423 14793.158 -19526.328 311.82531 -268.41046 1.0064695 0.987 0.47064 0.00078 -0.11844 + 27000 -3375.5744 637.93345 -4013.5078 808.70132 14697.848 -19526.133 293.97452 1264.2137 1.0237858 0.9865 0.47028 0.00081 -0.11838 + 28000 -3330.9842 652.95273 -3983.9369 745.64061 14792.918 -19527.075 300.89576 147.37817 1.0073478 0.986 0.46992 0.00084 -0.11832 + 29000 -3341.6179 679.50986 -4021.1277 748.47673 14747.938 -19522.419 313.13389 -408.78642 1.0010407 0.9855 0.46956 0.00087 -0.11826 + 30000 -3425.7144 651.67542 -4077.3898 767.2653 14673.532 -19523.388 300.30714 -582.28209 0.99497661 0.985 0.4692 0.0009 -0.1182 + 31000 -3375.7436 625.36405 -4001.1077 813.90981 14704.239 -19525.488 288.18225 947.74344 0.99482559 0.9845 0.46884 0.00093 -0.11814 + 32000 -3336.3186 650.19288 -3986.5115 716.52359 14816.89 -19524.033 299.62395 -800.81289 0.99410777 0.984 0.46848 0.00096 -0.11808 + 33000 -3342.8213 651.41861 -3994.2399 734.01766 14793.177 -19523.14 300.1888 -520.651 0.98979761 0.9835 0.46812 0.00099 -0.11802 + 34000 -3330.6458 663.40144 -3994.0473 804.34206 14720.599 -19522.914 305.71076 1454.6935 1.0091323 0.983 0.46776 0.00102 -0.11796 + 35000 -3363.7457 631.47365 -3995.2193 740.98515 14785.072 -19525.693 290.9977 -442.7447 0.98836742 0.9825 0.4674 0.00105 -0.1179 + 36000 -3333.7323 653.45224 -3987.1845 747.00728 14788.459 -19526.52 301.12594 47.7627 1.006325 0.982 0.46704 0.00108 -0.11784 + 37000 -3351.8495 666.97891 -4018.8284 741.08423 14759.72 -19525.933 307.35934 31.73107 1.0087614 0.9815 0.46668 0.00111 -0.11778 + 38000 -3343.8362 629.03765 -3972.8738 772.3556 14776.905 -19527.508 289.87513 510.06236 0.99225864 0.981 0.46632 0.00114 -0.11772 + 39000 -3305.2908 659.2338 -3964.5246 767.43662 14786.512 -19524.224 303.79022 534.33232 0.99994426 0.9805 0.46596 0.00117 -0.11766 + 40000 -3325.7031 663.11915 -3988.8223 755.24634 14775.906 -19525.304 305.58068 165.20041 1.0079548 0.98 0.4656 0.0012 -0.1176 + 41000 -3291.4732 684.67697 -3976.1502 727.97422 14814.226 -19524.298 315.51502 38.990536 0.99616134 0.9795 0.46524 0.00123 -0.11754 + 42000 -3342.6418 652.58623 -3995.228 711.16249 14813.521 -19526.161 300.72686 -826.06443 0.99099131 0.979 0.46488 0.00126 -0.11748 + 43000 -3313.3322 672.59457 -3985.9267 767.16527 14766.742 -19525.403 309.94717 383.68079 1.0085393 0.9785 0.46452 0.00129 -0.11742 + 44000 -3428.0372 608.73228 -4036.7695 799.79542 14684.949 -19526.926 280.51795 831.71927 1.0158309 0.978 0.46416 0.00132 -0.11736 + 45000 -3328.4628 617.08608 -3945.5489 706.65853 14866.473 -19523.234 284.36757 -588.77586 0.99537853 0.9775 0.4638 0.00135 -0.1173 + 46000 -3320.1 661.62304 -3981.723 722.38962 14816.748 -19524.586 304.89124 -630.53844 1.0044489 0.977 0.46344 0.00138 -0.11724 + 47000 -3362.2712 635.99723 -3998.2685 776.41216 14745.944 -19525.879 293.08227 485.97845 1.0008195 0.9765 0.46308 0.00141 -0.11718 + 48000 -3431.041 626.32984 -4057.3708 769.63463 14694.175 -19525.316 288.62731 -718.26793 0.98948261 0.976 0.46272 0.00144 -0.11712 + 49000 -3378.4163 643.75979 -4022.1761 804.11682 14694.209 -19523.892 296.65944 574.36439 0.99562959 0.9755 0.46236 0.00147 -0.11706 + 50000 -3410.8796 624.62545 -4035.505 726.10793 14760.837 -19526.439 287.84189 -983.15774 0.98588725 0.975 0.462 0.0015 -0.117 + 51000 -3368.8633 648.51216 -4017.3754 782.5394 14722.971 -19525.837 298.84944 255.6867 1.0052081 0.9745 0.46164 0.00153 -0.11694 + 52000 -3379.8134 666.14958 -4045.963 767.93117 14707.672 -19524.484 306.97717 -46.940422 0.99723544 0.974 0.46128 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-3984.4311 687.47057 14836.747 -19514.887 306.36483 -1818.1311 0.97504978 0.0185 -0.22668 0.05889 -0.00222 + 1964000 -3450.0922 636.10069 -4086.1929 801.65471 14619.432 -19513.165 293.12995 122.89 1.0058733 0.018 -0.22704 0.05892 -0.00216 + 1965000 -3383.0198 635.14834 -4018.1681 735.78473 14754.628 -19513.123 292.69108 -218.84875 1.0116609 0.0175 -0.2274 0.05895 -0.0021 + 1966000 -3350.082 664.57757 -4014.6595 782.32486 14711.24 -19513.239 306.25275 398.0497 0.99912187 0.017 -0.22776 0.05898 -0.00204 + 1967000 -3382.0014 650.42426 -4032.4257 807.02834 14666.785 -19511.314 299.73058 560.80377 1.0049448 0.0165 -0.22812 0.05901 -0.00198 + 1968000 -3360.9038 698.24583 -4059.1496 717.86043 14730.031 -19512.701 321.76786 -1020.1849 1.0164553 0.016 -0.22848 0.05904 -0.00192 + 1969000 -3375.9654 607.9969 -3983.9623 683.40537 14841.489 -19514.205 280.17906 -1270.4944 0.99511213 0.0155 -0.22884 0.05907 -0.00186 + 1970000 -3324.381 680.6495 -4005.0305 765.58538 14738.691 -19514.206 313.65907 215.23003 1.0022697 0.015 -0.2292 0.0591 -0.0018 + 1971000 -3378.422 670.82895 -4049.251 759.68696 14699.226 -19515.587 309.13353 -338.95286 1.0010231 0.0145 -0.22956 0.05913 -0.00174 + 1972000 -3314.9636 684.18635 -3999.15 715.71413 14791.022 -19509.538 315.28893 -714.38633 0.99430944 0.014 -0.22992 0.05916 -0.00168 + 1973000 -3355.8756 646.15861 -4002.0342 789.38644 14718.241 -19513.884 297.76487 596.5129 1.001709 0.0135 -0.23028 0.05919 -0.00162 + 1974000 -3350.6197 646.94585 -3997.5656 768.57552 14738.914 -19512.385 298.12764 580.2788 1.0119403 0.013 -0.23064 0.05922 -0.00156 + 1975000 -3383.9394 623.25227 -4007.1916 783.87537 14718.304 -19513.527 287.20909 211.70391 0.99268413 0.0125 -0.231 0.05925 -0.0015 + 1976000 -3340.5208 660.11215 -4000.6329 804.04086 14703.277 -19513.699 304.19498 860.50953 0.98894151 0.012 -0.23136 0.05928 -0.00144 + 1977000 -3415.9422 641.61569 -4057.5579 745.87443 14708.085 -19514.485 295.67139 -493.96616 1.0009242 0.0115 -0.23172 0.05931 -0.00138 + 1978000 -3384.7971 642.45721 -4027.2544 791.74999 14689.168 -19514.153 296.05918 648.26298 1.0171043 0.011 -0.23208 0.05934 -0.00132 + 1979000 -3383.9484 668.78414 -4052.7326 729.00482 14729.453 -19515.042 308.19124 -872.86526 1.0090904 0.0105 -0.23244 0.05937 -0.00126 + 1980000 -3423.0478 638.96765 -4062.0154 734.97726 14708.815 -19511.87 294.4511 -833.46967 0.98601625 0.01 -0.2328 0.0594 -0.0012 + 1981000 -3432.9124 627.74413 -4060.6565 725.05056 14722.438 -19513.286 289.27905 -1072.7844 1.0063827 0.0095 -0.23316 0.05943 -0.00114 + 1982000 -3333.5074 650.32736 -3983.8347 715.25286 14806.545 -19511.736 299.68592 -768.30199 0.99640626 0.009 -0.23352 0.05946 -0.00108 + 1983000 -3318.9243 663.30397 -3982.2283 766.27795 14759.714 -19512.359 305.66585 400.93265 1.0143838 0.0085 -0.23388 0.05949 -0.00102 + 1984000 -3327.8544 638.49178 -3966.3462 706.84427 14834.328 -19512.777 294.23182 -563.35201 1.0021225 0.008 -0.23424 0.05952 -0.00096 + 1985000 -3316.3082 667.1638 -3983.472 781.57141 14741.439 -19511.257 307.44454 1108.4228 1.0147735 0.0075 -0.2346 0.05955 -0.0009 + 1986000 -3359.799 654.0139 -4013.8129 755.46507 14740.399 -19514.718 301.38476 -767.47996 0.97481387 0.007 -0.23496 0.05958 -0.00084 + 1987000 -3338.3465 640.61379 -3978.9603 740.9514 14786.268 -19511.954 295.20968 63.240693 1.0014847 0.0065 -0.23532 0.05961 -0.00078 + 1988000 -3386.0627 670.81503 -4056.8778 785.38211 14668.07 -19513.994 309.12712 438.14504 1.0175472 0.006 -0.23568 0.05964 -0.00072 + 1989000 -3393.7389 660.55498 -4054.2939 812.94272 14639.956 -19512.764 304.39905 757.18301 1.0199076 0.0055 -0.23604 0.05967 -0.00066 + 1990000 -3381.604 633.57831 -4015.1823 710.12738 14785.109 -19514.744 291.96757 -1180.5073 0.99682796 0.005 -0.2364 0.0597 -0.0006 + 1991000 -3320.8565 666.95176 -3987.8083 716.52836 14801.887 -19512.748 307.34683 -731.1691 1.0104041 0.0045 -0.23676 0.05973 -0.00054 + 1992000 -3390.8049 647.8865 -4038.6914 769.43725 14700.547 -19512.945 298.56112 462.08567 1.0378717 0.004 -0.23712 0.05976 -0.00048 + 1993000 -3380.8313 648.182 -4029.0133 813.98714 14663.027 -19512.562 298.69729 1003.0657 1.0185095 0.0035 -0.23748 0.05979 -0.00042 + 1994000 -3334.6508 639.76272 -3974.4135 705.87716 14827.452 -19514.786 294.81749 -574.4086 1.0139231 0.003 -0.23784 0.05982 -0.00036 + 1995000 -3369.2521 659.95155 -4029.2037 765.16172 14713.58 -19516.554 304.12098 584.96703 1.0279924 0.0025 -0.2382 0.05985 -0.0003 + 1996000 -3366.8372 653.9485 -4020.7857 686.42484 14798.949 -19512.114 301.35463 -1590.9845 0.99476263 0.002 -0.23856 0.05988 -0.00024 + 1997000 -3361.5882 645.94288 -4007.5311 775.07709 14726.214 -19514.024 297.66545 403.49137 1.0105895 0.0015 -0.23892 0.05991 -0.00018 + 1998000 -3409.9572 657.56765 -4067.5248 804.88678 14634.477 -19512.308 303.02242 480.88575 1.0044005 0.001 -0.23928 0.05994 -0.00012 + 1999000 -3401.9817 633.53895 -4035.5207 829.13487 14641.945 -19511.251 291.94943 1642.859 1.0234578 0.0005 -0.23964 0.05997 -6e-05 + 2000000 -3374.8975 656.57425 -4031.4718 764.1913 14714.782 -19517.051 302.56464 -75.447363 1.0058628 0 -0.24 0.06 -0 +Loop time of 5880.22 on 12 procs for 2000000 steps with 1089 atoms + +Performance: 29.387 ns/day, 0.817 hours/ns, 340.124 timesteps/s +93.1% CPU use with 12 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2854.2 | 2993.6 | 3158.6 | 171.6 | 50.91 +Bond | 2.3145 | 3.1203 | 4.6014 | 45.1 | 0.05 +Kspace | 1269.4 | 1438.6 | 1580.2 | 250.2 | 24.46 +Neigh | 213.44 | 213.81 | 214.14 | 1.7 | 3.64 +Comm | 549.05 | 554.8 | 559.96 | 14.0 | 9.44 +Output | 0.23146 | 0.23606 | 0.27525 | 2.4 | 0.00 +Modify | 544.13 | 558.19 | 564.47 | 20.9 | 9.49 +Other | | 118 | | | 2.01 + +Nlocal: 90.7500 ave 101 max 83 min +Histogram: 1 2 2 1 1 0 3 1 0 1 +Nghost: 3768.25 ave 3793 max 3737 min +Histogram: 1 0 1 3 1 0 2 0 1 3 +Neighs: 32469.1 ave 35436 max 29500 min +Histogram: 1 0 1 4 1 1 0 2 1 1 + +Total # of neighbors = 389629 +Ave neighs/atom = 357.78604 +Ave special neighs/atom = 2.0495868 +Neighbor list builds = 84201 +Dangerous builds = 0 + +# write_restart restart.*.lmp +write_data data.*.lmp +System init for write_data ... +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339) + G vector (1/distance) = 0.26778419 + grid = 12 12 12 + stencil order = 5 + estimated absolute RMS force accuracy = 0.025784596 + estimated relative force accuracy = 7.7649546e-05 + using double precision FFTW3 + 3d grid and FFT values/proc = 1859 144 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 4 4 4 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair lj/cut/coul/long, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (2) pair lj/cut/coul/long/soft, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) neighbor class addition, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Total wall time: 1:47:53 diff --git a/examples/USER/fep/CH4hyd/README b/examples/USER/fep/CH4hyd/README.md similarity index 73% rename from examples/USER/fep/CH4hyd/README rename to examples/USER/fep/CH4hyd/README.md index ed2b5d0308..3714d7ff07 100644 --- a/examples/USER/fep/CH4hyd/README +++ b/examples/USER/fep/CH4hyd/README.md @@ -2,13 +2,14 @@ Free Energy of Hydration of Methane =================================== Example calculation of the free energy of hydration of methane with -LAMMPS using *compute fep* and *fix adapt/fep*. +LAMMPS using *compute fep*, *fix adapt/fep* and *pair lj/cut/coul/long/soft*. Methane is represented by the 5-site OPLS-AA model (1 molecule). Water is represented by the 4-site TIP4P-Ew model (360 molecules). Interactions -of sites that are being created or deleted are treated using soft-core -verions of the Lennard-Jones and Coulomb potentials (*pair -lj/cut/coul/long/soft*) in order to avoid singularities. +of sites that are being created or deleted are treated using Lennard-Jones +and Coulomb potentials with soft cores (*pair lj/cut/coul/long/soft*) +in order to avoid singularities. Trajectories are at constant NpT, so +corrections for the fluctuating volume are included. The following directories contain input files and results for calculations using free-energy perturbation (FEP) and @@ -30,28 +31,26 @@ finite-difference thermodynamic integration (FDTI): * `fdti10` -- Calculation using TI/FDTI, deletion a methane molecule. Results in `fdti10.fep` -The free-energy profiles can be observed by plotting the values in the -third column of the results files. The Python scripts `fep.py`, -`nti.py` and `fdti.py` found in the `tools` directory can be used to -calculate the free-energy differences corresponding to the above -transformations: +The Python scripts `fep.py`, `fdti.py` and `fti.py` found in the +`tools` directory can be used to calculate the free-energy differences +corresponding to the transformations above: fep.py 300 < fep01.fep fep.py 300 < fep10.fep - nti.py 300 0.002 < fdti01.fep - - nti.py 300 0.002 < fdti10.fep - fdti.py 300 0.002 < fdti01.fep fdti.py 300 0.002 < fdti10.fep + nti.py 300 0.002 < fdti01.fep + + nti.py 300 0.002 < fdti10.fep + The outputs are in kcal/mol and can be compared with the experimental value of 2.0 kcal/mol, or with a simulation value from the literature obtained with the same force field models used here: 2.27 kcal/mol -[MR Shirts, VS Pande, J Chem Phys 122 (2005) 134508]. +[MR Shirts, VS Pande, J Chem Phys 122 (2005) 134508](https://doi.org/10.1063/1.1877132). These example calculations are for tutorial purposes only. The results may not be of research quality (not enough sampling, size of the step diff --git a/examples/USER/fep/README b/examples/USER/fep/README index a3b55c9b4a..1471fb2d77 100644 --- a/examples/USER/fep/README +++ b/examples/USER/fep/README @@ -1,11 +1,11 @@ compute fep examples ==================== -* `CH4hyd` -- free energy of hydration of methane (very simple). FEP +* `CH4hyd` -- free energy of hydration of methane (simple). FEP and FDTI methods. * `CH4-CF4` -- free energy difference of transforming methane into - perfluoromethane, in water (simple). BAR method. + perfluoromethane, in water (quite simple). FEP, FDTI and BAR methods. * `CC-CO` -- free energy difference of transforming ethane into methanol, in water (more complex). FEP, TI and BAR methods. From f1e01274b1670f44e9dcfccaa79f823a5f907043 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 8 Mar 2021 12:15:21 -0500 Subject: [PATCH 105/249] fix pyx file location --- src/MLIAP/mliap_model_python_couple.pyx | 0 src/PYTHON/mliap_model_python_couple.pyx | 120 ----------------------- 2 files changed, 120 deletions(-) mode change 100755 => 100644 src/MLIAP/mliap_model_python_couple.pyx delete mode 100644 src/PYTHON/mliap_model_python_couple.pyx diff --git a/src/MLIAP/mliap_model_python_couple.pyx b/src/MLIAP/mliap_model_python_couple.pyx old mode 100755 new mode 100644 diff --git a/src/PYTHON/mliap_model_python_couple.pyx b/src/PYTHON/mliap_model_python_couple.pyx deleted file mode 100644 index 1f04964ef6..0000000000 --- a/src/PYTHON/mliap_model_python_couple.pyx +++ /dev/null @@ -1,120 +0,0 @@ -# cython: language_level=3 -# distutils: language = c++ - -cimport cython - -import pickle - -# For converting C arrays to numpy arrays -import numpy as np - -# For converting void * to integer for tracking object identity -from libc.stdint cimport uintptr_t - -from libcpp.string cimport string - - -cdef extern from "mliap_data.h" namespace "LAMMPS_NS": - cdef cppclass MLIAPData: - # Array shapes - int natoms - int ndescriptors - - # Input data - int * ielems # types for all atoms in list - double ** descriptors # descriptors for all atoms in list - - # Output data to write to - double ** betas # betas for all atoms in list - double * eatoms # energy for all atoms in list - double energy - -cdef extern from "mliap_model_python.h" namespace "LAMMPS_NS": - cdef cppclass MLIAPModelPython: - void connect_param_counts() - - -class MLIAPPYModelNotLinked(Exception): pass - - -LOADED_MODELS = {} - -cdef object c_id(MLIAPModelPython * c_model): - """ - Use python-style id of object to keep track of identity. - Note, this is probably not a perfect general strategy but it should work fine with LAMMPS pair styles. - """ - return int( c_model) - -cdef object retrieve(MLIAPModelPython * c_model) with gil: - try: - model = LOADED_MODELS[c_id(c_model)] - except KeyError as ke: - raise KeyError("Model has not been loaded.") from ke - if model is None: - raise MLIAPPYModelNotLinked("Model not linked, connect the model from the python side.") - return model - -cdef public int MLIAPPY_load_model(MLIAPModelPython * c_model, char* fname) with gil: - str_fname = fname.decode('utf-8') # Python 3 only; not Python 2 not supported. - if str_fname == "LATER": - model = None - returnval = 0 - else: - if str_fname.endswith(".pt") or str_fname.endswith('.pth'): - import torch - model = torch.load(str_fname) - else: - with open(str_fname,'rb') as pfile: - model = pickle.load(pfile) - returnval = 1 - LOADED_MODELS[c_id(c_model)] = model - return returnval - -def load_from_python(model): - unloaded_models = [k for k, v in LOADED_MODELS.items() if v is None] - num_models = len(unloaded_models) - cdef MLIAPModelPython * lmp_model - - if num_models == 0: - raise ValueError("No model in the waiting area.") - elif num_models > 1: - raise ValueError("Model is amibguous, more than one model in waiting area.") - else: - c_id = unloaded_models[0] - LOADED_MODELS[c_id]=model - lmp_model = c_id - lmp_model.connect_param_counts() - - -cdef public void MLIAPPY_unload_model(MLIAPModelPython * c_model) with gil: - del LOADED_MODELS[c_id(c_model)] - -cdef public int MLIAPPY_nparams(MLIAPModelPython * c_model) with gil: - return int(retrieve(c_model).n_params) - -cdef public int MLIAPPY_nelements(MLIAPModelPython * c_model) with gil: - return int(retrieve(c_model).n_elements) - -cdef public int MLIAPPY_ndescriptors(MLIAPModelPython * c_model) with gil: - return int(retrieve(c_model).n_descriptors) - -cdef public void MLIAPPY_compute_gradients(MLIAPModelPython * c_model, MLIAPData * data) with gil: - model = retrieve(c_model) - - n_d = data.ndescriptors - n_a = data.natoms - - # Make numpy arrays from pointers - beta_np = np.asarray( &data.betas[0][0]) - desc_np = np.asarray( &data.descriptors[0][0]) - elem_np = np.asarray( &data.ielems[0]) - en_np = np.asarray( &data.eatoms[0]) - - # Invoke python model on numpy arrays. - model(elem_np,desc_np,beta_np,en_np) - - # Get the total energy from the atom energy. - energy = np.sum(en_np) - data.energy = energy - return From 025b18999a946d652287c4b444cb06552246b7d1 Mon Sep 17 00:00:00 2001 From: Aidan Thompson Date: Mon, 8 Mar 2021 13:31:24 -0700 Subject: [PATCH 106/249] Cleaned up the MLIAPData variable names --- src/MLIAP/compute_mliap.cpp | 8 ++-- src/MLIAP/mliap_data.cpp | 62 ++++++++++++------------- src/MLIAP/mliap_data.h | 7 +-- src/MLIAP/mliap_descriptor_snap.cpp | 8 ++-- src/MLIAP/mliap_model_linear.cpp | 6 +-- src/MLIAP/mliap_model_nn.cpp | 2 +- src/MLIAP/mliap_model_python_couple.pyx | 4 +- src/MLIAP/mliap_model_quadratic.cpp | 6 +-- src/MLIAP/pair_mliap.cpp | 2 +- 9 files changed, 52 insertions(+), 53 deletions(-) diff --git a/src/MLIAP/compute_mliap.cpp b/src/MLIAP/compute_mliap.cpp index f119a64a49..ce271c4480 100644 --- a/src/MLIAP/compute_mliap.cpp +++ b/src/MLIAP/compute_mliap.cpp @@ -215,7 +215,7 @@ void ComputeMLIAP::init_list(int /*id*/, NeighList *ptr) void ComputeMLIAP::compute_array() { - int ntotal = atom->nlocal + atom->nghost; + int nall = atom->nlocal + atom->nghost; invoked_array = update->ntimestep; // clear global array @@ -261,7 +261,7 @@ void ComputeMLIAP::compute_array() for (int ielem = 0; ielem < data->nelements; ielem++) { const int elemoffset = data->nparams*ielem; for (int jparam = 0; jparam < data->nparams; jparam++) { - for (int i = 0; i < ntotal; i++) { + for (int i = 0; i < nall; i++) { double *gradforcei = data->gradforce[i]+elemoffset; tagint irow = 3*(atom->tag[i]-1)+1; mliaparray[irow][jparam+elemoffset] += gradforcei[jparam]; @@ -307,7 +307,7 @@ void ComputeMLIAP::compute_array() // switch to Voigt notation c_virial->compute_vector(); - irow += 3*data->natoms_array; + irow += 3*data->natoms; mliaparrayall[irow++][lastcol] = c_virial->vector[0]; mliaparrayall[irow++][lastcol] = c_virial->vector[1]; mliaparrayall[irow++][lastcol] = c_virial->vector[2]; @@ -325,7 +325,7 @@ void ComputeMLIAP::compute_array() void ComputeMLIAP::dbdotr_compute() { double **x = atom->x; - int irow0 = 1+data->ndims_force*data->natoms_array; + int irow0 = 1+data->ndims_force*data->natoms; // sum over bispectrum contributions to forces // on all particles including ghosts diff --git a/src/MLIAP/mliap_data.cpp b/src/MLIAP/mliap_data.cpp index 6afcc1e81c..d0ea51d1b1 100644 --- a/src/MLIAP/mliap_data.cpp +++ b/src/MLIAP/mliap_data.cpp @@ -54,12 +54,12 @@ MLIAPData::MLIAPData(LAMMPS *lmp, int gradgradflag_in, int *map_in, // must check before storing bigint into regular int if (atom->natoms > MAXSMALLINT) error->all(FLERR,"Too many atoms for MLIAP package"); - natoms_array = atom->natoms; - size_array_rows = 1+ndims_force*natoms_array+ndims_virial; + natoms = atom->natoms; + size_array_rows = 1+ndims_force*natoms+ndims_virial; size_array_cols = nparams*nelements+1; size_gradforce = ndims_force*nparams*nelements; - natoms_max = 0; + nlistatoms_max = 0; natomneigh_max = 0; nneigh_max = 0; nmax = 0; @@ -120,38 +120,37 @@ void MLIAPData::generate_neighdata(NeighList* list_in, int eflag_in, int vflag_i // clear gradforce array - int ntotal = atom->nlocal + atom->nghost; - for (int i = 0; i < ntotal; i++) + int nall = atom->nlocal + atom->nghost; + for (int i = 0; i < nall; i++) for (int j = 0; j < size_gradforce; j++) { gradforce[i][j] = 0.0; } + // grow arrays if necessary + + nlistatoms = list->inum; + if (nlistatoms_max < nlistatoms) { + memory->grow(betas,nlistatoms,ndescriptors,"MLIAPData:betas"); + memory->grow(descriptors,nlistatoms,ndescriptors,"MLIAPData:descriptors"); + memory->grow(eatoms,nlistatoms,"MLIAPData:eatoms"); + nlistatoms_max = nlistatoms; + } + // grow gamma arrays if necessary if (gradgradflag == 1) { - const int natomgamma = list->inum; - if (natomgamma_max < natomgamma) { - memory->grow(gamma_row_index,natomgamma,gamma_nnz,"MLIAPData:gamma_row_index"); - memory->grow(gamma_col_index,natomgamma,gamma_nnz,"MLIAPData:gamma_col_index"); - memory->grow(gamma,natomgamma,gamma_nnz,"MLIAPData:gamma"); - natomgamma_max = natomgamma; + if (natomgamma_max < nlistatoms) { + memory->grow(gamma_row_index,nlistatoms,gamma_nnz,"MLIAPData:gamma_row_index"); + memory->grow(gamma_col_index,nlistatoms,gamma_nnz,"MLIAPData:gamma_col_index"); + memory->grow(gamma,nlistatoms,gamma_nnz,"MLIAPData:gamma"); + natomgamma_max = nlistatoms; } } - // grow arrays if necessary - - natoms = list->inum; - if (natoms_max < natoms) { - memory->grow(betas,natoms,ndescriptors,"MLIAPData:betas"); - memory->grow(descriptors,natoms,ndescriptors,"MLIAPData:descriptors"); - memory->grow(eatoms,natoms,"MLIAPData:eatoms"); - natoms_max = natoms; - } - grow_neigharrays(); int ij = 0; - for (int ii = 0; ii < natoms; ii++) { + for (int ii = 0; ii < nlistatoms; ii++) { const int i = ilist[ii]; const double xtmp = x[i][0]; @@ -202,12 +201,11 @@ void MLIAPData::grow_neigharrays() // grow neighbor atom arrays if necessary - const int natomneigh = list->inum; - if (natomneigh_max < natomneigh) { - memory->grow(iatoms,natomneigh,"MLIAPData:iatoms"); - memory->grow(ielems,natomneigh,"MLIAPData:ielems"); - memory->grow(numneighs,natomneigh,"MLIAPData:numneighs"); - natomneigh_max = natomneigh; + if (natomneigh_max < nlistatoms) { + memory->grow(iatoms,nlistatoms,"MLIAPData:iatoms"); + memory->grow(ielems,nlistatoms,"MLIAPData:ielems"); + memory->grow(numneighs,nlistatoms,"MLIAPData:numneighs"); + natomneigh_max = nlistatoms; } // grow neighbor arrays if necessary @@ -219,7 +217,7 @@ void MLIAPData::grow_neigharrays() int *type = atom->type; int nneigh = 0; - for (int ii = 0; ii < natomneigh; ii++) { + for (int ii = 0; ii < nlistatoms; ii++) { const int i = ilist[ii]; const double xtmp = x[i][0]; @@ -272,9 +270,9 @@ double MLIAPData::memory_usage() gamma_nnz*sizeof(double); // gamma } - bytes += (double)natoms*ndescriptors*sizeof(int); // betas - bytes += (double)natoms*ndescriptors*sizeof(int); // descriptors - bytes += (double)natoms*sizeof(double); // eatoms + bytes += (double)nlistatoms*ndescriptors*sizeof(int); // betas + bytes += (double)nlistatoms*ndescriptors*sizeof(int); // descriptors + bytes += (double)nlistatoms*sizeof(double); // eatoms bytes += (double)natomneigh_max*sizeof(int); // iatoms bytes += (double)natomneigh_max*sizeof(int); // ielems diff --git a/src/MLIAP/mliap_data.h b/src/MLIAP/mliap_data.h index 7fb60bd723..a9ada7ebd7 100644 --- a/src/MLIAP/mliap_data.h +++ b/src/MLIAP/mliap_data.h @@ -30,7 +30,8 @@ class MLIAPData : protected Pointers { double memory_usage(); int size_array_rows, size_array_cols; - int natoms_array, size_gradforce; + int natoms; + int size_gradforce; int yoffset, zoffset; int ndims_force, ndims_virial; double **gradforce; @@ -54,8 +55,8 @@ class MLIAPData : protected Pointers { // data structures for mliap neighbor list // only neighbors strictly inside descriptor cutoff - int natoms; // current number of atoms - int natoms_max; // allocated size of descriptor array + int nlistatoms; // current number of atoms in neighborlist + int nlistatoms_max; // allocated size of descriptor array int natomneigh_max; // allocated size of atom neighbor arrays int *numneighs; // neighbors count for each atom int *iatoms; // index of each atom diff --git a/src/MLIAP/mliap_descriptor_snap.cpp b/src/MLIAP/mliap_descriptor_snap.cpp index 21de044f40..388561e248 100644 --- a/src/MLIAP/mliap_descriptor_snap.cpp +++ b/src/MLIAP/mliap_descriptor_snap.cpp @@ -78,7 +78,7 @@ MLIAPDescriptorSNAP::~MLIAPDescriptorSNAP() void MLIAPDescriptorSNAP::compute_descriptors(class MLIAPData* data) { int ij = 0; - for (int ii = 0; ii < data->natoms; ii++) { + for (int ii = 0; ii < data->nlistatoms; ii++) { const int ielem = data->ielems[ii]; // insure rij, inside, wj, and rcutij are of size jnum @@ -130,7 +130,7 @@ void MLIAPDescriptorSNAP::compute_forces(class MLIAPData* data) double **f = atom->f; int ij = 0; - for (int ii = 0; ii < data->natoms; ii++) { + for (int ii = 0; ii < data->nlistatoms; ii++) { const int i = data->iatoms[ii]; const int ielem = data->ielems[ii]; @@ -204,7 +204,7 @@ void MLIAPDescriptorSNAP::compute_forces(class MLIAPData* data) void MLIAPDescriptorSNAP::compute_force_gradients(class MLIAPData* data) { int ij = 0; - for (int ii = 0; ii < data->natoms; ii++) { + for (int ii = 0; ii < data->nlistatoms; ii++) { const int i = data->iatoms[ii]; const int ielem = data->ielems[ii]; @@ -279,7 +279,7 @@ void MLIAPDescriptorSNAP::compute_force_gradients(class MLIAPData* data) void MLIAPDescriptorSNAP::compute_descriptor_gradients(class MLIAPData* data) { int ij = 0; - for (int ii = 0; ii < data->natoms; ii++) { + for (int ii = 0; ii < data->nlistatoms; ii++) { const int ielem = data->ielems[ii]; // insure rij, inside, wj, and rcutij are of size jnum diff --git a/src/MLIAP/mliap_model_linear.cpp b/src/MLIAP/mliap_model_linear.cpp index 9d19dcf381..8417bcdd18 100644 --- a/src/MLIAP/mliap_model_linear.cpp +++ b/src/MLIAP/mliap_model_linear.cpp @@ -57,7 +57,7 @@ void MLIAPModelLinear::compute_gradients(MLIAPData* data) { data->energy = 0.0; - for (int ii = 0; ii < data->natoms; ii++) { + for (int ii = 0; ii < data->nlistatoms; ii++) { const int ielem = data->ielems[ii]; double* coeffi = coeffelem[ielem]; @@ -107,7 +107,7 @@ void MLIAPModelLinear::compute_gradgrads(class MLIAPData* data) for (int l = 0; l < data->nelements*data->nparams; l++) data->egradient[l] = 0.0; - for (int ii = 0; ii < data->natoms; ii++) { + for (int ii = 0; ii < data->nlistatoms; ii++) { const int ielem = data->ielems[ii]; const int elemoffset = data->nparams*ielem; @@ -143,7 +143,7 @@ void MLIAPModelLinear::compute_force_gradients(class MLIAPData* data) data->egradient[l] = 0.0; int ij = 0; - for (int ii = 0; ii < data->natoms; ii++) { + for (int ii = 0; ii < data->nlistatoms; ii++) { const int i = data->iatoms[ii]; const int ielem = data->ielems[ii]; const int elemoffset = data->nparams*ielem; diff --git a/src/MLIAP/mliap_model_nn.cpp b/src/MLIAP/mliap_model_nn.cpp index 0fa7f7168b..c66b52ae65 100644 --- a/src/MLIAP/mliap_model_nn.cpp +++ b/src/MLIAP/mliap_model_nn.cpp @@ -217,7 +217,7 @@ void MLIAPModelNN::compute_gradients(MLIAPData* data) { data->energy = 0.0; - for (int ii = 0; ii < data->natoms; ii++) { + for (int ii = 0; ii < data->nlistatoms; ii++) { const int ielem = data->ielems[ii]; const int nl = nlayers; diff --git a/src/MLIAP/mliap_model_python_couple.pyx b/src/MLIAP/mliap_model_python_couple.pyx index 1f04964ef6..1f5b739092 100644 --- a/src/MLIAP/mliap_model_python_couple.pyx +++ b/src/MLIAP/mliap_model_python_couple.pyx @@ -17,7 +17,7 @@ from libcpp.string cimport string cdef extern from "mliap_data.h" namespace "LAMMPS_NS": cdef cppclass MLIAPData: # Array shapes - int natoms + int nlistatoms int ndescriptors # Input data @@ -103,7 +103,7 @@ cdef public void MLIAPPY_compute_gradients(MLIAPModelPython * c_model, MLIAPData model = retrieve(c_model) n_d = data.ndescriptors - n_a = data.natoms + n_a = data.nlistatoms # Make numpy arrays from pointers beta_np = np.asarray( &data.betas[0][0]) diff --git a/src/MLIAP/mliap_model_quadratic.cpp b/src/MLIAP/mliap_model_quadratic.cpp index 0b640189b4..1f46704d1b 100644 --- a/src/MLIAP/mliap_model_quadratic.cpp +++ b/src/MLIAP/mliap_model_quadratic.cpp @@ -59,7 +59,7 @@ void MLIAPModelQuadratic::compute_gradients(MLIAPData* data) { data->energy = 0.0; - for (int ii = 0; ii < data->natoms; ii++) { + for (int ii = 0; ii < data->nlistatoms; ii++) { const int ielem = data->ielems[ii]; double* coeffi = coeffelem[ielem]; @@ -133,7 +133,7 @@ void MLIAPModelQuadratic::compute_gradgrads(class MLIAPData* data) for (int l = 0; l < data->nelements*data->nparams; l++) data->egradient[l] = 0.0; - for (int ii = 0; ii < data->natoms; ii++) { + for (int ii = 0; ii < data->nlistatoms; ii++) { const int ielem = data->ielems[ii]; const int elemoffset = data->nparams*ielem; @@ -215,7 +215,7 @@ void MLIAPModelQuadratic::compute_force_gradients(class MLIAPData* data) { data->egradient[l] = 0.0; int ij = 0; - for (int ii = 0; ii < data->natoms; ii++) { + for (int ii = 0; ii < data->nlistatoms; ii++) { const int i = data->iatoms[ii]; const int ielem = data->ielems[ii]; const int elemoffset = data->nparams*ielem; diff --git a/src/MLIAP/pair_mliap.cpp b/src/MLIAP/pair_mliap.cpp index f280795399..85374e9214 100644 --- a/src/MLIAP/pair_mliap.cpp +++ b/src/MLIAP/pair_mliap.cpp @@ -255,7 +255,7 @@ void PairMLIAP::e_tally(MLIAPData* data) { if (eflag_global) eng_vdwl += data->energy; if (eflag_atom) - for (int ii = 0; ii < data->natoms; ii++) { + for (int ii = 0; ii < data->nlistatoms; ii++) { const int i = data->iatoms[ii]; eatom[i] += data->eatoms[ii]; } From fc8b3bcfd653fb0c23ad80f9bb2960065405756b Mon Sep 17 00:00:00 2001 From: Aidan Thompson Date: Mon, 8 Mar 2021 14:00:34 -0700 Subject: [PATCH 107/249] Fixed bigint check --- src/MLIAP/mliap_data.cpp | 9 ++++++--- 1 file changed, 6 insertions(+), 3 deletions(-) diff --git a/src/MLIAP/mliap_data.cpp b/src/MLIAP/mliap_data.cpp index d0ea51d1b1..0f23100a46 100644 --- a/src/MLIAP/mliap_data.cpp +++ b/src/MLIAP/mliap_data.cpp @@ -51,10 +51,13 @@ MLIAPData::MLIAPData(LAMMPS *lmp, int gradgradflag_in, int *map_in, ndims_virial = 6; yoffset = nparams*nelements; zoffset = 2*yoffset; - // must check before storing bigint into regular int - if (atom->natoms > MAXSMALLINT) - error->all(FLERR,"Too many atoms for MLIAP package"); natoms = atom->natoms; + + // must check before assigning bigint expression to regular int + + if (1+ndims_force*natoms+ndims_virial > MAXSMALLINT) + error->all(FLERR,"Too many atoms for MLIAP package"); + size_array_rows = 1+ndims_force*natoms+ndims_virial; size_array_cols = nparams*nelements+1; size_gradforce = ndims_force*nparams*nelements; From ee07c88184e878d97e18e344361be96a21f83b81 Mon Sep 17 00:00:00 2001 From: Agilio Padua Date: Mon, 8 Mar 2021 23:19:51 +0100 Subject: [PATCH 108/249] Update fep examples --- examples/USER/fep/CC-CO/{README => README.md} | 53 +- examples/USER/fep/CC-CO/bar01/bar01.lmp | 5003 ------------ examples/USER/fep/CC-CO/bar01/in.bar01.lmp | 120 - examples/USER/fep/CC-CO/bar01/log.lammps | 6857 ----------------- examples/USER/fep/CC-CO/bar10/bar10.lmp | 5003 ------------ examples/USER/fep/CC-CO/bar10/in.bar10.lmp | 120 - examples/USER/fep/CC-CO/bar10/log.lammps | 6857 ----------------- examples/USER/fep/CC-CO/fdti01/fdti01.lmp | 22 - examples/USER/fep/CC-CO/fdti01/in.fdti01.lmp | 142 - examples/USER/fep/CC-CO/fdti01/log.lammps | 6321 --------------- examples/USER/fep/CC-CO/fdti10/fdti10.lmp | 22 - examples/USER/fep/CC-CO/fdti10/in.fdti10.lmp | 142 - examples/USER/fep/CC-CO/fdti10/log.lammps | 6321 --------------- examples/USER/fep/CC-CO/fep01/data.0.lmp | 2275 ------ examples/USER/fep/CC-CO/fep01/fep01.fep | 22 + examples/USER/fep/CC-CO/fep01/fep01.lmp | 22 - examples/USER/fep/CC-CO/fep01/in.fep01 | 143 - examples/USER/fep/CC-CO/fep01/in.fep01.lmp | 131 +- examples/USER/fep/CC-CO/fep01/log.fep01 | 2524 ++++++ examples/USER/fep/CC-CO/fep01/log.lammps | 6321 --------------- examples/USER/fep/CC-CO/fep01/log.reference | 285 - .../USER/fep/CC-CO/fep01/log.reference-omp | 287 - examples/USER/fep/CC-CO/fep10/fep10.fep | 22 + examples/USER/fep/CC-CO/fep10/fep10.lmp | 22 - examples/USER/fep/CC-CO/fep10/in.fep10.lmp | 131 +- examples/USER/fep/CC-CO/fep10/log.fep10 | 2524 ++++++ examples/USER/fep/CC-CO/fep10/log.lammps | 6321 --------------- examples/USER/fep/CH4-CF4/README.md | 9 + .../CH4-CF4/bar01/{log.lammps => log.bar01} | 0 .../CH4-CF4/bar10/{log.lammps => log.ber10} | 0 .../CH4-CF4/fep01/{log.lammps => log.fep01} | 0 .../CH4-CF4/fep10/{log.lammps => log.fep01} | 0 .../CH4hyd/fdti01/{log.lammps => log.fdti01} | 0 .../CH4hyd/fdti10/{log.lammps => log.fdti10} | 0 .../CH4hyd/fep01/{log.lammps => log.fep01} | 0 .../CH4hyd/fep10/{log.lammps => log.fep10} | 0 examples/USER/fep/README | 14 - examples/USER/fep/README.md | 22 + examples/USER/fep/quicktests/in_adapt.lmp | 56 + examples/USER/fep/quicktests/in_fep_soft.lmp | 58 + examples/USER/fep/quicktests/log.adapt | 128 + examples/USER/fep/quicktests/log.fep_soft | 135 + 42 files changed, 5643 insertions(+), 52792 deletions(-) rename examples/USER/fep/CC-CO/{README => README.md} (68%) delete mode 100644 examples/USER/fep/CC-CO/bar01/bar01.lmp delete mode 100644 examples/USER/fep/CC-CO/bar01/in.bar01.lmp delete mode 100644 examples/USER/fep/CC-CO/bar01/log.lammps delete mode 100644 examples/USER/fep/CC-CO/bar10/bar10.lmp delete mode 100644 examples/USER/fep/CC-CO/bar10/in.bar10.lmp delete mode 100644 examples/USER/fep/CC-CO/bar10/log.lammps delete mode 100644 examples/USER/fep/CC-CO/fdti01/fdti01.lmp delete mode 100644 examples/USER/fep/CC-CO/fdti01/in.fdti01.lmp delete mode 100644 examples/USER/fep/CC-CO/fdti01/log.lammps delete mode 100644 examples/USER/fep/CC-CO/fdti10/fdti10.lmp delete mode 100644 examples/USER/fep/CC-CO/fdti10/in.fdti10.lmp delete mode 100644 examples/USER/fep/CC-CO/fdti10/log.lammps delete mode 100644 examples/USER/fep/CC-CO/fep01/data.0.lmp create mode 100644 examples/USER/fep/CC-CO/fep01/fep01.fep delete mode 100644 examples/USER/fep/CC-CO/fep01/fep01.lmp delete mode 100644 examples/USER/fep/CC-CO/fep01/in.fep01 create mode 100644 examples/USER/fep/CC-CO/fep01/log.fep01 delete mode 100644 examples/USER/fep/CC-CO/fep01/log.lammps delete mode 100644 examples/USER/fep/CC-CO/fep01/log.reference delete mode 100644 examples/USER/fep/CC-CO/fep01/log.reference-omp create mode 100644 examples/USER/fep/CC-CO/fep10/fep10.fep delete mode 100644 examples/USER/fep/CC-CO/fep10/fep10.lmp create mode 100644 examples/USER/fep/CC-CO/fep10/log.fep10 delete mode 100644 examples/USER/fep/CC-CO/fep10/log.lammps rename examples/USER/fep/CH4-CF4/bar01/{log.lammps => log.bar01} (100%) rename examples/USER/fep/CH4-CF4/bar10/{log.lammps => log.ber10} (100%) rename examples/USER/fep/CH4-CF4/fep01/{log.lammps => log.fep01} (100%) rename examples/USER/fep/CH4-CF4/fep10/{log.lammps => log.fep01} (100%) rename examples/USER/fep/CH4hyd/fdti01/{log.lammps => log.fdti01} (100%) rename examples/USER/fep/CH4hyd/fdti10/{log.lammps => log.fdti10} (100%) rename examples/USER/fep/CH4hyd/fep01/{log.lammps => log.fep01} (100%) rename examples/USER/fep/CH4hyd/fep10/{log.lammps => log.fep10} (100%) delete mode 100644 examples/USER/fep/README create mode 100644 examples/USER/fep/README.md create mode 100644 examples/USER/fep/quicktests/in_adapt.lmp create mode 100644 examples/USER/fep/quicktests/in_fep_soft.lmp create mode 100644 examples/USER/fep/quicktests/log.adapt create mode 100644 examples/USER/fep/quicktests/log.fep_soft diff --git a/examples/USER/fep/CC-CO/README b/examples/USER/fep/CC-CO/README.md similarity index 68% rename from examples/USER/fep/CC-CO/README rename to examples/USER/fep/CC-CO/README.md index 9291f40197..d36622d7f9 100644 --- a/examples/USER/fep/CC-CO/README +++ b/examples/USER/fep/CC-CO/README.md @@ -2,14 +2,14 @@ Ethane to Methanol in Water =========================== Example calculation of the difference in free energy of hydration upon -transforming ethane into methanol with LAMMPS using *compute fep* and -*fix adapt/fep*. +transforming ethane into methanol with LAMMPS using *compute fep*, +*fix adapt/fep* and *pair lj/cut/coul/long/soft*. Ethane and methanol are represented by the OPLS-AA force field (1 molecule). Water is represented by the 3-site SPC/E model (360 molecules). -The strategy used to perform the alchemical transformation is the +The procedure used to perform the alchemical transformation is the following: * The dual topology approach is used, therefore all the atoms of @@ -18,13 +18,20 @@ following: transformation. Masses and intramolecular terms (bond lengths, angles, dihedrals) are not changed. -* Interactions of sites that are being created (from dummy sites) or - deleted (to become dummy sites) are treated using soft-core verions +* Interactions of sites that are being created (from dummy sites, XD-) or + deleted (to become dummy sites, X-D) are treated using soft-core verions of the Lennard-Jones and Coulomb potentials (*pair lj/cut/coul/long/soft*) in order to avoid singularities. The exponent of the coupling parameter lambda in the soft-core pair potentials was in this example n = 1. +* In order to avoid catastrophic overlaps between the fragments being created + and being deleted, interactions between certain atoms need to be zeroed. + In this case this concerns the H atoms of the methyl group and the O atom + of the OH group involved in the transformation. Other pairs of atoms + belonging to these fragments are either within the 1-2 and 1-3 neighbor + relations, or are H atoms with no LJ site (H of the OH group). + * Eletrostatic charges that are modified are varied linearly from the initial to the final values. This keeps the overall charge of the molecule constant, which is good for the long range electrostatics @@ -44,42 +51,20 @@ integration (TI/FDTI) and Bennet's acceptance ratio methods: * `fep10` -- Calculation using FEP, multi-stage transformation of a methanol molecule into ethane. Results in `fep10.lmp` -* `fdti01` -- Calculation using FDTI, transformation of an - ethane molecule into methanol. Results in `fdti01.lmp` - -* `fdti10` -- Calculation using FDTI, transformation of a - methanol molecule into ethane. Results in `fdti10.lmp` - -* `bar01` -- Calculation using BAR, 1-step transformation of an - ethane molecule into methanol. Results in `bar01.lmp` - -* `bar10` -- Calculation using BAR, 1-step transformation of a - methanol molecule into ethane. Results in `bar10.lmp` - The free-energy profiles can be observed by plotting the values in the -third column of the results files. The Python scripts `fep.py`, -`nti.py`, `fdti.py`, and `bar.py` found in the `tools` directory can -be used to calculate the free-energy differences corresponding to the -above transformations: +third column of the results files. The Python script `fep.py`, found in +the `tools` directory, can be used to calculate the free-energy differences +corresponding to the above transformations: fep.py 300 < fep01.lmp fep.py 300 < fep10.lmp - nti.py 300 0.002 < fdti01.lmp - - nti.py 300 0.002 < fdti10.lmp - - fdti.py 300 0.002 < fdti01.lmp - - fdti.py 300 0.002 < fdti10.lmp - - bar.py 300 bar01.lmp bar10.lmp - The outputs are in kcal/mol and can be compared with the experimental -value of -6.93 kcal/mol and with simulation value from the literature: --6.7 kcal/mol [Jorgensen, Ravimohan, J Chem Phys 83 (1985) 3050], -6.8 -kcal/mol [Goette, Grubmüller, J Comp Chem 30 (2007) 447]. +value of -6.93 kcal/mol and with simulation value from the literature +(obtained with different force field parameters): +-6.7 kcal/mol [Jorgensen, Ravimohan, J Chem Phys 83 (1985) 3050](https://doi.org/10.1063/1.449208), +-6.8 kcal/mol [Goette, Grubmüller, J Comp Chem 30 (2007) 447](https://doi.org/10.1002/jcc.21073). These example calculations are for tutorial purposes only. The results may not be of research quality (not enough sampling, size of the step diff --git a/examples/USER/fep/CC-CO/bar01/bar01.lmp b/examples/USER/fep/CC-CO/bar01/bar01.lmp deleted file mode 100644 index 2c1a0e40fa..0000000000 --- a/examples/USER/fep/CC-CO/bar01/bar01.lmp +++ /dev/null @@ -1,5003 +0,0 @@ -# Time-averaged data for fix fFEP -# TimeStep c_cFEP[1] c_cFEP[2] -0 0.938693 0.207099 -100 -0.178953 1.3501 -200 0.76509 0.277105 -300 0.432922 0.483752 -400 0.044264 0.928441 -500 2.80644 0.00902721 -600 -0.92932 4.75329 -700 0.110929 0.830214 -800 2.83915 0.00854523 -900 -0.253089 1.52887 -1000 1.38009 0.0987711 -1100 2.36253 0.0190079 -1200 0.566658 0.386544 -1300 -0.0379162 1.06567 -1400 -0.846811 4.13893 -1500 0.64972 0.336271 -1600 0.995736 0.188201 -1700 1.56154 0.0728526 -1800 4.58512 0.000456893 -1900 2.32941 0.0200939 -2000 1.99246 0.0353611 -2100 1.17751 0.13874 -2200 -0.0291808 1.05017 -2300 -0.693946 3.20279 -2400 0.806576 0.258477 -2500 -3.24915 232.784 -2600 1.39601 0.0961684 -2700 -0.381979 1.89786 -2800 1.58868 0.06961 -2900 -2.55918 73.1681 -3000 -0.692799 3.19663 -3100 5.78615 6.09369e-05 -3200 2.86654 0.00816155 -3300 3.42524 0.00319721 -3400 4.06056 0.00110141 -3500 0.0450932 0.927151 -3600 -1.84818 22.2007 -3700 -2.06751 32.0735 -3800 1.7582 0.0523818 -3900 -2.28379 46.1002 -4000 2.10296 0.0293786 -4100 0.64513 0.33887 -4200 -2.18206 38.868 -4300 2.90684 0.0076281 -4400 0.505399 0.428376 -4500 5.00797 0.000224787 -4600 0.116372 0.822668 -4700 2.17242 0.0261475 -4800 2.77492 0.00951734 -4900 -0.717853 3.33384 -5000 2.69389 0.010903 -5100 -1.91523 24.8437 -5200 0.780138 0.270198 -5300 1.12784 0.150796 -5400 3.80233 0.00169849 -5500 1.61224 0.0669133 -5600 2.98848 0.00665186 -5700 2.62739 0.0121896 -5800 0.931556 0.209593 -5900 0.0463865 0.925142 -6000 -0.03466 1.05986 -6100 3.64036 0.00222872 -6200 0.423562 0.491407 -6300 2.45588 0.0162529 -6400 1.88955 0.0420236 -6500 1.93004 0.039264 -6600 2.63192 0.0120974 -6700 0.855809 0.237989 -6800 0.98827 0.190573 -6900 2.43706 0.0167743 -7000 0.74048 0.288783 -7100 2.68779 0.0110151 -7200 3.93728 0.00135442 -7300 1.4363 0.0898839 -7400 2.29916 0.0211397 -7500 4.18679 0.000891236 -7600 4.91994 0.000260558 -7700 -0.375961 1.87881 -7800 -1.16469 7.05441 -7900 -1.32638 9.25226 -8000 0.115987 0.8232 -8100 2.72237 0.0103943 -8200 0.333182 0.571851 -8300 2.25113 0.0229133 -8400 2.52619 0.0144447 -8500 0.397695 0.513199 -8600 1.60615 0.0675994 -8700 -0.899704 4.52293 -8800 -1.85303 22.3824 -8900 0.246038 0.661859 -9000 -1.55709 13.6242 -9100 -2.41546 57.4947 -9200 -1.99921 28.602 -9300 2.02919 0.0332482 -9400 0.629207 0.348043 -9500 1.90987 0.0406155 -9600 -0.356622 1.81883 -9700 -0.147232 1.28014 -9800 0.948678 0.203659 -9900 -0.415326 2.00705 -10000 3.5776 0.00247613 -10100 2.16049 0.0266756 -10200 2.13365 0.0279043 -10300 0.360144 0.546564 -10400 0.105603 0.837664 -10500 2.75947 0.0097672 -10600 1.08882 0.160995 -10700 -0.224584 1.45749 -10800 -2.57491 75.1239 -10900 -0.902907 4.5473 -11000 0.91682 0.214838 -11100 0.785814 0.267637 -11200 2.80387 0.00906625 -11300 0.0714351 0.887076 -11400 1.96102 0.0372762 -11500 0.758068 0.280388 -11600 -2.01182 29.213 -11700 0.610184 0.359328 -11800 1.94939 0.0380105 -11900 -2.8396 117.113 -12000 2.63084 0.0121193 -12100 -0.489622 2.27343 -12200 1.50657 0.0798891 -12300 -5.45942 9486.44 -12400 -0.100255 1.18313 -12500 0.74594 0.286151 -12600 -1.78277 19.8938 -12700 1.65212 0.062583 -12800 -0.223151 1.45399 -12900 -4.55883 2094.26 -13000 -0.305888 1.67045 -13100 -1.17512 7.17891 -13200 -3.09026 178.322 -13300 0.321424 0.58324 -13400 2.09058 0.0299946 -13500 2.95079 0.00708597 -13600 1.4982 0.0810193 -13700 2.3652 0.0189229 -13800 -0.0283163 1.04864 -13900 0.0491872 0.920805 -14000 0.347774 0.558024 -14100 -0.580857 2.64939 -14200 -1.048 5.80028 -14300 0.131115 0.802573 -14400 -0.557598 2.54801 -14500 -0.783315 3.72077 -14600 1.72762 0.0551383 -14700 0.916897 0.21481 -14800 0.27093 0.634793 -14900 -1.25895 8.26272 -15000 0.246816 0.660995 -15100 3.90164 0.00143788 -15200 2.46158 0.0160984 -15300 -2.20424 40.3414 -15400 -0.649098 2.97069 -15500 0.434814 0.48222 -15600 -0.247696 1.5151 -15700 -0.352278 1.80563 -15800 2.06079 0.0315315 -15900 -1.48407 12.0538 -16000 3.70512 0.0019993 -16100 0.290536 0.614256 -16200 -1.45795 11.5371 -16300 -0.194246 1.38518 -16400 1.75404 0.0527481 -16500 -3.15768 199.672 -16600 0.768642 0.275459 -16700 0.955368 0.201386 -16800 -0.400601 1.95808 -16900 1.73681 0.0542952 -17000 1.68116 0.059608 -17100 0.774141 0.27293 -17200 1.3649 0.101319 -17300 3.39165 0.00338248 -17400 0.792045 0.264855 -17500 0.259871 0.646678 -17600 0.802039 0.260452 -17700 1.83998 0.0456669 -17800 -0.711441 3.29817 -17900 1.86559 0.0437471 -18000 1.16265 0.142242 -18100 2.40426 0.0177228 -18200 2.53333 0.0142727 -18300 0.807201 0.258206 -18400 2.34237 0.0196618 -18500 0.77459 0.272724 -18600 -0.844963 4.12612 -18700 -0.0782976 1.14035 -18800 2.48098 0.0155827 -18900 3.95065 0.00132438 -19000 1.39279 0.0966879 -19100 0.864308 0.23462 -19200 1.18652 0.136659 -19300 1.88893 0.0420671 -19400 1.46324 0.0859122 -19500 -0.533322 2.44634 -19600 2.97168 0.0068419 -19700 1.46126 0.0861975 -19800 3.31251 0.0038627 -19900 1.18509 0.136989 -20000 0.0911775 0.858181 -20100 1.05649 0.169966 -20200 1.35728 0.102623 -20300 -0.802145 3.84017 -20400 -0.474829 2.21771 -20500 -1.12731 6.62563 -20600 2.02842 0.033291 -20700 1.39261 0.0967173 -20800 3.04847 0.00601503 -20900 4.1278 0.000983925 -21000 3.24718 0.00431001 -21100 -0.161637 1.31145 -21200 1.50469 0.0801419 -21300 1.07772 0.16402 -21400 1.81506 0.0476166 -21500 3.32182 0.00380285 -21600 1.76448 0.051833 -21700 1.32595 0.10816 -21800 -0.134999 1.25413 -21900 -0.304858 1.66757 -22000 -3.52161 367.652 -22100 1.45224 0.0875123 -22200 -0.369964 1.86 -22300 -0.468269 2.19344 -22400 2.38367 0.0183456 -22500 1.2044 0.132621 -22600 -0.833957 4.05065 -22700 0.781461 0.269599 -22800 3.76896 0.00179629 -22900 -0.163371 1.31526 -23000 0.252449 0.654779 -23100 1.6926 0.0584745 -23200 2.81622 0.00888035 -23300 2.96691 0.00689688 -23400 0.376756 0.531544 -23500 -2.32566 49.4548 -23600 1.37539 0.0995522 -23700 2.32699 0.0201756 -23800 3.95031 0.00132514 -23900 4.38714 0.000636853 -24000 -0.200882 1.40068 -24100 -3.65194 457.488 -24200 -0.16138 1.31088 -24300 1.62471 0.0655277 -24400 1.35725 0.102628 -24500 2.53917 0.0141337 -24600 -1.53576 13.1454 -24700 2.11938 0.0285802 -24800 0.053139 0.914722 -24900 -2.89017 127.48 -25000 -0.0918137 1.1665 -25100 2.94726 0.00712801 -25200 1.70353 0.0574129 -25300 0.722107 0.297822 -25400 1.23769 0.125419 -25500 1.36941 0.100556 -25600 -1.76402 19.2779 -25700 1.14074 0.147567 -25800 1.57132 0.0716675 -25900 1.46315 0.0859253 -26000 1.34672 0.104456 -26100 1.41333 0.0934142 -26200 1.71519 0.0563002 -26300 0.752123 0.283198 -26400 3.04693 0.00603056 -26500 1.79278 0.0494293 -26600 2.08189 0.0304351 -26700 1.14792 0.1458 -26800 -0.280232 1.60009 -26900 -1.64596 15.8146 -27000 0.412859 0.500309 -27100 2.42264 0.0171847 -27200 2.77001 0.00959607 -27300 1.72475 0.0554048 -27400 -0.642661 2.93879 -27500 0.395897 0.514749 -27600 -1.94727 26.2153 -27700 2.04675 0.0322832 -27800 1.64359 0.0634852 -27900 3.35645 0.00358821 -28000 0.609293 0.359865 -28100 -0.114185 1.21111 -28200 1.40045 0.0954542 -28300 -0.918461 4.6675 -28400 0.21821 0.693485 -28500 -0.504642 2.33144 -28600 1.47883 0.0836939 -28700 -0.321687 1.71531 -28800 -0.868585 4.29289 -28900 0.058332 0.906789 -29000 1.60536 0.067689 -29100 1.62784 0.0651844 -29200 0.445833 0.473389 -29300 3.16339 0.00496048 -29400 1.26147 0.120514 -29500 3.05962 0.00590361 -29600 1.60254 0.0680109 -29700 -2.6786 89.3963 -29800 4.45939 0.000564165 -29900 -2.02125 29.679 -30000 1.46156 0.0861541 -30100 1.63216 0.0647141 -30200 2.28428 0.021674 -30300 0.568622 0.385273 -30400 -0.741053 3.46613 -30500 0.930217 0.210064 -30600 0.433131 0.483583 -30700 1.42179 0.0920972 -30800 0.312776 0.591763 -30900 0.331721 0.573253 -31000 1.48219 0.0832234 -31100 1.85486 0.0445415 -31200 4.76581 0.000337427 -31300 0.301102 0.603465 -31400 2.86316 0.00820791 -31500 1.74382 0.0536607 -31600 0.78753 0.266868 -31700 -0.0348439 1.06019 -31800 0.770221 0.27473 -31900 -2.40229 56.2377 -32000 4.73494 0.00035536 -32100 2.35491 0.0192525 -32200 2.55009 0.0138772 -32300 -1.83964 21.8851 -32400 1.80873 0.0481246 -32500 -0.241158 1.49858 -32600 1.927 0.0394646 -32700 1.2363 0.125711 -32800 2.54434 0.0140117 -32900 1.03005 0.177675 -33000 0.277735 0.627588 -33100 0.582253 0.376563 -33200 2.98687 0.00666982 -33300 2.79146 0.00925684 -33400 0.951796 0.202596 -33500 3.04635 0.00603647 -33600 -1.97019 27.2428 -33700 1.39141 0.0969121 -33800 -2.07128 32.2772 -33900 2.34444 0.0195934 -34000 1.74778 0.0533055 -34100 1.28362 0.116118 -34200 1.62833 0.0651307 -34300 -1.03732 5.69733 -34400 -0.941519 4.85156 -34500 2.911 0.00757507 -34600 1.47808 0.0837992 -34700 0.871889 0.231655 -34800 1.03054 0.177527 -34900 -2.29514 46.9866 -35000 0.774407 0.272808 -35100 -0.654894 2.99971 -35200 2.98056 0.00674074 -35300 0.115625 0.8237 -35400 1.61785 0.0662862 -35500 3.97834 0.00126427 -35600 0.883148 0.227322 -35700 -0.881884 4.38974 -35800 -0.688622 3.17431 -35900 0.615799 0.355959 -36000 0.796492 0.262887 -36100 -2.17367 38.3249 -36200 0.17132 0.750233 -36300 1.40007 0.0955155 -36400 2.18119 0.0257655 -36500 0.0874993 0.863492 -36600 3.69966 0.00201771 -36700 2.73017 0.0102592 -36800 -1.36787 9.91912 -36900 2.17383 0.0260857 -37000 0.680181 0.319521 -37100 1.11082 0.155162 -37200 3.3949 0.0033641 -37300 0.848116 0.24108 -37400 0.162677 0.761189 -37500 -1.20339 7.5275 -37600 -1.81881 21.1337 -37700 -0.0542342 1.09524 -37800 -1.98613 27.9809 -37900 1.44102 0.089174 -38000 3.46117 0.00301018 -38100 1.24552 0.123783 -38200 4.05775 0.0011066 -38300 4.36073 0.000665694 -38400 -1.51623 12.7219 -38500 2.08225 0.0304168 -38600 3.5395 0.00263954 -38700 -0.175804 1.34298 -38800 1.45368 0.0873001 -38900 -0.709004 3.28472 -39000 0.217246 0.694608 -39100 -0.767815 3.62528 -39200 2.53996 0.014115 -39300 -0.235372 1.4841 -39400 -2.21361 40.9806 -39500 2.17514 0.0260282 -39600 -0.937982 4.82286 -39700 0.0598271 0.904517 -39800 -0.605366 2.76058 -39900 0.73283 0.292513 -40000 -0.891901 4.46412 -40100 2.84984 0.00839335 -40200 4.8734 0.000281712 -40300 3.14936 0.00507859 -40400 1.87022 0.0434081 -40500 1.31716 0.109767 -40600 2.54013 0.0141111 -40700 3.32202 0.00380159 -40800 2.44266 0.0166172 -40900 0.307716 0.596807 -41000 1.94695 0.0381661 -41100 -0.429991 2.05703 -41200 0.0102283 0.982989 -41300 -0.148604 1.28309 -41400 2.46028 0.0161335 -41500 2.16026 0.0266863 -41600 3.28854 0.00402115 -41700 -0.0407705 1.07078 -41800 0.284212 0.620806 -41900 -0.838711 4.08308 -42000 1.14195 0.147268 -42100 -1.67406 16.5777 -42200 -0.889016 4.44257 -42300 -0.0487098 1.08514 -42400 1.73851 0.0541403 -42500 0.583083 0.37604 -42600 2.94974 0.00709837 -42700 1.44607 0.088422 -42800 1.05844 0.16941 -42900 2.9422 0.00718874 -43000 -1.48491 12.0708 -43100 1.06273 0.168196 -43200 1.58871 0.0696066 -43300 1.65606 0.0621712 -43400 1.03576 0.175982 -43500 -0.837164 4.0725 -43600 3.1683 0.00491976 -43700 -3.16751 202.991 -43800 0.904555 0.219304 -43900 1.13321 0.149444 -44000 0.644812 0.339051 -44100 2.58204 0.013153 -44200 1.66298 0.0614534 -44300 1.59042 0.0694068 -44400 2.81943 0.00883264 -44500 -1.01427 5.48127 -44600 1.51367 0.0789428 -44700 1.34804 0.104226 -44800 0.570016 0.384373 -44900 1.01518 0.182162 -45000 -0.805088 3.85917 -45100 -0.0922916 1.16744 -45200 2.72068 0.0104239 -45300 2.09948 0.0295504 -45400 -0.141539 1.26797 -45500 1.70136 0.0576213 -45600 -0.755801 3.55295 -45700 7.53249 3.25612e-06 -45800 0.370397 0.537244 -45900 -1.01964 5.53083 -46000 1.11943 0.152938 -46100 2.15949 0.0267208 -46200 2.11086 0.0289918 -46300 1.19443 0.134857 -46400 -0.563504 2.57338 -46500 -0.698204 3.22575 -46600 -0.790069 3.76316 -46700 1.83274 0.0462248 -46800 1.08248 0.162717 -46900 0.981939 0.192608 -47000 1.77594 0.0508458 -47100 4.79939 0.00031895 -47200 -0.948814 4.91129 -47300 1.0451 0.173244 -47400 -0.0688204 1.12237 -47500 -0.16528 1.31948 -47600 0.0712152 0.887403 -47700 2.78992 0.00928088 -47800 3.07093 0.00579268 -47900 -1.37201 9.98813 -48000 -0.474671 2.21713 -48100 0.549082 0.398109 -48200 1.53623 0.076012 -48300 0.440456 0.477677 -48400 1.14949 0.145417 -48500 0.867777 0.233259 -48600 0.134125 0.798531 -48700 0.159564 0.765174 -48800 2.50639 0.0149326 -48900 -1.84254 21.9917 -49000 -2.6512 85.3802 -49100 1.54416 0.075008 -49200 1.56977 0.0718534 -49300 2.67612 0.0112329 -49400 2.38323 0.0183594 -49500 0.765486 0.276921 -49600 -0.0225474 1.03855 -49700 2.86386 0.0081983 -49800 -1.57745 14.0976 -49900 1.19934 0.133752 -50000 0.227285 0.683009 -50100 0.636375 0.343883 -50200 -0.865152 4.26825 -50300 -0.555411 2.53868 -50400 0.518904 0.418781 -50500 -0.159814 1.30744 -50600 2.79268 0.00923796 -50700 0.961798 0.199226 -50800 0.0675011 0.892949 -50900 -3.6096 426.127 -51000 -1.18941 7.35298 -51100 5.67457 7.34793e-05 -51200 3.32754 0.00376655 -51300 -0.230927 1.47308 -51400 0.729548 0.294128 -51500 -1.11093 6.44611 -51600 0.440557 0.477597 -51700 1.98249 0.0359575 -51800 1.4028 0.0950786 -51900 1.16184 0.142434 -52000 3.67968 0.00208645 -52100 1.51087 0.0793155 -52200 3.35083 0.0036222 -52300 3.16544 0.00494338 -52400 2.78692 0.0093277 -52500 4.44648 0.000576519 -52600 -0.19025 1.37592 -52700 2.18997 0.0253888 -52800 0.812517 0.255914 -52900 1.27116 0.118572 -53000 -0.673086 3.09266 -53100 0.204831 0.709225 -53200 0.976827 0.194266 -53300 0.986412 0.191168 -53400 1.20793 0.131838 -53500 0.822735 0.251565 -53600 -3.95241 757.294 -53700 -1.124 6.589 -53800 -1.08201 6.14085 -53900 4.4918 0.000534311 -54000 0.51442 0.421943 -54100 -0.599256 2.73243 -54200 1.77106 0.0512635 -54300 1.95565 0.0376132 -54400 1.13049 0.150126 -54500 -0.932849 4.78152 -54600 4.35191 0.000675619 -54700 0.568045 0.385645 -54800 2.77337 0.00954204 -54900 0.954966 0.201522 -55000 3.20758 0.00460608 -55100 2.8981 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-497700 3.5633 0.00253625 -497800 2.56984 0.0134251 -497900 -1.04291 5.75099 -498000 -0.975209 5.13363 -498100 3.39305 0.00337458 -498200 6.10238 3.5852e-05 -498300 4.16408 0.000925833 -498400 -2.12942 35.5837 -498500 4.01591 0.00118706 -498600 -0.679437 3.12579 -498700 -2.6772 89.1857 -498800 -0.140427 1.26561 -498900 2.09754 0.0296468 -499000 1.97369 0.036492 -499100 3.0881 0.00562817 -499200 2.66075 0.0115263 -499300 -1.14146 6.78473 -499400 1.7586 0.0523465 -499500 2.00919 0.0343827 -499600 0.929415 0.210347 -499700 -0.157421 1.3022 -499800 -1.16244 7.02782 -499900 2.99765 0.00655025 -500000 2.61273 0.012493 diff --git a/examples/USER/fep/CC-CO/bar01/in.bar01.lmp b/examples/USER/fep/CC-CO/bar01/in.bar01.lmp deleted file mode 100644 index 3915f85a21..0000000000 --- a/examples/USER/fep/CC-CO/bar01/in.bar01.lmp +++ /dev/null @@ -1,120 +0,0 @@ -# created by fftool - -units real -boundary p p p - -atom_style full -bond_style harmonic -angle_style harmonic -dihedral_style opls -special_bonds lj/coul 0.0 0.0 0.5 - -read_data data.0.lmp -# read_restart restart.*.lmp -# reset_timestep 0 - -pair_style hybrid lj/cut/coul/long 10.0 10.0 & - lj/cut/coul/long/soft 1 0.5 10.0 10.0 10.0 -pair_modify tail no -kspace_style pppm 1.0e-4 - -pair_coeff 1 1 none # C-CO C-CO -pair_coeff 1 2 none # C-CO C-D -pair_coeff 1 3 none # C-CO H-D -pair_coeff 1 4 none # C-CO H-H1 -pair_coeff 1 5 none # C-CO OHD- -pair_coeff 1 6 none # C-CO HOD- -pair_coeff 1 7 lj/cut/coul/long 0.0000 1.0000 # C-CO Hw -pair_coeff 1 8 lj/cut/coul/long 0.1013 3.3286 # C-CO Ow -pair_coeff 2 2 none # C-D C-D -pair_coeff 2 3 none # C-D H-D -pair_coeff 2 4 none # C-D H-H1 -pair_coeff 2 5 none # C-D OHD- -pair_coeff 2 6 none # C-D HOD- -pair_coeff 2 7 lj/cut/coul/long/soft 0.0000 1.0000 1.0 # C-D Hw -pair_coeff 2 8 lj/cut/coul/long/soft 0.1013 3.3286 1.0 # C-D Ow -pair_coeff 3 3 none # H-D H-D -pair_coeff 3 4 lj/cut/coul/long/soft 0.0300 2.5000 1.0 # H-D H-H1 -pair_coeff 3 5 none # H-D OHD- -pair_coeff 3 6 none # H-D HOD- -pair_coeff 3 7 lj/cut/coul/long/soft 0.0000 1.0000 1.0 # H-D Hw -pair_coeff 3 8 lj/cut/coul/long/soft 0.0683 2.8131 1.0 # H-D Ow -pair_coeff 4 4 none # H-H1 H-H1 -pair_coeff 4 5 none # H-H1 OHD- -pair_coeff 4 6 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # H-H1 HOD- -pair_coeff 4 7 lj/cut/coul/long 0.0000 1.0000 # H-H1 Hw -pair_coeff 4 8 lj/cut/coul/long 0.0683 2.8131 # H-H1 Ow -pair_coeff 5 5 none # OHD- OHD- -pair_coeff 5 6 none # OHD- HOD- -pair_coeff 5 7 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # OHD- Hw -pair_coeff 5 8 lj/cut/coul/long/soft 0.1625 3.1427 0.0 # OHD- Ow -pair_coeff 6 6 none # HOD- HOD- -pair_coeff 6 7 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # HOD- Hw -pair_coeff 6 8 lj/cut/coul/long/soft 0.0000 1.7792 0.0 # HOD- Ow -pair_coeff 7 7 lj/cut/coul/long 0.0000 1.0000 # Hw Hw -pair_coeff 7 8 lj/cut/coul/long 0.0000 1.0000 # Hw Ow -pair_coeff 8 8 lj/cut/coul/long 0.1554 3.1655 # Ow Ow - -variable nsteps equal 500000 -variable nprint equal ${nsteps}/500 -variable ndump equal ${nsteps}/100 -# variable nrestart equal ${nsteps}/10 - -variable temp equal 300.0 -variable press equal 1.0 - -neighbor 2.0 bin - -timestep 2.0 - -# velocity all create ${temp} 12345 - -thermo_style multi -thermo ${nprint} - -fix fSHAKE all shake 0.0001 20 ${nprint} b 2 4 5 a 6 - -fix fNPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 500 - -run 100000 -reset_timestep 0 - - -variable dlambda equal 1.0 -variable minusdl equal -1.0 -variable dq1 equal 0.145*v_dlambda+0.180*v_dlambda -variable dq2 equal 0.180*v_dlambda -variable dq3 equal -0.060*v_dlambda -variable dq4 equal 0.040*v_dlambda-0.060*v_dlambda -variable dq5 equal -0.683*v_dlambda -variable dq6 equal 0.418*v_dlambda - -compute cFEP all fep ${temp} & - pair lj/cut/coul/long/soft lambda 2*3 7*8 v_minusdl & - pair lj/cut/coul/long/soft lambda 3 4 v_minusdl & - pair lj/cut/coul/long/soft lambda 4 6 v_dlambda & - pair lj/cut/coul/long/soft lambda 5*6 7*8 v_dlambda & - atom charge 1 v_dq1 & - atom charge 2 v_dq2 & - atom charge 3 v_dq3 & - atom charge 4 v_dq4 & - atom charge 5 v_dq5 & - atom charge 6 v_dq6 - -fix fFEP all ave/time 1 1 100 c_cFEP[1] c_cFEP[2] file bar01.lmp - -# compute cRDF all rdf 100 1 1 -# fix fRDF all ave/time 20 100 ${nsteps} c_cRDF file rdf.lammps mode vector - -# compute cMSD all msd -# fix fMSD all ave/time 1 1 ${ndump} c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps - -dump dCONF all custom ${ndump} dump.lammpstrj id mol type element x y z ix iy iz -dump_modify dCONF element C C H H O H H O - -# restart ${nrestart} restart.*.lmp - -run ${nsteps} - -write_restart restart.*.lmp -write_data data.*.lmp diff --git a/examples/USER/fep/CC-CO/bar01/log.lammps b/examples/USER/fep/CC-CO/bar01/log.lammps deleted file mode 100644 index 0eb301b600..0000000000 --- a/examples/USER/fep/CC-CO/bar01/log.lammps +++ /dev/null @@ -1,6857 +0,0 @@ -LAMMPS (11 Nov 2013) -# created by fftool - -units real -boundary p p p - -atom_style full -bond_style harmonic -angle_style harmonic -dihedral_style opls -special_bonds lj/coul 0.0 0.0 0.5 - -read_data data.0.lmp - 1 = max bonds/atom - 10 = max angles/atom - 12 = max dihedrals/atom - orthogonal box = (-13.4438 -13.4438 -13.4438) to (13.4438 13.4438 13.4438) - 2 by 2 by 2 MPI processor grid - 1090 atoms - 729 bonds - 377 angles - 16 dihedrals - 5 = max # of 1-2 neighbors - 4 = max # of 1-3 neighbors - 8 = max # of 1-4 neighbors - 9 = max # of special neighbors -# read_restart restart.*.lmp -# reset_timestep 0 - -pair_style hybrid lj/cut/coul/long 10.0 10.0 lj/cut/coul/long/soft 1 0.5 10.0 10.0 10.0 -pair_modify tail no -kspace_style pppm 1.0e-4 - -pair_coeff 1 1 none # C-CO C-CO -pair_coeff 1 2 none # C-CO C-D -pair_coeff 1 3 none # C-CO H-D -pair_coeff 1 4 none # C-CO H-H1 -pair_coeff 1 5 none # C-CO OHD- -pair_coeff 1 6 none # C-CO HOD- -pair_coeff 1 7 lj/cut/coul/long 0.0000 1.0000 # C-CO Hw -pair_coeff 1 8 lj/cut/coul/long 0.1013 3.3286 # C-CO Ow -pair_coeff 2 2 none # C-D C-D -pair_coeff 2 3 none # C-D H-D -pair_coeff 2 4 none # C-D H-H1 -pair_coeff 2 5 none # C-D OHD- -pair_coeff 2 6 none # C-D HOD- -pair_coeff 2 7 lj/cut/coul/long/soft 0.0000 1.0000 1.0 # C-D Hw -pair_coeff 2 8 lj/cut/coul/long/soft 0.1013 3.3286 1.0 # C-D Ow -pair_coeff 3 3 none # H-D H-D -pair_coeff 3 4 lj/cut/coul/long/soft 0.0300 2.5000 1.0 # H-D H-H1 -pair_coeff 3 5 none # H-D OHD- -pair_coeff 3 6 none # H-D HOD- -pair_coeff 3 7 lj/cut/coul/long/soft 0.0000 1.0000 1.0 # H-D Hw -pair_coeff 3 8 lj/cut/coul/long/soft 0.0683 2.8131 1.0 # H-D Ow -pair_coeff 4 4 none # H-H1 H-H1 -pair_coeff 4 5 none # H-H1 OHD- -pair_coeff 4 6 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # H-H1 HOD- -pair_coeff 4 7 lj/cut/coul/long 0.0000 1.0000 # H-H1 Hw -pair_coeff 4 8 lj/cut/coul/long 0.0683 2.8131 # H-H1 Ow -pair_coeff 5 5 none # OHD- OHD- -pair_coeff 5 6 none # OHD- HOD- -pair_coeff 5 7 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # OHD- Hw -pair_coeff 5 8 lj/cut/coul/long/soft 0.1625 3.1427 0.0 # OHD- Ow -pair_coeff 6 6 none # HOD- HOD- -pair_coeff 6 7 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # HOD- Hw -pair_coeff 6 8 lj/cut/coul/long/soft 0.0000 1.7792 0.0 # HOD- Ow -pair_coeff 7 7 lj/cut/coul/long 0.0000 1.0000 # Hw Hw -pair_coeff 7 8 lj/cut/coul/long 0.0000 1.0000 # Hw Ow -pair_coeff 8 8 lj/cut/coul/long 0.1554 3.1655 # Ow Ow - -variable nsteps equal 500000 -variable nprint equal ${nsteps}/500 -variable nprint equal 500000/500 -variable ndump equal ${nsteps}/100 -variable ndump equal 500000/100 -# variable nrestart equal ${nsteps}/10 - -variable temp equal 300.0 -variable press equal 1.0 - -neighbor 2.0 bin - -timestep 2.0 - -# velocity all create ${temp} 12345 - -thermo_style multi -thermo ${nprint} -thermo 1000 - -fix fSHAKE all shake 0.0001 20 ${nprint} b 2 4 5 a 6 -fix fSHAKE all shake 0.0001 20 1000 b 2 4 5 a 6 - 1 = # of size 2 clusters - 0 = # of size 3 clusters - 2 = # of size 4 clusters - 360 = # of frozen angles - -fix fNPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 500 -fix fNPT all npt temp 300 ${temp} 100 iso ${press} ${press} 500 -fix fNPT all npt temp 300 300 100 iso ${press} ${press} 500 -fix fNPT all npt temp 300 300 100 iso 1 ${press} 500 -fix fNPT all npt temp 300 300 100 iso 1 1 500 - -run 100000 -PPPM initialization ... - G vector (1/distance) = 0.270213 - grid = 15 15 15 - stencil order = 5 - estimated absolute RMS force accuracy = 0.0169033 - estimated relative force accuracy = 5.09037e-05 - using double precision FFTs - 3d grid and FFT values/proc = 2744 512 -SHAKE stats (type/ave/delta) on step 0 - 2 1.09 4.99625e-06 - 4 0.945001 0 - 5 1 1.58341e-05 - 6 109.47 0.0012593 -Memory usage per processor = 9.53747 Mbytes ----------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- -TotEng = -236.7999 KinEng = 0.0000 Temp = 0.0000 -PotEng = -236.7999 E_bond = 0.0000 E_angle = 0.3094 -E_dihed = 0.0001 E_impro = 0.0000 E_vdwl = -192.9285 -E_coul = 19402.7702 E_long = -19446.9511 Press = 406.6448 -Volume = 19438.0383 -SHAKE stats (type/ave/delta) on step 1000 - 2 1.08999 1.15002e-08 - 4 0.944994 0 - 5 0.999995 4.80929e-06 - 6 109.47 0.000491039 ----------------- Step 1000 ----- CPU = 2.4078 (sec) ---------------- -TotEng = -3217.9123 KinEng = 652.5200 Temp = 301.2481 -PotEng = -3870.4323 E_bond = 0.0078 E_angle = 0.3221 -E_dihed = 0.0150 E_impro = 0.0000 E_vdwl = 783.1596 -E_coul = 14994.7334 E_long = -19648.6702 Press = 549.1741 -Volume = 12042.4531 -SHAKE stats (type/ave/delta) on step 2000 - 2 1.08988 1.67967e-07 - 4 0.944898 0 - 5 0.999894 4.93373e-06 - 6 109.47 0.000452483 ----------------- Step 2000 ----- CPU = 4.9568 (sec) ---------------- -TotEng = -3332.7672 KinEng = 636.0068 Temp = 293.6245 -PotEng = -3968.7740 E_bond = 0.0180 E_angle = 1.1327 -E_dihed = 0.0508 E_impro = 0.0000 E_vdwl = 750.6768 -E_coul = 14928.0558 E_long = -19648.7081 Press = -354.5979 -Volume = 11260.1480 -SHAKE stats (type/ave/delta) on step 3000 - 2 1.0899 1.40781e-07 - 4 0.944912 0 - 5 0.999908 5.24581e-06 - 6 109.47 0.000425396 ----------------- Step 3000 ----- CPU = 7.5873 (sec) ---------------- -TotEng = -3353.9381 KinEng = 623.5220 Temp = 287.8606 -PotEng = -3977.4601 E_bond = 0.0813 E_angle = 0.8822 -E_dihed = 1.1778 E_impro = 0.0000 E_vdwl = 754.5693 -E_coul = 14913.5131 E_long = -19647.6839 Press = -605.9009 -Volume = 11277.8637 -SHAKE stats (type/ave/delta) on step 4000 - 2 1.08995 3.09747e-07 - 4 0.944953 0 - 5 0.999951 5.0402e-06 - 6 109.47 0.00052059 ----------------- Step 4000 ----- CPU = 10.2962 (sec) ---------------- -TotEng = -3344.1961 KinEng = 657.3739 Temp = 303.4890 -PotEng = -4001.5700 E_bond = 0.3067 E_angle = 1.0566 -E_dihed = 0.0662 E_impro = 0.0000 E_vdwl = 799.6622 -E_coul = 14849.7418 E_long = -19652.4036 Press = 415.6542 -Volume = 11042.5299 -SHAKE stats (type/ave/delta) on step 5000 - 2 1.09002 1.88652e-07 - 4 0.945017 1.11022e-16 - 5 1.00002 7.5027e-06 - 6 109.47 0.000605716 ----------------- Step 5000 ----- CPU = 13.0506 (sec) ---------------- -TotEng = -3329.4020 KinEng = 668.8162 Temp = 308.7715 -PotEng = -3998.2182 E_bond = 0.6560 E_angle = 0.6876 -E_dihed = 0.1921 E_impro = 0.0000 E_vdwl = 762.8239 -E_coul = 14887.4371 E_long = -19650.0149 Press = -266.3436 -Volume = 11070.5412 -SHAKE stats (type/ave/delta) on step 6000 - 2 1.09 3.62941e-07 - 4 0.945001 0 - 5 1 4.5458e-06 - 6 109.47 0.000427657 ----------------- Step 6000 ----- CPU = 15.8118 (sec) ---------------- -TotEng = -3399.7604 KinEng = 627.3639 Temp = 289.6343 -PotEng = -4027.1243 E_bond = 1.0917 E_angle = 1.5339 -E_dihed = 1.6562 E_impro = 0.0000 E_vdwl = 737.5998 -E_coul = 14882.5116 E_long = -19651.5175 Press = -700.5427 -Volume = 10927.8549 -SHAKE stats (type/ave/delta) on step 7000 - 2 1.09004 3.49321e-07 - 4 0.945038 0 - 5 1.00004 3.85608e-06 - 6 109.47 0.000367893 ----------------- Step 7000 ----- CPU = 18.5292 (sec) ---------------- -TotEng = -3277.7424 KinEng = 701.4521 Temp = 323.8385 -PotEng = -3979.1946 E_bond = 1.3566 E_angle = 1.2862 -E_dihed = 1.4763 E_impro = 0.0000 E_vdwl = 782.5368 -E_coul = 14884.4580 E_long = -19650.3085 Press = 618.9891 -Volume = 10922.0887 -SHAKE stats (type/ave/delta) on step 8000 - 2 1.09 1.09982e-06 - 4 0.945 0 - 5 1 8.88099e-06 - 6 109.47 0.000771179 ----------------- Step 8000 ----- CPU = 21.2993 (sec) ---------------- -TotEng = -3275.6623 KinEng = 682.2747 Temp = 314.9849 -PotEng = -3957.9370 E_bond = 0.5256 E_angle = 1.3297 -E_dihed = 0.5502 E_impro = 0.0000 E_vdwl = 764.4418 -E_coul = 14925.9387 E_long = -19650.7230 Press = 267.6285 -Volume = 11144.5971 -SHAKE stats (type/ave/delta) on step 9000 - 2 1.09013 8.30916e-07 - 4 0.945116 0 - 5 1.00012 3.9234e-06 - 6 109.47 0.000400096 ----------------- Step 9000 ----- CPU = 24.0954 (sec) ---------------- -TotEng = -3253.4290 KinEng = 687.1937 Temp = 317.2558 -PotEng = -3940.6227 E_bond = 0.1820 E_angle = 1.9554 -E_dihed = 0.3348 E_impro = 0.0000 E_vdwl = 745.2296 -E_coul = 14961.6400 E_long = -19649.9645 Press = 106.0587 -Volume = 10978.0177 -SHAKE stats (type/ave/delta) on step 10000 - 2 1.09 2.03614e-07 - 4 0.944997 0 - 5 0.999998 3.67878e-06 - 6 109.47 0.000368998 ----------------- Step 10000 ----- CPU = 26.8270 (sec) ---------------- -TotEng = -3338.0512 KinEng = 657.2942 Temp = 303.4522 -PotEng = -3995.3454 E_bond = 1.1957 E_angle = 0.5646 -E_dihed = 1.1543 E_impro = 0.0000 E_vdwl = 695.8693 -E_coul = 14955.4315 E_long = -19649.5608 Press = -1133.7227 -Volume = 10852.5093 -SHAKE stats (type/ave/delta) on step 11000 - 2 1.08995 2.6884e-07 - 4 0.944955 1.22125e-15 - 5 0.999954 5.0581e-06 - 6 109.47 0.000475887 ----------------- Step 11000 ----- CPU = 29.6983 (sec) ---------------- -TotEng = -3343.6505 KinEng = 635.5980 Temp = 293.4357 -PotEng = -3979.2485 E_bond = 1.2138 E_angle = 2.0145 -E_dihed = 0.0838 E_impro = 0.0000 E_vdwl = 787.6886 -E_coul = 14878.3322 E_long = -19648.5814 Press = 584.7587 -Volume = 11041.9176 -SHAKE stats (type/ave/delta) on step 12000 - 2 1.08999 3.22975e-07 - 4 0.944989 0 - 5 0.99999 4.62125e-06 - 6 109.47 0.000472431 ----------------- Step 12000 ----- CPU = 32.6082 (sec) ---------------- -TotEng = -3408.9593 KinEng = 632.9036 Temp = 292.1918 -PotEng = -4041.8629 E_bond = 0.1483 E_angle = 4.0967 -E_dihed = 1.7820 E_impro = 0.0000 E_vdwl = 780.4196 -E_coul = 14822.3902 E_long = -19650.6997 Press = -264.3819 -Volume = 11044.2865 -SHAKE stats (type/ave/delta) on step 13000 - 2 1.08993 3.75872e-06 - 4 0.944936 0 - 5 0.999932 1.13396e-05 - 6 109.47 0.0012135 ----------------- Step 13000 ----- CPU = 35.5989 (sec) ---------------- -TotEng = -3358.7575 KinEng = 649.9023 Temp = 300.0395 -PotEng = -4008.6597 E_bond = 0.2769 E_angle = 1.6738 -E_dihed = 0.9313 E_impro = 0.0000 E_vdwl = 782.3699 -E_coul = 14853.8677 E_long = -19647.7794 Press = 109.8816 -Volume = 11042.7551 -SHAKE stats (type/ave/delta) on step 14000 - 2 1.09001 1.91694e-06 - 4 0.945012 0 - 5 1.00001 1.37869e-05 - 6 109.47 0.00113667 ----------------- Step 14000 ----- CPU = 38.5543 (sec) ---------------- -TotEng = -3341.6791 KinEng = 656.2381 Temp = 302.9646 -PotEng = -3997.9172 E_bond = 0.1703 E_angle = 3.5813 -E_dihed = 0.1498 E_impro = 0.0000 E_vdwl = 773.3285 -E_coul = 14873.8705 E_long = -19649.0177 Press = 113.0673 -Volume = 10977.8483 -SHAKE stats (type/ave/delta) on step 15000 - 2 1.09002 8.74147e-07 - 4 0.945015 0 - 5 1.00002 7.53763e-06 - 6 109.47 0.000719878 ----------------- Step 15000 ----- CPU = 41.4642 (sec) ---------------- -TotEng = -3355.0683 KinEng = 644.8247 Temp = 297.6954 -PotEng = -3999.8930 E_bond = 0.0112 E_angle = 2.2050 -E_dihed = 0.0885 E_impro = 0.0000 E_vdwl = 744.0030 -E_coul = 14905.3339 E_long = -19651.5346 Press = -412.3518 -Volume = 10967.7501 -SHAKE stats (type/ave/delta) on step 16000 - 2 1.09004 8.49066e-07 - 4 0.945035 0 - 5 1.00004 6.77636e-06 - 6 109.47 0.000563811 ----------------- Step 16000 ----- CPU = 44.3274 (sec) ---------------- -TotEng = -3333.4172 KinEng = 659.7653 Temp = 304.5930 -PotEng = -3993.1825 E_bond = 0.0368 E_angle = 4.5594 -E_dihed = 0.3091 E_impro = 0.0000 E_vdwl = 733.0931 -E_coul = 14919.8756 E_long = -19651.0565 Press = -476.9490 -Volume = 10842.3618 -SHAKE stats (type/ave/delta) on step 17000 - 2 1.09007 4.02556e-07 - 4 0.94506 0 - 5 1.00006 6.28564e-06 - 6 109.47 0.000483654 ----------------- Step 17000 ----- CPU = 47.2279 (sec) ---------------- -TotEng = -3342.0915 KinEng = 671.3960 Temp = 309.9625 -PotEng = -4013.4875 E_bond = 0.1839 E_angle = 1.9810 -E_dihed = 0.3354 E_impro = 0.0000 E_vdwl = 808.8125 -E_coul = 14825.0393 E_long = -19649.8395 Press = 816.7787 -Volume = 10882.2536 -SHAKE stats (type/ave/delta) on step 18000 - 2 1.09013 4.96135e-07 - 4 0.945111 1.55431e-15 - 5 1.00012 5.26621e-06 - 6 109.47 0.000441323 ----------------- Step 18000 ----- CPU = 50.0967 (sec) ---------------- -TotEng = -3323.1081 KinEng = 632.8776 Temp = 292.1798 -PotEng = -3955.9858 E_bond = 0.0809 E_angle = 0.9757 -E_dihed = 1.1387 E_impro = 0.0000 E_vdwl = 765.6506 -E_coul = 14924.9728 E_long = -19648.8044 Press = 219.3952 -Volume = 11091.2723 -SHAKE stats (type/ave/delta) on step 19000 - 2 1.0901 2.89551e-06 - 4 0.94509 0 - 5 1.0001 1.19025e-05 - 6 109.47 0.000853968 ----------------- Step 19000 ----- CPU = 52.9821 (sec) ---------------- -TotEng = -3379.6348 KinEng = 657.4941 Temp = 303.5445 -PotEng = -4037.1288 E_bond = 0.3501 E_angle = 2.6780 -E_dihed = 0.4627 E_impro = 0.0000 E_vdwl = 836.3367 -E_coul = 14771.3574 E_long = -19648.3137 Press = 1099.0038 -Volume = 10858.3356 -SHAKE stats (type/ave/delta) on step 20000 - 2 1.08991 1.14671e-06 - 4 0.944924 5.55112e-16 - 5 0.999921 5.53079e-06 - 6 109.47 0.000464729 ----------------- Step 20000 ----- CPU = 55.8639 (sec) ---------------- -TotEng = -3323.6005 KinEng = 667.1655 Temp = 308.0094 -PotEng = -3990.7660 E_bond = 0.4638 E_angle = 3.0360 -E_dihed = 1.1158 E_impro = 0.0000 E_vdwl = 753.4071 -E_coul = 14901.5474 E_long = -19650.3362 Press = -152.1080 -Volume = 10939.9242 -SHAKE stats (type/ave/delta) on step 21000 - 2 1.08999 4.99356e-07 - 4 0.944987 0 - 5 0.999987 4.43594e-06 - 6 109.47 0.000455897 ----------------- Step 21000 ----- CPU = 58.7526 (sec) ---------------- -TotEng = -3311.4700 KinEng = 671.1729 Temp = 309.8595 -PotEng = -3982.6428 E_bond = 0.0436 E_angle = 2.7489 -E_dihed = 0.9616 E_impro = 0.0000 E_vdwl = 814.6897 -E_coul = 14850.1843 E_long = -19651.2708 Press = 1537.8657 -Volume = 10752.9291 -SHAKE stats (type/ave/delta) on step 22000 - 2 1.09005 9.96198e-07 - 4 0.94504 0 - 5 1.00004 7.8567e-06 - 6 109.47 0.00127517 ----------------- Step 22000 ----- CPU = 61.6361 (sec) ---------------- -TotEng = -3322.1196 KinEng = 642.4856 Temp = 296.6155 -PotEng = -3964.6052 E_bond = 0.4329 E_angle = 3.1230 -E_dihed = 0.4583 E_impro = 0.0000 E_vdwl = 760.4664 -E_coul = 14922.3869 E_long = -19651.4727 Press = -232.1732 -Volume = 11279.8369 -SHAKE stats (type/ave/delta) on step 23000 - 2 1.09004 1.76487e-06 - 4 0.945035 0 - 5 1.00004 6.14797e-06 - 6 109.47 0.000594824 ----------------- Step 23000 ----- CPU = 64.4384 (sec) ---------------- -TotEng = -3320.6909 KinEng = 672.4120 Temp = 310.4316 -PotEng = -3993.1029 E_bond = 0.2273 E_angle = 2.9497 -E_dihed = 0.7470 E_impro = 0.0000 E_vdwl = 777.3663 -E_coul = 14875.4508 E_long = -19649.8441 Press = 693.2605 -Volume = 10755.5734 -SHAKE stats (type/ave/delta) on step 24000 - 2 1.0901 2.27798e-06 - 4 0.945093 0 - 5 1.0001 1.18431e-05 - 6 109.47 0.00102309 ----------------- Step 24000 ----- CPU = 67.2307 (sec) ---------------- -TotEng = -3345.0045 KinEng = 638.4695 Temp = 294.7614 -PotEng = -3983.4739 E_bond = 0.0878 E_angle = 3.8329 -E_dihed = 0.1459 E_impro = 0.0000 E_vdwl = 769.4060 -E_coul = 14893.2221 E_long = -19650.1686 Press = 387.7248 -Volume = 10764.7144 -SHAKE stats (type/ave/delta) on step 25000 - 2 1.09002 3.46079e-07 - 4 0.94502 0 - 5 1.00002 3.92959e-06 - 6 109.47 0.000357799 ----------------- Step 25000 ----- CPU = 69.9819 (sec) ---------------- -TotEng = -3400.8492 KinEng = 653.1481 Temp = 301.5380 -PotEng = -4053.9973 E_bond = 0.0765 E_angle = 1.1034 -E_dihed = 2.1173 E_impro = 0.0000 E_vdwl = 754.7374 -E_coul = 14839.6671 E_long = -19651.6990 Press = -686.0974 -Volume = 10943.1181 -SHAKE stats (type/ave/delta) on step 26000 - 2 1.08982 3.52324e-06 - 4 0.944843 0 - 5 0.999832 8.69253e-06 - 6 109.47 0.000811171 ----------------- Step 26000 ----- CPU = 72.7935 (sec) ---------------- -TotEng = -3343.9100 KinEng = 636.5672 Temp = 293.8832 -PotEng = -3980.4773 E_bond = 0.6973 E_angle = 2.0124 -E_dihed = 0.3292 E_impro = 0.0000 E_vdwl = 786.6682 -E_coul = 14878.6484 E_long = -19648.8327 Press = 738.0781 -Volume = 10799.3732 -SHAKE stats (type/ave/delta) on step 27000 - 2 1.09 4.49165e-07 - 4 0.944996 0 - 5 0.999997 5.18712e-06 - 6 109.47 0.000414716 ----------------- Step 27000 ----- CPU = 75.6099 (sec) ---------------- -TotEng = -3308.2354 KinEng = 667.8030 Temp = 308.3038 -PotEng = -3976.0384 E_bond = 0.6901 E_angle = 2.8404 -E_dihed = 2.5171 E_impro = 0.0000 E_vdwl = 684.8857 -E_coul = 14984.4501 E_long = -19651.4219 Press = -1511.8262 -Volume = 11145.2058 -SHAKE stats (type/ave/delta) on step 28000 - 2 1.09006 1.18592e-06 - 4 0.94505 0 - 5 1.00005 5.59568e-06 - 6 109.47 0.00056615 ----------------- Step 28000 ----- CPU = 78.3705 (sec) ---------------- -TotEng = -3357.4735 KinEng = 632.7497 Temp = 292.1207 -PotEng = -3990.2232 E_bond = 0.9005 E_angle = 3.2025 -E_dihed = 0.4364 E_impro = 0.0000 E_vdwl = 733.1482 -E_coul = 14921.4433 E_long = -19649.3540 Press = -530.0229 -Volume = 10897.7357 -SHAKE stats (type/ave/delta) on step 29000 - 2 1.09001 8.02182e-07 - 4 0.945011 0 - 5 1.00001 4.08009e-06 - 6 109.47 0.000421482 ----------------- Step 29000 ----- CPU = 81.1462 (sec) ---------------- -TotEng = -3316.6148 KinEng = 646.0184 Temp = 298.2465 -PotEng = -3962.6332 E_bond = 0.3347 E_angle = 2.2213 -E_dihed = 2.0474 E_impro = 0.0000 E_vdwl = 777.2786 -E_coul = 14905.4452 E_long = -19649.9604 Press = 442.6397 -Volume = 11051.7613 -SHAKE stats (type/ave/delta) on step 30000 - 2 1.08995 1.58859e-06 - 4 0.944959 0 - 5 0.999958 5.28533e-06 - 6 109.47 0.000482186 ----------------- Step 30000 ----- CPU = 83.9011 (sec) ---------------- -TotEng = -3326.6443 KinEng = 666.1477 Temp = 307.5395 -PotEng = -3992.7920 E_bond = 0.1304 E_angle = 4.1951 -E_dihed = 1.6753 E_impro = 0.0000 E_vdwl = 765.3654 -E_coul = 14884.9052 E_long = -19649.0635 Press = -320.6762 -Volume = 11139.0340 -SHAKE stats (type/ave/delta) on step 31000 - 2 1.08992 1.22153e-06 - 4 0.944933 0 - 5 0.99993 4.15258e-06 - 6 109.47 0.000401312 ----------------- Step 31000 ----- CPU = 86.6145 (sec) ---------------- -TotEng = -3286.8069 KinEng = 642.4821 Temp = 296.6139 -PotEng = -3929.2890 E_bond = 0.2603 E_angle = 2.5284 -E_dihed = 0.7550 E_impro = 0.0000 E_vdwl = 693.5106 -E_coul = 15023.5707 E_long = -19649.9140 Press = -1162.7936 -Volume = 11292.8658 -SHAKE stats (type/ave/delta) on step 32000 - 2 1.08985 1.85508e-06 - 4 0.944866 0 - 5 0.999859 7.48776e-06 - 6 109.47 0.000721311 ----------------- Step 32000 ----- CPU = 89.3949 (sec) ---------------- -TotEng = -3320.5533 KinEng = 643.5355 Temp = 297.1002 -PotEng = -3964.0888 E_bond = 1.0796 E_angle = 2.4685 -E_dihed = 0.7515 E_impro = 0.0000 E_vdwl = 753.0999 -E_coul = 14928.8024 E_long = -19650.2906 Press = -150.5866 -Volume = 10979.9120 -SHAKE stats (type/ave/delta) on step 33000 - 2 1.09005 9.58567e-07 - 4 0.945042 0 - 5 1.00005 1.01902e-05 - 6 109.47 0.00066764 ----------------- Step 33000 ----- CPU = 92.1397 (sec) ---------------- -TotEng = -3326.0919 KinEng = 655.4132 Temp = 302.5838 -PotEng = -3981.5051 E_bond = 0.6341 E_angle = 2.2089 -E_dihed = 0.1787 E_impro = 0.0000 E_vdwl = 747.7887 -E_coul = 14917.8028 E_long = -19650.1183 Press = -552.4992 -Volume = 11325.5626 -SHAKE stats (type/ave/delta) on step 34000 - 2 1.08994 1.25145e-06 - 4 0.944951 0 - 5 0.999949 6.8338e-06 - 6 109.47 0.000761199 ----------------- Step 34000 ----- CPU = 95.0195 (sec) ---------------- -TotEng = -3347.9625 KinEng = 633.4703 Temp = 292.4534 -PotEng = -3981.4328 E_bond = 0.1431 E_angle = 4.0331 -E_dihed = 0.3496 E_impro = 0.0000 E_vdwl = 832.2229 -E_coul = 14827.0415 E_long = -19645.2229 Press = 1542.8300 -Volume = 10949.1060 -SHAKE stats (type/ave/delta) on step 35000 - 2 1.09002 1.78235e-06 - 4 0.945019 0 - 5 1.00002 8.9064e-06 - 6 109.47 0.000789419 ----------------- Step 35000 ----- CPU = 97.7046 (sec) ---------------- -TotEng = -3297.7620 KinEng = 673.6980 Temp = 311.0253 -PotEng = -3971.4600 E_bond = 0.8471 E_angle = 2.1768 -E_dihed = 0.0894 E_impro = 0.0000 E_vdwl = 731.5289 -E_coul = 14944.6770 E_long = -19650.7793 Press = -502.4334 -Volume = 11076.9061 -SHAKE stats (type/ave/delta) on step 36000 - 2 1.08997 3.95346e-06 - 4 0.944973 0 - 5 0.999972 8.12969e-06 - 6 109.47 0.000675075 ----------------- Step 36000 ----- CPU = 100.4789 (sec) ---------------- -TotEng = -3328.2729 KinEng = 648.4538 Temp = 299.3708 -PotEng = -3976.7267 E_bond = 0.6243 E_angle = 3.2058 -E_dihed = 0.3869 E_impro = 0.0000 E_vdwl = 781.9091 -E_coul = 14886.7658 E_long = -19649.6186 Press = 436.4975 -Volume = 10969.4431 -SHAKE stats (type/ave/delta) on step 37000 - 2 1.09013 2.03767e-06 - 4 0.945111 0 - 5 1.00012 1.32046e-05 - 6 109.47 0.00144946 ----------------- Step 37000 ----- CPU = 103.2527 (sec) ---------------- -TotEng = -3254.3336 KinEng = 659.1419 Temp = 304.3052 -PotEng = -3913.4755 E_bond = 0.4454 E_angle = 3.0213 -E_dihed = 1.3350 E_impro = 0.0000 E_vdwl = 804.7771 -E_coul = 14926.4498 E_long = -19649.5041 Press = 1465.6736 -Volume = 10904.8642 -SHAKE stats (type/ave/delta) on step 38000 - 2 1.08992 3.27256e-06 - 4 0.944934 0 - 5 0.999931 9.94233e-06 - 6 109.47 0.000916478 ----------------- Step 38000 ----- CPU = 105.9819 (sec) ---------------- -TotEng = -3346.7288 KinEng = 679.0574 Temp = 313.4996 -PotEng = -4025.7861 E_bond = 0.9557 E_angle = 2.9194 -E_dihed = 0.3538 E_impro = 0.0000 E_vdwl = 763.9194 -E_coul = 14856.9512 E_long = -19650.8856 Press = 15.9118 -Volume = 10894.5920 -SHAKE stats (type/ave/delta) on step 39000 - 2 1.08991 1.70912e-06 - 4 0.944928 0 - 5 0.999919 8.44267e-06 - 6 109.47 0.000643911 ----------------- Step 39000 ----- CPU = 108.7624 (sec) ---------------- -TotEng = -3390.9837 KinEng = 627.6793 Temp = 289.7799 -PotEng = -4018.6631 E_bond = 0.1727 E_angle = 4.4610 -E_dihed = 0.6430 E_impro = 0.0000 E_vdwl = 767.6392 -E_coul = 14860.7058 E_long = -19652.2848 Press = -100.7552 -Volume = 10944.5402 -SHAKE stats (type/ave/delta) on step 40000 - 2 1.09003 1.26924e-06 - 4 0.945028 0 - 5 1.00003 1.47204e-05 - 6 109.47 0.00114625 ----------------- Step 40000 ----- CPU = 111.5463 (sec) ---------------- -TotEng = -3303.3352 KinEng = 676.0197 Temp = 312.0972 -PotEng = -3979.3549 E_bond = 0.0436 E_angle = 4.2183 -E_dihed = 2.9994 E_impro = 0.0000 E_vdwl = 733.6119 -E_coul = 14930.1106 E_long = -19650.3388 Press = -578.3384 -Volume = 11047.6607 -SHAKE stats (type/ave/delta) on step 41000 - 2 1.08992 1.11256e-06 - 4 0.944933 0 - 5 0.99993 7.27512e-06 - 6 109.47 0.000690934 ----------------- Step 41000 ----- CPU = 114.3167 (sec) ---------------- -TotEng = -3384.2211 KinEng = 631.1231 Temp = 291.3698 -PotEng = -4015.3442 E_bond = 0.6045 E_angle = 1.1257 -E_dihed = 1.4672 E_impro = 0.0000 E_vdwl = 752.6557 -E_coul = 14878.4934 E_long = -19649.6908 Press = -317.1641 -Volume = 10800.2602 -SHAKE stats (type/ave/delta) on step 42000 - 2 1.08993 6.81004e-07 - 4 0.944936 0 - 5 0.999933 7.76801e-06 - 6 109.47 0.000556266 ----------------- Step 42000 ----- CPU = 117.0391 (sec) ---------------- -TotEng = -3358.6852 KinEng = 626.8848 Temp = 289.4131 -PotEng = -3985.5700 E_bond = 0.2024 E_angle = 4.4950 -E_dihed = 0.3259 E_impro = 0.0000 E_vdwl = 764.3603 -E_coul = 14894.1019 E_long = -19649.0555 Press = 78.7524 -Volume = 11004.1719 -SHAKE stats (type/ave/delta) on step 43000 - 2 1.09008 3.08005e-07 - 4 0.945073 0 - 5 1.00008 4.52546e-06 - 6 109.47 0.000434336 ----------------- Step 43000 ----- CPU = 119.8131 (sec) ---------------- -TotEng = -3345.7249 KinEng = 654.7836 Temp = 302.2931 -PotEng = -4000.5085 E_bond = 0.0409 E_angle = 2.4010 -E_dihed = 2.1471 E_impro = 0.0000 E_vdwl = 796.6377 -E_coul = 14847.6065 E_long = -19649.3416 Press = 537.6770 -Volume = 10913.0090 -SHAKE stats (type/ave/delta) on step 44000 - 2 1.09008 1.36584e-06 - 4 0.945066 0 - 5 1.00007 1.18073e-05 - 6 109.47 0.000969058 ----------------- Step 44000 ----- CPU = 122.5705 (sec) ---------------- -TotEng = -3399.1599 KinEng = 619.0868 Temp = 285.8130 -PotEng = -4018.2467 E_bond = 0.2303 E_angle = 4.2294 -E_dihed = 1.1526 E_impro = 0.0000 E_vdwl = 828.3768 -E_coul = 14799.1394 E_long = -19651.3753 Press = 1196.3314 -Volume = 10780.7881 -SHAKE stats (type/ave/delta) on step 45000 - 2 1.09001 6.26693e-07 - 4 0.945006 0 - 5 1.00001 5.25906e-06 - 6 109.47 0.000520095 ----------------- Step 45000 ----- CPU = 125.4078 (sec) ---------------- -TotEng = -3304.3671 KinEng = 649.1222 Temp = 299.6794 -PotEng = -3953.4893 E_bond = 0.6637 E_angle = 4.4704 -E_dihed = 1.4889 E_impro = 0.0000 E_vdwl = 721.9330 -E_coul = 14967.6276 E_long = -19649.6729 Press = -562.2744 -Volume = 11029.3559 -SHAKE stats (type/ave/delta) on step 46000 - 2 1.08993 2.05517e-06 - 4 0.944941 1.66533e-15 - 5 0.999938 4.82683e-06 - 6 109.47 0.000478335 ----------------- Step 46000 ----- CPU = 128.1250 (sec) ---------------- -TotEng = -3353.1232 KinEng = 611.0273 Temp = 282.0922 -PotEng = -3964.1506 E_bond = 0.1752 E_angle = 4.1814 -E_dihed = 0.1173 E_impro = 0.0000 E_vdwl = 759.9704 -E_coul = 14920.1018 E_long = -19648.6967 Press = -219.0682 -Volume = 11239.7337 -SHAKE stats (type/ave/delta) on step 47000 - 2 1.08999 5.68544e-07 - 4 0.944993 0 - 5 0.999994 6.47624e-06 - 6 109.47 0.000533807 ----------------- Step 47000 ----- CPU = 130.9137 (sec) ---------------- -TotEng = -3349.4226 KinEng = 641.2903 Temp = 296.0637 -PotEng = -3990.7129 E_bond = 0.3184 E_angle = 5.4203 -E_dihed = 0.0335 E_impro = 0.0000 E_vdwl = 824.6761 -E_coul = 14829.0748 E_long = -19650.2360 Press = 1236.0102 -Volume = 10795.1706 -SHAKE stats (type/ave/delta) on step 48000 - 2 1.09006 4.03585e-06 - 4 0.945049 0 - 5 1.00005 6.80503e-06 - 6 109.47 0.000542252 ----------------- Step 48000 ----- CPU = 133.6645 (sec) ---------------- -TotEng = -3341.1105 KinEng = 633.7689 Temp = 292.5913 -PotEng = -3974.8793 E_bond = 0.1186 E_angle = 2.3109 -E_dihed = 0.3743 E_impro = 0.0000 E_vdwl = 779.4490 -E_coul = 14893.7042 E_long = -19650.8364 Press = -111.4783 -Volume = 11123.6991 -SHAKE stats (type/ave/delta) on step 49000 - 2 1.09006 2.40959e-07 - 4 0.945052 0 - 5 1.00006 4.69122e-06 - 6 109.47 0.000358664 ----------------- Step 49000 ----- CPU = 136.4141 (sec) ---------------- -TotEng = -3411.4197 KinEng = 640.8757 Temp = 295.8722 -PotEng = -4052.2953 E_bond = 0.7926 E_angle = 3.3549 -E_dihed = 0.0558 E_impro = 0.0000 E_vdwl = 790.6068 -E_coul = 14803.5629 E_long = -19650.6684 Press = -275.9105 -Volume = 11093.5370 -SHAKE stats (type/ave/delta) on step 50000 - 2 1.08998 1.05948e-05 - 4 0.944986 0 - 5 0.999986 1.33278e-05 - 6 109.47 0.00114061 ----------------- Step 50000 ----- CPU = 139.1352 (sec) ---------------- -TotEng = -3312.1277 KinEng = 675.6043 Temp = 311.9054 -PotEng = -3987.7320 E_bond = 0.9279 E_angle = 1.9885 -E_dihed = 0.2728 E_impro = 0.0000 E_vdwl = 774.2190 -E_coul = 14884.8654 E_long = -19650.0055 Press = 343.0839 -Volume = 11049.2536 -SHAKE stats (type/ave/delta) on step 51000 - 2 1.09007 2.22981e-06 - 4 0.945063 0 - 5 1.00007 7.85451e-06 - 6 109.47 0.000500539 ----------------- Step 51000 ----- CPU = 141.8967 (sec) ---------------- -TotEng = -3365.2623 KinEng = 638.5262 Temp = 294.7876 -PotEng = -4003.7884 E_bond = 0.4405 E_angle = 3.5182 -E_dihed = 0.2514 E_impro = 0.0000 E_vdwl = 749.3703 -E_coul = 14893.2972 E_long = -19650.6660 Press = -531.0686 -Volume = 11057.3657 -SHAKE stats (type/ave/delta) on step 52000 - 2 1.09001 1.22166e-06 - 4 0.945009 0 - 5 1.00001 5.0169e-06 - 6 109.47 0.000412033 ----------------- Step 52000 ----- CPU = 144.6637 (sec) ---------------- -TotEng = -3335.9061 KinEng = 652.6648 Temp = 301.3149 -PotEng = -3988.5709 E_bond = 0.7313 E_angle = 3.8341 -E_dihed = 0.3489 E_impro = 0.0000 E_vdwl = 768.7203 -E_coul = 14889.7335 E_long = -19651.9390 Press = -369.7171 -Volume = 11212.7909 -SHAKE stats (type/ave/delta) on step 53000 - 2 1.08998 1.85176e-06 - 4 0.944979 0 - 5 0.999978 7.26929e-06 - 6 109.47 0.0007596 ----------------- Step 53000 ----- CPU = 147.4599 (sec) ---------------- -TotEng = -3336.3387 KinEng = 640.4052 Temp = 295.6550 -PotEng = -3976.7439 E_bond = 0.4760 E_angle = 3.9729 -E_dihed = 0.3578 E_impro = 0.0000 E_vdwl = 765.1925 -E_coul = 14903.4203 E_long = -19650.1635 Press = 91.8856 -Volume = 10971.4456 -SHAKE stats (type/ave/delta) on step 54000 - 2 1.09 9.9329e-08 - 4 0.944996 0 - 5 0.999997 3.49847e-06 - 6 109.47 0.00037444 ----------------- Step 54000 ----- CPU = 150.2394 (sec) ---------------- -TotEng = -3340.5054 KinEng = 645.4296 Temp = 297.9747 -PotEng = -3985.9351 E_bond = 0.5807 E_angle = 6.2144 -E_dihed = 0.3612 E_impro = 0.0000 E_vdwl = 723.1469 -E_coul = 14930.8272 E_long = -19647.0655 Press = -457.8876 -Volume = 10887.7486 -SHAKE stats (type/ave/delta) on step 55000 - 2 1.08998 1.81723e-07 - 4 0.944983 0 - 5 0.999983 4.02764e-06 - 6 109.47 0.000381373 ----------------- Step 55000 ----- CPU = 153.1333 (sec) ---------------- -TotEng = -3405.6299 KinEng = 643.1156 Temp = 296.9064 -PotEng = -4048.7455 E_bond = 0.3215 E_angle = 2.8723 -E_dihed = 0.7979 E_impro = 0.0000 E_vdwl = 786.0754 -E_coul = 14807.6695 E_long = -19646.4821 Press = 300.6264 -Volume = 10693.8232 -SHAKE stats (type/ave/delta) on step 56000 - 2 1.09009 2.33037e-06 - 4 0.945081 0 - 5 1.00009 5.51821e-06 - 6 109.47 0.000527244 ----------------- Step 56000 ----- CPU = 155.9854 (sec) ---------------- -TotEng = -3369.4841 KinEng = 672.6676 Temp = 310.5496 -PotEng = -4042.1517 E_bond = 0.3457 E_angle = 6.6238 -E_dihed = 0.3432 E_impro = 0.0000 E_vdwl = 799.6607 -E_coul = 14803.3686 E_long = -19652.4937 Press = 260.4162 -Volume = 10882.8504 -SHAKE stats (type/ave/delta) on step 57000 - 2 1.09003 7.08907e-06 - 4 0.945022 0 - 5 1.00003 1.07341e-05 - 6 109.47 0.000961811 ----------------- Step 57000 ----- CPU = 158.7541 (sec) ---------------- -TotEng = -3401.9455 KinEng = 613.8195 Temp = 283.3813 -PotEng = -4015.7649 E_bond = 0.0560 E_angle = 4.5455 -E_dihed = 1.0017 E_impro = 0.0000 E_vdwl = 759.1824 -E_coul = 14866.4698 E_long = -19647.0204 Press = -414.7567 -Volume = 10868.2134 -SHAKE stats (type/ave/delta) on step 58000 - 2 1.09001 1.34464e-06 - 4 0.945011 0 - 5 1.00001 4.5353e-06 - 6 109.47 0.000419393 ----------------- Step 58000 ----- CPU = 161.4828 (sec) ---------------- -TotEng = -3334.6523 KinEng = 657.2159 Temp = 303.4160 -PotEng = -3991.8682 E_bond = 0.3683 E_angle = 5.0603 -E_dihed = 0.4007 E_impro = 0.0000 E_vdwl = 766.1305 -E_coul = 14885.4475 E_long = -19649.2755 Press = 264.8077 -Volume = 10801.7494 -SHAKE stats (type/ave/delta) on step 59000 - 2 1.08998 2.6371e-06 - 4 0.944984 0 - 5 0.999984 8.61913e-06 - 6 109.47 0.000711849 ----------------- Step 59000 ----- CPU = 164.1886 (sec) ---------------- -TotEng = -3352.1514 KinEng = 673.3442 Temp = 310.8620 -PotEng = -4025.4956 E_bond = 1.1187 E_angle = 4.4134 -E_dihed = 0.1274 E_impro = 0.0000 E_vdwl = 757.5208 -E_coul = 14860.2975 E_long = -19648.9733 Press = -352.2329 -Volume = 10919.8886 -SHAKE stats (type/ave/delta) on step 60000 - 2 1.08994 1.11807e-06 - 4 0.944946 0 - 5 0.999944 6.34293e-06 - 6 109.47 0.000482486 ----------------- Step 60000 ----- CPU = 166.9628 (sec) ---------------- -TotEng = -3403.4621 KinEng = 656.6099 Temp = 303.1363 -PotEng = -4060.0720 E_bond = 0.7644 E_angle = 6.4483 -E_dihed = 0.1281 E_impro = 0.0000 E_vdwl = 730.5979 -E_coul = 14850.1487 E_long = -19648.1594 Press = -1326.5799 -Volume = 10861.1991 -SHAKE stats (type/ave/delta) on step 61000 - 2 1.08999 1.3739e-06 - 4 0.944995 0 - 5 0.999996 4.37125e-06 - 6 109.47 0.000495802 ----------------- Step 61000 ----- CPU = 169.7070 (sec) ---------------- -TotEng = -3339.5824 KinEng = 676.1225 Temp = 312.1446 -PotEng = -4015.7049 E_bond = 1.7776 E_angle = 3.9823 -E_dihed = 1.5628 E_impro = 0.0000 E_vdwl = 738.7802 -E_coul = 14887.0257 E_long = -19648.8335 Press = -803.2902 -Volume = 11166.0920 -SHAKE stats (type/ave/delta) on step 62000 - 2 1.08998 8.63545e-06 - 4 0.944986 0 - 5 0.999988 1.17201e-05 - 6 109.47 0.000802742 ----------------- Step 62000 ----- CPU = 172.4633 (sec) ---------------- -TotEng = -3329.7173 KinEng = 625.9720 Temp = 288.9917 -PotEng = -3955.6893 E_bond = 1.0235 E_angle = 4.6517 -E_dihed = 2.3090 E_impro = 0.0000 E_vdwl = 760.1917 -E_coul = 14926.1870 E_long = -19650.0522 Press = 343.9202 -Volume = 10843.6940 -SHAKE stats (type/ave/delta) on step 63000 - 2 1.09006 1.01378e-06 - 4 0.945052 0 - 5 1.00006 5.68299e-06 - 6 109.47 0.000482124 ----------------- Step 63000 ----- CPU = 175.2352 (sec) ---------------- -TotEng = -3351.7897 KinEng = 627.7098 Temp = 289.7940 -PotEng = -3979.4995 E_bond = 0.0689 E_angle = 6.7832 -E_dihed = 1.4130 E_impro = 0.0000 E_vdwl = 735.1621 -E_coul = 14925.8926 E_long = -19648.8192 Press = -573.5825 -Volume = 11120.8863 -SHAKE stats (type/ave/delta) on step 64000 - 2 1.08985 2.47878e-06 - 4 0.944868 0 - 5 0.999859 7.35009e-06 - 6 109.47 0.000583056 ----------------- Step 64000 ----- CPU = 178.0067 (sec) ---------------- -TotEng = -3422.1245 KinEng = 617.6704 Temp = 285.1591 -PotEng = -4039.7948 E_bond = 0.7751 E_angle = 5.5551 -E_dihed = 0.3788 E_impro = 0.0000 E_vdwl = 783.9118 -E_coul = 14819.0933 E_long = -19649.5089 Press = -134.0516 -Volume = 10931.4492 -SHAKE stats (type/ave/delta) on step 65000 - 2 1.0901 2.0292e-06 - 4 0.945082 0 - 5 1.00009 4.9816e-06 - 6 109.47 0.000444053 ----------------- Step 65000 ----- CPU = 180.7697 (sec) ---------------- -TotEng = -3352.2905 KinEng = 664.5268 Temp = 306.7913 -PotEng = -4016.8173 E_bond = 0.1004 E_angle = 6.0405 -E_dihed = 1.7117 E_impro = 0.0000 E_vdwl = 799.6023 -E_coul = 14826.6807 E_long = -19650.9529 Press = 382.5095 -Volume = 10978.6672 -SHAKE stats (type/ave/delta) on step 66000 - 2 1.09002 1.35008e-06 - 4 0.945014 0 - 5 1.00002 5.79912e-06 - 6 109.47 0.000428684 ----------------- Step 66000 ----- CPU = 183.5686 (sec) ---------------- -TotEng = -3337.3416 KinEng = 644.3466 Temp = 297.4747 -PotEng = -3981.6882 E_bond = 1.6365 E_angle = 5.3221 -E_dihed = 0.3346 E_impro = 0.0000 E_vdwl = 738.0531 -E_coul = 14923.2956 E_long = -19650.3300 Press = -440.9620 -Volume = 10960.1140 -SHAKE stats (type/ave/delta) on step 67000 - 2 1.0901 1.84866e-06 - 4 0.945092 1.11022e-15 - 5 1.0001 6.80596e-06 - 6 109.47 0.000709576 ----------------- Step 67000 ----- CPU = 186.2815 (sec) ---------------- -TotEng = -3326.2489 KinEng = 651.5706 Temp = 300.8098 -PotEng = -3977.8195 E_bond = 0.3425 E_angle = 4.5305 -E_dihed = 0.4101 E_impro = 0.0000 E_vdwl = 721.2772 -E_coul = 14944.4772 E_long = -19648.8569 Press = -1172.6034 -Volume = 11265.5303 -SHAKE stats (type/ave/delta) on step 68000 - 2 1.08995 1.20486e-05 - 4 0.944957 0 - 5 0.999955 1.74881e-05 - 6 109.47 0.00133745 ----------------- Step 68000 ----- CPU = 188.9173 (sec) ---------------- -TotEng = -3322.2759 KinEng = 664.1246 Temp = 306.6056 -PotEng = -3986.4005 E_bond = 0.8314 E_angle = 5.7108 -E_dihed = 0.1868 E_impro = 0.0000 E_vdwl = 759.2311 -E_coul = 14896.7283 E_long = -19649.0889 Press = -413.7660 -Volume = 11161.3038 -SHAKE stats (type/ave/delta) on step 69000 - 2 1.0901 1.12229e-06 - 4 0.945083 0 - 5 1.00009 6.05895e-06 - 6 109.47 0.000461528 ----------------- Step 69000 ----- CPU = 191.5029 (sec) ---------------- -TotEng = -3310.2635 KinEng = 658.5356 Temp = 304.0253 -PotEng = -3968.7991 E_bond = 0.3995 E_angle = 3.1216 -E_dihed = 0.9594 E_impro = 0.0000 E_vdwl = 831.1497 -E_coul = 14842.7730 E_long = -19647.2024 Press = 1103.4980 -Volume = 11258.0019 -SHAKE stats (type/ave/delta) on step 70000 - 2 1.08994 3.30997e-07 - 4 0.94495 0 - 5 0.999948 5.20316e-06 - 6 109.47 0.00041032 ----------------- Step 70000 ----- CPU = 194.0753 (sec) ---------------- -TotEng = -3346.2031 KinEng = 632.0275 Temp = 291.7874 -PotEng = -3978.2307 E_bond = 0.7190 E_angle = 7.8441 -E_dihed = 0.9343 E_impro = 0.0000 E_vdwl = 832.8158 -E_coul = 14828.0626 E_long = -19648.6064 Press = 1377.4062 -Volume = 10967.4799 -SHAKE stats (type/ave/delta) on step 71000 - 2 1.09001 1.9046e-06 - 4 0.945013 0 - 5 1.00001 5.54404e-06 - 6 109.47 0.000522249 ----------------- Step 71000 ----- CPU = 196.6935 (sec) ---------------- -TotEng = -3331.1336 KinEng = 644.6519 Temp = 297.6156 -PotEng = -3975.7855 E_bond = 1.3393 E_angle = 2.6629 -E_dihed = 2.5579 E_impro = 0.0000 E_vdwl = 793.6739 -E_coul = 14875.4199 E_long = -19651.4394 Press = 615.0489 -Volume = 11104.5557 -SHAKE stats (type/ave/delta) on step 72000 - 2 1.08995 4.70208e-07 - 4 0.944958 1.77636e-15 - 5 0.999956 4.59573e-06 - 6 109.47 0.000397022 ----------------- Step 72000 ----- CPU = 199.2674 (sec) ---------------- -TotEng = -3395.6234 KinEng = 624.2617 Temp = 288.2021 -PotEng = -4019.8851 E_bond = 2.2306 E_angle = 4.8013 -E_dihed = 0.5081 E_impro = 0.0000 E_vdwl = 804.5618 -E_coul = 14819.5932 E_long = -19651.5803 Press = 110.9540 -Volume = 11048.2380 -SHAKE stats (type/ave/delta) on step 73000 - 2 1.09006 5.74123e-07 - 4 0.94505 0 - 5 1.00005 4.59157e-06 - 6 109.47 0.000442897 ----------------- Step 73000 ----- CPU = 201.8455 (sec) ---------------- -TotEng = -3375.3976 KinEng = 635.0681 Temp = 293.1911 -PotEng = -4010.4657 E_bond = 1.2603 E_angle = 3.9601 -E_dihed = 0.9362 E_impro = 0.0000 E_vdwl = 773.1403 -E_coul = 14862.5740 E_long = -19652.3366 Press = 15.7788 -Volume = 10978.3906 -SHAKE stats (type/ave/delta) on step 74000 - 2 1.09001 1.58169e-06 - 4 0.945007 0 - 5 1.00001 5.56244e-06 - 6 109.47 0.000403264 ----------------- Step 74000 ----- CPU = 204.4546 (sec) ---------------- -TotEng = -3404.9056 KinEng = 619.0375 Temp = 285.7903 -PotEng = -4023.9430 E_bond = 1.1623 E_angle = 5.0523 -E_dihed = 0.9719 E_impro = 0.0000 E_vdwl = 727.4856 -E_coul = 14892.1703 E_long = -19650.7855 Press = -1111.3466 -Volume = 10820.6651 -SHAKE stats (type/ave/delta) on step 75000 - 2 1.08997 1.11843e-06 - 4 0.944974 0 - 5 0.999973 6.46982e-06 - 6 109.47 0.000561426 ----------------- Step 75000 ----- CPU = 207.1075 (sec) ---------------- -TotEng = -3375.5149 KinEng = 651.0587 Temp = 300.5735 -PotEng = -4026.5736 E_bond = 0.7324 E_angle = 4.5549 -E_dihed = 0.3556 E_impro = 0.0000 E_vdwl = 777.4752 -E_coul = 14839.6107 E_long = -19649.3024 Press = -169.1232 -Volume = 11046.7181 -SHAKE stats (type/ave/delta) on step 76000 - 2 1.09004 2.96396e-06 - 4 0.945035 0 - 5 1.00004 7.14486e-06 - 6 109.47 0.00054432 ----------------- Step 76000 ----- CPU = 209.7646 (sec) ---------------- -TotEng = -3320.7692 KinEng = 646.2858 Temp = 298.3700 -PotEng = -3967.0550 E_bond = 0.0978 E_angle = 3.1155 -E_dihed = 3.8959 E_impro = 0.0000 E_vdwl = 791.5810 -E_coul = 14883.8214 E_long = -19649.5667 Press = 789.3415 -Volume = 10871.3775 -SHAKE stats (type/ave/delta) on step 77000 - 2 1.09013 3.49364e-06 - 4 0.945114 0 - 5 1.00012 1.01726e-05 - 6 109.47 0.00107162 ----------------- Step 77000 ----- CPU = 212.3838 (sec) ---------------- -TotEng = -3399.0750 KinEng = 644.7276 Temp = 297.6506 -PotEng = -4043.8026 E_bond = 0.2817 E_angle = 4.7573 -E_dihed = 0.7254 E_impro = 0.0000 E_vdwl = 764.9989 -E_coul = 14834.5958 E_long = -19649.1617 Press = -489.4142 -Volume = 10976.1488 -SHAKE stats (type/ave/delta) on step 78000 - 2 1.09007 2.33229e-07 - 4 0.94506 0 - 5 1.00006 3.86704e-06 - 6 109.47 0.000371707 ----------------- Step 78000 ----- CPU = 215.1532 (sec) ---------------- -TotEng = -3341.8635 KinEng = 654.6427 Temp = 302.2281 -PotEng = -3996.5062 E_bond = 0.2525 E_angle = 4.2641 -E_dihed = 0.2330 E_impro = 0.0000 E_vdwl = 719.1003 -E_coul = 14930.2472 E_long = -19650.6034 Press = -1131.7823 -Volume = 11084.6477 -SHAKE stats (type/ave/delta) on step 79000 - 2 1.08986 3.0857e-06 - 4 0.944876 0 - 5 0.999869 6.614e-06 - 6 109.47 0.000929532 ----------------- Step 79000 ----- CPU = 217.8673 (sec) ---------------- -TotEng = -3327.4969 KinEng = 659.0076 Temp = 304.2432 -PotEng = -3986.5046 E_bond = 0.1078 E_angle = 3.7164 -E_dihed = 0.8828 E_impro = 0.0000 E_vdwl = 748.1390 -E_coul = 14909.8828 E_long = -19649.2334 Press = -161.5742 -Volume = 10868.5843 -SHAKE stats (type/ave/delta) on step 80000 - 2 1.09003 1.55905e-06 - 4 0.94503 0 - 5 1.00003 1.00091e-05 - 6 109.47 0.00123386 ----------------- Step 80000 ----- CPU = 220.4571 (sec) ---------------- -TotEng = -3390.1904 KinEng = 641.6400 Temp = 296.2251 -PotEng = -4031.8304 E_bond = 0.1823 E_angle = 5.3298 -E_dihed = 0.3127 E_impro = 0.0000 E_vdwl = 783.4052 -E_coul = 14830.6922 E_long = -19651.7525 Press = 164.4978 -Volume = 10824.6903 -SHAKE stats (type/ave/delta) on step 81000 - 2 1.08985 5.32828e-06 - 4 0.944867 1.66533e-15 - 5 0.999861 1.30183e-05 - 6 109.47 0.00131354 ----------------- Step 81000 ----- CPU = 223.0517 (sec) ---------------- -TotEng = -3344.8185 KinEng = 682.1917 Temp = 314.9466 -PotEng = -4027.0103 E_bond = 0.2841 E_angle = 5.8990 -E_dihed = 0.5632 E_impro = 0.0000 E_vdwl = 749.3817 -E_coul = 14866.9352 E_long = -19650.0734 Press = -703.7376 -Volume = 11061.5178 -SHAKE stats (type/ave/delta) on step 82000 - 2 1.08991 1.66531e-06 - 4 0.944923 0 - 5 0.99992 8.10245e-06 - 6 109.47 0.000739285 ----------------- Step 82000 ----- CPU = 225.6077 (sec) ---------------- -TotEng = -3413.7572 KinEng = 623.9480 Temp = 288.0573 -PotEng = -4037.7052 E_bond = 0.5788 E_angle = 3.9834 -E_dihed = 0.7769 E_impro = 0.0000 E_vdwl = 802.8181 -E_coul = 14802.1581 E_long = -19648.0205 Press = 336.9323 -Volume = 11014.8279 -SHAKE stats (type/ave/delta) on step 83000 - 2 1.08996 1.99787e-06 - 4 0.944965 0 - 5 0.999964 7.61539e-06 - 6 109.47 0.00077911 ----------------- Step 83000 ----- CPU = 228.2373 (sec) ---------------- -TotEng = -3385.7105 KinEng = 640.4014 Temp = 295.6533 -PotEng = -4026.1119 E_bond = 0.5074 E_angle = 3.5262 -E_dihed = 0.2209 E_impro = 0.0000 E_vdwl = 776.0897 -E_coul = 14843.9253 E_long = -19650.3814 Press = -187.7853 -Volume = 11014.5107 -SHAKE stats (type/ave/delta) on step 84000 - 2 1.08999 3.41691e-06 - 4 0.944988 0 - 5 0.999988 5.45616e-06 - 6 109.47 0.000673308 ----------------- Step 84000 ----- CPU = 230.8249 (sec) ---------------- -TotEng = -3333.7005 KinEng = 675.1701 Temp = 311.7049 -PotEng = -4008.8706 E_bond = 0.3270 E_angle = 5.7415 -E_dihed = 0.2927 E_impro = 0.0000 E_vdwl = 824.3487 -E_coul = 14810.7696 E_long = -19650.3501 Press = 1431.1758 -Volume = 10850.6458 -SHAKE stats (type/ave/delta) on step 85000 - 2 1.09007 2.08285e-06 - 4 0.945057 0 - 5 1.00006 7.79973e-06 - 6 109.47 0.000814066 ----------------- Step 85000 ----- CPU = 233.4651 (sec) ---------------- -TotEng = -3339.4384 KinEng = 637.0556 Temp = 294.1087 -PotEng = -3976.4941 E_bond = 0.2638 E_angle = 6.7693 -E_dihed = 1.8531 E_impro = 0.0000 E_vdwl = 737.7235 -E_coul = 14928.4301 E_long = -19651.5338 Press = -458.3754 -Volume = 10955.5653 -SHAKE stats (type/ave/delta) on step 86000 - 2 1.08989 2.25145e-06 - 4 0.944908 0 - 5 0.999903 8.92488e-06 - 6 109.47 0.000742735 ----------------- Step 86000 ----- CPU = 236.1279 (sec) ---------------- -TotEng = -3334.2700 KinEng = 676.7507 Temp = 312.4346 -PotEng = -4011.0207 E_bond = 0.1767 E_angle = 7.3768 -E_dihed = 0.3681 E_impro = 0.0000 E_vdwl = 769.9712 -E_coul = 14860.7620 E_long = -19649.6755 Press = 320.1893 -Volume = 10738.9411 -SHAKE stats (type/ave/delta) on step 87000 - 2 1.09009 7.97396e-07 - 4 0.945075 0 - 5 1.00008 4.45234e-06 - 6 109.47 0.000486962 ----------------- Step 87000 ----- CPU = 238.7525 (sec) ---------------- -TotEng = -3366.4988 KinEng = 657.8408 Temp = 303.7045 -PotEng = -4024.3396 E_bond = 0.2016 E_angle = 8.3934 -E_dihed = 0.5279 E_impro = 0.0000 E_vdwl = 795.6235 -E_coul = 14821.3625 E_long = -19650.4485 Press = 416.8731 -Volume = 10881.0791 -SHAKE stats (type/ave/delta) on step 88000 - 2 1.08994 2.87012e-07 - 4 0.94495 1.66533e-15 - 5 0.999948 4.52961e-06 - 6 109.47 0.000379924 ----------------- Step 88000 ----- CPU = 241.4091 (sec) ---------------- -TotEng = -3316.4283 KinEng = 658.6530 Temp = 304.0795 -PotEng = -3975.0813 E_bond = 1.0821 E_angle = 4.1528 -E_dihed = 1.3078 E_impro = 0.0000 E_vdwl = 796.2316 -E_coul = 14872.9922 E_long = -19650.8477 Press = 816.6010 -Volume = 10909.9825 -SHAKE stats (type/ave/delta) on step 89000 - 2 1.09 1.31621e-07 - 4 0.944998 0 - 5 0.999999 4.45821e-06 - 6 109.47 0.000369389 ----------------- Step 89000 ----- CPU = 244.2451 (sec) ---------------- -TotEng = -3362.4462 KinEng = 670.9896 Temp = 309.7749 -PotEng = -4033.4358 E_bond = 0.0998 E_angle = 5.1461 -E_dihed = 1.0669 E_impro = 0.0000 E_vdwl = 812.5294 -E_coul = 14800.3927 E_long = -19652.6706 Press = 588.5420 -Volume = 10922.7440 -SHAKE stats (type/ave/delta) on step 90000 - 2 1.09015 1.23839e-06 - 4 0.945141 0 - 5 1.00014 1.55069e-05 - 6 109.47 0.00125161 ----------------- Step 90000 ----- CPU = 247.0551 (sec) ---------------- -TotEng = -3289.4824 KinEng = 687.4961 Temp = 317.3955 -PotEng = -3976.9785 E_bond = 0.6402 E_angle = 4.2373 -E_dihed = 0.2454 E_impro = 0.0000 E_vdwl = 761.4551 -E_coul = 14904.3831 E_long = -19647.9396 Press = 439.9040 -Volume = 10702.9545 -SHAKE stats (type/ave/delta) on step 91000 - 2 1.08996 1.3343e-06 - 4 0.944965 0 - 5 0.999965 7.71497e-06 - 6 109.47 0.000729887 ----------------- Step 91000 ----- CPU = 249.7563 (sec) ---------------- -TotEng = -3292.3758 KinEng = 650.5939 Temp = 300.3589 -PotEng = -3942.9697 E_bond = 0.5233 E_angle = 3.1626 -E_dihed = 0.6410 E_impro = 0.0000 E_vdwl = 718.5632 -E_coul = 14984.2545 E_long = -19650.1144 Press = -797.2293 -Volume = 11139.1372 -SHAKE stats (type/ave/delta) on step 92000 - 2 1.09017 1.8182e-07 - 4 0.945147 0 - 5 1.00016 3.689e-06 - 6 109.47 0.000360009 ----------------- Step 92000 ----- CPU = 252.4948 (sec) ---------------- -TotEng = -3309.5845 KinEng = 654.1142 Temp = 301.9841 -PotEng = -3963.6987 E_bond = 2.6298 E_angle = 3.8662 -E_dihed = 1.3945 E_impro = 0.0000 E_vdwl = 728.0678 -E_coul = 14947.5399 E_long = -19647.1968 Press = -530.6426 -Volume = 11011.2537 -SHAKE stats (type/ave/delta) on step 93000 - 2 1.08996 2.07673e-06 - 4 0.94497 0 - 5 0.999967 8.42403e-06 - 6 109.47 0.000675949 ----------------- Step 93000 ----- CPU = 255.2491 (sec) ---------------- -TotEng = -3307.9933 KinEng = 666.4253 Temp = 307.6677 -PotEng = -3974.4187 E_bond = 2.8808 E_angle = 5.8976 -E_dihed = 0.3081 E_impro = 0.0000 E_vdwl = 773.0455 -E_coul = 14893.8828 E_long = -19650.4335 Press = 543.5310 -Volume = 10819.5070 -SHAKE stats (type/ave/delta) on step 94000 - 2 1.08993 2.81052e-08 - 4 0.944942 0 - 5 0.999939 3.58911e-06 - 6 109.47 0.000403773 ----------------- Step 94000 ----- CPU = 257.9866 (sec) ---------------- -TotEng = -3331.2867 KinEng = 666.2858 Temp = 307.6033 -PotEng = -3997.5726 E_bond = 1.3063 E_angle = 3.5352 -E_dihed = 0.5311 E_impro = 0.0000 E_vdwl = 780.0856 -E_coul = 14868.5061 E_long = -19651.5369 Press = 187.2597 -Volume = 10967.0267 -SHAKE stats (type/ave/delta) on step 95000 - 2 1.08995 2.33126e-06 - 4 0.944958 0 - 5 0.999956 5.38984e-06 - 6 109.47 0.000727539 ----------------- Step 95000 ----- CPU = 260.7930 (sec) ---------------- -TotEng = -3366.8314 KinEng = 619.6494 Temp = 286.0727 -PotEng = -3986.4808 E_bond = 0.1195 E_angle = 5.1707 -E_dihed = 0.3213 E_impro = 0.0000 E_vdwl = 777.8304 -E_coul = 14878.7924 E_long = -19648.7152 Press = 75.4756 -Volume = 11017.5955 -SHAKE stats (type/ave/delta) on step 96000 - 2 1.08995 1.59182e-06 - 4 0.944955 0 - 5 0.999953 7.74825e-06 - 6 109.47 0.000509144 ----------------- Step 96000 ----- CPU = 263.5767 (sec) ---------------- -TotEng = -3317.6784 KinEng = 655.7333 Temp = 302.7316 -PotEng = -3973.4117 E_bond = 0.3252 E_angle = 3.9222 -E_dihed = 0.4805 E_impro = 0.0000 E_vdwl = 753.3976 -E_coul = 14917.1777 E_long = -19648.7149 Press = 77.4415 -Volume = 10772.0672 -SHAKE stats (type/ave/delta) on step 97000 - 2 1.08996 1.7617e-06 - 4 0.944965 0 - 5 0.999964 6.20556e-06 - 6 109.47 0.000553485 ----------------- Step 97000 ----- CPU = 266.4116 (sec) ---------------- -TotEng = -3415.0372 KinEng = 612.6950 Temp = 282.8621 -PotEng = -4027.7322 E_bond = 0.1009 E_angle = 5.0481 -E_dihed = 0.3800 E_impro = 0.0000 E_vdwl = 756.8370 -E_coul = 14862.2928 E_long = -19652.3910 Press = -349.4189 -Volume = 10846.4670 -SHAKE stats (type/ave/delta) on step 98000 - 2 1.09004 1.84167e-06 - 4 0.945036 0 - 5 1.00004 1.00141e-05 - 6 109.47 0.000739308 ----------------- Step 98000 ----- CPU = 269.1871 (sec) ---------------- -TotEng = -3323.7702 KinEng = 672.8329 Temp = 310.6259 -PotEng = -3996.6031 E_bond = 0.0655 E_angle = 5.3906 -E_dihed = 0.4552 E_impro = 0.0000 E_vdwl = 809.5441 -E_coul = 14835.7894 E_long = -19647.8480 Press = 810.1216 -Volume = 10944.0980 -SHAKE stats (type/ave/delta) on step 99000 - 2 1.09009 7.99975e-06 - 4 0.945075 0 - 5 1.00008 9.28958e-06 - 6 109.47 0.000968628 ----------------- Step 99000 ----- CPU = 272.0649 (sec) ---------------- -TotEng = -3367.8679 KinEng = 642.1935 Temp = 296.4807 -PotEng = -4010.0614 E_bond = 0.0741 E_angle = 3.8724 -E_dihed = 0.8687 E_impro = 0.0000 E_vdwl = 830.1128 -E_coul = 14808.3920 E_long = -19653.3814 Press = 1691.8501 -Volume = 10695.4048 -SHAKE stats (type/ave/delta) on step 100000 - 2 1.09002 2.5552e-06 - 4 0.945017 0 - 5 1.00002 9.85104e-06 - 6 109.47 0.000677927 ----------------- Step 100000 ----- CPU = 275.1335 (sec) ---------------- -TotEng = -3347.2113 KinEng = 638.4597 Temp = 294.7569 -PotEng = -3985.6710 E_bond = 0.1907 E_angle = 3.8699 -E_dihed = 0.5415 E_impro = 0.0000 E_vdwl = 786.1456 -E_coul = 14873.1907 E_long = -19649.6095 Press = 542.5511 -Volume = 10891.0239 -Loop time of 275.134 on 8 procs for 100000 steps with 1090 atoms - -Pair time (%) = 133.072 (48.3664) -Bond time (%) = 0.376777 (0.136943) -Kspce time (%) = 51.7461 (18.8076) -Neigh time (%) = 19.3587 (7.03613) -Comm time (%) = 22.9204 (8.33065) -Outpt time (%) = 0.00563866 (0.00204943) -Other time (%) = 47.6536 (17.3202) - -FFT time (% of Kspce) = 11.4655 (22.1572) -FFT Gflps 3d (1d only) = 4.78288 35.047 - -Nlocal: 136.25 ave 144 max 127 min -Histogram: 1 1 1 0 0 1 0 1 1 2 -Nghost: 4191.38 ave 4250 max 4155 min -Histogram: 3 1 0 0 0 1 2 0 0 1 -Neighs: 49289.1 ave 56714 max 43866 min -Histogram: 3 0 0 1 1 0 1 0 1 1 - -Total # of neighbors = 394313 -Ave neighs/atom = 361.755 -Ave special neighs/atom = 2.05872 -Neighbor list builds = 8278 -Dangerous builds = 1394 -reset_timestep 0 - - -variable dlambda equal 1.0 -variable minusdl equal -1.0 -variable dq1 equal 0.145*v_dlambda+0.180*v_dlambda -variable dq2 equal 0.180*v_dlambda -variable dq3 equal -0.060*v_dlambda -variable dq4 equal 0.040*v_dlambda-0.060*v_dlambda -variable dq5 equal -0.683*v_dlambda -variable dq6 equal 0.418*v_dlambda - -compute cFEP all fep ${temp} pair lj/cut/coul/long/soft lambda 2*3 7*8 v_minusdl pair lj/cut/coul/long/soft lambda 3 4 v_minusdl pair lj/cut/coul/long/soft lambda 4 6 v_dlambda pair lj/cut/coul/long/soft lambda 5*6 7*8 v_dlambda atom charge 1 v_dq1 atom charge 2 v_dq2 atom charge 3 v_dq3 atom charge 4 v_dq4 atom charge 5 v_dq5 atom charge 6 v_dq6 -compute cFEP all fep 300 pair lj/cut/coul/long/soft lambda 2*3 7*8 v_minusdl pair lj/cut/coul/long/soft lambda 3 4 v_minusdl pair lj/cut/coul/long/soft lambda 4 6 v_dlambda pair lj/cut/coul/long/soft lambda 5*6 7*8 v_dlambda atom charge 1 v_dq1 atom charge 2 v_dq2 atom charge 3 v_dq3 atom charge 4 v_dq4 atom charge 5 v_dq5 atom charge 6 v_dq6 - -fix fFEP all ave/time 1 1 100 c_cFEP[1] c_cFEP[2] file bar01.lmp - -# compute cRDF all rdf 100 1 1 -# fix fRDF all ave/time 20 100 ${nsteps} c_cRDF file rdf.lammps mode vector - -# compute cMSD all msd -# fix fMSD all ave/time 1 1 ${ndump} c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps - -dump dCONF all custom ${ndump} dump.lammpstrj id mol type element x y z ix iy iz -dump dCONF all custom 5000 dump.lammpstrj id mol type element x y z ix iy iz -dump_modify dCONF element C C H H O H H O - -# restart ${nrestart} restart.*.lmp - -run ${nsteps} -run 500000 -PPPM initialization ... - G vector (1/distance) = 0.2677 - grid = 12 12 12 - stencil order = 5 - estimated absolute RMS force accuracy = 0.0258522 - estimated relative force accuracy = 7.78532e-05 - using double precision FFTs - 3d grid and FFT values/proc = 2197 288 -FEP settings ... - temperature = 300.000000 - tail no - lj/cut/coul/long/soft lambda 2-3 7-8 - lj/cut/coul/long/soft lambda 3-3 4-4 - lj/cut/coul/long/soft lambda 4-4 6-6 - lj/cut/coul/long/soft lambda 5-6 7-8 - 1-1 charge - 2-2 charge - 3-3 charge - 4-4 charge - 5-5 charge - 6-6 charge -SHAKE stats (type/ave/delta) on step 0 - 2 1.09002 2.5552e-06 - 4 0.945017 0 - 5 1.00002 9.85104e-06 - 6 109.47 0.000677927 -Memory usage per processor = 10.4655 Mbytes ----------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- -TotEng = -3347.1044 KinEng = 638.4597 Temp = 294.7569 -PotEng = -3985.5641 E_bond = 0.1907 E_angle = 3.8699 -E_dihed = 0.5415 E_impro = 0.0000 E_vdwl = 786.1456 -E_coul = 14690.7837 E_long = -19467.0955 Press = 540.1765 -Volume = 10891.0239 -SHAKE stats (type/ave/delta) on step 1000 - 2 1.08996 4.17833e-06 - 4 0.944968 0 - 5 0.999966 1.49347e-05 - 6 109.47 0.00108615 ----------------- Step 1000 ----- CPU = 2.6616 (sec) ---------------- -TotEng = -3333.3328 KinEng = 658.0990 Temp = 303.8237 -PotEng = -3991.4318 E_bond = 0.0586 E_angle = 4.0632 -E_dihed = 0.9054 E_impro = 0.0000 E_vdwl = 739.0662 -E_coul = 14731.6591 E_long = -19467.1844 Press = -491.0754 -Volume = 11053.6188 -SHAKE stats (type/ave/delta) on step 2000 - 2 1.08994 1.7168e-06 - 4 0.944944 0 - 5 0.99995 1.00847e-05 - 6 109.47 0.00132452 ----------------- Step 2000 ----- CPU = 5.3043 (sec) ---------------- -TotEng = -3408.6666 KinEng = 637.0695 Temp = 294.1150 -PotEng = -4045.7360 E_bond = 0.5079 E_angle = 2.1967 -E_dihed = 0.2680 E_impro = 0.0000 E_vdwl = 780.0197 -E_coul = 14639.6319 E_long = -19468.3603 Press = 59.9064 -Volume = 10931.2309 -SHAKE stats (type/ave/delta) on step 3000 - 2 1.08995 6.42201e-07 - 4 0.944953 0 - 5 0.999951 4.53807e-06 - 6 109.47 0.000428823 ----------------- Step 3000 ----- CPU = 7.9941 (sec) ---------------- -TotEng = -3339.8082 KinEng = 630.4185 Temp = 291.0445 -PotEng = -3970.2267 E_bond = 0.9415 E_angle = 7.0859 -E_dihed = 0.4424 E_impro = 0.0000 E_vdwl = 746.4116 -E_coul = 14742.7163 E_long = -19467.8244 Press = -522.7457 -Volume = 11203.1614 -SHAKE stats (type/ave/delta) on step 4000 - 2 1.09002 3.57073e-07 - 4 0.945015 3.33067e-16 - 5 1.00002 5.11725e-06 - 6 109.47 0.000387503 ----------------- Step 4000 ----- CPU = 10.6396 (sec) ---------------- -TotEng = -3344.6150 KinEng = 671.4723 Temp = 309.9978 -PotEng = -4016.0873 E_bond = 0.0330 E_angle = 4.4860 -E_dihed = 1.3391 E_impro = 0.0000 E_vdwl = 798.3579 -E_coul = 14647.4858 E_long = -19467.7891 Press = 539.9110 -Volume = 10936.2614 -SHAKE stats (type/ave/delta) on step 5000 - 2 1.09007 1.46788e-07 - 4 0.945058 0 - 5 1.00006 3.83097e-06 - 6 109.47 0.000381859 ----------------- Step 5000 ----- CPU = 13.3728 (sec) ---------------- -TotEng = -3318.8039 KinEng = 669.4403 Temp = 309.0597 -PotEng = -3988.2442 E_bond = 0.6967 E_angle = 4.2543 -E_dihed = 1.7272 E_impro = 0.0000 E_vdwl = 792.1349 -E_coul = 14678.4375 E_long = -19465.4948 Press = 492.5567 -Volume = 11149.7506 -SHAKE stats (type/ave/delta) on step 6000 - 2 1.09001 1.6642e-06 - 4 0.945009 0 - 5 1.00001 7.60085e-06 - 6 109.47 0.000613536 ----------------- Step 6000 ----- CPU = 16.1250 (sec) ---------------- -TotEng = -3334.6235 KinEng = 648.9107 Temp = 299.5818 -PotEng = -3983.5342 E_bond = 0.5719 E_angle = 2.9442 -E_dihed = 0.2222 E_impro = 0.0000 E_vdwl = 788.0379 -E_coul = 14693.0670 E_long = -19468.3775 Press = 334.7159 -Volume = 11121.9733 -SHAKE stats (type/ave/delta) on step 7000 - 2 1.08992 5.90452e-07 - 4 0.944931 0 - 5 0.999927 4.84936e-06 - 6 109.47 0.000515367 ----------------- Step 7000 ----- CPU = 18.7826 (sec) ---------------- -TotEng = -3416.4739 KinEng = 627.4760 Temp = 289.6860 -PotEng = -4043.9498 E_bond = 0.4944 E_angle = 3.5052 -E_dihed = 0.3046 E_impro = 0.0000 E_vdwl = 835.2107 -E_coul = 14586.3203 E_long = -19469.7849 Press = 997.5855 -Volume = 11011.6804 -SHAKE stats (type/ave/delta) on step 8000 - 2 1.08997 9.38795e-07 - 4 0.944976 0 - 5 0.999974 5.93401e-06 - 6 109.47 0.000509424 ----------------- Step 8000 ----- CPU = 21.4559 (sec) ---------------- -TotEng = -3257.3740 KinEng = 699.3154 Temp = 322.8521 -PotEng = -3956.6894 E_bond = 0.9604 E_angle = 2.5130 -E_dihed = 0.3877 E_impro = 0.0000 E_vdwl = 747.9582 -E_coul = 14757.1957 E_long = -19465.7044 Press = -163.5635 -Volume = 10959.3823 -SHAKE stats (type/ave/delta) on step 9000 - 2 1.0901 4.73148e-06 - 4 0.945085 0 - 5 1.00009 6.7244e-06 - 6 109.47 0.00076448 ----------------- Step 9000 ----- CPU = 24.1876 (sec) ---------------- -TotEng = -3418.4553 KinEng = 633.1322 Temp = 292.2974 -PotEng = -4051.5876 E_bond = 0.1606 E_angle = 3.1003 -E_dihed = 0.3689 E_impro = 0.0000 E_vdwl = 769.3989 -E_coul = 14642.4800 E_long = -19467.0962 Press = -233.9585 -Volume = 10834.9989 -SHAKE stats (type/ave/delta) on step 10000 - 2 1.08997 4.43772e-07 - 4 0.944971 0 - 5 0.99997 3.95396e-06 - 6 109.47 0.000426788 ----------------- Step 10000 ----- CPU = 26.8651 (sec) ---------------- -TotEng = -3337.3720 KinEng = 651.2491 Temp = 300.6613 -PotEng = -3988.6211 E_bond = 0.3819 E_angle = 5.6391 -E_dihed = 0.4007 E_impro = 0.0000 E_vdwl = 760.4030 -E_coul = 14714.3564 E_long = -19469.8023 Press = 253.7864 -Volume = 10859.4989 -SHAKE stats (type/ave/delta) on step 11000 - 2 1.08996 1.5143e-07 - 4 0.944965 0 - 5 0.999963 4.35425e-06 - 6 109.47 0.000487019 ----------------- Step 11000 ----- CPU = 29.5945 (sec) ---------------- -TotEng = -3319.6507 KinEng = 650.4522 Temp = 300.2934 -PotEng = -3970.1030 E_bond = 0.6229 E_angle = 3.5882 -E_dihed = 0.3410 E_impro = 0.0000 E_vdwl = 725.6599 -E_coul = 14766.3040 E_long = -19466.6189 Press = -117.8539 -Volume = 10745.0260 -SHAKE stats (type/ave/delta) on step 12000 - 2 1.08998 7.41303e-07 - 4 0.944985 0 - 5 0.999985 4.38141e-06 - 6 109.47 0.000400657 ----------------- Step 12000 ----- CPU = 32.3074 (sec) ---------------- -TotEng = -3360.6614 KinEng = 650.2117 Temp = 300.1824 -PotEng = -4010.8731 E_bond = 0.8591 E_angle = 3.7622 -E_dihed = 0.4334 E_impro = 0.0000 E_vdwl = 837.7098 -E_coul = 14615.1237 E_long = -19468.7613 Press = 1558.2345 -Volume = 10773.5486 -SHAKE stats (type/ave/delta) on step 13000 - 2 1.08989 1.15678e-06 - 4 0.944908 0 - 5 0.999904 5.56325e-06 - 6 109.47 0.000714433 ----------------- Step 13000 ----- CPU = 35.0199 (sec) ---------------- -TotEng = -3305.3199 KinEng = 660.6855 Temp = 305.0178 -PotEng = -3966.0054 E_bond = 0.3570 E_angle = 4.3822 -E_dihed = 0.6976 E_impro = 0.0000 E_vdwl = 814.8253 -E_coul = 14681.5942 E_long = -19467.8615 Press = 1479.1713 -Volume = 10829.6416 -SHAKE stats (type/ave/delta) on step 14000 - 2 1.08995 4.57514e-07 - 4 0.944956 0 - 5 0.999954 4.41603e-06 - 6 109.47 0.000402377 ----------------- Step 14000 ----- CPU = 37.6948 (sec) ---------------- -TotEng = -3397.3991 KinEng = 627.1184 Temp = 289.5210 -PotEng = -4024.5176 E_bond = 0.2043 E_angle = 3.6394 -E_dihed = 1.1479 E_impro = 0.0000 E_vdwl = 750.5943 -E_coul = 14690.1816 E_long = -19470.2851 Press = -248.3074 -Volume = 10849.2601 -SHAKE stats (type/ave/delta) on step 15000 - 2 1.08994 3.75738e-06 - 4 0.944952 0 - 5 0.999949 8.89803e-06 - 6 109.47 0.00110454 ----------------- Step 15000 ----- CPU = 40.3968 (sec) ---------------- -TotEng = -3371.5951 KinEng = 607.1921 Temp = 280.3216 -PotEng = -3978.7872 E_bond = 0.0184 E_angle = 2.5236 -E_dihed = 0.4471 E_impro = 0.0000 E_vdwl = 745.9602 -E_coul = 14739.2193 E_long = -19466.9558 Press = -547.3040 -Volume = 11059.5767 -SHAKE stats (type/ave/delta) on step 16000 - 2 1.08997 1.17381e-06 - 4 0.944972 0 - 5 0.99997 6.28347e-06 - 6 109.47 0.000641107 ----------------- Step 16000 ----- CPU = 43.0371 (sec) ---------------- -TotEng = -3328.6510 KinEng = 629.9130 Temp = 290.8111 -PotEng = -3958.5640 E_bond = 0.2301 E_angle = 2.3199 -E_dihed = 0.2523 E_impro = 0.0000 E_vdwl = 707.2252 -E_coul = 14797.5166 E_long = -19466.1081 Press = -1187.9463 -Volume = 11126.3926 -SHAKE stats (type/ave/delta) on step 17000 - 2 1.08989 3.97525e-06 - 4 0.944906 0 - 5 0.999901 1.25889e-05 - 6 109.47 0.000878991 ----------------- Step 17000 ----- CPU = 45.7408 (sec) ---------------- -TotEng = -3282.5126 KinEng = 683.0839 Temp = 315.3585 -PotEng = -3965.5965 E_bond = 0.0934 E_angle = 5.1201 -E_dihed = 0.2600 E_impro = 0.0000 E_vdwl = 759.2408 -E_coul = 14735.7690 E_long = -19466.0797 Press = -38.8633 -Volume = 11102.3458 -SHAKE stats (type/ave/delta) on step 18000 - 2 1.09011 7.33957e-07 - 4 0.945098 0 - 5 1.00011 5.05354e-06 - 6 109.47 0.000461917 ----------------- Step 18000 ----- CPU = 48.4103 (sec) ---------------- -TotEng = -3369.1481 KinEng = 651.2038 Temp = 300.6404 -PotEng = -4020.3520 E_bond = 0.2955 E_angle = 3.6930 -E_dihed = 2.5290 E_impro = 0.0000 E_vdwl = 751.4669 -E_coul = 14689.0667 E_long = -19467.4031 Press = -668.4977 -Volume = 10901.0378 -SHAKE stats (type/ave/delta) on step 19000 - 2 1.08997 1.10404e-06 - 4 0.944971 0 - 5 0.999971 6.31372e-06 - 6 109.47 0.000758817 ----------------- Step 19000 ----- CPU = 51.1368 (sec) ---------------- -TotEng = -3345.8332 KinEng = 671.2726 Temp = 309.9056 -PotEng = -4017.1058 E_bond = 0.3114 E_angle = 3.8965 -E_dihed = 1.1155 E_impro = 0.0000 E_vdwl = 838.9919 -E_coul = 14607.3903 E_long = -19468.8114 Press = 1286.5530 -Volume = 10976.7972 -SHAKE stats (type/ave/delta) on step 20000 - 2 1.08998 8.31555e-08 - 4 0.944984 0 - 5 0.999984 3.85456e-06 - 6 109.47 0.000359958 ----------------- Step 20000 ----- CPU = 53.8231 (sec) ---------------- -TotEng = -3278.4897 KinEng = 653.7613 Temp = 301.8211 -PotEng = -3932.2510 E_bond = 0.1302 E_angle = 4.0546 -E_dihed = 1.0817 E_impro = 0.0000 E_vdwl = 729.0384 -E_coul = 14802.6324 E_long = -19469.1883 Press = -181.2854 -Volume = 10846.4462 -SHAKE stats (type/ave/delta) on step 21000 - 2 1.09007 1.54561e-06 - 4 0.945062 0 - 5 1.00007 9.72835e-06 - 6 109.47 0.000812954 ----------------- Step 21000 ----- CPU = 56.4920 (sec) ---------------- -TotEng = -3319.2352 KinEng = 639.9744 Temp = 295.4562 -PotEng = -3959.2096 E_bond = 0.3592 E_angle = 3.9243 -E_dihed = 0.1287 E_impro = 0.0000 E_vdwl = 798.5519 -E_coul = 14707.9942 E_long = -19470.1679 Press = 799.2692 -Volume = 11022.3235 -SHAKE stats (type/ave/delta) on step 22000 - 2 1.09007 1.35333e-06 - 4 0.94506 0 - 5 1.00006 7.73188e-06 - 6 109.47 0.000629508 ----------------- Step 22000 ----- CPU = 59.3793 (sec) ---------------- -TotEng = -3385.3871 KinEng = 635.3718 Temp = 293.3313 -PotEng = -4020.7590 E_bond = 0.4780 E_angle = 4.6058 -E_dihed = 1.0912 E_impro = 0.0000 E_vdwl = 767.3914 -E_coul = 14672.9656 E_long = -19467.2910 Press = -245.2907 -Volume = 11051.0998 -SHAKE stats (type/ave/delta) on step 23000 - 2 1.09 7.39074e-07 - 4 0.944996 0 - 5 0.999997 7.59339e-06 - 6 109.47 0.000604577 ----------------- Step 23000 ----- CPU = 62.0648 (sec) ---------------- -TotEng = -3417.5297 KinEng = 653.5984 Temp = 301.7459 -PotEng = -4071.1281 E_bond = 0.5626 E_angle = 4.0055 -E_dihed = 0.4118 E_impro = 0.0000 E_vdwl = 766.5426 -E_coul = 14624.7038 E_long = -19467.3545 Press = -477.8638 -Volume = 10851.8841 -SHAKE stats (type/ave/delta) on step 24000 - 2 1.08999 1.71103e-06 - 4 0.944991 0 - 5 0.999991 6.13128e-06 - 6 109.47 0.000512132 ----------------- Step 24000 ----- CPU = 64.7279 (sec) ---------------- -TotEng = -3388.8943 KinEng = 619.3425 Temp = 285.9311 -PotEng = -4008.2368 E_bond = 0.0520 E_angle = 3.3100 -E_dihed = 0.6593 E_impro = 0.0000 E_vdwl = 798.9989 -E_coul = 14655.3759 E_long = -19466.6330 Press = 351.0888 -Volume = 11130.5141 -SHAKE stats (type/ave/delta) on step 25000 - 2 1.08986 6.80742e-07 - 4 0.944877 0 - 5 0.99987 3.98089e-06 - 6 109.47 0.000406274 ----------------- Step 25000 ----- CPU = 67.3356 (sec) ---------------- -TotEng = -3311.8925 KinEng = 636.1078 Temp = 293.6711 -PotEng = -3948.0002 E_bond = 0.2287 E_angle = 4.9885 -E_dihed = 0.2487 E_impro = 0.0000 E_vdwl = 834.2968 -E_coul = 14680.0046 E_long = -19467.7675 Press = 1600.8754 -Volume = 11032.6204 -SHAKE stats (type/ave/delta) on step 26000 - 2 1.08987 5.49331e-06 - 4 0.944883 0 - 5 0.999876 1.28406e-05 - 6 109.47 0.00129301 ----------------- Step 26000 ----- CPU = 69.9335 (sec) ---------------- -TotEng = -3313.0617 KinEng = 649.7700 Temp = 299.9785 -PotEng = -3962.8317 E_bond = 1.9325 E_angle = 3.0340 -E_dihed = 1.1129 E_impro = 0.0000 E_vdwl = 735.4267 -E_coul = 14763.2097 E_long = -19467.5475 Press = -833.3538 -Volume = 11219.8522 -SHAKE stats (type/ave/delta) on step 27000 - 2 1.09013 2.03223e-06 - 4 0.945109 0 - 5 1.00012 7.76613e-06 - 6 109.47 0.000535541 ----------------- Step 27000 ----- CPU = 72.5549 (sec) ---------------- -TotEng = -3346.3030 KinEng = 658.9048 Temp = 304.1957 -PotEng = -4005.2078 E_bond = 0.4883 E_angle = 3.6912 -E_dihed = 0.4943 E_impro = 0.0000 E_vdwl = 713.6484 -E_coul = 14746.2166 E_long = -19469.7466 Press = -650.6406 -Volume = 10822.9401 -SHAKE stats (type/ave/delta) on step 28000 - 2 1.09006 2.77846e-07 - 4 0.945053 0 - 5 1.00006 3.57973e-06 - 6 109.47 0.000394731 ----------------- Step 28000 ----- CPU = 75.1967 (sec) ---------------- -TotEng = -3305.6619 KinEng = 652.5671 Temp = 301.2698 -PotEng = -3958.2290 E_bond = 0.2264 E_angle = 4.2285 -E_dihed = 0.2886 E_impro = 0.0000 E_vdwl = 760.9543 -E_coul = 14742.4069 E_long = -19466.3338 Press = 504.2935 -Volume = 10973.5995 -SHAKE stats (type/ave/delta) on step 29000 - 2 1.08999 6.48076e-08 - 4 0.944993 0 - 5 0.999994 3.99532e-06 - 6 109.47 0.000371042 ----------------- Step 29000 ----- CPU = 77.8295 (sec) ---------------- -TotEng = -3383.3987 KinEng = 639.0423 Temp = 295.0258 -PotEng = -4022.4409 E_bond = 0.5957 E_angle = 5.4298 -E_dihed = 1.2138 E_impro = 0.0000 E_vdwl = 843.8100 -E_coul = 14595.9603 E_long = -19469.4506 Press = 890.9319 -Volume = 11064.7409 -SHAKE stats (type/ave/delta) on step 30000 - 2 1.08996 2.84532e-06 - 4 0.94497 0 - 5 0.999968 1.16175e-05 - 6 109.47 0.00112954 ----------------- Step 30000 ----- CPU = 80.5076 (sec) ---------------- -TotEng = -3322.9077 KinEng = 650.7714 Temp = 300.4408 -PotEng = -3973.6791 E_bond = 0.7597 E_angle = 3.4202 -E_dihed = 0.5600 E_impro = 0.0000 E_vdwl = 769.7582 -E_coul = 14718.7971 E_long = -19466.9744 Press = 501.3334 -Volume = 10934.4778 -SHAKE stats (type/ave/delta) on step 31000 - 2 1.09001 2.29871e-07 - 4 0.945007 0 - 5 1.00001 3.48561e-06 - 6 109.47 0.000401062 ----------------- Step 31000 ----- CPU = 83.1628 (sec) ---------------- -TotEng = -3356.8302 KinEng = 649.0243 Temp = 299.6342 -PotEng = -4005.8545 E_bond = 1.0410 E_angle = 2.3641 -E_dihed = 0.5190 E_impro = 0.0000 E_vdwl = 771.9340 -E_coul = 14685.3129 E_long = -19467.0254 Press = 163.5447 -Volume = 10960.4253 -SHAKE stats (type/ave/delta) on step 32000 - 2 1.08986 4.18682e-06 - 4 0.944878 0 - 5 0.999871 8.46552e-06 - 6 109.47 0.000754642 ----------------- Step 32000 ----- CPU = 85.7801 (sec) ---------------- -TotEng = -3309.2959 KinEng = 683.7976 Temp = 315.6880 -PotEng = -3993.0936 E_bond = 0.9329 E_angle = 5.1083 -E_dihed = 0.1224 E_impro = 0.0000 E_vdwl = 740.0170 -E_coul = 14727.4314 E_long = -19466.7055 Press = -704.3878 -Volume = 11061.3822 -SHAKE stats (type/ave/delta) on step 33000 - 2 1.09004 1.45051e-06 - 4 0.945033 0 - 5 1.00004 5.55881e-06 - 6 109.47 0.000734917 ----------------- Step 33000 ----- CPU = 88.6687 (sec) ---------------- -TotEng = -3347.1779 KinEng = 668.8967 Temp = 308.8087 -PotEng = -4016.0746 E_bond = 0.7400 E_angle = 4.5515 -E_dihed = 1.0725 E_impro = 0.0000 E_vdwl = 785.4177 -E_coul = 14656.1675 E_long = -19464.0238 Press = 121.8015 -Volume = 11154.6745 -SHAKE stats (type/ave/delta) on step 34000 - 2 1.08991 2.04008e-06 - 4 0.944927 0 - 5 0.999923 7.63907e-06 - 6 109.47 0.000477405 ----------------- Step 34000 ----- CPU = 91.3314 (sec) ---------------- -TotEng = -3335.2971 KinEng = 655.5210 Temp = 302.6335 -PotEng = -3990.8181 E_bond = 0.1148 E_angle = 6.7155 -E_dihed = 0.5498 E_impro = 0.0000 E_vdwl = 783.3992 -E_coul = 14684.3846 E_long = -19465.9820 Press = 444.2484 -Volume = 10919.5716 -SHAKE stats (type/ave/delta) on step 35000 - 2 1.09001 2.97061e-06 - 4 0.94501 0 - 5 1.00001 8.93062e-06 - 6 109.47 0.000803981 ----------------- Step 35000 ----- CPU = 93.9693 (sec) ---------------- -TotEng = -3385.5134 KinEng = 648.3792 Temp = 299.3364 -PotEng = -4033.8925 E_bond = 0.3343 E_angle = 3.6902 -E_dihed = 0.5324 E_impro = 0.0000 E_vdwl = 787.3261 -E_coul = 14642.8450 E_long = -19468.6205 Press = -131.7784 -Volume = 11122.8934 -SHAKE stats (type/ave/delta) on step 36000 - 2 1.09005 1.68659e-06 - 4 0.94504 0 - 5 1.00004 5.07966e-06 - 6 109.47 0.000543082 ----------------- Step 36000 ----- CPU = 96.6587 (sec) ---------------- -TotEng = -3278.6039 KinEng = 679.6563 Temp = 313.7761 -PotEng = -3958.2602 E_bond = 0.3696 E_angle = 4.5928 -E_dihed = 1.3865 E_impro = 0.0000 E_vdwl = 704.3725 -E_coul = 14798.2499 E_long = -19467.2315 Press = -973.0577 -Volume = 11214.6214 -SHAKE stats (type/ave/delta) on step 37000 - 2 1.09009 2.27926e-07 - 4 0.94508 0 - 5 1.00009 4.18232e-06 - 6 109.47 0.000383006 ----------------- Step 37000 ----- CPU = 99.3557 (sec) ---------------- -TotEng = -3313.7086 KinEng = 650.1550 Temp = 300.1562 -PotEng = -3963.8636 E_bond = 0.0714 E_angle = 5.1025 -E_dihed = 0.2518 E_impro = 0.0000 E_vdwl = 717.0201 -E_coul = 14781.6003 E_long = -19467.9096 Press = -839.1949 -Volume = 11201.3523 -SHAKE stats (type/ave/delta) on step 38000 - 2 1.09001 2.53528e-06 - 4 0.945001 0 - 5 1.00001 1.07234e-05 - 6 109.47 0.000879577 ----------------- Step 38000 ----- CPU = 101.9632 (sec) ---------------- -TotEng = -3291.9565 KinEng = 649.0797 Temp = 299.6598 -PotEng = -3941.0362 E_bond = 0.3513 E_angle = 3.8138 -E_dihed = 0.0468 E_impro = 0.0000 E_vdwl = 712.5884 -E_coul = 14810.2548 E_long = -19468.0914 Press = -1075.7184 -Volume = 11310.5151 -SHAKE stats (type/ave/delta) on step 39000 - 2 1.08992 2.67794e-07 - 4 0.944927 0 - 5 0.999924 4.40324e-06 - 6 109.47 0.000396182 ----------------- Step 39000 ----- CPU = 104.6194 (sec) ---------------- -TotEng = -3366.7565 KinEng = 656.2199 Temp = 302.9562 -PotEng = -4022.9764 E_bond = 1.6141 E_angle = 4.6056 -E_dihed = 1.3537 E_impro = 0.0000 E_vdwl = 758.4372 -E_coul = 14681.4173 E_long = -19470.4043 Press = -817.0517 -Volume = 11097.2739 -SHAKE stats (type/ave/delta) on step 40000 - 2 1.08994 1.04565e-06 - 4 0.944952 0 - 5 0.99995 6.72495e-06 - 6 109.47 0.000484263 ----------------- Step 40000 ----- CPU = 107.2979 (sec) ---------------- -TotEng = -3299.1286 KinEng = 654.7312 Temp = 302.2689 -PotEng = -3953.8598 E_bond = 1.3723 E_angle = 3.4525 -E_dihed = 0.9567 E_impro = 0.0000 E_vdwl = 774.8534 -E_coul = 14729.4297 E_long = -19463.9243 Press = 476.4376 -Volume = 11066.5125 -SHAKE stats (type/ave/delta) on step 41000 - 2 1.08979 1.34534e-06 - 4 0.944821 0 - 5 0.99981 5.66899e-06 - 6 109.47 0.000598412 ----------------- Step 41000 ----- CPU = 109.9133 (sec) ---------------- -TotEng = -3353.3099 KinEng = 671.4143 Temp = 309.9710 -PotEng = -4024.7242 E_bond = 0.3415 E_angle = 4.6260 -E_dihed = 0.5313 E_impro = 0.0000 E_vdwl = 741.6890 -E_coul = 14694.6382 E_long = -19466.5501 Press = -909.0749 -Volume = 10942.5344 -SHAKE stats (type/ave/delta) on step 42000 - 2 1.09007 5.21328e-06 - 4 0.945058 0 - 5 1.00006 8.81396e-06 - 6 109.47 0.000775244 ----------------- Step 42000 ----- CPU = 112.5579 (sec) ---------------- -TotEng = -3341.7714 KinEng = 646.3949 Temp = 298.4203 -PotEng = -3988.1664 E_bond = 0.3852 E_angle = 4.6978 -E_dihed = 0.5456 E_impro = 0.0000 E_vdwl = 717.8134 -E_coul = 14753.9987 E_long = -19465.6072 Press = -819.8245 -Volume = 10921.0501 -SHAKE stats (type/ave/delta) on step 43000 - 2 1.08997 8.21462e-07 - 4 0.944974 0 - 5 0.999974 8.57021e-06 - 6 109.47 0.000484412 ----------------- Step 43000 ----- CPU = 115.2032 (sec) ---------------- -TotEng = -3371.4040 KinEng = 629.2382 Temp = 290.4996 -PotEng = -4000.6421 E_bond = 0.2599 E_angle = 2.6505 -E_dihed = 0.0878 E_impro = 0.0000 E_vdwl = 702.3098 -E_coul = 14763.1899 E_long = -19469.1399 Press = -1602.5263 -Volume = 11252.5548 -SHAKE stats (type/ave/delta) on step 44000 - 2 1.08987 4.94068e-07 - 4 0.944884 0 - 5 0.999878 3.57259e-06 - 6 109.47 0.000364453 ----------------- Step 44000 ----- CPU = 117.8393 (sec) ---------------- -TotEng = -3342.8710 KinEng = 671.9294 Temp = 310.2088 -PotEng = -4014.8004 E_bond = 0.2678 E_angle = 4.8476 -E_dihed = 0.8516 E_impro = 0.0000 E_vdwl = 807.2595 -E_coul = 14640.4241 E_long = -19468.4509 Press = 601.8665 -Volume = 10988.3999 -SHAKE stats (type/ave/delta) on step 45000 - 2 1.08997 1.41104e-06 - 4 0.944977 0 - 5 0.999975 5.62313e-06 - 6 109.47 0.000540471 ----------------- Step 45000 ----- CPU = 120.4485 (sec) ---------------- -TotEng = -3311.9833 KinEng = 637.7697 Temp = 294.4383 -PotEng = -3949.7530 E_bond = 0.2961 E_angle = 5.3537 -E_dihed = 0.0861 E_impro = 0.0000 E_vdwl = 738.1642 -E_coul = 14774.6555 E_long = -19468.3087 Press = -560.2776 -Volume = 11204.4246 -SHAKE stats (type/ave/delta) on step 46000 - 2 1.09014 1.22154e-06 - 4 0.945123 0 - 5 1.00013 1.10912e-05 - 6 109.47 0.000811679 ----------------- Step 46000 ----- CPU = 123.4125 (sec) ---------------- -TotEng = -3293.3596 KinEng = 669.5434 Temp = 309.1073 -PotEng = -3962.9031 E_bond = 0.0608 E_angle = 4.9054 -E_dihed = 0.3131 E_impro = 0.0000 E_vdwl = 729.4096 -E_coul = 14772.2121 E_long = -19469.8040 Press = -598.2187 -Volume = 11161.0138 -SHAKE stats (type/ave/delta) on step 47000 - 2 1.09002 1.15774e-06 - 4 0.945014 0 - 5 1.00002 6.1212e-06 - 6 109.47 0.000475479 ----------------- Step 47000 ----- CPU = 126.0488 (sec) ---------------- -TotEng = -3365.0771 KinEng = 651.5773 Temp = 300.8129 -PotEng = -4016.6545 E_bond = 0.0233 E_angle = 2.9878 -E_dihed = 0.7003 E_impro = 0.0000 E_vdwl = 777.3780 -E_coul = 14671.6825 E_long = -19469.4262 Press = 52.1320 -Volume = 10969.7986 -SHAKE stats (type/ave/delta) on step 48000 - 2 1.09008 7.48787e-07 - 4 0.945068 0 - 5 1.00007 5.47373e-06 - 6 109.47 0.000466227 ----------------- Step 48000 ----- CPU = 128.6932 (sec) ---------------- -TotEng = -3290.0474 KinEng = 653.1737 Temp = 301.5499 -PotEng = -3943.2211 E_bond = 2.3377 E_angle = 4.4434 -E_dihed = 0.1361 E_impro = 0.0000 E_vdwl = 771.2562 -E_coul = 14746.6133 E_long = -19468.0078 Press = -106.4709 -Volume = 11204.8677 -SHAKE stats (type/ave/delta) on step 49000 - 2 1.09002 4.24004e-07 - 4 0.945016 0 - 5 1.00002 4.38892e-06 - 6 109.47 0.000410014 ----------------- Step 49000 ----- CPU = 131.3889 (sec) ---------------- -TotEng = -3283.1335 KinEng = 692.1792 Temp = 319.5575 -PotEng = -3975.3127 E_bond = 1.6687 E_angle = 6.6556 -E_dihed = 0.7038 E_impro = 0.0000 E_vdwl = 791.8139 -E_coul = 14690.1876 E_long = -19466.3423 Press = 894.7987 -Volume = 10978.5237 -SHAKE stats (type/ave/delta) on step 50000 - 2 1.08998 2.28074e-06 - 4 0.944985 0 - 5 0.999985 7.14085e-06 - 6 109.47 0.000636262 ----------------- Step 50000 ----- CPU = 134.0693 (sec) ---------------- -TotEng = -3349.1129 KinEng = 655.7099 Temp = 302.7207 -PotEng = -4004.8227 E_bond = 0.0309 E_angle = 4.4655 -E_dihed = 0.3300 E_impro = 0.0000 E_vdwl = 788.6132 -E_coul = 14668.9707 E_long = -19467.2331 Press = 438.7813 -Volume = 10940.9165 -SHAKE stats (type/ave/delta) on step 51000 - 2 1.09 4.05223e-06 - 4 0.944998 0 - 5 0.999999 6.60578e-06 - 6 109.47 0.000852112 ----------------- Step 51000 ----- CPU = 136.6955 (sec) ---------------- -TotEng = -3353.8645 KinEng = 647.4491 Temp = 298.9070 -PotEng = -4001.3136 E_bond = 0.5081 E_angle = 3.4773 -E_dihed = 0.3670 E_impro = 0.0000 E_vdwl = 776.3064 -E_coul = 14683.4044 E_long = -19465.3767 Press = 61.0101 -Volume = 11102.4964 -SHAKE stats (type/ave/delta) on step 52000 - 2 1.08999 1.95634e-07 - 4 0.944989 0 - 5 0.999989 3.9019e-06 - 6 109.47 0.000379043 ----------------- Step 52000 ----- CPU = 139.3043 (sec) ---------------- -TotEng = -3323.1723 KinEng = 672.6263 Temp = 310.5305 -PotEng = -3995.7986 E_bond = 0.6066 E_angle = 2.3546 -E_dihed = 0.1840 E_impro = 0.0000 E_vdwl = 741.5191 -E_coul = 14727.5800 E_long = -19468.0429 Press = 177.6584 -Volume = 10785.5946 -SHAKE stats (type/ave/delta) on step 53000 - 2 1.09002 9.98439e-07 - 4 0.94502 0 - 5 1.00002 8.49473e-06 - 6 109.47 0.000749746 ----------------- Step 53000 ----- CPU = 142.0414 (sec) ---------------- -TotEng = -3326.7256 KinEng = 647.0999 Temp = 298.7458 -PotEng = -3973.8255 E_bond = 0.9329 E_angle = 2.9252 -E_dihed = 1.0488 E_impro = 0.0000 E_vdwl = 749.6935 -E_coul = 14738.0014 E_long = -19466.4274 Press = -108.4978 -Volume = 10927.7005 -SHAKE stats (type/ave/delta) on step 54000 - 2 1.08998 1.13196e-06 - 4 0.944986 0 - 5 0.999985 7.77528e-06 - 6 109.47 0.000679968 ----------------- Step 54000 ----- CPU = 144.7309 (sec) ---------------- -TotEng = -3269.7525 KinEng = 680.3422 Temp = 314.0927 -PotEng = -3950.0947 E_bond = 0.5646 E_angle = 3.5165 -E_dihed = 1.3577 E_impro = 0.0000 E_vdwl = 760.1519 -E_coul = 14750.3171 E_long = -19466.0025 Press = -265.0612 -Volume = 11127.3254 -SHAKE stats (type/ave/delta) on step 55000 - 2 1.08993 4.18923e-06 - 4 0.944936 0 - 5 0.999934 1.13797e-05 - 6 109.47 0.000996254 ----------------- Step 55000 ----- CPU = 147.4423 (sec) ---------------- -TotEng = -3348.8505 KinEng = 656.9435 Temp = 303.2903 -PotEng = -4005.7940 E_bond = 0.7064 E_angle = 3.6059 -E_dihed = 0.1141 E_impro = 0.0000 E_vdwl = 717.1446 -E_coul = 14739.9907 E_long = -19467.3556 Press = -1331.8610 -Volume = 11181.7783 -SHAKE stats (type/ave/delta) on step 56000 - 2 1.09004 6.22585e-08 - 4 0.945039 0 - 5 1.00004 4.00729e-06 - 6 109.47 0.000366303 ----------------- Step 56000 ----- CPU = 150.1181 (sec) ---------------- -TotEng = -3376.8487 KinEng = 654.5098 Temp = 302.1667 -PotEng = -4031.3584 E_bond = 0.0960 E_angle = 4.9161 -E_dihed = 0.3173 E_impro = 0.0000 E_vdwl = 770.0157 -E_coul = 14658.8350 E_long = -19465.5386 Press = -288.4518 -Volume = 11125.4193 -SHAKE stats (type/ave/delta) on step 57000 - 2 1.08987 2.96453e-07 - 4 0.944884 0 - 5 0.999879 5.41551e-06 - 6 109.47 0.000450271 ----------------- Step 57000 ----- CPU = 152.9262 (sec) ---------------- -TotEng = -3355.9728 KinEng = 626.0908 Temp = 289.0465 -PotEng = -3982.0636 E_bond = 0.2984 E_angle = 3.3779 -E_dihed = 0.3360 E_impro = 0.0000 E_vdwl = 761.8526 -E_coul = 14719.0721 E_long = -19467.0005 Press = -224.4578 -Volume = 11108.2363 -SHAKE stats (type/ave/delta) on step 58000 - 2 1.08995 5.34256e-06 - 4 0.944953 0 - 5 0.999952 1.00112e-05 - 6 109.47 0.00108844 ----------------- Step 58000 ----- CPU = 155.7317 (sec) ---------------- -TotEng = -3338.7296 KinEng = 629.0859 Temp = 290.4293 -PotEng = -3967.8155 E_bond = 0.3105 E_angle = 4.9102 -E_dihed = 0.9012 E_impro = 0.0000 E_vdwl = 723.2533 -E_coul = 14766.9161 E_long = -19464.1069 Press = -538.5280 -Volume = 10993.3778 -SHAKE stats (type/ave/delta) on step 59000 - 2 1.08988 1.71309e-06 - 4 0.9449 0 - 5 0.999895 8.74885e-06 - 6 109.47 0.000775251 ----------------- Step 59000 ----- CPU = 158.5555 (sec) ---------------- -TotEng = -3360.5629 KinEng = 658.7175 Temp = 304.1093 -PotEng = -4019.2804 E_bond = 0.6519 E_angle = 4.7859 -E_dihed = 0.1653 E_impro = 0.0000 E_vdwl = 826.5240 -E_coul = 14612.2921 E_long = -19463.6996 Press = 1286.8181 -Volume = 10725.0209 -SHAKE stats (type/ave/delta) on step 60000 - 2 1.09008 2.35796e-06 - 4 0.945072 0 - 5 1.00008 8.99204e-06 - 6 109.47 0.000902702 ----------------- Step 60000 ----- CPU = 161.3793 (sec) ---------------- -TotEng = -3371.9654 KinEng = 627.7034 Temp = 289.7910 -PotEng = -3999.6688 E_bond = 0.3671 E_angle = 9.7901 -E_dihed = 0.4176 E_impro = 0.0000 E_vdwl = 713.3835 -E_coul = 14744.9557 E_long = -19468.5828 Press = -1194.5364 -Volume = 10990.0534 -SHAKE stats (type/ave/delta) on step 61000 - 2 1.09007 3.19658e-06 - 4 0.945064 0 - 5 1.00007 8.00619e-06 - 6 109.47 0.000901153 ----------------- Step 61000 ----- CPU = 164.2106 (sec) ---------------- -TotEng = -3385.9921 KinEng = 661.9379 Temp = 305.5960 -PotEng = -4047.9300 E_bond = 0.2411 E_angle = 4.7542 -E_dihed = 0.3741 E_impro = 0.0000 E_vdwl = 760.4726 -E_coul = 14654.2759 E_long = -19468.0479 Press = -188.6126 -Volume = 10773.0180 -SHAKE stats (type/ave/delta) on step 62000 - 2 1.09005 2.79068e-06 - 4 0.945042 0 - 5 1.00005 5.53583e-06 - 6 109.47 0.000503567 ----------------- Step 62000 ----- CPU = 167.0180 (sec) ---------------- -TotEng = -3289.9208 KinEng = 658.5029 Temp = 304.0102 -PotEng = -3948.4237 E_bond = 0.0741 E_angle = 6.4867 -E_dihed = 0.1733 E_impro = 0.0000 E_vdwl = 770.3305 -E_coul = 14743.3121 E_long = -19468.8003 Press = 204.0757 -Volume = 11048.9043 -SHAKE stats (type/ave/delta) on step 63000 - 2 1.09001 3.84331e-06 - 4 0.945008 0 - 5 1.00001 5.17813e-06 - 6 109.47 0.000715232 ----------------- Step 63000 ----- CPU = 169.7440 (sec) ---------------- -TotEng = -3311.1560 KinEng = 665.0711 Temp = 307.0425 -PotEng = -3976.2271 E_bond = 0.6976 E_angle = 1.8389 -E_dihed = 0.5806 E_impro = 0.0000 E_vdwl = 717.2266 -E_coul = 14770.2510 E_long = -19466.8217 Press = -734.4883 -Volume = 11014.9412 -SHAKE stats (type/ave/delta) on step 64000 - 2 1.09008 1.04898e-06 - 4 0.945066 0 - 5 1.00007 3.837e-06 - 6 109.47 0.00046659 ----------------- Step 64000 ----- CPU = 172.5497 (sec) ---------------- -TotEng = -3364.2986 KinEng = 658.1719 Temp = 303.8574 -PotEng = -4022.4706 E_bond = 0.0900 E_angle = 2.5869 -E_dihed = 0.2379 E_impro = 0.0000 E_vdwl = 779.2329 -E_coul = 14663.1117 E_long = -19467.7300 Press = 694.5515 -Volume = 10615.3380 -SHAKE stats (type/ave/delta) on step 65000 - 2 1.08995 1.83542e-06 - 4 0.944955 0 - 5 0.999953 7.54875e-06 - 6 109.47 0.000599801 ----------------- Step 65000 ----- CPU = 175.3155 (sec) ---------------- -TotEng = -3349.3635 KinEng = 672.7219 Temp = 310.5747 -PotEng = -4022.0855 E_bond = 1.7203 E_angle = 5.1260 -E_dihed = 0.3093 E_impro = 0.0000 E_vdwl = 828.0330 -E_coul = 14610.9018 E_long = -19468.1759 Press = 1583.8139 -Volume = 10684.3932 -SHAKE stats (type/ave/delta) on step 66000 - 2 1.09001 1.7089e-06 - 4 0.945004 1.55431e-15 - 5 1.00001 9.68645e-06 - 6 109.47 0.000871488 ----------------- Step 66000 ----- CPU = 178.0226 (sec) ---------------- -TotEng = -3437.1045 KinEng = 622.3474 Temp = 287.3183 -PotEng = -4059.4519 E_bond = 0.4805 E_angle = 2.8485 -E_dihed = 0.6551 E_impro = 0.0000 E_vdwl = 763.1839 -E_coul = 14642.3282 E_long = -19468.9482 Press = -411.0867 -Volume = 10820.3556 -SHAKE stats (type/ave/delta) on step 67000 - 2 1.09012 4.32687e-06 - 4 0.945102 0 - 5 1.00011 1.51377e-05 - 6 109.47 0.0012455 ----------------- Step 67000 ----- CPU = 180.7051 (sec) ---------------- -TotEng = -3376.0893 KinEng = 670.2240 Temp = 309.4215 -PotEng = -4046.3133 E_bond = 0.9710 E_angle = 5.5850 -E_dihed = 0.6008 E_impro = 0.0000 E_vdwl = 813.9156 -E_coul = 14601.9869 E_long = -19469.3725 Press = 813.7442 -Volume = 10889.5676 -SHAKE stats (type/ave/delta) on step 68000 - 2 1.08999 3.48695e-07 - 4 0.944992 0 - 5 0.999993 4.20105e-06 - 6 109.47 0.000385452 ----------------- Step 68000 ----- CPU = 183.6146 (sec) ---------------- -TotEng = -3324.9064 KinEng = 666.0791 Temp = 307.5079 -PotEng = -3990.9855 E_bond = 2.1499 E_angle = 2.0999 -E_dihed = 1.1361 E_impro = 0.0000 E_vdwl = 777.6078 -E_coul = 14692.6421 E_long = -19466.6213 Press = 788.4761 -Volume = 10598.6464 -SHAKE stats (type/ave/delta) on step 69000 - 2 1.08985 2.12902e-06 - 4 0.94487 0 - 5 0.999863 5.20238e-06 - 6 109.47 0.000481835 ----------------- Step 69000 ----- CPU = 186.2669 (sec) ---------------- -TotEng = -3388.1690 KinEng = 625.6902 Temp = 288.8616 -PotEng = -4013.8592 E_bond = 0.3702 E_angle = 3.6957 -E_dihed = 0.3013 E_impro = 0.0000 E_vdwl = 779.6749 -E_coul = 14671.1009 E_long = -19469.0021 Press = 160.6687 -Volume = 10873.4131 -SHAKE stats (type/ave/delta) on step 70000 - 2 1.09 5.02998e-06 - 4 0.945003 0 - 5 1.00001 1.37432e-05 - 6 109.47 0.00147968 ----------------- Step 70000 ----- CPU = 188.9318 (sec) ---------------- -TotEng = -3342.7636 KinEng = 670.9452 Temp = 309.7544 -PotEng = -4013.7088 E_bond = 2.6721 E_angle = 4.3672 -E_dihed = 0.3530 E_impro = 0.0000 E_vdwl = 768.4613 -E_coul = 14679.7710 E_long = -19469.3335 Press = -0.5387 -Volume = 10886.7643 -SHAKE stats (type/ave/delta) on step 71000 - 2 1.08986 1.17007e-06 - 4 0.944876 0 - 5 0.999868 4.25115e-06 - 6 109.47 0.000497896 ----------------- Step 71000 ----- CPU = 191.6382 (sec) ---------------- -TotEng = -3387.5703 KinEng = 646.9640 Temp = 298.6830 -PotEng = -4034.5343 E_bond = 0.5150 E_angle = 4.3990 -E_dihed = 0.9424 E_impro = 0.0000 E_vdwl = 781.2482 -E_coul = 14646.5111 E_long = -19468.1499 Press = 34.9053 -Volume = 11001.0295 -SHAKE stats (type/ave/delta) on step 72000 - 2 1.08998 1.11911e-05 - 4 0.944981 0 - 5 0.999981 1.66395e-05 - 6 109.47 0.0011954 ----------------- Step 72000 ----- CPU = 194.3371 (sec) ---------------- -TotEng = -3339.9905 KinEng = 623.8591 Temp = 288.0163 -PotEng = -3963.8497 E_bond = 1.4426 E_angle = 3.7478 -E_dihed = 1.5694 E_impro = 0.0000 E_vdwl = 810.9714 -E_coul = 14685.6319 E_long = -19467.2129 Press = 1261.1267 -Volume = 10795.4514 -SHAKE stats (type/ave/delta) on step 73000 - 2 1.09005 3.00894e-06 - 4 0.945041 0 - 5 1.00004 1.96801e-05 - 6 109.47 0.00076064 ----------------- Step 73000 ----- CPU = 197.0540 (sec) ---------------- -TotEng = -3338.2055 KinEng = 641.4564 Temp = 296.1403 -PotEng = -3979.6619 E_bond = 0.9090 E_angle = 5.5254 -E_dihed = 1.7673 E_impro = 0.0000 E_vdwl = 755.3781 -E_coul = 14726.3759 E_long = -19469.6175 Press = -124.9174 -Volume = 11045.6580 -SHAKE stats (type/ave/delta) on step 74000 - 2 1.09002 2.23388e-06 - 4 0.945018 0 - 5 1.00002 7.22275e-06 - 6 109.47 0.000641335 ----------------- Step 74000 ----- CPU = 199.7193 (sec) ---------------- -TotEng = -3361.0997 KinEng = 652.3694 Temp = 301.1785 -PotEng = -4013.4691 E_bond = 1.5514 E_angle = 4.7491 -E_dihed = 1.0184 E_impro = 0.0000 E_vdwl = 781.4180 -E_coul = 14666.5860 E_long = -19468.7919 Press = 228.1466 -Volume = 10792.9366 -SHAKE stats (type/ave/delta) on step 75000 - 2 1.09009 1.9572e-06 - 4 0.945075 0 - 5 1.00008 4.74794e-06 - 6 109.47 0.000573138 ----------------- Step 75000 ----- CPU = 202.3938 (sec) ---------------- -TotEng = -3299.5754 KinEng = 659.7586 Temp = 304.5899 -PotEng = -3959.3339 E_bond = 2.1062 E_angle = 5.6213 -E_dihed = 0.4163 E_impro = 0.0000 E_vdwl = 738.9683 -E_coul = 14759.1803 E_long = -19465.6263 Press = 69.1001 -Volume = 11018.5269 -SHAKE stats (type/ave/delta) on step 76000 - 2 1.09 6.51528e-07 - 4 0.945002 0 - 5 1 5.92998e-06 - 6 109.47 0.000485288 ----------------- Step 76000 ----- CPU = 205.0922 (sec) ---------------- -TotEng = -3315.5647 KinEng = 657.8986 Temp = 303.7312 -PotEng = -3973.4633 E_bond = 0.1632 E_angle = 3.2033 -E_dihed = 1.3679 E_impro = 0.0000 E_vdwl = 770.7585 -E_coul = 14718.9750 E_long = -19467.9312 Press = 405.8016 -Volume = 10986.9165 -SHAKE stats (type/ave/delta) on step 77000 - 2 1.09 3.16151e-06 - 4 0.945 0 - 5 1 1.01978e-05 - 6 109.47 0.000648201 ----------------- Step 77000 ----- CPU = 207.7414 (sec) ---------------- -TotEng = -3328.0449 KinEng = 642.9644 Temp = 296.8366 -PotEng = -3971.0094 E_bond = 0.3608 E_angle = 5.3751 -E_dihed = 0.7027 E_impro = 0.0000 E_vdwl = 738.0978 -E_coul = 14751.8674 E_long = -19467.4132 Press = -417.9357 -Volume = 10915.2153 -SHAKE stats (type/ave/delta) on step 78000 - 2 1.08996 2.84756e-07 - 4 0.944967 0 - 5 0.999967 6.21809e-06 - 6 109.47 0.000606256 ----------------- Step 78000 ----- CPU = 210.4436 (sec) ---------------- -TotEng = -3342.0408 KinEng = 646.6345 Temp = 298.5309 -PotEng = -3988.6752 E_bond = 0.3036 E_angle = 3.1514 -E_dihed = 0.1592 E_impro = 0.0000 E_vdwl = 766.8445 -E_coul = 14709.3721 E_long = -19468.5061 Press = 35.2297 -Volume = 10920.8731 -SHAKE stats (type/ave/delta) on step 79000 - 2 1.0899 4.34772e-07 - 4 0.944914 0 - 5 0.99991 3.85886e-06 - 6 109.47 0.000381521 ----------------- Step 79000 ----- CPU = 213.3732 (sec) ---------------- -TotEng = -3368.8028 KinEng = 661.5752 Temp = 305.4286 -PotEng = -4030.3780 E_bond = 1.8897 E_angle = 4.9363 -E_dihed = 1.7662 E_impro = 0.0000 E_vdwl = 814.6253 -E_coul = 14614.2587 E_long = -19467.8543 Press = 1135.9595 -Volume = 10723.0725 -SHAKE stats (type/ave/delta) on step 80000 - 2 1.09005 1.05646e-06 - 4 0.945046 0 - 5 1.00005 5.97807e-06 - 6 109.47 0.000568111 ----------------- Step 80000 ----- CPU = 216.3275 (sec) ---------------- -TotEng = -3356.0295 KinEng = 658.5346 Temp = 304.0248 -PotEng = -4014.5641 E_bond = 0.4540 E_angle = 4.8933 -E_dihed = 1.3115 E_impro = 0.0000 E_vdwl = 781.9625 -E_coul = 14664.3037 E_long = -19467.4890 Press = 703.1242 -Volume = 10689.0609 -SHAKE stats (type/ave/delta) on step 81000 - 2 1.08995 7.73064e-07 - 4 0.944958 0 - 5 0.999956 8.70983e-06 - 6 109.47 0.000473007 ----------------- Step 81000 ----- CPU = 219.2066 (sec) ---------------- -TotEng = -3396.5145 KinEng = 624.5440 Temp = 288.3324 -PotEng = -4021.0585 E_bond = 2.1256 E_angle = 5.4978 -E_dihed = 1.2380 E_impro = 0.0000 E_vdwl = 849.7073 -E_coul = 14587.0620 E_long = -19466.6893 Press = 1105.3538 -Volume = 10969.0733 -SHAKE stats (type/ave/delta) on step 82000 - 2 1.09006 7.79876e-07 - 4 0.945053 0 - 5 1.00006 7.06246e-06 - 6 109.47 0.000501733 ----------------- Step 82000 ----- CPU = 222.1029 (sec) ---------------- -TotEng = -3328.7738 KinEng = 652.9103 Temp = 301.4283 -PotEng = -3981.6841 E_bond = 0.4218 E_angle = 5.7127 -E_dihed = 0.6023 E_impro = 0.0000 E_vdwl = 749.0050 -E_coul = 14726.9181 E_long = -19464.3440 Press = -180.9109 -Volume = 11004.2252 -SHAKE stats (type/ave/delta) on step 83000 - 2 1.08988 3.11238e-07 - 4 0.944898 0 - 5 0.999893 3.69704e-06 - 6 109.47 0.000375364 ----------------- Step 83000 ----- CPU = 224.9448 (sec) ---------------- -TotEng = -3415.3286 KinEng = 624.4684 Temp = 288.2975 -PotEng = -4039.7970 E_bond = 1.3176 E_angle = 5.5204 -E_dihed = 0.2824 E_impro = 0.0000 E_vdwl = 768.5008 -E_coul = 14653.5801 E_long = -19468.9983 Press = -581.7612 -Volume = 11022.0131 -SHAKE stats (type/ave/delta) on step 84000 - 2 1.08997 1.20298e-06 - 4 0.944975 0 - 5 0.999974 1.01209e-05 - 6 109.47 0.000706167 ----------------- Step 84000 ----- CPU = 227.7841 (sec) ---------------- -TotEng = -3328.7508 KinEng = 671.6642 Temp = 310.0864 -PotEng = -4000.4150 E_bond = 0.2192 E_angle = 7.5923 -E_dihed = 1.4432 E_impro = 0.0000 E_vdwl = 721.3688 -E_coul = 14738.3229 E_long = -19469.3613 Press = -515.2051 -Volume = 10744.9344 -SHAKE stats (type/ave/delta) on step 85000 - 2 1.09012 1.22473e-06 - 4 0.9451 0 - 5 1.00011 6.30883e-06 - 6 109.47 0.000486079 ----------------- Step 85000 ----- CPU = 230.7029 (sec) ---------------- -TotEng = -3345.1052 KinEng = 640.0823 Temp = 295.5060 -PotEng = -3985.1875 E_bond = 1.3572 E_angle = 4.4170 -E_dihed = 0.1855 E_impro = 0.0000 E_vdwl = 764.9216 -E_coul = 14711.3845 E_long = -19467.4534 Press = -19.4074 -Volume = 10933.0969 -SHAKE stats (type/ave/delta) on step 86000 - 2 1.08991 5.63087e-07 - 4 0.944924 0 - 5 0.99992 3.78314e-06 - 6 109.47 0.000359459 ----------------- Step 86000 ----- CPU = 233.5721 (sec) ---------------- -TotEng = -3341.1381 KinEng = 688.8305 Temp = 318.0115 -PotEng = -4029.9686 E_bond = 0.9221 E_angle = 5.1473 -E_dihed = 0.1516 E_impro = 0.0000 E_vdwl = 792.4934 -E_coul = 14638.8437 E_long = -19467.5267 Press = 430.8865 -Volume = 10877.1116 -SHAKE stats (type/ave/delta) on step 87000 - 2 1.09002 4.56406e-06 - 4 0.945016 0 - 5 1.00002 1.66264e-05 - 6 109.47 0.00164323 ----------------- Step 87000 ----- CPU = 236.4873 (sec) ---------------- -TotEng = -3327.8901 KinEng = 667.8406 Temp = 308.3211 -PotEng = -3995.7307 E_bond = 0.3258 E_angle = 5.5396 -E_dihed = 1.3766 E_impro = 0.0000 E_vdwl = 791.4810 -E_coul = 14671.8210 E_long = -19466.2747 Press = 469.0083 -Volume = 10783.5575 -SHAKE stats (type/ave/delta) on step 88000 - 2 1.08991 1.2105e-06 - 4 0.944924 0 - 5 0.99992 4.49269e-06 - 6 109.47 0.000471401 ----------------- Step 88000 ----- CPU = 239.4003 (sec) ---------------- -TotEng = -3363.6774 KinEng = 680.7744 Temp = 314.2923 -PotEng = -4044.4519 E_bond = 0.2033 E_angle = 3.9625 -E_dihed = 0.2146 E_impro = 0.0000 E_vdwl = 851.5916 -E_coul = 14568.4961 E_long = -19468.9200 Press = 1743.6223 -Volume = 10767.7437 -SHAKE stats (type/ave/delta) on step 89000 - 2 1.09007 8.40268e-07 - 4 0.945062 0 - 5 1.00007 5.93218e-06 - 6 109.47 0.000415848 ----------------- Step 89000 ----- CPU = 242.3586 (sec) ---------------- -TotEng = -3339.0865 KinEng = 652.8498 Temp = 301.4003 -PotEng = -3991.9363 E_bond = 0.1066 E_angle = 6.0586 -E_dihed = 0.7771 E_impro = 0.0000 E_vdwl = 746.7341 -E_coul = 14720.8312 E_long = -19466.4439 Press = -309.8026 -Volume = 10946.8030 -SHAKE stats (type/ave/delta) on step 90000 - 2 1.08986 8.30713e-07 - 4 0.944881 0 - 5 0.999875 4.06927e-06 - 6 109.47 0.000386756 ----------------- Step 90000 ----- CPU = 245.3735 (sec) ---------------- -TotEng = -3366.2899 KinEng = 654.0678 Temp = 301.9627 -PotEng = -4020.3577 E_bond = 0.0240 E_angle = 2.4628 -E_dihed = 0.1158 E_impro = 0.0000 E_vdwl = 803.1804 -E_coul = 14641.8660 E_long = -19468.0068 Press = 501.7104 -Volume = 10961.4127 -SHAKE stats (type/ave/delta) on step 91000 - 2 1.08987 2.3305e-06 - 4 0.944885 0 - 5 0.999879 1.17816e-05 - 6 109.47 0.00134569 ----------------- Step 91000 ----- CPU = 248.2933 (sec) ---------------- -TotEng = -3308.1302 KinEng = 660.0768 Temp = 304.7368 -PotEng = -3968.2069 E_bond = 0.2579 E_angle = 6.5184 -E_dihed = 2.5546 E_impro = 0.0000 E_vdwl = 789.4584 -E_coul = 14700.1900 E_long = -19467.1861 Press = 1075.5170 -Volume = 10782.0924 -SHAKE stats (type/ave/delta) on step 92000 - 2 1.08992 2.35595e-06 - 4 0.944931 0 - 5 0.999927 4.27736e-06 - 6 109.47 0.00040412 ----------------- Step 92000 ----- CPU = 251.1679 (sec) ---------------- -TotEng = -3415.2221 KinEng = 614.9437 Temp = 283.9003 -PotEng = -4030.1658 E_bond = 0.4764 E_angle = 4.7470 -E_dihed = 0.1716 E_impro = 0.0000 E_vdwl = 757.0817 -E_coul = 14675.3921 E_long = -19468.0346 Press = -647.3325 -Volume = 10960.3452 -SHAKE stats (type/ave/delta) on step 93000 - 2 1.08993 1.53777e-06 - 4 0.94494 0 - 5 0.999938 6.345e-06 - 6 109.47 0.000609949 ----------------- Step 93000 ----- CPU = 254.0292 (sec) ---------------- -TotEng = -3379.3244 KinEng = 631.9370 Temp = 291.7455 -PotEng = -4011.2613 E_bond = 0.4975 E_angle = 2.6836 -E_dihed = 0.1584 E_impro = 0.0000 E_vdwl = 777.1141 -E_coul = 14676.1925 E_long = -19467.9074 Press = 49.0157 -Volume = 11018.1031 -SHAKE stats (type/ave/delta) on step 94000 - 2 1.08999 5.5191e-06 - 4 0.944993 0 - 5 0.999993 1.47202e-05 - 6 109.47 0.000929401 ----------------- Step 94000 ----- CPU = 256.7886 (sec) ---------------- -TotEng = -3403.6578 KinEng = 630.3359 Temp = 291.0064 -PotEng = -4033.9937 E_bond = 0.3855 E_angle = 2.2140 -E_dihed = 0.3971 E_impro = 0.0000 E_vdwl = 800.8735 -E_coul = 14624.9552 E_long = -19462.8190 Press = 462.3543 -Volume = 10894.9591 -SHAKE stats (type/ave/delta) on step 95000 - 2 1.09012 3.19611e-06 - 4 0.945101 0 - 5 1.00011 1.02421e-05 - 6 109.47 0.00113467 ----------------- Step 95000 ----- CPU = 259.6227 (sec) ---------------- -TotEng = -3348.4030 KinEng = 664.9245 Temp = 306.9748 -PotEng = -4013.3274 E_bond = 0.0674 E_angle = 4.3694 -E_dihed = 1.4519 E_impro = 0.0000 E_vdwl = 726.5571 -E_coul = 14722.6898 E_long = -19468.4631 Press = -806.1091 -Volume = 11007.2728 -SHAKE stats (type/ave/delta) on step 96000 - 2 1.09024 3.05038e-06 - 4 0.945205 0 - 5 1.00022 2.52883e-05 - 6 109.47 0.00127523 ----------------- Step 96000 ----- CPU = 262.3580 (sec) ---------------- -TotEng = -3401.9073 KinEng = 665.8107 Temp = 307.3840 -PotEng = -4067.7181 E_bond = 1.7478 E_angle = 3.7719 -E_dihed = 0.3966 E_impro = 0.0000 E_vdwl = 763.6555 -E_coul = 14630.0683 E_long = -19467.3581 Press = -491.5693 -Volume = 10807.0424 -SHAKE stats (type/ave/delta) on step 97000 - 2 1.09017 3.50809e-06 - 4 0.945142 0 - 5 1.00015 1.4387e-05 - 6 109.47 0.00111234 ----------------- Step 97000 ----- CPU = 265.1620 (sec) ---------------- -TotEng = -3304.0103 KinEng = 666.0295 Temp = 307.4850 -PotEng = -3970.0398 E_bond = 2.4255 E_angle = 1.7295 -E_dihed = 0.6177 E_impro = 0.0000 E_vdwl = 833.7938 -E_coul = 14661.7880 E_long = -19470.3944 Press = 1586.4706 -Volume = 11030.2417 -SHAKE stats (type/ave/delta) on step 98000 - 2 1.09001 7.8684e-07 - 4 0.945008 0 - 5 1.00001 5.51546e-06 - 6 109.47 0.000416966 ----------------- Step 98000 ----- CPU = 268.0409 (sec) ---------------- -TotEng = -3371.8505 KinEng = 636.6231 Temp = 293.9090 -PotEng = -4008.4736 E_bond = 1.8752 E_angle = 3.0137 -E_dihed = 1.1616 E_impro = 0.0000 E_vdwl = 766.6791 -E_coul = 14686.1805 E_long = -19467.3835 Press = -238.4276 -Volume = 10840.9286 -SHAKE stats (type/ave/delta) on step 99000 - 2 1.0899 1.39563e-07 - 4 0.944911 0 - 5 0.999907 4.83072e-06 - 6 109.47 0.000362119 ----------------- Step 99000 ----- CPU = 270.9480 (sec) ---------------- -TotEng = -3343.6716 KinEng = 656.3760 Temp = 303.0283 -PotEng = -4000.0476 E_bond = 0.6452 E_angle = 2.0171 -E_dihed = 0.2254 E_impro = 0.0000 E_vdwl = 826.0163 -E_coul = 14638.4362 E_long = -19467.3877 Press = 1672.5913 -Volume = 10677.0189 -SHAKE stats (type/ave/delta) on step 100000 - 2 1.0901 4.51445e-07 - 4 0.945084 0 - 5 1.00009 6.85729e-06 - 6 109.47 0.000528157 ----------------- Step 100000 ----- CPU = 273.9112 (sec) ---------------- -TotEng = -3389.7940 KinEng = 649.2736 Temp = 299.7493 -PotEng = -4039.0676 E_bond = 0.3358 E_angle = 2.5070 -E_dihed = 1.0060 E_impro = 0.0000 E_vdwl = 820.4854 -E_coul = 14605.6379 E_long = -19469.0396 Press = 1156.8853 -Volume = 10746.2693 -SHAKE stats (type/ave/delta) on step 101000 - 2 1.09004 2.66179e-06 - 4 0.945033 0 - 5 1.00004 8.98932e-06 - 6 109.47 0.00077165 ----------------- Step 101000 ----- CPU = 276.4784 (sec) ---------------- -TotEng = -3307.1690 KinEng = 657.5809 Temp = 303.5845 -PotEng = -3964.7499 E_bond = 1.1839 E_angle = 2.1545 -E_dihed = 0.8210 E_impro = 0.0000 E_vdwl = 701.4179 -E_coul = 14796.7632 E_long = -19467.0905 Press = -1373.2884 -Volume = 11215.6005 -SHAKE stats (type/ave/delta) on step 102000 - 2 1.0901 2.24427e-07 - 4 0.94509 0 - 5 1.0001 4.87668e-06 - 6 109.47 0.000379566 ----------------- Step 102000 ----- CPU = 279.1084 (sec) ---------------- -TotEng = -3333.3907 KinEng = 660.0838 Temp = 304.7401 -PotEng = -3993.4745 E_bond = 0.3241 E_angle = 5.9752 -E_dihed = 0.5344 E_impro = 0.0000 E_vdwl = 727.1736 -E_coul = 14741.6286 E_long = -19469.1104 Press = -530.7284 -Volume = 10840.1930 -SHAKE stats (type/ave/delta) on step 103000 - 2 1.08993 3.01496e-07 - 4 0.94494 0 - 5 0.999938 5.49424e-06 - 6 109.47 0.000411057 ----------------- Step 103000 ----- CPU = 281.7132 (sec) ---------------- -TotEng = -3356.8274 KinEng = 626.5458 Temp = 289.2566 -PotEng = -3983.3733 E_bond = 1.7912 E_angle = 2.8723 -E_dihed = 2.2958 E_impro = 0.0000 E_vdwl = 775.2751 -E_coul = 14699.9392 E_long = -19465.5469 Press = 132.6693 -Volume = 11117.3934 -SHAKE stats (type/ave/delta) on step 104000 - 2 1.09003 6.30151e-06 - 4 0.945022 0 - 5 1.00002 9.98684e-06 - 6 109.47 0.000780708 ----------------- Step 104000 ----- CPU = 284.4019 (sec) ---------------- -TotEng = -3354.4325 KinEng = 628.1715 Temp = 290.0072 -PotEng = -3982.6041 E_bond = 0.9530 E_angle = 3.4061 -E_dihed = 0.5069 E_impro = 0.0000 E_vdwl = 792.1426 -E_coul = 14683.7641 E_long = -19463.3768 Press = 493.1815 -Volume = 10896.9862 -SHAKE stats (type/ave/delta) on step 105000 - 2 1.08992 3.73856e-06 - 4 0.94493 0 - 5 0.999931 1.35437e-05 - 6 109.47 0.000956383 ----------------- Step 105000 ----- CPU = 287.0595 (sec) ---------------- -TotEng = -3366.5876 KinEng = 638.3160 Temp = 294.6906 -PotEng = -4004.9036 E_bond = 0.4535 E_angle = 5.0581 -E_dihed = 0.2140 E_impro = 0.0000 E_vdwl = 766.3865 -E_coul = 14690.4555 E_long = -19467.4712 Press = -193.3055 -Volume = 10970.0532 -SHAKE stats (type/ave/delta) on step 106000 - 2 1.09008 6.09771e-07 - 4 0.945074 0 - 5 1.00008 4.15294e-06 - 6 109.47 0.000405163 ----------------- Step 106000 ----- CPU = 289.6403 (sec) ---------------- -TotEng = -3388.1841 KinEng = 649.4525 Temp = 299.8319 -PotEng = -4037.6366 E_bond = 0.2248 E_angle = 5.5524 -E_dihed = 1.2484 E_impro = 0.0000 E_vdwl = 782.8512 -E_coul = 14638.2079 E_long = -19465.7213 Press = 369.0404 -Volume = 10766.8855 -SHAKE stats (type/ave/delta) on step 107000 - 2 1.08992 1.8171e-06 - 4 0.944934 0 - 5 0.999927 7.06684e-06 - 6 109.47 0.000532539 ----------------- Step 107000 ----- CPU = 292.1896 (sec) ---------------- -TotEng = -3291.3677 KinEng = 684.6964 Temp = 316.1029 -PotEng = -3976.0641 E_bond = 0.0434 E_angle = 4.5279 -E_dihed = 2.2284 E_impro = 0.0000 E_vdwl = 744.8243 -E_coul = 14738.2152 E_long = -19465.9033 Press = -237.4255 -Volume = 10983.2832 -SHAKE stats (type/ave/delta) on step 108000 - 2 1.09004 1.38032e-06 - 4 0.945035 0 - 5 1.00004 6.4748e-06 - 6 109.47 0.000556798 ----------------- Step 108000 ----- CPU = 294.7867 (sec) ---------------- -TotEng = -3365.4670 KinEng = 628.5006 Temp = 290.1591 -PotEng = -3993.9677 E_bond = 0.5284 E_angle = 5.9165 -E_dihed = 0.1461 E_impro = 0.0000 E_vdwl = 764.4066 -E_coul = 14703.1377 E_long = -19468.1031 Press = -150.0971 -Volume = 10916.6688 -SHAKE stats (type/ave/delta) on step 109000 - 2 1.08988 9.6451e-08 - 4 0.944898 0 - 5 0.999892 3.73045e-06 - 6 109.47 0.000398668 ----------------- Step 109000 ----- CPU = 297.3985 (sec) ---------------- -TotEng = -3354.3392 KinEng = 655.4263 Temp = 302.5898 -PotEng = -4009.7654 E_bond = 0.0876 E_angle = 4.2688 -E_dihed = 0.3898 E_impro = 0.0000 E_vdwl = 777.5573 -E_coul = 14675.3019 E_long = -19467.3708 Press = 196.6382 -Volume = 10998.6147 -SHAKE stats (type/ave/delta) on step 110000 - 2 1.09018 3.31737e-07 - 4 0.945157 0 - 5 1.00017 3.67248e-06 - 6 109.47 0.000393584 ----------------- Step 110000 ----- CPU = 300.0546 (sec) ---------------- -TotEng = -3418.6836 KinEng = 657.6137 Temp = 303.5997 -PotEng = -4076.2972 E_bond = 1.7201 E_angle = 5.0168 -E_dihed = 0.7118 E_impro = 0.0000 E_vdwl = 813.2257 -E_coul = 14572.1523 E_long = -19469.1240 Press = -95.9629 -Volume = 11068.7413 -SHAKE stats (type/ave/delta) on step 111000 - 2 1.08998 5.09143e-06 - 4 0.944982 0 - 5 0.999982 6.61293e-06 - 6 109.47 0.000577279 ----------------- Step 111000 ----- CPU = 302.8163 (sec) ---------------- -TotEng = -3325.9022 KinEng = 665.4308 Temp = 307.2086 -PotEng = -3991.3330 E_bond = 0.7036 E_angle = 3.0446 -E_dihed = 0.9875 E_impro = 0.0000 E_vdwl = 740.8878 -E_coul = 14732.1224 E_long = -19469.0789 Press = -153.8876 -Volume = 10790.5909 -SHAKE stats (type/ave/delta) on step 112000 - 2 1.09006 1.44276e-06 - 4 0.945051 0 - 5 1.00005 5.64751e-06 - 6 109.47 0.000463678 ----------------- Step 112000 ----- CPU = 305.5404 (sec) ---------------- -TotEng = -3343.8729 KinEng = 662.4407 Temp = 305.8281 -PotEng = -4006.3135 E_bond = 1.5799 E_angle = 3.0919 -E_dihed = 0.4830 E_impro = 0.0000 E_vdwl = 776.4849 -E_coul = 14677.9009 E_long = -19465.8542 Press = 297.0395 -Volume = 10967.4822 -SHAKE stats (type/ave/delta) on step 113000 - 2 1.08985 2.19746e-06 - 4 0.944872 0 - 5 0.999866 7.2644e-06 - 6 109.47 0.000853318 ----------------- Step 113000 ----- CPU = 308.1850 (sec) ---------------- -TotEng = -3299.0627 KinEng = 694.6425 Temp = 320.6947 -PotEng = -3993.7052 E_bond = 0.5487 E_angle = 3.0256 -E_dihed = 0.4221 E_impro = 0.0000 E_vdwl = 791.6172 -E_coul = 14675.3467 E_long = -19464.6655 Press = 395.5464 -Volume = 11039.3696 -SHAKE stats (type/ave/delta) on step 114000 - 2 1.09008 7.43311e-07 - 4 0.945073 0 - 5 1.00008 4.63448e-06 - 6 109.47 0.000422636 ----------------- Step 114000 ----- CPU = 310.8870 (sec) ---------------- -TotEng = -3241.8739 KinEng = 673.9468 Temp = 311.1402 -PotEng = -3915.8207 E_bond = 0.0006 E_angle = 3.7187 -E_dihed = 1.7179 E_impro = 0.0000 E_vdwl = 764.8937 -E_coul = 14779.4517 E_long = -19465.6034 Press = 1023.8468 -Volume = 10829.7139 -SHAKE stats (type/ave/delta) on step 115000 - 2 1.08996 5.37905e-06 - 4 0.944969 1.11022e-16 - 5 0.999968 9.28819e-06 - 6 109.47 0.000757581 ----------------- Step 115000 ----- CPU = 313.6397 (sec) ---------------- -TotEng = -3289.5429 KinEng = 655.3932 Temp = 302.5745 -PotEng = -3944.9361 E_bond = 0.0274 E_angle = 2.9130 -E_dihed = 0.4341 E_impro = 0.0000 E_vdwl = 815.1585 -E_coul = 14704.3922 E_long = -19467.8612 Press = 1597.2738 -Volume = 10927.0722 -SHAKE stats (type/ave/delta) on step 116000 - 2 1.09001 3.42551e-07 - 4 0.945005 0 - 5 1.00001 5.01286e-06 - 6 109.47 0.000423705 ----------------- Step 116000 ----- CPU = 316.4416 (sec) ---------------- -TotEng = -3356.8057 KinEng = 631.8870 Temp = 291.7225 -PotEng = -3988.6927 E_bond = 0.5497 E_angle = 3.6405 -E_dihed = 0.0762 E_impro = 0.0000 E_vdwl = 734.2371 -E_coul = 14737.4687 E_long = -19464.6649 Press = -89.8776 -Volume = 10741.9989 -SHAKE stats (type/ave/delta) on step 117000 - 2 1.09001 1.71393e-07 - 4 0.94501 0 - 5 1.00001 4.50769e-06 - 6 109.47 0.000415554 ----------------- Step 117000 ----- CPU = 319.2157 (sec) ---------------- -TotEng = -3296.2167 KinEng = 660.3376 Temp = 304.8572 -PotEng = -3956.5543 E_bond = 0.1197 E_angle = 2.6918 -E_dihed = 4.1364 E_impro = 0.0000 E_vdwl = 735.1451 -E_coul = 14767.9025 E_long = -19466.5497 Press = -79.0131 -Volume = 10826.7761 -SHAKE stats (type/ave/delta) on step 118000 - 2 1.08992 8.63866e-07 - 4 0.944927 0 - 5 0.999923 4.72607e-06 - 6 109.47 0.000490442 ----------------- Step 118000 ----- CPU = 321.9721 (sec) ---------------- -TotEng = -3362.9174 KinEng = 656.0859 Temp = 302.8943 -PotEng = -4019.0033 E_bond = 0.1373 E_angle = 3.5308 -E_dihed = 0.7808 E_impro = 0.0000 E_vdwl = 770.8368 -E_coul = 14673.1291 E_long = -19467.4181 Press = -86.0888 -Volume = 10916.8307 -SHAKE stats (type/ave/delta) on step 119000 - 2 1.0901 8.07656e-07 - 4 0.945089 0 - 5 1.00009 6.69302e-06 - 6 109.47 0.000503963 ----------------- Step 119000 ----- CPU = 324.6926 (sec) ---------------- -TotEng = -3370.1742 KinEng = 658.5837 Temp = 304.0475 -PotEng = -4028.7580 E_bond = 0.1832 E_angle = 5.3503 -E_dihed = 0.4692 E_impro = 0.0000 E_vdwl = 791.7644 -E_coul = 14641.4963 E_long = -19468.0213 Press = 621.2812 -Volume = 10659.8619 -SHAKE stats (type/ave/delta) on step 120000 - 2 1.09007 6.34247e-07 - 4 0.94506 0 - 5 1.00006 4.38968e-06 - 6 109.47 0.00049337 ----------------- Step 120000 ----- CPU = 327.4115 (sec) ---------------- -TotEng = -3317.3173 KinEng = 667.2592 Temp = 308.0527 -PotEng = -3984.5765 E_bond = 0.6076 E_angle = 3.2271 -E_dihed = 0.9316 E_impro = 0.0000 E_vdwl = 770.6874 -E_coul = 14706.1217 E_long = -19466.1519 Press = 225.6103 -Volume = 10915.8918 -SHAKE stats (type/ave/delta) on step 121000 - 2 1.08995 2.09453e-06 - 4 0.944958 0 - 5 0.999956 7.96788e-06 - 6 109.47 0.000601453 ----------------- Step 121000 ----- CPU = 330.0733 (sec) ---------------- -TotEng = -3309.0050 KinEng = 648.0082 Temp = 299.1651 -PotEng = -3957.0133 E_bond = 0.5113 E_angle = 3.4044 -E_dihed = 0.3352 E_impro = 0.0000 E_vdwl = 740.0671 -E_coul = 14764.2543 E_long = -19465.5856 Press = -157.2629 -Volume = 11117.1087 -SHAKE stats (type/ave/delta) on step 122000 - 2 1.09008 6.21531e-07 - 4 0.945071 0 - 5 1.00008 4.83276e-06 - 6 109.47 0.000555353 ----------------- Step 122000 ----- CPU = 332.8122 (sec) ---------------- -TotEng = -3301.6194 KinEng = 656.0675 Temp = 302.8858 -PotEng = -3957.6869 E_bond = 1.1585 E_angle = 3.3908 -E_dihed = 0.1060 E_impro = 0.0000 E_vdwl = 753.8634 -E_coul = 14749.7620 E_long = -19465.9676 Press = -53.2272 -Volume = 10955.6159 -SHAKE stats (type/ave/delta) on step 123000 - 2 1.09001 3.87328e-06 - 4 0.945006 0 - 5 1.00001 7.7079e-06 - 6 109.47 0.00077967 ----------------- Step 123000 ----- CPU = 335.6202 (sec) ---------------- -TotEng = -3357.7804 KinEng = 651.8523 Temp = 300.9398 -PotEng = -4009.6327 E_bond = 0.0011 E_angle = 4.7208 -E_dihed = 0.5692 E_impro = 0.0000 E_vdwl = 797.1154 -E_coul = 14654.0106 E_long = -19466.0499 Press = 570.0381 -Volume = 10931.3191 -SHAKE stats (type/ave/delta) on step 124000 - 2 1.08991 2.32725e-06 - 4 0.944921 0 - 5 0.99992 1.04721e-05 - 6 109.47 0.000947762 ----------------- Step 124000 ----- CPU = 338.2954 (sec) ---------------- -TotEng = -3421.3920 KinEng = 631.4891 Temp = 291.5388 -PotEng = -4052.8810 E_bond = 0.3580 E_angle = 6.2627 -E_dihed = 0.5000 E_impro = 0.0000 E_vdwl = 800.3886 -E_coul = 14608.5718 E_long = -19468.9622 Press = 433.0036 -Volume = 10746.8755 -SHAKE stats (type/ave/delta) on step 125000 - 2 1.08993 4.97715e-06 - 4 0.944937 0 - 5 0.999935 1.22967e-05 - 6 109.47 0.00121269 ----------------- Step 125000 ----- CPU = 340.9956 (sec) ---------------- -TotEng = -3394.0879 KinEng = 627.0591 Temp = 289.4936 -PotEng = -4021.1470 E_bond = 0.7200 E_angle = 4.9893 -E_dihed = 0.6825 E_impro = 0.0000 E_vdwl = 779.6225 -E_coul = 14661.3533 E_long = -19468.5147 Press = 265.0139 -Volume = 10892.1352 -SHAKE stats (type/ave/delta) on step 126000 - 2 1.08994 3.76213e-07 - 4 0.944949 0 - 5 0.999947 4.32588e-06 - 6 109.47 0.000361708 ----------------- Step 126000 ----- CPU = 343.6330 (sec) ---------------- -TotEng = -3317.6696 KinEng = 642.6830 Temp = 296.7066 -PotEng = -3960.3526 E_bond = 0.0256 E_angle = 7.0477 -E_dihed = 0.4887 E_impro = 0.0000 E_vdwl = 712.0954 -E_coul = 14787.7248 E_long = -19467.7347 Press = -864.6200 -Volume = 11036.8488 -SHAKE stats (type/ave/delta) on step 127000 - 2 1.08994 3.49472e-06 - 4 0.944948 0 - 5 0.999946 5.96578e-06 - 6 109.47 0.000564727 ----------------- Step 127000 ----- CPU = 346.2783 (sec) ---------------- -TotEng = -3322.1903 KinEng = 664.8342 Temp = 306.9332 -PotEng = -3987.0246 E_bond = 0.4682 E_angle = 3.4996 -E_dihed = 0.2360 E_impro = 0.0000 E_vdwl = 799.1491 -E_coul = 14677.9798 E_long = -19468.3574 Press = 787.6001 -Volume = 10908.8519 -SHAKE stats (type/ave/delta) on step 128000 - 2 1.09006 1.81595e-06 - 4 0.945049 0 - 5 1.00005 7.46242e-06 - 6 109.47 0.000538402 ----------------- Step 128000 ----- CPU = 348.9922 (sec) ---------------- -TotEng = -3284.9604 KinEng = 632.7461 Temp = 292.1191 -PotEng = -3917.7065 E_bond = 0.3688 E_angle = 5.9880 -E_dihed = 1.2646 E_impro = 0.0000 E_vdwl = 738.5715 -E_coul = 14804.3190 E_long = -19468.2185 Press = -266.1534 -Volume = 11268.4275 -SHAKE stats (type/ave/delta) on step 129000 - 2 1.09002 4.24566e-06 - 4 0.945014 0 - 5 1.00002 1.04116e-05 - 6 109.47 0.00104747 ----------------- Step 129000 ----- CPU = 351.7323 (sec) ---------------- -TotEng = -3372.0230 KinEng = 637.1018 Temp = 294.1300 -PotEng = -4009.1248 E_bond = 0.6482 E_angle = 2.7364 -E_dihed = 0.5902 E_impro = 0.0000 E_vdwl = 805.0290 -E_coul = 14652.2779 E_long = -19470.4065 Press = 872.5875 -Volume = 10881.3160 -SHAKE stats (type/ave/delta) on step 130000 - 2 1.09008 1.85892e-06 - 4 0.945071 0 - 5 1.00008 8.46826e-06 - 6 109.47 0.000903545 ----------------- Step 130000 ----- CPU = 354.3943 (sec) ---------------- -TotEng = -3393.1773 KinEng = 628.3757 Temp = 290.1014 -PotEng = -4021.5529 E_bond = 0.2165 E_angle = 5.8155 -E_dihed = 0.6162 E_impro = 0.0000 E_vdwl = 789.0642 -E_coul = 14650.7043 E_long = -19467.9696 Press = 169.6118 -Volume = 10919.9395 -SHAKE stats (type/ave/delta) on step 131000 - 2 1.08995 1.84144e-07 - 4 0.94496 0 - 5 0.999959 3.69547e-06 - 6 109.47 0.000381394 ----------------- Step 131000 ----- CPU = 357.0615 (sec) ---------------- -TotEng = -3383.6117 KinEng = 643.6916 Temp = 297.1723 -PotEng = -4027.3033 E_bond = 0.3196 E_angle = 4.5483 -E_dihed = 1.2246 E_impro = 0.0000 E_vdwl = 781.9624 -E_coul = 14650.8257 E_long = -19466.1838 Press = -76.5693 -Volume = 11005.5193 -SHAKE stats (type/ave/delta) on step 132000 - 2 1.08993 1.96042e-06 - 4 0.944935 0 - 5 0.999934 1.20308e-05 - 6 109.47 0.000840687 ----------------- Step 132000 ----- CPU = 359.7502 (sec) ---------------- -TotEng = -3344.1802 KinEng = 648.6811 Temp = 299.4758 -PotEng = -3992.8613 E_bond = 0.4064 E_angle = 3.7298 -E_dihed = 0.2111 E_impro = 0.0000 E_vdwl = 775.7385 -E_coul = 14693.3249 E_long = -19466.2720 Press = 117.3356 -Volume = 11122.9611 -SHAKE stats (type/ave/delta) on step 133000 - 2 1.08996 3.0607e-06 - 4 0.944965 0 - 5 0.999964 9.07967e-06 - 6 109.47 0.000739855 ----------------- Step 133000 ----- CPU = 362.4128 (sec) ---------------- -TotEng = -3392.7811 KinEng = 626.5670 Temp = 289.2664 -PotEng = -4019.3481 E_bond = 0.2269 E_angle = 3.7344 -E_dihed = 1.3041 E_impro = 0.0000 E_vdwl = 737.1463 -E_coul = 14706.5228 E_long = -19468.2826 Press = -886.5306 -Volume = 10913.4143 -SHAKE stats (type/ave/delta) on step 134000 - 2 1.08991 1.08074e-06 - 4 0.944922 0 - 5 0.999918 5.76762e-06 - 6 109.47 0.00055975 ----------------- Step 134000 ----- CPU = 365.1652 (sec) ---------------- -TotEng = -3341.2928 KinEng = 677.9594 Temp = 312.9927 -PotEng = -4019.2522 E_bond = 0.1843 E_angle = 4.1314 -E_dihed = 0.8976 E_impro = 0.0000 E_vdwl = 836.5513 -E_coul = 14605.3353 E_long = -19466.3521 Press = 1309.6646 -Volume = 10965.9776 -SHAKE stats (type/ave/delta) on step 135000 - 2 1.09 9.79873e-07 - 4 0.945004 1.11022e-15 - 5 1 6.67806e-06 - 6 109.47 0.000538829 ----------------- Step 135000 ----- CPU = 367.9059 (sec) ---------------- -TotEng = -3349.7465 KinEng = 612.8783 Temp = 282.9468 -PotEng = -3962.6248 E_bond = 0.3907 E_angle = 2.7805 -E_dihed = 0.1471 E_impro = 0.0000 E_vdwl = 787.4579 -E_coul = 14715.1174 E_long = -19468.5184 Press = 754.5679 -Volume = 10861.6036 -SHAKE stats (type/ave/delta) on step 136000 - 2 1.09002 7.66712e-07 - 4 0.945021 0 - 5 1.00002 4.67199e-06 - 6 109.47 0.000428222 ----------------- Step 136000 ----- CPU = 370.5525 (sec) ---------------- -TotEng = -3372.8921 KinEng = 643.0789 Temp = 296.8894 -PotEng = -4015.9710 E_bond = 0.4618 E_angle = 5.7084 -E_dihed = 0.1361 E_impro = 0.0000 E_vdwl = 785.4987 -E_coul = 14659.1966 E_long = -19466.9727 Press = -6.1473 -Volume = 11127.4014 -SHAKE stats (type/ave/delta) on step 137000 - 2 1.09008 1.21269e-06 - 4 0.94507 0 - 5 1.00007 7.16294e-06 - 6 109.47 0.000653261 ----------------- Step 137000 ----- CPU = 373.2244 (sec) ---------------- -TotEng = -3358.6774 KinEng = 634.7807 Temp = 293.0584 -PotEng = -3993.4580 E_bond = 0.4677 E_angle = 4.7103 -E_dihed = 0.7811 E_impro = 0.0000 E_vdwl = 755.5333 -E_coul = 14713.2431 E_long = -19468.1936 Press = -789.9444 -Volume = 11164.6411 -SHAKE stats (type/ave/delta) on step 138000 - 2 1.0901 8.79822e-07 - 4 0.945082 0 - 5 1.00009 6.08389e-06 - 6 109.47 0.000512809 ----------------- Step 138000 ----- CPU = 375.9034 (sec) ---------------- -TotEng = -3372.2599 KinEng = 664.3140 Temp = 306.6930 -PotEng = -4036.5740 E_bond = 0.0520 E_angle = 4.6445 -E_dihed = 0.5576 E_impro = 0.0000 E_vdwl = 795.5929 -E_coul = 14629.8305 E_long = -19467.2515 Press = 55.0593 -Volume = 11127.7613 -SHAKE stats (type/ave/delta) on step 139000 - 2 1.08996 8.50041e-07 - 4 0.944963 0 - 5 0.999961 3.87236e-06 - 6 109.47 0.000411364 ----------------- Step 139000 ----- CPU = 378.5519 (sec) ---------------- -TotEng = -3343.4409 KinEng = 662.1791 Temp = 305.7074 -PotEng = -4005.6199 E_bond = 0.3752 E_angle = 4.0296 -E_dihed = 0.1420 E_impro = 0.0000 E_vdwl = 759.3660 -E_coul = 14698.1497 E_long = -19467.6825 Press = -411.9999 -Volume = 11115.1343 -SHAKE stats (type/ave/delta) on step 140000 - 2 1.09001 1.40698e-06 - 4 0.945009 0 - 5 1.00001 5.9067e-06 - 6 109.47 0.000541115 ----------------- Step 140000 ----- CPU = 381.3261 (sec) ---------------- -TotEng = -3339.2517 KinEng = 645.1978 Temp = 297.8676 -PotEng = -3984.4494 E_bond = 0.6827 E_angle = 4.1743 -E_dihed = 0.4564 E_impro = 0.0000 E_vdwl = 808.8761 -E_coul = 14663.6218 E_long = -19462.2609 Press = 710.9484 -Volume = 11043.4803 -SHAKE stats (type/ave/delta) on step 141000 - 2 1.08997 9.20828e-07 - 4 0.944971 0 - 5 0.99997 4.91576e-06 - 6 109.47 0.000422008 ----------------- Step 141000 ----- CPU = 384.0384 (sec) ---------------- -TotEng = -3316.9844 KinEng = 637.6272 Temp = 294.3725 -PotEng = -3954.6115 E_bond = 0.2668 E_angle = 3.7342 -E_dihed = 1.4423 E_impro = 0.0000 E_vdwl = 698.9844 -E_coul = 14807.4848 E_long = -19466.5240 Press = -1170.8668 -Volume = 11048.4904 -SHAKE stats (type/ave/delta) on step 142000 - 2 1.09 6.71265e-07 - 4 0.944998 0 - 5 0.999998 4.32618e-06 - 6 109.47 0.000373274 ----------------- Step 142000 ----- CPU = 386.6953 (sec) ---------------- -TotEng = -3354.4286 KinEng = 652.1910 Temp = 301.0962 -PotEng = -4006.6196 E_bond = 0.3200 E_angle = 5.1831 -E_dihed = 0.8423 E_impro = 0.0000 E_vdwl = 755.7026 -E_coul = 14700.7673 E_long = -19469.4349 Press = 18.1784 -Volume = 10711.3198 -SHAKE stats (type/ave/delta) on step 143000 - 2 1.08999 1.07309e-06 - 4 0.94499 0 - 5 0.99999 5.2979e-06 - 6 109.47 0.000450954 ----------------- Step 143000 ----- CPU = 389.3679 (sec) ---------------- -TotEng = -3262.5889 KinEng = 670.0293 Temp = 309.3316 -PotEng = -3932.6181 E_bond = 0.5472 E_angle = 3.8074 -E_dihed = 0.3035 E_impro = 0.0000 E_vdwl = 720.3449 -E_coul = 14803.9532 E_long = -19461.5743 Press = -453.8097 -Volume = 11044.1738 -SHAKE stats (type/ave/delta) on step 144000 - 2 1.08996 1.88047e-06 - 4 0.944962 0 - 5 0.999961 3.80971e-06 - 6 109.47 0.000433559 ----------------- Step 144000 ----- CPU = 391.9484 (sec) ---------------- -TotEng = -3394.2979 KinEng = 638.8030 Temp = 294.9154 -PotEng = -4033.1009 E_bond = 0.0011 E_angle = 4.8868 -E_dihed = 0.6515 E_impro = 0.0000 E_vdwl = 825.1568 -E_coul = 14605.4804 E_long = -19469.2774 Press = 758.5328 -Volume = 11056.9124 -SHAKE stats (type/ave/delta) on step 145000 - 2 1.08992 1.01604e-06 - 4 0.944929 0 - 5 0.999927 8.23651e-06 - 6 109.47 0.000496128 ----------------- Step 145000 ----- CPU = 394.5535 (sec) ---------------- -TotEng = -3349.2951 KinEng = 659.4889 Temp = 304.4654 -PotEng = -4008.7840 E_bond = 0.4618 E_angle = 6.3985 -E_dihed = 0.4459 E_impro = 0.0000 E_vdwl = 752.2785 -E_coul = 14696.2609 E_long = -19464.6295 Press = -384.3586 -Volume = 11029.9272 -SHAKE stats (type/ave/delta) on step 146000 - 2 1.09003 1.62727e-06 - 4 0.945022 0 - 5 1.00002 1.02979e-05 - 6 109.47 0.0010659 ----------------- Step 146000 ----- CPU = 397.2260 (sec) ---------------- -TotEng = -3330.8977 KinEng = 675.0511 Temp = 311.6500 -PotEng = -4005.9488 E_bond = 0.0016 E_angle = 3.1603 -E_dihed = 0.0792 E_impro = 0.0000 E_vdwl = 792.9179 -E_coul = 14665.4187 E_long = -19467.5264 Press = 814.1827 -Volume = 10789.0478 -SHAKE stats (type/ave/delta) on step 147000 - 2 1.09007 5.97226e-07 - 4 0.945061 0 - 5 1.00007 5.44772e-06 - 6 109.47 0.00048524 ----------------- Step 147000 ----- CPU = 400.0362 (sec) ---------------- -TotEng = -3400.4516 KinEng = 633.9127 Temp = 292.6577 -PotEng = -4034.3643 E_bond = 0.1293 E_angle = 3.8242 -E_dihed = 0.2593 E_impro = 0.0000 E_vdwl = 777.5712 -E_coul = 14651.7848 E_long = -19467.9331 Press = 39.4876 -Volume = 10853.0261 -SHAKE stats (type/ave/delta) on step 148000 - 2 1.08998 1.24115e-06 - 4 0.944979 0 - 5 0.999979 7.31678e-06 - 6 109.47 0.000618159 ----------------- Step 148000 ----- CPU = 402.6717 (sec) ---------------- -TotEng = -3351.8389 KinEng = 638.8544 Temp = 294.9391 -PotEng = -3990.6933 E_bond = 0.3459 E_angle = 2.6360 -E_dihed = 0.1900 E_impro = 0.0000 E_vdwl = 801.0882 -E_coul = 14672.6685 E_long = -19467.6219 Press = 818.4220 -Volume = 10848.4612 -SHAKE stats (type/ave/delta) on step 149000 - 2 1.09002 2.06912e-06 - 4 0.945016 0 - 5 1.00002 6.96177e-06 - 6 109.47 0.000648038 ----------------- Step 149000 ----- CPU = 405.3109 (sec) ---------------- -TotEng = -3284.3625 KinEng = 655.8788 Temp = 302.7987 -PotEng = -3940.2413 E_bond = 0.7887 E_angle = 3.0462 -E_dihed = 0.8382 E_impro = 0.0000 E_vdwl = 757.7753 -E_coul = 14765.1834 E_long = -19467.8731 Press = 381.8246 -Volume = 10920.3573 -SHAKE stats (type/ave/delta) on step 150000 - 2 1.08991 5.79569e-07 - 4 0.944923 0 - 5 0.999919 3.69051e-06 - 6 109.47 0.00037559 ----------------- Step 150000 ----- CPU = 407.9340 (sec) ---------------- -TotEng = -3383.8401 KinEng = 605.2900 Temp = 279.4435 -PotEng = -3989.1301 E_bond = 0.3301 E_angle = 4.7596 -E_dihed = 1.5049 E_impro = 0.0000 E_vdwl = 787.1663 -E_coul = 14679.3194 E_long = -19462.2103 Press = 342.6851 -Volume = 11006.7192 -SHAKE stats (type/ave/delta) on step 151000 - 2 1.09008 1.24457e-06 - 4 0.945067 0 - 5 1.00007 9.64418e-06 - 6 109.47 0.000680386 ----------------- Step 151000 ----- CPU = 410.5489 (sec) ---------------- -TotEng = -3347.2214 KinEng = 621.9024 Temp = 287.1129 -PotEng = -3969.1239 E_bond = 0.0257 E_angle = 5.5078 -E_dihed = 0.0323 E_impro = 0.0000 E_vdwl = 795.3123 -E_coul = 14696.2279 E_long = -19466.2299 Press = 748.8950 -Volume = 10980.6894 -SHAKE stats (type/ave/delta) on step 152000 - 2 1.0901 1.05048e-05 - 4 0.945084 0 - 5 1.0001 2.10799e-05 - 6 109.47 0.00134894 ----------------- Step 152000 ----- CPU = 413.1481 (sec) ---------------- -TotEng = -3331.6633 KinEng = 633.3104 Temp = 292.3796 -PotEng = -3964.9738 E_bond = 0.6627 E_angle = 2.8360 -E_dihed = 0.5619 E_impro = 0.0000 E_vdwl = 783.1411 -E_coul = 14714.7547 E_long = -19466.9301 Press = 408.7655 -Volume = 11080.5285 -SHAKE stats (type/ave/delta) on step 153000 - 2 1.09007 1.1142e-06 - 4 0.945057 0 - 5 1.00006 7.82388e-06 - 6 109.47 0.000591738 ----------------- Step 153000 ----- CPU = 415.8201 (sec) ---------------- -TotEng = -3324.9614 KinEng = 635.3640 Temp = 293.3277 -PotEng = -3960.3255 E_bond = 0.0646 E_angle = 4.5448 -E_dihed = 0.1132 E_impro = 0.0000 E_vdwl = 749.8125 -E_coul = 14750.0399 E_long = -19464.9004 Press = -277.9092 -Volume = 11165.3264 -SHAKE stats (type/ave/delta) on step 154000 - 2 1.08989 2.18074e-06 - 4 0.944903 0 - 5 0.999899 7.52339e-06 - 6 109.47 0.000750695 ----------------- Step 154000 ----- CPU = 418.4196 (sec) ---------------- -TotEng = -3398.7814 KinEng = 614.7416 Temp = 283.8070 -PotEng = -4013.5230 E_bond = 0.5768 E_angle = 1.7789 -E_dihed = 0.8205 E_impro = 0.0000 E_vdwl = 823.0194 -E_coul = 14627.5243 E_long = -19467.2428 Press = 1062.5784 -Volume = 10804.4388 -SHAKE stats (type/ave/delta) on step 155000 - 2 1.09006 4.24218e-06 - 4 0.945049 0 - 5 1.00005 1.17547e-05 - 6 109.47 0.00155381 ----------------- Step 155000 ----- CPU = 421.0745 (sec) ---------------- -TotEng = -3333.2752 KinEng = 629.4450 Temp = 290.5951 -PotEng = -3962.7202 E_bond = 0.9678 E_angle = 6.5539 -E_dihed = 0.0933 E_impro = 0.0000 E_vdwl = 800.8601 -E_coul = 14694.4592 E_long = -19465.6546 Press = 941.4387 -Volume = 11106.1334 -SHAKE stats (type/ave/delta) on step 156000 - 2 1.09001 7.69808e-07 - 4 0.945006 0 - 5 1.00001 7.30657e-06 - 6 109.47 0.000567761 ----------------- Step 156000 ----- CPU = 423.7192 (sec) ---------------- -TotEng = -3315.7806 KinEng = 639.5218 Temp = 295.2472 -PotEng = -3955.3024 E_bond = 1.1646 E_angle = 2.2351 -E_dihed = 0.2297 E_impro = 0.0000 E_vdwl = 730.0661 -E_coul = 14777.4718 E_long = -19466.4697 Press = -507.9674 -Volume = 10922.2932 -SHAKE stats (type/ave/delta) on step 157000 - 2 1.08991 9.14549e-07 - 4 0.944922 0 - 5 0.999919 8.66146e-06 - 6 109.47 0.00068768 ----------------- Step 157000 ----- CPU = 426.3379 (sec) ---------------- -TotEng = -3377.8995 KinEng = 636.9329 Temp = 294.0520 -PotEng = -4014.8324 E_bond = 0.7331 E_angle = 3.5199 -E_dihed = 0.3414 E_impro = 0.0000 E_vdwl = 819.9510 -E_coul = 14628.1289 E_long = -19467.5068 Press = 1000.3256 -Volume = 11066.3129 -SHAKE stats (type/ave/delta) on step 158000 - 2 1.09005 9.17854e-07 - 4 0.945043 0 - 5 1.00005 6.11804e-06 - 6 109.47 0.000500877 ----------------- Step 158000 ----- CPU = 428.9547 (sec) ---------------- -TotEng = -3344.4440 KinEng = 636.0057 Temp = 293.6239 -PotEng = -3980.4497 E_bond = 0.0303 E_angle = 4.6599 -E_dihed = 0.5569 E_impro = 0.0000 E_vdwl = 793.4546 -E_coul = 14690.9089 E_long = -19470.0603 Press = 751.4277 -Volume = 10973.7789 -SHAKE stats (type/ave/delta) on step 159000 - 2 1.08987 6.97527e-07 - 4 0.944884 0 - 5 0.99988 7.03581e-06 - 6 109.47 0.000545737 ----------------- Step 159000 ----- CPU = 431.5264 (sec) ---------------- -TotEng = -3277.5717 KinEng = 649.7750 Temp = 299.9808 -PotEng = -3927.3467 E_bond = 0.4770 E_angle = 3.5075 -E_dihed = 0.2010 E_impro = 0.0000 E_vdwl = 703.7501 -E_coul = 14831.1662 E_long = -19466.4485 Press = -684.9851 -Volume = 11110.9804 -SHAKE stats (type/ave/delta) on step 160000 - 2 1.08989 3.35715e-06 - 4 0.944901 0 - 5 0.999896 1.96688e-05 - 6 109.47 0.00101077 ----------------- Step 160000 ----- CPU = 434.3612 (sec) ---------------- -TotEng = -3352.5814 KinEng = 672.9155 Temp = 310.6640 -PotEng = -4025.4969 E_bond = 0.6118 E_angle = 2.4114 -E_dihed = 1.0319 E_impro = 0.0000 E_vdwl = 778.2143 -E_coul = 14660.8600 E_long = -19468.6264 Press = 112.5546 -Volume = 10936.7599 -SHAKE stats (type/ave/delta) on step 161000 - 2 1.08991 8.59166e-07 - 4 0.944922 0 - 5 0.999919 5.53085e-06 - 6 109.47 0.00044043 ----------------- Step 161000 ----- CPU = 436.9500 (sec) ---------------- -TotEng = -3334.5253 KinEng = 638.0220 Temp = 294.5548 -PotEng = -3972.5474 E_bond = 0.6785 E_angle = 2.0565 -E_dihed = 0.3054 E_impro = 0.0000 E_vdwl = 718.4459 -E_coul = 14774.2575 E_long = -19468.2912 Press = -744.1864 -Volume = 10970.8341 -SHAKE stats (type/ave/delta) on step 162000 - 2 1.08991 1.16442e-06 - 4 0.944921 0 - 5 0.999918 7.05557e-06 - 6 109.47 0.000610141 ----------------- Step 162000 ----- CPU = 439.5090 (sec) ---------------- -TotEng = -3394.9141 KinEng = 649.2346 Temp = 299.7313 -PotEng = -4044.1488 E_bond = 0.5699 E_angle = 3.6824 -E_dihed = 0.5932 E_impro = 0.0000 E_vdwl = 835.6613 -E_coul = 14582.6431 E_long = -19467.2986 Press = 1193.9232 -Volume = 10713.4502 -SHAKE stats (type/ave/delta) on step 163000 - 2 1.0901 3.2733e-06 - 4 0.945087 0 - 5 1.00009 7.99668e-06 - 6 109.47 0.000782618 ----------------- Step 163000 ----- CPU = 442.0996 (sec) ---------------- -TotEng = -3366.4453 KinEng = 658.6842 Temp = 304.0939 -PotEng = -4025.1295 E_bond = 1.7434 E_angle = 3.3284 -E_dihed = 1.0634 E_impro = 0.0000 E_vdwl = 740.0737 -E_coul = 14696.0041 E_long = -19467.3424 Press = -358.2293 -Volume = 10834.6854 -SHAKE stats (type/ave/delta) on step 164000 - 2 1.09009 1.28295e-06 - 4 0.945082 0 - 5 1.00009 8.31422e-06 - 6 109.47 0.000703444 ----------------- Step 164000 ----- CPU = 444.7043 (sec) ---------------- -TotEng = -3343.8594 KinEng = 643.6519 Temp = 297.1539 -PotEng = -3987.5112 E_bond = 1.6216 E_angle = 5.5031 -E_dihed = 1.0227 E_impro = 0.0000 E_vdwl = 685.5941 -E_coul = 14785.6050 E_long = -19466.8578 Press = -1979.0551 -Volume = 11148.5500 -SHAKE stats (type/ave/delta) on step 165000 - 2 1.08996 2.71435e-07 - 4 0.944965 0 - 5 0.999963 3.91681e-06 - 6 109.47 0.000366358 ----------------- Step 165000 ----- CPU = 447.2721 (sec) ---------------- -TotEng = -3361.6933 KinEng = 627.8732 Temp = 289.8694 -PotEng = -3989.5664 E_bond = 0.6715 E_angle = 4.8929 -E_dihed = 0.3694 E_impro = 0.0000 E_vdwl = 800.4957 -E_coul = 14675.0523 E_long = -19471.0482 Press = 912.7221 -Volume = 10949.2036 -SHAKE stats (type/ave/delta) on step 166000 - 2 1.08995 3.02519e-07 - 4 0.944955 0 - 5 0.999953 4.86369e-06 - 6 109.47 0.000378002 ----------------- Step 166000 ----- CPU = 449.8791 (sec) ---------------- -TotEng = -3371.1606 KinEng = 628.8206 Temp = 290.3068 -PotEng = -3999.9812 E_bond = 0.0611 E_angle = 4.6073 -E_dihed = 1.1143 E_impro = 0.0000 E_vdwl = 736.0958 -E_coul = 14727.1374 E_long = -19468.9972 Press = -807.9682 -Volume = 11077.1712 -SHAKE stats (type/ave/delta) on step 167000 - 2 1.08997 3.35018e-07 - 4 0.944971 0 - 5 0.99997 4.43229e-06 - 6 109.47 0.000380947 ----------------- Step 167000 ----- CPU = 452.4697 (sec) ---------------- -TotEng = -3355.0452 KinEng = 634.2988 Temp = 292.8359 -PotEng = -3989.3440 E_bond = 1.1827 E_angle = 4.5638 -E_dihed = 0.9274 E_impro = 0.0000 E_vdwl = 750.7536 -E_coul = 14721.3084 E_long = -19468.0798 Press = 22.4121 -Volume = 10811.4120 -SHAKE stats (type/ave/delta) on step 168000 - 2 1.09004 7.56756e-08 - 4 0.945035 0 - 5 1.00004 4.0842e-06 - 6 109.47 0.000365758 ----------------- Step 168000 ----- CPU = 455.0521 (sec) ---------------- -TotEng = -3395.1164 KinEng = 656.3020 Temp = 302.9941 -PotEng = -4051.4184 E_bond = 0.8173 E_angle = 6.7775 -E_dihed = 0.4888 E_impro = 0.0000 E_vdwl = 781.1169 -E_coul = 14629.2477 E_long = -19469.8665 Press = -350.9503 -Volume = 10917.2481 -SHAKE stats (type/ave/delta) on step 169000 - 2 1.09006 1.97689e-06 - 4 0.945057 0 - 5 1.00006 6.61546e-06 - 6 109.47 0.000585321 ----------------- Step 169000 ----- CPU = 457.6615 (sec) ---------------- -TotEng = -3348.7838 KinEng = 673.5730 Temp = 310.9676 -PotEng = -4022.3569 E_bond = 0.5188 E_angle = 4.9250 -E_dihed = 1.0086 E_impro = 0.0000 E_vdwl = 748.0401 -E_coul = 14691.2128 E_long = -19468.0622 Press = -448.2288 -Volume = 11005.8634 -SHAKE stats (type/ave/delta) on step 170000 - 2 1.09008 8.05806e-06 - 4 0.94507 0 - 5 1.00007 1.12227e-05 - 6 109.47 0.00107723 ----------------- Step 170000 ----- CPU = 460.2211 (sec) ---------------- -TotEng = -3330.9472 KinEng = 668.9302 Temp = 308.8242 -PotEng = -3999.8774 E_bond = 0.5479 E_angle = 6.4377 -E_dihed = 1.3334 E_impro = 0.0000 E_vdwl = 723.1688 -E_coul = 14734.9501 E_long = -19466.3154 Press = -1353.2387 -Volume = 11247.9325 -SHAKE stats (type/ave/delta) on step 171000 - 2 1.09008 1.31819e-06 - 4 0.945068 0 - 5 1.00007 3.63718e-06 - 6 109.47 0.000468383 ----------------- Step 171000 ----- CPU = 462.9263 (sec) ---------------- -TotEng = -3368.1139 KinEng = 630.3634 Temp = 291.0191 -PotEng = -3998.4772 E_bond = 0.4419 E_angle = 7.0811 -E_dihed = 0.3819 E_impro = 0.0000 E_vdwl = 807.8433 -E_coul = 14652.3270 E_long = -19466.5524 Press = 853.8223 -Volume = 10886.4744 -SHAKE stats (type/ave/delta) on step 172000 - 2 1.08998 4.82368e-07 - 4 0.944986 0 - 5 0.999987 4.4605e-06 - 6 109.47 0.000412466 ----------------- Step 172000 ----- CPU = 465.7232 (sec) ---------------- -TotEng = -3370.5126 KinEng = 621.2147 Temp = 286.7954 -PotEng = -3991.7273 E_bond = 0.6522 E_angle = 5.2413 -E_dihed = 0.9159 E_impro = 0.0000 E_vdwl = 755.0616 -E_coul = 14710.9986 E_long = -19464.5970 Press = -720.5764 -Volume = 11075.7161 -SHAKE stats (type/ave/delta) on step 173000 - 2 1.08998 3.50172e-07 - 4 0.944983 0 - 5 0.999982 4.85204e-06 - 6 109.47 0.000435205 ----------------- Step 173000 ----- CPU = 468.4712 (sec) ---------------- -TotEng = -3357.9758 KinEng = 637.8831 Temp = 294.4907 -PotEng = -3995.8589 E_bond = 0.4427 E_angle = 7.6093 -E_dihed = 1.3633 E_impro = 0.0000 E_vdwl = 805.8437 -E_coul = 14658.1683 E_long = -19469.2862 Press = 619.4223 -Volume = 11079.9728 -SHAKE stats (type/ave/delta) on step 174000 - 2 1.09005 5.44819e-06 - 4 0.945044 0 - 5 1.00005 9.85346e-06 - 6 109.47 0.0010422 ----------------- Step 174000 ----- CPU = 471.1766 (sec) ---------------- -TotEng = -3387.5918 KinEng = 644.8088 Temp = 297.6880 -PotEng = -4032.4006 E_bond = 0.2005 E_angle = 1.9634 -E_dihed = 0.2617 E_impro = 0.0000 E_vdwl = 737.7401 -E_coul = 14695.6870 E_long = -19468.2532 Press = -900.2342 -Volume = 10997.5873 -SHAKE stats (type/ave/delta) on step 175000 - 2 1.08996 2.10427e-06 - 4 0.944968 0 - 5 0.999968 7.29538e-06 - 6 109.47 0.000542703 ----------------- Step 175000 ----- CPU = 473.8916 (sec) ---------------- -TotEng = -3369.3254 KinEng = 630.3327 Temp = 291.0049 -PotEng = -3999.6581 E_bond = 0.0366 E_angle = 5.8899 -E_dihed = 2.7434 E_impro = 0.0000 E_vdwl = 807.9292 -E_coul = 14650.4284 E_long = -19466.6857 Press = 705.3009 -Volume = 10984.4979 -SHAKE stats (type/ave/delta) on step 176000 - 2 1.08981 3.91928e-07 - 4 0.944837 0 - 5 0.999828 3.75324e-06 - 6 109.47 0.000382352 ----------------- Step 176000 ----- CPU = 476.6482 (sec) ---------------- -TotEng = -3306.9013 KinEng = 651.4411 Temp = 300.7500 -PotEng = -3958.3424 E_bond = 0.3759 E_angle = 4.5923 -E_dihed = 0.7095 E_impro = 0.0000 E_vdwl = 778.9882 -E_coul = 14724.9603 E_long = -19467.9686 Press = 323.6854 -Volume = 11097.3959 -SHAKE stats (type/ave/delta) on step 177000 - 2 1.09002 1.14131e-06 - 4 0.945018 0 - 5 1.00002 6.02642e-06 - 6 109.47 0.000661599 ----------------- Step 177000 ----- CPU = 479.4206 (sec) ---------------- -TotEng = -3287.2102 KinEng = 658.5424 Temp = 304.0284 -PotEng = -3945.7525 E_bond = 1.8284 E_angle = 3.6414 -E_dihed = 0.0923 E_impro = 0.0000 E_vdwl = 797.4843 -E_coul = 14719.6776 E_long = -19468.4766 Press = 913.4211 -Volume = 11139.2792 -SHAKE stats (type/ave/delta) on step 178000 - 2 1.09006 2.29879e-06 - 4 0.945052 0 - 5 1.00006 7.94628e-06 - 6 109.47 0.000953023 ----------------- Step 178000 ----- CPU = 482.1972 (sec) ---------------- -TotEng = -3371.0131 KinEng = 637.5123 Temp = 294.3195 -PotEng = -4008.5254 E_bond = 0.2498 E_angle = 5.3079 -E_dihed = 0.0362 E_impro = 0.0000 E_vdwl = 799.5352 -E_coul = 14650.6038 E_long = -19464.2582 Press = 278.2771 -Volume = 11139.2014 -SHAKE stats (type/ave/delta) on step 179000 - 2 1.08997 2.08049e-06 - 4 0.944976 0 - 5 0.999975 1.01886e-05 - 6 109.47 0.00092991 ----------------- Step 179000 ----- CPU = 484.8945 (sec) ---------------- -TotEng = -3352.4448 KinEng = 651.3476 Temp = 300.7068 -PotEng = -4003.7924 E_bond = 0.9277 E_angle = 2.8799 -E_dihed = 1.0022 E_impro = 0.0000 E_vdwl = 793.9468 -E_coul = 14662.5712 E_long = -19465.1202 Press = 527.9295 -Volume = 10782.7750 -SHAKE stats (type/ave/delta) on step 180000 - 2 1.09009 5.78698e-07 - 4 0.945078 0 - 5 1.00008 4.58279e-06 - 6 109.47 0.00046825 ----------------- Step 180000 ----- CPU = 487.6166 (sec) ---------------- -TotEng = -3359.6161 KinEng = 638.8152 Temp = 294.9210 -PotEng = -3998.4313 E_bond = 1.6234 E_angle = 4.2536 -E_dihed = 0.0644 E_impro = 0.0000 E_vdwl = 763.2143 -E_coul = 14700.4544 E_long = -19468.0414 Press = -12.1727 -Volume = 10898.2342 -SHAKE stats (type/ave/delta) on step 181000 - 2 1.09012 3.93674e-07 - 4 0.945108 0 - 5 1.00012 4.27272e-06 - 6 109.47 0.000406433 ----------------- Step 181000 ----- CPU = 490.3822 (sec) ---------------- -TotEng = -3316.6627 KinEng = 668.3666 Temp = 308.5639 -PotEng = -3985.0293 E_bond = 0.5758 E_angle = 3.7053 -E_dihed = 1.3990 E_impro = 0.0000 E_vdwl = 772.1002 -E_coul = 14706.9627 E_long = -19469.7723 Press = 483.0047 -Volume = 10785.5671 -SHAKE stats (type/ave/delta) on step 182000 - 2 1.09002 5.50921e-07 - 4 0.945019 0 - 5 1.00002 4.93425e-06 - 6 109.47 0.000375438 ----------------- Step 182000 ----- CPU = 493.1194 (sec) ---------------- -TotEng = -3323.1182 KinEng = 667.4383 Temp = 308.1354 -PotEng = -3990.5565 E_bond = 0.5546 E_angle = 4.5788 -E_dihed = 0.3153 E_impro = 0.0000 E_vdwl = 780.3800 -E_coul = 14693.0325 E_long = -19469.4176 Press = 599.6151 -Volume = 10738.4155 -SHAKE stats (type/ave/delta) on step 183000 - 2 1.08987 1.62348e-06 - 4 0.944888 0 - 5 0.999881 1.10391e-05 - 6 109.47 0.000769253 ----------------- Step 183000 ----- CPU = 495.9197 (sec) ---------------- -TotEng = -3327.1363 KinEng = 654.3763 Temp = 302.1051 -PotEng = -3981.5126 E_bond = 0.8074 E_angle = 5.1172 -E_dihed = 0.1519 E_impro = 0.0000 E_vdwl = 787.3785 -E_coul = 14690.4521 E_long = -19465.4197 Press = 497.9520 -Volume = 11090.1227 -SHAKE stats (type/ave/delta) on step 184000 - 2 1.08999 1.21682e-06 - 4 0.944992 0 - 5 0.999992 6.49871e-06 - 6 109.47 0.000583317 ----------------- Step 184000 ----- CPU = 498.6955 (sec) ---------------- -TotEng = -3363.0121 KinEng = 679.7408 Temp = 313.8151 -PotEng = -4042.7529 E_bond = 0.1823 E_angle = 3.9500 -E_dihed = 1.1600 E_impro = 0.0000 E_vdwl = 790.0513 -E_coul = 14630.1418 E_long = -19468.2383 Press = 83.7173 -Volume = 11048.2247 -SHAKE stats (type/ave/delta) on step 185000 - 2 1.08995 3.04098e-06 - 4 0.944954 0 - 5 0.999953 9.00507e-06 - 6 109.47 0.000928568 ----------------- Step 185000 ----- CPU = 501.2562 (sec) ---------------- -TotEng = -3370.6097 KinEng = 635.3102 Temp = 293.3029 -PotEng = -4005.9199 E_bond = 0.8065 E_angle = 1.8021 -E_dihed = 1.2224 E_impro = 0.0000 E_vdwl = 787.4327 -E_coul = 14669.3492 E_long = -19466.5329 Press = 620.9410 -Volume = 10900.8974 -SHAKE stats (type/ave/delta) on step 186000 - 2 1.09009 1.80505e-06 - 4 0.945077 0 - 5 1.00009 7.07594e-06 - 6 109.47 0.000569213 ----------------- Step 186000 ----- CPU = 503.8107 (sec) ---------------- -TotEng = -3340.7476 KinEng = 645.3232 Temp = 297.9255 -PotEng = -3986.0708 E_bond = 1.8147 E_angle = 4.1740 -E_dihed = 0.1949 E_impro = 0.0000 E_vdwl = 781.9817 -E_coul = 14692.2288 E_long = -19466.4649 Press = 92.1714 -Volume = 10981.4691 -SHAKE stats (type/ave/delta) on step 187000 - 2 1.09 6.50212e-06 - 4 0.945003 0 - 5 1 1.73553e-05 - 6 109.47 0.00171061 ----------------- Step 187000 ----- CPU = 506.3790 (sec) ---------------- -TotEng = -3351.8642 KinEng = 669.4843 Temp = 309.0800 -PotEng = -4021.3485 E_bond = 0.4434 E_angle = 3.9580 -E_dihed = 0.4699 E_impro = 0.0000 E_vdwl = 754.1880 -E_coul = 14687.5455 E_long = -19467.9534 Press = -486.3771 -Volume = 11104.0138 -SHAKE stats (type/ave/delta) on step 188000 - 2 1.08995 2.23564e-06 - 4 0.944955 0 - 5 0.999954 5.82241e-06 - 6 109.47 0.000498712 ----------------- Step 188000 ----- CPU = 509.0169 (sec) ---------------- -TotEng = -3340.2278 KinEng = 656.8189 Temp = 303.2328 -PotEng = -3997.0467 E_bond = 0.0867 E_angle = 3.4669 -E_dihed = 0.3518 E_impro = 0.0000 E_vdwl = 736.6889 -E_coul = 14731.4378 E_long = -19469.0788 Press = -753.2866 -Volume = 11067.1700 -SHAKE stats (type/ave/delta) on step 189000 - 2 1.09002 9.70211e-07 - 4 0.945017 0 - 5 1.00002 4.45178e-06 - 6 109.47 0.000476598 ----------------- Step 189000 ----- CPU = 511.6445 (sec) ---------------- -TotEng = -3399.8007 KinEng = 647.4445 Temp = 298.9049 -PotEng = -4047.2452 E_bond = 0.1897 E_angle = 4.8712 -E_dihed = 0.3938 E_impro = 0.0000 E_vdwl = 747.8475 -E_coul = 14668.4340 E_long = -19468.9814 Press = -511.3856 -Volume = 10760.7149 -SHAKE stats (type/ave/delta) on step 190000 - 2 1.08997 3.93408e-07 - 4 0.944972 0 - 5 0.999971 4.73714e-06 - 6 109.47 0.000391916 ----------------- Step 190000 ----- CPU = 514.2642 (sec) ---------------- -TotEng = -3352.1398 KinEng = 612.0349 Temp = 282.5574 -PotEng = -3964.1747 E_bond = 0.1352 E_angle = 3.4566 -E_dihed = 0.1413 E_impro = 0.0000 E_vdwl = 761.4965 -E_coul = 14740.3650 E_long = -19469.7694 Press = 278.9532 -Volume = 10828.6986 -SHAKE stats (type/ave/delta) on step 191000 - 2 1.08999 1.48537e-06 - 4 0.944989 0 - 5 0.999989 4.80323e-06 - 6 109.47 0.000375708 ----------------- Step 191000 ----- CPU = 516.9010 (sec) ---------------- -TotEng = -3287.8264 KinEng = 691.0689 Temp = 319.0449 -PotEng = -3978.8953 E_bond = 0.4637 E_angle = 3.0558 -E_dihed = 2.4047 E_impro = 0.0000 E_vdwl = 779.9782 -E_coul = 14698.6750 E_long = -19463.4728 Press = 604.9507 -Volume = 10908.5669 -SHAKE stats (type/ave/delta) on step 192000 - 2 1.09 1.15686e-06 - 4 0.945001 0 - 5 1 6.90693e-06 - 6 109.47 0.000655293 ----------------- Step 192000 ----- CPU = 519.5537 (sec) ---------------- -TotEng = -3380.1855 KinEng = 626.0736 Temp = 289.0386 -PotEng = -4006.2591 E_bond = 1.0730 E_angle = 3.2569 -E_dihed = 1.2277 E_impro = 0.0000 E_vdwl = 744.5572 -E_coul = 14711.6221 E_long = -19467.9960 Press = -965.9761 -Volume = 11064.8599 -SHAKE stats (type/ave/delta) on step 193000 - 2 1.08999 9.14393e-07 - 4 0.944991 0 - 5 0.999991 5.33625e-06 - 6 109.47 0.000471685 ----------------- Step 193000 ----- CPU = 522.1376 (sec) ---------------- -TotEng = -3326.6986 KinEng = 658.7854 Temp = 304.1406 -PotEng = -3985.4840 E_bond = 0.5943 E_angle = 3.2995 -E_dihed = 0.1497 E_impro = 0.0000 E_vdwl = 728.1501 -E_coul = 14751.0049 E_long = -19468.6825 Press = -445.8709 -Volume = 10863.8903 -SHAKE stats (type/ave/delta) on step 194000 - 2 1.09003 2.90293e-07 - 4 0.945026 8.88178e-16 - 5 1.00003 3.55452e-06 - 6 109.47 0.000359772 ----------------- Step 194000 ----- CPU = 524.6985 (sec) ---------------- -TotEng = -3296.6211 KinEng = 644.5407 Temp = 297.5643 -PotEng = -3941.1618 E_bond = 1.3572 E_angle = 6.0486 -E_dihed = 0.2236 E_impro = 0.0000 E_vdwl = 722.1996 -E_coul = 14797.7771 E_long = -19468.7678 Press = -805.3909 -Volume = 10990.0846 -SHAKE stats (type/ave/delta) on step 195000 - 2 1.08999 7.79673e-06 - 4 0.944994 1.11022e-15 - 5 0.999995 9.62799e-06 - 6 109.47 0.00138031 ----------------- Step 195000 ----- CPU = 527.4014 (sec) ---------------- -TotEng = -3295.3684 KinEng = 671.7202 Temp = 310.1122 -PotEng = -3967.0886 E_bond = 0.2136 E_angle = 5.7340 -E_dihed = 0.7120 E_impro = 0.0000 E_vdwl = 755.4655 -E_coul = 14737.8900 E_long = -19467.1037 Press = 427.5999 -Volume = 10792.8869 -SHAKE stats (type/ave/delta) on step 196000 - 2 1.08997 2.92503e-07 - 4 0.944978 0 - 5 0.999978 4.21251e-06 - 6 109.47 0.000425553 ----------------- Step 196000 ----- CPU = 530.0856 (sec) ---------------- -TotEng = -3330.3788 KinEng = 633.8492 Temp = 292.6284 -PotEng = -3964.2281 E_bond = 0.0138 E_angle = 5.7193 -E_dihed = 0.1116 E_impro = 0.0000 E_vdwl = 759.3937 -E_coul = 14737.9173 E_long = -19467.3837 Press = 291.4282 -Volume = 10868.5553 -SHAKE stats (type/ave/delta) on step 197000 - 2 1.08993 1.74008e-06 - 4 0.944936 4.44089e-16 - 5 0.999933 6.11847e-06 - 6 109.47 0.00058512 ----------------- Step 197000 ----- CPU = 532.6158 (sec) ---------------- -TotEng = -3349.5188 KinEng = 667.8858 Temp = 308.3420 -PotEng = -4017.4046 E_bond = 0.1091 E_angle = 3.9496 -E_dihed = 1.4112 E_impro = 0.0000 E_vdwl = 765.0366 -E_coul = 14680.7549 E_long = -19468.6661 Press = -187.6319 -Volume = 10913.1175 -SHAKE stats (type/ave/delta) on step 198000 - 2 1.09011 3.20793e-06 - 4 0.945098 0 - 5 1.0001 7.5559e-06 - 6 109.47 0.000584845 ----------------- Step 198000 ----- CPU = 535.1923 (sec) ---------------- -TotEng = -3388.1982 KinEng = 638.9168 Temp = 294.9679 -PotEng = -4027.1150 E_bond = 0.4803 E_angle = 3.7784 -E_dihed = 0.9069 E_impro = 0.0000 E_vdwl = 781.8275 -E_coul = 14651.5792 E_long = -19465.6874 Press = -110.1877 -Volume = 10977.0119 -SHAKE stats (type/ave/delta) on step 199000 - 2 1.08996 1.38947e-06 - 4 0.944963 0 - 5 0.999963 6.9237e-06 - 6 109.47 0.000600577 ----------------- Step 199000 ----- CPU = 537.7683 (sec) ---------------- -TotEng = -3324.0719 KinEng = 671.8436 Temp = 310.1692 -PotEng = -3995.9155 E_bond = 1.3414 E_angle = 2.8567 -E_dihed = 0.0780 E_impro = 0.0000 E_vdwl = 749.6426 -E_coul = 14716.9307 E_long = -19466.7650 Press = -100.2795 -Volume = 10995.5636 -SHAKE stats (type/ave/delta) on step 200000 - 2 1.09012 2.45647e-06 - 4 0.9451 0 - 5 1.00011 5.95714e-06 - 6 109.47 0.000702212 ----------------- Step 200000 ----- CPU = 540.3052 (sec) ---------------- -TotEng = -3301.2766 KinEng = 660.4171 Temp = 304.8939 -PotEng = -3961.6937 E_bond = 0.5171 E_angle = 2.4239 -E_dihed = 0.6752 E_impro = 0.0000 E_vdwl = 765.2388 -E_coul = 14737.2100 E_long = -19467.7587 Press = 77.0552 -Volume = 11162.9141 -SHAKE stats (type/ave/delta) on step 201000 - 2 1.08993 1.89992e-07 - 4 0.944939 1.22125e-15 - 5 0.999936 4.77878e-06 - 6 109.47 0.000384642 ----------------- Step 201000 ----- CPU = 542.8806 (sec) ---------------- -TotEng = -3325.4135 KinEng = 660.1922 Temp = 304.7901 -PotEng = -3985.6057 E_bond = 0.8368 E_angle = 4.6355 -E_dihed = 1.4061 E_impro = 0.0000 E_vdwl = 708.5240 -E_coul = 14767.5491 E_long = -19468.5571 Press = -1419.7356 -Volume = 11119.8425 -SHAKE stats (type/ave/delta) on step 202000 - 2 1.08995 6.08133e-07 - 4 0.944956 0 - 5 0.999955 5.02108e-06 - 6 109.47 0.000545433 ----------------- Step 202000 ----- CPU = 545.4875 (sec) ---------------- -TotEng = -3414.9763 KinEng = 599.5154 Temp = 276.7775 -PotEng = -4014.4917 E_bond = 0.2866 E_angle = 6.3552 -E_dihed = 0.7234 E_impro = 0.0000 E_vdwl = 771.3376 -E_coul = 14673.4594 E_long = -19466.6539 Press = -193.3142 -Volume = 10944.2681 -SHAKE stats (type/ave/delta) on step 203000 - 2 1.08986 1.19528e-06 - 4 0.944877 0 - 5 0.999872 5.188e-06 - 6 109.47 0.000453558 ----------------- Step 203000 ----- CPU = 548.1019 (sec) ---------------- -TotEng = -3383.6051 KinEng = 614.2715 Temp = 283.5899 -PotEng = -3997.8766 E_bond = 0.0328 E_angle = 4.6199 -E_dihed = 0.1368 E_impro = 0.0000 E_vdwl = 755.4775 -E_coul = 14710.3215 E_long = -19468.4650 Press = -489.1301 -Volume = 11169.2527 -SHAKE stats (type/ave/delta) on step 204000 - 2 1.09 5.02066e-07 - 4 0.944998 1.66533e-15 - 5 0.999999 5.04701e-06 - 6 109.47 0.000457224 ----------------- Step 204000 ----- CPU = 550.7077 (sec) ---------------- -TotEng = -3340.9796 KinEng = 665.8052 Temp = 307.3814 -PotEng = -4006.7848 E_bond = 0.1217 E_angle = 4.2936 -E_dihed = 0.1298 E_impro = 0.0000 E_vdwl = 759.4053 -E_coul = 14695.0222 E_long = -19465.7574 Press = -311.3645 -Volume = 10950.2978 -SHAKE stats (type/ave/delta) on step 205000 - 2 1.08999 7.36143e-07 - 4 0.94499 0 - 5 0.99999 5.36998e-06 - 6 109.47 0.00040172 ----------------- Step 205000 ----- CPU = 553.3378 (sec) ---------------- -TotEng = -3318.9274 KinEng = 683.7987 Temp = 315.6885 -PotEng = -4002.7261 E_bond = 0.3373 E_angle = 4.4262 -E_dihed = 0.3150 E_impro = 0.0000 E_vdwl = 731.1751 -E_coul = 14727.6764 E_long = -19466.6561 Press = -742.4814 -Volume = 10983.9439 -SHAKE stats (type/ave/delta) on step 206000 - 2 1.08995 9.78589e-08 - 4 0.944958 0 - 5 0.999956 4.01265e-06 - 6 109.47 0.000360185 ----------------- Step 206000 ----- CPU = 555.9615 (sec) ---------------- -TotEng = -3340.3151 KinEng = 676.3638 Temp = 312.2560 -PotEng = -4016.6789 E_bond = 0.0505 E_angle = 3.4225 -E_dihed = 0.8394 E_impro = 0.0000 E_vdwl = 773.9504 -E_coul = 14674.5250 E_long = -19469.4666 Press = 158.4170 -Volume = 10882.6932 -SHAKE stats (type/ave/delta) on step 207000 - 2 1.08987 1.30444e-06 - 4 0.944886 0 - 5 0.99988 8.4874e-06 - 6 109.47 0.000784171 ----------------- Step 207000 ----- CPU = 558.6760 (sec) ---------------- -TotEng = -3385.6268 KinEng = 667.3599 Temp = 308.0992 -PotEng = -4052.9866 E_bond = 0.0803 E_angle = 2.8023 -E_dihed = 0.0902 E_impro = 0.0000 E_vdwl = 782.0867 -E_coul = 14632.2204 E_long = -19470.2666 Press = -55.8022 -Volume = 10828.0432 -SHAKE stats (type/ave/delta) on step 208000 - 2 1.09022 4.78701e-07 - 4 0.945192 0 - 5 1.0002 4.68933e-06 - 6 109.47 0.000421555 ----------------- Step 208000 ----- CPU = 561.4038 (sec) ---------------- -TotEng = -3300.2228 KinEng = 663.7378 Temp = 306.4270 -PotEng = -3963.9606 E_bond = 1.0022 E_angle = 4.9517 -E_dihed = 0.7535 E_impro = 0.0000 E_vdwl = 744.4662 -E_coul = 14751.6489 E_long = -19466.7831 Press = -451.0670 -Volume = 11221.0643 -SHAKE stats (type/ave/delta) on step 209000 - 2 1.08998 1.67111e-06 - 4 0.944985 0 - 5 0.999985 5.43484e-06 - 6 109.47 0.000548126 ----------------- Step 209000 ----- CPU = 564.1892 (sec) ---------------- -TotEng = -3355.0104 KinEng = 674.1548 Temp = 311.2362 -PotEng = -4029.1652 E_bond = 0.0108 E_angle = 5.8620 -E_dihed = 0.2052 E_impro = 0.0000 E_vdwl = 742.8127 -E_coul = 14688.9822 E_long = -19467.0382 Press = -876.1161 -Volume = 11122.9451 -SHAKE stats (type/ave/delta) on step 210000 - 2 1.09005 2.6027e-06 - 4 0.945037 0 - 5 1.00004 8.90301e-06 - 6 109.47 0.00069641 ----------------- Step 210000 ----- CPU = 566.7904 (sec) ---------------- -TotEng = -3392.5047 KinEng = 662.4850 Temp = 305.8486 -PotEng = -4054.9897 E_bond = 0.4681 E_angle = 3.8991 -E_dihed = 0.6640 E_impro = 0.0000 E_vdwl = 794.3286 -E_coul = 14613.7045 E_long = -19468.0540 Press = 151.8181 -Volume = 10867.2638 -SHAKE stats (type/ave/delta) on step 211000 - 2 1.09001 3.26688e-06 - 4 0.945007 0 - 5 1.00001 1.11682e-05 - 6 109.47 0.000873083 ----------------- Step 211000 ----- CPU = 569.3469 (sec) ---------------- -TotEng = -3333.9689 KinEng = 617.6160 Temp = 285.1340 -PotEng = -3951.5848 E_bond = 0.3891 E_angle = 2.9628 -E_dihed = 2.2515 E_impro = 0.0000 E_vdwl = 744.6285 -E_coul = 14764.7593 E_long = -19466.5761 Press = -239.2894 -Volume = 11091.4866 -SHAKE stats (type/ave/delta) on step 212000 - 2 1.08991 2.00029e-06 - 4 0.944925 0 - 5 0.999921 5.21372e-06 - 6 109.47 0.000502033 ----------------- Step 212000 ----- CPU = 571.9107 (sec) ---------------- -TotEng = -3327.7270 KinEng = 640.0165 Temp = 295.4756 -PotEng = -3967.7435 E_bond = 0.0547 E_angle = 3.3604 -E_dihed = 1.2082 E_impro = 0.0000 E_vdwl = 747.8360 -E_coul = 14745.6621 E_long = -19465.8649 Press = -90.1140 -Volume = 10962.4210 -SHAKE stats (type/ave/delta) on step 213000 - 2 1.09 1.35404e-06 - 4 0.944997 0 - 5 0.999998 5.41965e-06 - 6 109.47 0.000474842 ----------------- Step 213000 ----- CPU = 574.5061 (sec) ---------------- -TotEng = -3372.5884 KinEng = 635.9294 Temp = 293.5887 -PotEng = -4008.5178 E_bond = 0.0320 E_angle = 4.4452 -E_dihed = 0.1545 E_impro = 0.0000 E_vdwl = 769.7395 -E_coul = 14684.5559 E_long = -19467.4450 Press = -43.8197 -Volume = 10795.5207 -SHAKE stats (type/ave/delta) on step 214000 - 2 1.09003 8.277e-07 - 4 0.945028 0 - 5 1.00003 6.97454e-06 - 6 109.47 0.00067898 ----------------- Step 214000 ----- CPU = 577.0929 (sec) ---------------- -TotEng = -3335.5077 KinEng = 631.0336 Temp = 291.3285 -PotEng = -3966.5413 E_bond = 1.0530 E_angle = 2.1259 -E_dihed = 1.8941 E_impro = 0.0000 E_vdwl = 719.2294 -E_coul = 14776.0898 E_long = -19466.9336 Press = -1027.2892 -Volume = 11063.1561 -SHAKE stats (type/ave/delta) on step 215000 - 2 1.08995 3.09374e-06 - 4 0.944953 0 - 5 0.999953 1.47687e-05 - 6 109.47 0.00118314 ----------------- Step 215000 ----- CPU = 579.6211 (sec) ---------------- -TotEng = -3391.7045 KinEng = 628.0303 Temp = 289.9420 -PotEng = -4019.7349 E_bond = 0.3162 E_angle = 3.6984 -E_dihed = 0.8990 E_impro = 0.0000 E_vdwl = 799.6206 -E_coul = 14642.2320 E_long = -19466.5010 Press = 678.0803 -Volume = 10876.6034 -SHAKE stats (type/ave/delta) on step 216000 - 2 1.09003 3.63907e-06 - 4 0.945029 0 - 5 1.00003 6.72335e-06 - 6 109.47 0.000587571 ----------------- Step 216000 ----- CPU = 582.2553 (sec) ---------------- -TotEng = -3360.6418 KinEng = 658.4893 Temp = 304.0039 -PotEng = -4019.1311 E_bond = 0.2866 E_angle = 2.9542 -E_dihed = 0.3711 E_impro = 0.0000 E_vdwl = 792.9854 -E_coul = 14652.0647 E_long = -19467.7931 Press = 667.1445 -Volume = 10738.2135 -SHAKE stats (type/ave/delta) on step 217000 - 2 1.08999 2.62442e-06 - 4 0.944996 0 - 5 0.999988 1.13634e-05 - 6 109.47 0.000956814 ----------------- Step 217000 ----- CPU = 584.9120 (sec) ---------------- -TotEng = -3289.5984 KinEng = 668.5429 Temp = 308.6454 -PotEng = -3958.1413 E_bond = 0.7109 E_angle = 3.5370 -E_dihed = 1.3235 E_impro = 0.0000 E_vdwl = 803.2187 -E_coul = 14695.6964 E_long = -19462.6278 Press = 1459.1622 -Volume = 10756.0685 -SHAKE stats (type/ave/delta) on step 218000 - 2 1.0899 3.10678e-07 - 4 0.944915 0 - 5 0.999911 4.53013e-06 - 6 109.47 0.000383825 ----------------- Step 218000 ----- CPU = 587.5041 (sec) ---------------- -TotEng = -3327.8408 KinEng = 668.6075 Temp = 308.6752 -PotEng = -3996.4483 E_bond = 0.5970 E_angle = 5.1698 -E_dihed = 1.9458 E_impro = 0.0000 E_vdwl = 762.6979 -E_coul = 14698.9966 E_long = -19465.8554 Press = -307.5346 -Volume = 11059.1611 -SHAKE stats (type/ave/delta) on step 219000 - 2 1.09001 1.7043e-07 - 4 0.945009 0 - 5 1.00001 6.54797e-06 - 6 109.47 0.000439674 ----------------- Step 219000 ----- CPU = 590.0600 (sec) ---------------- -TotEng = -3328.0471 KinEng = 665.0211 Temp = 307.0194 -PotEng = -3993.0681 E_bond = 0.8838 E_angle = 3.2472 -E_dihed = 2.5755 E_impro = 0.0000 E_vdwl = 768.6676 -E_coul = 14698.6956 E_long = -19467.1378 Press = -11.6029 -Volume = 11130.4433 -SHAKE stats (type/ave/delta) on step 220000 - 2 1.08997 2.47285e-06 - 4 0.944976 0 - 5 0.999976 8.229e-06 - 6 109.47 0.000681989 ----------------- Step 220000 ----- CPU = 592.6618 (sec) ---------------- -TotEng = -3251.4202 KinEng = 662.4564 Temp = 305.8354 -PotEng = -3913.8766 E_bond = 0.2420 E_angle = 4.4942 -E_dihed = 0.4594 E_impro = 0.0000 E_vdwl = 744.0358 -E_coul = 14805.6422 E_long = -19468.7501 Press = -64.4136 -Volume = 11288.4436 -SHAKE stats (type/ave/delta) on step 221000 - 2 1.09002 8.31272e-07 - 4 0.945015 0 - 5 1.00002 4.66699e-06 - 6 109.47 0.000569755 ----------------- Step 221000 ----- CPU = 595.3370 (sec) ---------------- -TotEng = -3340.0109 KinEng = 631.6552 Temp = 291.6154 -PotEng = -3971.6661 E_bond = 0.4817 E_angle = 4.0235 -E_dihed = 0.1882 E_impro = 0.0000 E_vdwl = 740.6619 -E_coul = 14751.0294 E_long = -19468.0508 Press = -191.7220 -Volume = 10911.8829 -SHAKE stats (type/ave/delta) on step 222000 - 2 1.09009 1.18154e-07 - 4 0.945074 0 - 5 1.00008 3.97785e-06 - 6 109.47 0.0003608 ----------------- Step 222000 ----- CPU = 597.9666 (sec) ---------------- -TotEng = -3337.0153 KinEng = 655.8506 Temp = 302.7857 -PotEng = -3992.8659 E_bond = 0.9175 E_angle = 3.5632 -E_dihed = 0.1645 E_impro = 0.0000 E_vdwl = 735.8995 -E_coul = 14732.1477 E_long = -19465.5583 Press = -971.1274 -Volume = 11252.1268 -SHAKE stats (type/ave/delta) on step 223000 - 2 1.09009 2.26004e-06 - 4 0.945077 1.55431e-15 - 5 1.00008 1.04477e-05 - 6 109.47 0.00102258 ----------------- Step 223000 ----- CPU = 600.5176 (sec) ---------------- -TotEng = -3321.5751 KinEng = 673.9106 Temp = 311.1234 -PotEng = -3995.4857 E_bond = 0.0898 E_angle = 3.1790 -E_dihed = 1.1557 E_impro = 0.0000 E_vdwl = 774.7689 -E_coul = 14690.3081 E_long = -19464.9871 Press = 258.8460 -Volume = 10949.4011 -SHAKE stats (type/ave/delta) on step 224000 - 2 1.09 1.26366e-06 - 4 0.945003 1.44329e-15 - 5 1 6.92207e-06 - 6 109.47 0.000636909 ----------------- Step 224000 ----- CPU = 603.0786 (sec) ---------------- -TotEng = -3363.2971 KinEng = 649.9380 Temp = 300.0560 -PotEng = -4013.2350 E_bond = 0.6058 E_angle = 3.5212 -E_dihed = 0.4760 E_impro = 0.0000 E_vdwl = 793.2134 -E_coul = 14657.4047 E_long = -19468.4562 Press = 118.7336 -Volume = 11124.0145 -SHAKE stats (type/ave/delta) on step 225000 - 2 1.08996 1.85392e-06 - 4 0.944965 0 - 5 0.999964 1.00933e-05 - 6 109.47 0.000840426 ----------------- Step 225000 ----- CPU = 605.6912 (sec) ---------------- -TotEng = -3272.7013 KinEng = 678.6554 Temp = 313.3140 -PotEng = -3951.3567 E_bond = 0.1533 E_angle = 3.7801 -E_dihed = 0.7113 E_impro = 0.0000 E_vdwl = 735.5786 -E_coul = 14773.8636 E_long = -19465.4435 Press = -394.4152 -Volume = 11062.6524 -SHAKE stats (type/ave/delta) on step 226000 - 2 1.09006 1.61208e-06 - 4 0.945054 0 - 5 1.00006 8.5005e-06 - 6 109.47 0.000804029 ----------------- Step 226000 ----- CPU = 608.2359 (sec) ---------------- -TotEng = -3379.2003 KinEng = 647.9112 Temp = 299.1203 -PotEng = -4027.1115 E_bond = 0.5859 E_angle = 1.3081 -E_dihed = 0.2138 E_impro = 0.0000 E_vdwl = 799.1307 -E_coul = 14637.1208 E_long = -19465.4708 Press = 625.6524 -Volume = 10884.2884 -SHAKE stats (type/ave/delta) on step 227000 - 2 1.09002 7.42497e-07 - 4 0.945023 0 - 5 1.00002 5.85243e-06 - 6 109.47 0.000636306 ----------------- Step 227000 ----- CPU = 610.8222 (sec) ---------------- -TotEng = -3361.0629 KinEng = 659.4287 Temp = 304.4376 -PotEng = -4020.4915 E_bond = 0.1069 E_angle = 6.1410 -E_dihed = 0.6938 E_impro = 0.0000 E_vdwl = 813.6684 -E_coul = 14627.7624 E_long = -19468.8640 Press = 705.9980 -Volume = 10982.2379 -SHAKE stats (type/ave/delta) on step 228000 - 2 1.08995 2.1788e-06 - 4 0.944957 0 - 5 0.999958 1.04112e-05 - 6 109.47 0.000911313 ----------------- Step 228000 ----- CPU = 613.3966 (sec) ---------------- -TotEng = -3332.1044 KinEng = 665.0487 Temp = 307.0322 -PotEng = -3997.1531 E_bond = 0.0710 E_angle = 5.0156 -E_dihed = 1.5297 E_impro = 0.0000 E_vdwl = 816.5673 -E_coul = 14647.7900 E_long = -19468.1268 Press = 1095.2505 -Volume = 10923.0665 -SHAKE stats (type/ave/delta) on step 229000 - 2 1.09006 3.31691e-06 - 4 0.945054 0 - 5 1.00006 8.41467e-06 - 6 109.47 0.000989102 ----------------- Step 229000 ----- CPU = 615.9443 (sec) ---------------- -TotEng = -3370.0647 KinEng = 660.1971 Temp = 304.7923 -PotEng = -4030.2618 E_bond = 0.5455 E_angle = 4.4006 -E_dihed = 1.5216 E_impro = 0.0000 E_vdwl = 769.9516 -E_coul = 14660.7883 E_long = -19467.4694 Press = -317.4343 -Volume = 11194.0484 -SHAKE stats (type/ave/delta) on step 230000 - 2 1.09008 1.11228e-07 - 4 0.945072 0 - 5 1.00008 4.76482e-06 - 6 109.47 0.000356967 ----------------- Step 230000 ----- CPU = 618.4952 (sec) ---------------- -TotEng = -3341.7831 KinEng = 648.8817 Temp = 299.5684 -PotEng = -3990.6648 E_bond = 0.6141 E_angle = 3.9122 -E_dihed = 0.1521 E_impro = 0.0000 E_vdwl = 763.3805 -E_coul = 14708.9253 E_long = -19467.6491 Press = -209.5786 -Volume = 10991.0733 -SHAKE stats (type/ave/delta) on step 231000 - 2 1.08997 5.38916e-07 - 4 0.944974 0 - 5 0.999973 6.02476e-06 - 6 109.47 0.000382779 ----------------- Step 231000 ----- CPU = 621.1029 (sec) ---------------- -TotEng = -3327.1757 KinEng = 681.5885 Temp = 314.6681 -PotEng = -4008.7642 E_bond = 0.1636 E_angle = 3.9880 -E_dihed = 1.7365 E_impro = 0.0000 E_vdwl = 755.6183 -E_coul = 14698.9400 E_long = -19469.2106 Press = -134.2515 -Volume = 10896.3068 -SHAKE stats (type/ave/delta) on step 232000 - 2 1.09015 4.98292e-07 - 4 0.945133 0 - 5 1.00014 8.00365e-06 - 6 109.47 0.000598587 ----------------- Step 232000 ----- CPU = 623.6889 (sec) ---------------- -TotEng = -3348.4940 KinEng = 654.5935 Temp = 302.2054 -PotEng = -4003.0875 E_bond = 1.1424 E_angle = 3.6183 -E_dihed = 0.9453 E_impro = 0.0000 E_vdwl = 765.0590 -E_coul = 14694.4828 E_long = -19468.3353 Press = -446.1057 -Volume = 11104.2667 -SHAKE stats (type/ave/delta) on step 233000 - 2 1.08994 2.35655e-07 - 4 0.944949 0 - 5 0.999947 5.68154e-06 - 6 109.47 0.000425296 ----------------- Step 233000 ----- CPU = 626.2694 (sec) ---------------- -TotEng = -3394.9963 KinEng = 642.5222 Temp = 296.6324 -PotEng = -4037.5185 E_bond = 0.4295 E_angle = 4.5633 -E_dihed = 1.2591 E_impro = 0.0000 E_vdwl = 781.1761 -E_coul = 14642.8513 E_long = -19467.7979 Press = 83.2103 -Volume = 10886.6012 -SHAKE stats (type/ave/delta) on step 234000 - 2 1.09 2.05343e-07 - 4 0.944999 0 - 5 1 4.25239e-06 - 6 109.47 0.000433306 ----------------- Step 234000 ----- CPU = 629.0445 (sec) ---------------- -TotEng = -3330.5043 KinEng = 664.9481 Temp = 306.9857 -PotEng = -3995.4524 E_bond = 0.5346 E_angle = 3.4311 -E_dihed = 1.7601 E_impro = 0.0000 E_vdwl = 703.8232 -E_coul = 14765.2862 E_long = -19470.2876 Press = -1197.9928 -Volume = 11042.0246 -SHAKE stats (type/ave/delta) on step 235000 - 2 1.09006 1.28514e-07 - 4 0.945055 0 - 5 1.00006 5.03206e-06 - 6 109.47 0.000401537 ----------------- Step 235000 ----- CPU = 631.5995 (sec) ---------------- -TotEng = -3393.6019 KinEng = 652.9632 Temp = 301.4527 -PotEng = -4046.5651 E_bond = 0.3885 E_angle = 0.8629 -E_dihed = 0.7350 E_impro = 0.0000 E_vdwl = 759.1928 -E_coul = 14659.9409 E_long = -19467.6853 Press = -583.0797 -Volume = 10884.1334 -SHAKE stats (type/ave/delta) on step 236000 - 2 1.08999 3.67245e-06 - 4 0.944994 0 - 5 0.999994 1.16107e-05 - 6 109.47 0.000709662 ----------------- Step 236000 ----- CPU = 634.2369 (sec) ---------------- -TotEng = -3292.0675 KinEng = 721.7627 Temp = 333.2153 -PotEng = -4013.8301 E_bond = 0.1058 E_angle = 4.2041 -E_dihed = 0.2253 E_impro = 0.0000 E_vdwl = 773.4186 -E_coul = 14675.3028 E_long = -19467.0868 Press = 387.0705 -Volume = 10777.7717 -SHAKE stats (type/ave/delta) on step 237000 - 2 1.08992 8.39902e-07 - 4 0.944933 1.44329e-15 - 5 0.999928 5.00199e-06 - 6 109.47 0.000557915 ----------------- Step 237000 ----- CPU = 636.8423 (sec) ---------------- -TotEng = -3337.1127 KinEng = 658.6866 Temp = 304.0950 -PotEng = -3995.7994 E_bond = 0.5649 E_angle = 3.1222 -E_dihed = 0.7044 E_impro = 0.0000 E_vdwl = 726.0077 -E_coul = 14738.5814 E_long = -19464.7799 Press = -1078.7694 -Volume = 11223.4574 -SHAKE stats (type/ave/delta) on step 238000 - 2 1.09019 1.92606e-06 - 4 0.945169 0 - 5 1.00018 1.24342e-05 - 6 109.47 0.000894452 ----------------- Step 238000 ----- CPU = 639.4780 (sec) ---------------- -TotEng = -3315.1279 KinEng = 647.9838 Temp = 299.1539 -PotEng = -3963.1117 E_bond = 0.0873 E_angle = 5.5372 -E_dihed = 0.1828 E_impro = 0.0000 E_vdwl = 666.3467 -E_coul = 14828.8604 E_long = -19464.1261 Press = -1882.9145 -Volume = 11101.2374 -SHAKE stats (type/ave/delta) on step 239000 - 2 1.08996 5.1579e-07 - 4 0.944965 0 - 5 0.999963 4.2785e-06 - 6 109.47 0.000405786 ----------------- Step 239000 ----- CPU = 642.0577 (sec) ---------------- -TotEng = -3302.9767 KinEng = 664.2812 Temp = 306.6779 -PotEng = -3967.2580 E_bond = 0.5352 E_angle = 2.3681 -E_dihed = 0.1870 E_impro = 0.0000 E_vdwl = 759.8247 -E_coul = 14736.9833 E_long = -19467.1562 Press = -95.0582 -Volume = 11183.9912 -SHAKE stats (type/ave/delta) on step 240000 - 2 1.09002 5.20709e-07 - 4 0.945015 0 - 5 1.00002 9.81621e-06 - 6 109.47 0.000646743 ----------------- Step 240000 ----- CPU = 644.6315 (sec) ---------------- -TotEng = -3236.6109 KinEng = 676.8426 Temp = 312.4771 -PotEng = -3913.4535 E_bond = 0.1872 E_angle = 3.3439 -E_dihed = 0.9595 E_impro = 0.0000 E_vdwl = 735.4912 -E_coul = 14812.8095 E_long = -19466.2449 Press = -47.3121 -Volume = 11143.6595 -SHAKE stats (type/ave/delta) on step 241000 - 2 1.08999 8.97565e-07 - 4 0.944989 0 - 5 0.999989 3.57566e-06 - 6 109.47 0.000421577 ----------------- Step 241000 ----- CPU = 647.2723 (sec) ---------------- -TotEng = -3314.9450 KinEng = 620.5925 Temp = 286.5082 -PotEng = -3935.5375 E_bond = 1.0349 E_angle = 2.7084 -E_dihed = 0.2621 E_impro = 0.0000 E_vdwl = 722.4434 -E_coul = 14804.5475 E_long = -19466.5338 Press = -672.8406 -Volume = 11029.3971 -SHAKE stats (type/ave/delta) on step 242000 - 2 1.08991 6.20046e-07 - 4 0.944925 0 - 5 0.999921 6.81959e-06 - 6 109.47 0.000741078 ----------------- Step 242000 ----- CPU = 649.8752 (sec) ---------------- -TotEng = -3294.1399 KinEng = 691.9425 Temp = 319.4482 -PotEng = -3986.0824 E_bond = 0.3558 E_angle = 4.1903 -E_dihed = 0.3568 E_impro = 0.0000 E_vdwl = 757.7153 -E_coul = 14719.7490 E_long = -19468.4496 Press = -176.8720 -Volume = 11080.3086 -SHAKE stats (type/ave/delta) on step 243000 - 2 1.08995 1.03365e-07 - 4 0.944956 0 - 5 0.999955 5.29986e-06 - 6 109.47 0.000400854 ----------------- Step 243000 ----- CPU = 652.5116 (sec) ---------------- -TotEng = -3323.6879 KinEng = 657.7494 Temp = 303.6623 -PotEng = -3981.4373 E_bond = 0.9351 E_angle = 3.3501 -E_dihed = 0.2409 E_impro = 0.0000 E_vdwl = 782.4130 -E_coul = 14698.8124 E_long = -19467.1889 Press = 297.0195 -Volume = 11097.9072 -SHAKE stats (type/ave/delta) on step 244000 - 2 1.09007 8.13689e-08 - 4 0.945063 0 - 5 1.00007 3.58346e-06 - 6 109.47 0.000359596 ----------------- Step 244000 ----- CPU = 655.2148 (sec) ---------------- -TotEng = -3363.6602 KinEng = 647.4303 Temp = 298.8983 -PotEng = -4011.0905 E_bond = 0.3205 E_angle = 5.2295 -E_dihed = 0.8540 E_impro = 0.0000 E_vdwl = 737.9973 -E_coul = 14710.1913 E_long = -19465.6832 Press = -1044.6856 -Volume = 11121.9214 -SHAKE stats (type/ave/delta) on step 245000 - 2 1.09005 8.7997e-07 - 4 0.94504 0 - 5 1.00004 4.02903e-06 - 6 109.47 0.000420061 ----------------- Step 245000 ----- CPU = 657.9671 (sec) ---------------- -TotEng = -3323.5984 KinEng = 690.3678 Temp = 318.7212 -PotEng = -4013.9661 E_bond = 1.4334 E_angle = 3.9299 -E_dihed = 0.3294 E_impro = 0.0000 E_vdwl = 734.5591 -E_coul = 14713.5063 E_long = -19467.7243 Press = -681.5480 -Volume = 10973.8017 -SHAKE stats (type/ave/delta) on step 246000 - 2 1.09004 5.01637e-06 - 4 0.945037 0 - 5 1.00004 1.0806e-05 - 6 109.47 0.00096104 ----------------- Step 246000 ----- CPU = 660.7127 (sec) ---------------- -TotEng = -3363.3360 KinEng = 595.5272 Temp = 274.9363 -PotEng = -3958.8632 E_bond = 0.1780 E_angle = 1.7397 -E_dihed = 0.0813 E_impro = 0.0000 E_vdwl = 769.1726 -E_coul = 14737.3987 E_long = -19467.4335 Press = -34.5614 -Volume = 11053.9710 -SHAKE stats (type/ave/delta) on step 247000 - 2 1.09008 1.91627e-06 - 4 0.945069 0 - 5 1.00007 6.39887e-06 - 6 109.47 0.000549178 ----------------- Step 247000 ----- CPU = 663.4438 (sec) ---------------- -TotEng = -3370.1830 KinEng = 654.0768 Temp = 301.9668 -PotEng = -4024.2598 E_bond = 0.1506 E_angle = 1.8656 -E_dihed = 0.4139 E_impro = 0.0000 E_vdwl = 765.1249 -E_coul = 14673.4586 E_long = -19465.2734 Press = 219.7281 -Volume = 10698.8275 -SHAKE stats (type/ave/delta) on step 248000 - 2 1.09003 1.75292e-06 - 4 0.945024 0 - 5 1.00002 5.13932e-06 - 6 109.47 0.0005829 ----------------- Step 248000 ----- CPU = 666.0632 (sec) ---------------- -TotEng = -3348.7753 KinEng = 668.5599 Temp = 308.6532 -PotEng = -4017.3352 E_bond = 0.3661 E_angle = 5.1019 -E_dihed = 0.7517 E_impro = 0.0000 E_vdwl = 724.0487 -E_coul = 14718.0526 E_long = -19465.6562 Press = -887.0027 -Volume = 10950.9882 -SHAKE stats (type/ave/delta) on step 249000 - 2 1.08983 1.90224e-06 - 4 0.944851 0 - 5 0.999843 5.42007e-06 - 6 109.47 0.00040812 ----------------- Step 249000 ----- CPU = 668.7296 (sec) ---------------- -TotEng = -3295.5055 KinEng = 637.3664 Temp = 294.2521 -PotEng = -3932.8718 E_bond = 0.0865 E_angle = 3.1933 -E_dihed = 1.6969 E_impro = 0.0000 E_vdwl = 768.0015 -E_coul = 14761.0147 E_long = -19466.8647 Press = 617.2856 -Volume = 11013.6990 -SHAKE stats (type/ave/delta) on step 250000 - 2 1.09003 4.07105e-06 - 4 0.945021 0 - 5 1.00002 7.27306e-06 - 6 109.47 0.000738645 ----------------- Step 250000 ----- CPU = 671.4016 (sec) ---------------- -TotEng = -3347.0875 KinEng = 643.9324 Temp = 297.2834 -PotEng = -3991.0199 E_bond = 0.4459 E_angle = 3.9489 -E_dihed = 1.1038 E_impro = 0.0000 E_vdwl = 724.4420 -E_coul = 14745.9949 E_long = -19466.9554 Press = -776.0568 -Volume = 10899.5911 -SHAKE stats (type/ave/delta) on step 251000 - 2 1.09004 1.31721e-07 - 4 0.945039 0 - 5 1.00004 3.74222e-06 - 6 109.47 0.000378259 ----------------- Step 251000 ----- CPU = 674.0620 (sec) ---------------- -TotEng = -3299.5434 KinEng = 681.1716 Temp = 314.4756 -PotEng = -3980.7150 E_bond = 0.2574 E_angle = 3.6882 -E_dihed = 1.3034 E_impro = 0.0000 E_vdwl = 758.0551 -E_coul = 14723.0306 E_long = -19467.0497 Press = 314.0372 -Volume = 10843.2929 -SHAKE stats (type/ave/delta) on step 252000 - 2 1.08998 1.75428e-06 - 4 0.944979 0 - 5 0.999979 5.82222e-06 - 6 109.47 0.000468242 ----------------- Step 252000 ----- CPU = 676.7347 (sec) ---------------- -TotEng = -3393.4966 KinEng = 625.8838 Temp = 288.9510 -PotEng = -4019.3804 E_bond = 0.9510 E_angle = 4.3565 -E_dihed = 0.7283 E_impro = 0.0000 E_vdwl = 765.6357 -E_coul = 14676.6379 E_long = -19467.6898 Press = -146.7503 -Volume = 10808.9560 -SHAKE stats (type/ave/delta) on step 253000 - 2 1.09008 1.1738e-06 - 4 0.945068 0 - 5 1.00007 6.50896e-06 - 6 109.47 0.000504597 ----------------- Step 253000 ----- CPU = 679.4404 (sec) ---------------- -TotEng = -3325.8870 KinEng = 646.1893 Temp = 298.3254 -PotEng = -3972.0763 E_bond = 1.1996 E_angle = 2.6083 -E_dihed = 0.0628 E_impro = 0.0000 E_vdwl = 794.3319 -E_coul = 14695.7824 E_long = -19466.0612 Press = 993.0766 -Volume = 10845.0208 -SHAKE stats (type/ave/delta) on step 254000 - 2 1.09007 1.55759e-06 - 4 0.945062 0 - 5 1.00007 5.89268e-06 - 6 109.47 0.000501876 ----------------- Step 254000 ----- CPU = 682.2364 (sec) ---------------- -TotEng = -3304.4248 KinEng = 669.6445 Temp = 309.1539 -PotEng = -3974.0693 E_bond = 0.1702 E_angle = 3.2362 -E_dihed = 0.7609 E_impro = 0.0000 E_vdwl = 739.7158 -E_coul = 14745.2310 E_long = -19463.1833 Press = -306.1799 -Volume = 11004.1649 -SHAKE stats (type/ave/delta) on step 255000 - 2 1.08994 5.86126e-07 - 4 0.944949 0 - 5 0.999949 1.07951e-05 - 6 109.47 0.000725639 ----------------- Step 255000 ----- CPU = 684.9757 (sec) ---------------- -TotEng = -3340.6187 KinEng = 674.6312 Temp = 311.4561 -PotEng = -4015.2499 E_bond = 0.4071 E_angle = 2.5710 -E_dihed = 0.3564 E_impro = 0.0000 E_vdwl = 787.1352 -E_coul = 14657.7338 E_long = -19463.4534 Press = 553.0146 -Volume = 10874.3146 -SHAKE stats (type/ave/delta) on step 256000 - 2 1.09013 9.17367e-07 - 4 0.945115 0 - 5 1.00012 5.98639e-06 - 6 109.47 0.000513153 ----------------- Step 256000 ----- CPU = 687.8070 (sec) ---------------- -TotEng = -3391.4493 KinEng = 629.2004 Temp = 290.4821 -PotEng = -4020.6497 E_bond = 0.2760 E_angle = 4.6743 -E_dihed = 0.4471 E_impro = 0.0000 E_vdwl = 792.3695 -E_coul = 14649.6403 E_long = -19468.0568 Press = -30.9467 -Volume = 11084.4227 -SHAKE stats (type/ave/delta) on step 257000 - 2 1.08988 9.72828e-07 - 4 0.944899 7.77156e-16 - 5 0.999895 7.04297e-06 - 6 109.47 0.000674256 ----------------- Step 257000 ----- CPU = 690.5688 (sec) ---------------- -TotEng = -3381.6644 KinEng = 643.9354 Temp = 297.2848 -PotEng = -4025.5998 E_bond = 0.2290 E_angle = 3.8255 -E_dihed = 0.3087 E_impro = 0.0000 E_vdwl = 763.8284 -E_coul = 14673.0214 E_long = -19466.8128 Press = 124.4765 -Volume = 10739.9137 -SHAKE stats (type/ave/delta) on step 258000 - 2 1.09004 3.61449e-06 - 4 0.945034 0 - 5 1.00004 1.03392e-05 - 6 109.47 0.000992653 ----------------- Step 258000 ----- CPU = 693.2343 (sec) ---------------- -TotEng = -3290.1162 KinEng = 636.9455 Temp = 294.0578 -PotEng = -3927.0616 E_bond = 0.1724 E_angle = 3.9196 -E_dihed = 1.0013 E_impro = 0.0000 E_vdwl = 778.0845 -E_coul = 14756.4775 E_long = -19466.7169 Press = 793.6230 -Volume = 10834.2903 -SHAKE stats (type/ave/delta) on step 259000 - 2 1.08999 1.76537e-06 - 4 0.944994 0 - 5 0.999995 7.22404e-06 - 6 109.47 0.000622219 ----------------- Step 259000 ----- CPU = 695.8607 (sec) ---------------- -TotEng = -3400.7785 KinEng = 622.4970 Temp = 287.3874 -PotEng = -4023.2755 E_bond = 0.3374 E_angle = 3.7111 -E_dihed = 0.4277 E_impro = 0.0000 E_vdwl = 766.0976 -E_coul = 14671.8199 E_long = -19465.6691 Press = -355.0966 -Volume = 11104.9770 -SHAKE stats (type/ave/delta) on step 260000 - 2 1.09006 4.17278e-07 - 4 0.945052 0 - 5 1.00005 4.23791e-06 - 6 109.47 0.000388617 ----------------- Step 260000 ----- CPU = 698.4893 (sec) ---------------- -TotEng = -3331.8772 KinEng = 648.1879 Temp = 299.2481 -PotEng = -3980.0651 E_bond = 0.3913 E_angle = 1.7957 -E_dihed = 1.1693 E_impro = 0.0000 E_vdwl = 808.4979 -E_coul = 14676.8647 E_long = -19468.7841 Press = 508.7380 -Volume = 11248.9891 -SHAKE stats (type/ave/delta) on step 261000 - 2 1.08996 2.23005e-06 - 4 0.944967 0 - 5 0.999963 7.86543e-06 - 6 109.47 0.000846253 ----------------- Step 261000 ----- CPU = 701.1432 (sec) ---------------- -TotEng = -3329.4825 KinEng = 620.7113 Temp = 286.5630 -PotEng = -3950.1937 E_bond = 0.1841 E_angle = 3.6333 -E_dihed = 0.2652 E_impro = 0.0000 E_vdwl = 793.4995 -E_coul = 14716.1843 E_long = -19463.9600 Press = 978.7435 -Volume = 10892.9312 -SHAKE stats (type/ave/delta) on step 262000 - 2 1.09014 1.61345e-06 - 4 0.945125 0 - 5 1.00013 9.80124e-06 - 6 109.47 0.000948671 ----------------- Step 262000 ----- CPU = 703.9044 (sec) ---------------- -TotEng = -3335.0580 KinEng = 643.8550 Temp = 297.2477 -PotEng = -3978.9129 E_bond = 0.6034 E_angle = 3.6562 -E_dihed = 1.0251 E_impro = 0.0000 E_vdwl = 756.0415 -E_coul = 14726.6528 E_long = -19466.8920 Press = 119.7351 -Volume = 10770.8871 -SHAKE stats (type/ave/delta) on step 263000 - 2 1.09006 8.3565e-07 - 4 0.945054 0 - 5 1.00006 6.99356e-06 - 6 109.47 0.00065543 ----------------- Step 263000 ----- CPU = 706.6707 (sec) ---------------- -TotEng = -3364.4177 KinEng = 658.1202 Temp = 303.8335 -PotEng = -4022.5379 E_bond = 0.7456 E_angle = 3.5351 -E_dihed = 0.5190 E_impro = 0.0000 E_vdwl = 809.7308 -E_coul = 14631.0712 E_long = -19468.1396 Press = 1243.1136 -Volume = 10736.7386 -SHAKE stats (type/ave/delta) on step 264000 - 2 1.09005 8.77001e-07 - 4 0.945042 0 - 5 1.00004 4.02922e-06 - 6 109.47 0.000493662 ----------------- Step 264000 ----- CPU = 709.4249 (sec) ---------------- -TotEng = -3345.6580 KinEng = 658.1149 Temp = 303.8310 -PotEng = -4003.7728 E_bond = 1.0694 E_angle = 2.0251 -E_dihed = 1.2478 E_impro = 0.0000 E_vdwl = 780.3704 -E_coul = 14679.0417 E_long = -19467.5272 Press = 454.3975 -Volume = 10731.5711 -SHAKE stats (type/ave/delta) on step 265000 - 2 1.08994 2.01408e-07 - 4 0.944945 0 - 5 0.999942 4.97941e-06 - 6 109.47 0.000462758 ----------------- Step 265000 ----- CPU = 712.0435 (sec) ---------------- -TotEng = -3340.5422 KinEng = 667.7759 Temp = 308.2912 -PotEng = -4008.3181 E_bond = 0.7588 E_angle = 4.1427 -E_dihed = 0.4741 E_impro = 0.0000 E_vdwl = 728.1360 -E_coul = 14726.0913 E_long = -19467.9210 Press = -990.7442 -Volume = 11092.9105 -SHAKE stats (type/ave/delta) on step 266000 - 2 1.09013 1.87664e-06 - 4 0.945115 0 - 5 1.00012 1.34499e-05 - 6 109.47 0.00122751 ----------------- Step 266000 ----- CPU = 714.6722 (sec) ---------------- -TotEng = -3361.1450 KinEng = 636.4886 Temp = 293.8469 -PotEng = -3997.6336 E_bond = 0.9045 E_angle = 3.8035 -E_dihed = 1.5311 E_impro = 0.0000 E_vdwl = 766.1247 -E_coul = 14697.9197 E_long = -19467.9171 Press = -386.4924 -Volume = 11010.5414 -SHAKE stats (type/ave/delta) on step 267000 - 2 1.09002 2.5709e-06 - 4 0.945018 0 - 5 1.00002 8.47409e-06 - 6 109.47 0.000924714 ----------------- Step 267000 ----- CPU = 717.3856 (sec) ---------------- -TotEng = -3352.3445 KinEng = 625.4022 Temp = 288.7286 -PotEng = -3977.7467 E_bond = 0.2339 E_angle = 4.3636 -E_dihed = 0.2207 E_impro = 0.0000 E_vdwl = 736.9602 -E_coul = 14744.8822 E_long = -19464.4074 Press = -437.3863 -Volume = 10972.7592 -SHAKE stats (type/ave/delta) on step 268000 - 2 1.09017 9.09467e-07 - 4 0.945144 0 - 5 1.00015 7.15373e-06 - 6 109.47 0.000602618 ----------------- Step 268000 ----- CPU = 720.2942 (sec) ---------------- -TotEng = -3373.0781 KinEng = 638.4938 Temp = 294.7726 -PotEng = -4011.5719 E_bond = 0.1123 E_angle = 3.6663 -E_dihed = 0.1072 E_impro = 0.0000 E_vdwl = 761.4509 -E_coul = 14688.1721 E_long = -19465.0808 Press = -140.2000 -Volume = 10947.1092 -SHAKE stats (type/ave/delta) on step 269000 - 2 1.08984 2.52939e-06 - 4 0.944857 0 - 5 0.99985 9.00628e-06 - 6 109.47 0.000691991 ----------------- Step 269000 ----- CPU = 723.0684 (sec) ---------------- -TotEng = -3359.4191 KinEng = 660.6600 Temp = 305.0061 -PotEng = -4020.0791 E_bond = 0.1997 E_angle = 5.5705 -E_dihed = 0.8705 E_impro = 0.0000 E_vdwl = 749.8439 -E_coul = 14692.1354 E_long = -19468.6991 Press = -605.3184 -Volume = 11079.0607 -SHAKE stats (type/ave/delta) on step 270000 - 2 1.08985 1.79225e-06 - 4 0.94487 0 - 5 0.999864 9.15837e-06 - 6 109.47 0.00125048 ----------------- Step 270000 ----- CPU = 725.8850 (sec) ---------------- -TotEng = -3343.6828 KinEng = 615.8837 Temp = 284.3342 -PotEng = -3959.5665 E_bond = 0.2107 E_angle = 9.1305 -E_dihed = 1.4668 E_impro = 0.0000 E_vdwl = 731.0990 -E_coul = 14766.4182 E_long = -19467.8916 Press = -262.5691 -Volume = 10825.6242 -SHAKE stats (type/ave/delta) on step 271000 - 2 1.09005 1.1363e-06 - 4 0.945041 0 - 5 1.00005 5.10002e-06 - 6 109.47 0.000604025 ----------------- Step 271000 ----- CPU = 728.6556 (sec) ---------------- -TotEng = -3357.3520 KinEng = 656.9789 Temp = 303.3066 -PotEng = -4014.3309 E_bond = 0.1789 E_angle = 5.8188 -E_dihed = 1.1268 E_impro = 0.0000 E_vdwl = 748.6881 -E_coul = 14694.5345 E_long = -19464.6780 Press = -118.6830 -Volume = 10737.8059 -SHAKE stats (type/ave/delta) on step 272000 - 2 1.08997 9.02854e-07 - 4 0.944974 0 - 5 0.999973 5.15674e-06 - 6 109.47 0.000454581 ----------------- Step 272000 ----- CPU = 731.4234 (sec) ---------------- -TotEng = -3360.3831 KinEng = 650.6625 Temp = 300.3905 -PotEng = -4011.0456 E_bond = 1.1133 E_angle = 5.3289 -E_dihed = 2.3765 E_impro = 0.0000 E_vdwl = 778.0800 -E_coul = 14672.2455 E_long = -19470.1898 Press = 32.7682 -Volume = 10966.5117 -SHAKE stats (type/ave/delta) on step 273000 - 2 1.09018 2.81664e-06 - 4 0.945152 0 - 5 1.00016 1.30507e-05 - 6 109.47 0.00097847 ----------------- Step 273000 ----- CPU = 734.2500 (sec) ---------------- -TotEng = -3342.4875 KinEng = 629.4562 Temp = 290.6002 -PotEng = -3971.9437 E_bond = 0.7579 E_angle = 5.5805 -E_dihed = 1.5364 E_impro = 0.0000 E_vdwl = 758.0389 -E_coul = 14728.0880 E_long = -19465.9454 Press = -17.2498 -Volume = 10918.5848 -SHAKE stats (type/ave/delta) on step 274000 - 2 1.09001 8.60735e-07 - 4 0.945011 0 - 5 1.00001 4.64399e-06 - 6 109.47 0.00039836 ----------------- Step 274000 ----- CPU = 737.0115 (sec) ---------------- -TotEng = -3361.8040 KinEng = 638.5526 Temp = 294.7998 -PotEng = -4000.3566 E_bond = 0.8739 E_angle = 2.9806 -E_dihed = 0.4789 E_impro = 0.0000 E_vdwl = 761.9475 -E_coul = 14700.6897 E_long = -19467.3272 Press = -252.2517 -Volume = 11061.8522 -SHAKE stats (type/ave/delta) on step 275000 - 2 1.08994 3.36243e-07 - 4 0.944951 0 - 5 0.999949 3.6803e-06 - 6 109.47 0.000347073 ----------------- Step 275000 ----- CPU = 739.7768 (sec) ---------------- -TotEng = -3373.5809 KinEng = 641.9660 Temp = 296.3756 -PotEng = -4015.5468 E_bond = 0.3754 E_angle = 4.9309 -E_dihed = 0.4374 E_impro = 0.0000 E_vdwl = 772.0659 -E_coul = 14674.7980 E_long = -19468.1544 Press = 167.4853 -Volume = 10932.5194 -SHAKE stats (type/ave/delta) on step 276000 - 2 1.09017 1.36317e-06 - 4 0.945147 0 - 5 1.00016 8.92831e-06 - 6 109.47 0.000727203 ----------------- Step 276000 ----- CPU = 742.5612 (sec) ---------------- -TotEng = -3358.3586 KinEng = 623.4885 Temp = 287.8451 -PotEng = -3981.8471 E_bond = 0.0590 E_angle = 1.6262 -E_dihed = 0.0564 E_impro = 0.0000 E_vdwl = 718.6967 -E_coul = 14765.5492 E_long = -19467.8345 Press = -811.1634 -Volume = 10900.3638 -SHAKE stats (type/ave/delta) on step 277000 - 2 1.08997 2.3169e-07 - 4 0.944975 0 - 5 0.999974 4.60995e-06 - 6 109.47 0.000359521 ----------------- Step 277000 ----- CPU = 745.3822 (sec) ---------------- -TotEng = -3363.4324 KinEng = 669.9738 Temp = 309.3060 -PotEng = -4033.4062 E_bond = 0.0075 E_angle = 5.3172 -E_dihed = 0.4104 E_impro = 0.0000 E_vdwl = 831.7558 -E_coul = 14599.6473 E_long = -19470.5444 Press = 1048.5948 -Volume = 10847.9912 -SHAKE stats (type/ave/delta) on step 278000 - 2 1.09007 6.14701e-07 - 4 0.945058 0 - 5 1.00006 5.43171e-06 - 6 109.47 0.000426332 ----------------- Step 278000 ----- CPU = 748.3060 (sec) ---------------- -TotEng = -3397.0947 KinEng = 631.5074 Temp = 291.5472 -PotEng = -4028.6021 E_bond = 0.3787 E_angle = 4.1999 -E_dihed = 1.8026 E_impro = 0.0000 E_vdwl = 795.7018 -E_coul = 14634.1917 E_long = -19464.8768 Press = 143.0297 -Volume = 11041.0544 -SHAKE stats (type/ave/delta) on step 279000 - 2 1.08997 6.21618e-07 - 4 0.944973 0 - 5 0.999973 4.68705e-06 - 6 109.47 0.000398472 ----------------- Step 279000 ----- CPU = 751.1415 (sec) ---------------- -TotEng = -3353.3999 KinEng = 644.4440 Temp = 297.5196 -PotEng = -3997.8439 E_bond = 1.0036 E_angle = 3.1846 -E_dihed = 0.3872 E_impro = 0.0000 E_vdwl = 770.1691 -E_coul = 14695.1140 E_long = -19467.7025 Press = -348.9467 -Volume = 11096.6993 -SHAKE stats (type/ave/delta) on step 280000 - 2 1.09009 1.30851e-06 - 4 0.945075 0 - 5 1.00008 4.4823e-06 - 6 109.47 0.000399817 ----------------- Step 280000 ----- CPU = 753.8649 (sec) ---------------- -TotEng = -3371.3134 KinEng = 662.2553 Temp = 305.7426 -PotEng = -4033.5687 E_bond = 0.3611 E_angle = 3.1290 -E_dihed = 1.0872 E_impro = 0.0000 E_vdwl = 731.9330 -E_coul = 14698.7568 E_long = -19468.8357 Press = -675.8870 -Volume = 10842.0508 -SHAKE stats (type/ave/delta) on step 281000 - 2 1.09001 3.705e-06 - 4 0.945007 0 - 5 1.00001 1.21085e-05 - 6 109.47 0.000861213 ----------------- Step 281000 ----- CPU = 756.5798 (sec) ---------------- -TotEng = -3318.3606 KinEng = 640.4917 Temp = 295.6950 -PotEng = -3958.8523 E_bond = 0.9266 E_angle = 2.9606 -E_dihed = 1.2167 E_impro = 0.0000 E_vdwl = 741.4757 -E_coul = 14761.3046 E_long = -19466.7366 Press = -345.4065 -Volume = 11165.2432 -SHAKE stats (type/ave/delta) on step 282000 - 2 1.08995 4.29463e-06 - 4 0.944959 0 - 5 0.999958 1.0555e-05 - 6 109.47 0.000732631 ----------------- Step 282000 ----- CPU = 759.2620 (sec) ---------------- -TotEng = -3310.2978 KinEng = 654.4669 Temp = 302.1469 -PotEng = -3964.7647 E_bond = 0.1232 E_angle = 2.9271 -E_dihed = 0.3445 E_impro = 0.0000 E_vdwl = 735.2245 -E_coul = 14764.3511 E_long = -19467.7351 Press = -487.0142 -Volume = 11212.6749 -SHAKE stats (type/ave/delta) on step 283000 - 2 1.0901 1.29645e-06 - 4 0.945085 0 - 5 1.00009 6.89305e-06 - 6 109.47 0.000600097 ----------------- Step 283000 ----- CPU = 761.8724 (sec) ---------------- -TotEng = -3393.9934 KinEng = 653.5070 Temp = 301.7038 -PotEng = -4047.5005 E_bond = 0.8398 E_angle = 3.3526 -E_dihed = 0.1376 E_impro = 0.0000 E_vdwl = 769.2138 -E_coul = 14645.2356 E_long = -19466.2798 Press = -372.5620 -Volume = 10977.4505 -SHAKE stats (type/ave/delta) on step 284000 - 2 1.08995 2.36362e-06 - 4 0.944957 0 - 5 0.999955 8.85618e-06 - 6 109.47 0.000890807 ----------------- Step 284000 ----- CPU = 764.4926 (sec) ---------------- -TotEng = -3392.2245 KinEng = 630.8394 Temp = 291.2388 -PotEng = -4023.0639 E_bond = 0.6194 E_angle = 3.0037 -E_dihed = 0.2411 E_impro = 0.0000 E_vdwl = 827.0365 -E_coul = 14611.1794 E_long = -19465.1440 Press = 557.7695 -Volume = 11146.7392 -SHAKE stats (type/ave/delta) on step 285000 - 2 1.09005 4.24467e-07 - 4 0.945046 6.66134e-16 - 5 1.00005 3.38401e-06 - 6 109.47 0.000361416 ----------------- Step 285000 ----- CPU = 767.1444 (sec) ---------------- -TotEng = -3301.4914 KinEng = 670.3312 Temp = 309.4709 -PotEng = -3971.8226 E_bond = 0.2513 E_angle = 1.8412 -E_dihed = 0.1133 E_impro = 0.0000 E_vdwl = 738.1484 -E_coul = 14753.6945 E_long = -19465.8713 Press = -649.9298 -Volume = 11119.7265 -SHAKE stats (type/ave/delta) on step 286000 - 2 1.08997 1.65473e-06 - 4 0.944972 0 - 5 0.999973 9.76038e-06 - 6 109.47 0.00100574 ----------------- Step 286000 ----- CPU = 769.7576 (sec) ---------------- -TotEng = -3344.0196 KinEng = 637.5536 Temp = 294.3385 -PotEng = -3981.5731 E_bond = 1.1717 E_angle = 4.0124 -E_dihed = 0.4956 E_impro = 0.0000 E_vdwl = 787.7389 -E_coul = 14692.6952 E_long = -19467.6869 Press = 49.3439 -Volume = 11365.8506 -SHAKE stats (type/ave/delta) on step 287000 - 2 1.08998 1.22002e-06 - 4 0.94498 0 - 5 0.999979 4.55363e-06 - 6 109.47 0.000455535 ----------------- Step 287000 ----- CPU = 772.3861 (sec) ---------------- -TotEng = -3344.9420 KinEng = 635.3856 Temp = 293.3376 -PotEng = -3980.3276 E_bond = 0.9294 E_angle = 4.3169 -E_dihed = 0.7955 E_impro = 0.0000 E_vdwl = 746.0947 -E_coul = 14733.6368 E_long = -19466.1010 Press = -763.8749 -Volume = 11215.7402 -SHAKE stats (type/ave/delta) on step 288000 - 2 1.09012 4.32156e-06 - 4 0.945105 0 - 5 1.00011 1.10271e-05 - 6 109.47 0.000972008 ----------------- Step 288000 ----- CPU = 775.0555 (sec) ---------------- -TotEng = -3323.0235 KinEng = 654.6329 Temp = 302.2235 -PotEng = -3977.6564 E_bond = 0.2770 E_angle = 3.9297 -E_dihed = 1.9235 E_impro = 0.0000 E_vdwl = 729.7368 -E_coul = 14754.3965 E_long = -19467.9198 Press = -362.9016 -Volume = 10969.7055 -SHAKE stats (type/ave/delta) on step 289000 - 2 1.08998 3.14188e-06 - 4 0.944978 0 - 5 0.999979 1.28959e-05 - 6 109.47 0.000860573 ----------------- Step 289000 ----- CPU = 777.7498 (sec) ---------------- -TotEng = -3314.0940 KinEng = 684.2477 Temp = 315.8958 -PotEng = -3998.3418 E_bond = 0.3556 E_angle = 4.3175 -E_dihed = 0.6498 E_impro = 0.0000 E_vdwl = 779.0146 -E_coul = 14685.6107 E_long = -19468.2899 Press = -45.3518 -Volume = 11185.5029 -SHAKE stats (type/ave/delta) on step 290000 - 2 1.08984 1.98984e-06 - 4 0.944862 0 - 5 0.999855 7.68486e-06 - 6 109.47 0.000548664 ----------------- Step 290000 ----- CPU = 780.4802 (sec) ---------------- -TotEng = -3312.1311 KinEng = 683.9020 Temp = 315.7362 -PotEng = -3996.0331 E_bond = 1.2764 E_angle = 2.7639 -E_dihed = 0.3200 E_impro = 0.0000 E_vdwl = 737.9018 -E_coul = 14731.2834 E_long = -19469.5786 Press = -593.3444 -Volume = 11025.5012 -SHAKE stats (type/ave/delta) on step 291000 - 2 1.09005 1.83644e-06 - 4 0.945043 0 - 5 1.00005 1.19333e-05 - 6 109.47 0.00106626 ----------------- Step 291000 ----- CPU = 783.1570 (sec) ---------------- -TotEng = -3382.3212 KinEng = 643.2466 Temp = 296.9668 -PotEng = -4025.5678 E_bond = 0.0182 E_angle = 5.2493 -E_dihed = 0.2140 E_impro = 0.0000 E_vdwl = 804.4825 -E_coul = 14631.2001 E_long = -19466.7320 Press = 515.1207 -Volume = 10947.7656 -SHAKE stats (type/ave/delta) on step 292000 - 2 1.08998 9.83475e-07 - 4 0.944981 1.66533e-15 - 5 0.999981 5.59351e-06 - 6 109.47 0.000503541 ----------------- Step 292000 ----- CPU = 785.7856 (sec) ---------------- -TotEng = -3306.9800 KinEng = 671.7979 Temp = 310.1481 -PotEng = -3978.7779 E_bond = 1.4680 E_angle = 4.0246 -E_dihed = 0.1022 E_impro = 0.0000 E_vdwl = 718.3704 -E_coul = 14763.7233 E_long = -19466.4663 Press = -931.4953 -Volume = 11110.0906 -SHAKE stats (type/ave/delta) on step 293000 - 2 1.08998 1.04797e-06 - 4 0.944983 0 - 5 0.999982 5.02468e-06 - 6 109.47 0.000443758 ----------------- Step 293000 ----- CPU = 788.4501 (sec) ---------------- -TotEng = -3353.8929 KinEng = 622.4895 Temp = 287.3840 -PotEng = -3976.3824 E_bond = 1.3442 E_angle = 3.8652 -E_dihed = 0.2222 E_impro = 0.0000 E_vdwl = 780.0892 -E_coul = 14707.0796 E_long = -19468.9829 Press = 126.9393 -Volume = 11148.2153 -SHAKE stats (type/ave/delta) on step 294000 - 2 1.09001 2.18592e-06 - 4 0.945013 0 - 5 1.00001 5.97579e-06 - 6 109.47 0.000514392 ----------------- Step 294000 ----- CPU = 791.1680 (sec) ---------------- -TotEng = -3387.9983 KinEng = 635.3425 Temp = 293.3178 -PotEng = -4023.3407 E_bond = 0.2836 E_angle = 3.0965 -E_dihed = 0.4065 E_impro = 0.0000 E_vdwl = 746.5758 -E_coul = 14692.9385 E_long = -19466.6416 Press = -565.1921 -Volume = 10798.9917 -SHAKE stats (type/ave/delta) on step 295000 - 2 1.08987 6.1372e-07 - 4 0.944889 0 - 5 0.999883 5.38779e-06 - 6 109.47 0.000542795 ----------------- Step 295000 ----- CPU = 793.8342 (sec) ---------------- -TotEng = -3319.0698 KinEng = 683.8399 Temp = 315.7075 -PotEng = -4002.9097 E_bond = 0.7392 E_angle = 4.7685 -E_dihed = 0.1363 E_impro = 0.0000 E_vdwl = 790.1564 -E_coul = 14667.8856 E_long = -19466.5957 Press = 387.6460 -Volume = 11088.1227 -SHAKE stats (type/ave/delta) on step 296000 - 2 1.09008 1.89928e-06 - 4 0.945068 0 - 5 1.00007 7.47172e-06 - 6 109.47 0.000767214 ----------------- Step 296000 ----- CPU = 796.4908 (sec) ---------------- -TotEng = -3372.4949 KinEng = 634.9089 Temp = 293.1176 -PotEng = -4007.4038 E_bond = 0.3766 E_angle = 5.1532 -E_dihed = 1.3527 E_impro = 0.0000 E_vdwl = 776.3438 -E_coul = 14678.9871 E_long = -19469.6173 Press = 221.1397 -Volume = 10880.7130 -SHAKE stats (type/ave/delta) on step 297000 - 2 1.09008 6.45924e-08 - 4 0.945069 0 - 5 1.00007 3.97239e-06 - 6 109.47 0.000394147 ----------------- Step 297000 ----- CPU = 799.1810 (sec) ---------------- -TotEng = -3348.7502 KinEng = 684.0773 Temp = 315.8171 -PotEng = -4032.8275 E_bond = 1.2460 E_angle = 2.1495 -E_dihed = 2.6071 E_impro = 0.0000 E_vdwl = 790.0992 -E_coul = 14639.2673 E_long = -19468.1966 Press = 382.6661 -Volume = 10727.7255 -SHAKE stats (type/ave/delta) on step 298000 - 2 1.09013 8.07614e-07 - 4 0.945117 0 - 5 1.00012 4.4562e-06 - 6 109.47 0.000452125 ----------------- Step 298000 ----- CPU = 801.9306 (sec) ---------------- -TotEng = -3292.7168 KinEng = 685.0707 Temp = 316.2757 -PotEng = -3977.7875 E_bond = 0.6519 E_angle = 4.8536 -E_dihed = 0.5445 E_impro = 0.0000 E_vdwl = 805.0959 -E_coul = 14679.6370 E_long = -19468.5703 Press = 985.7489 -Volume = 10922.5480 -SHAKE stats (type/ave/delta) on step 299000 - 2 1.09002 3.28502e-07 - 4 0.945015 0 - 5 1.00002 5.37414e-06 - 6 109.47 0.000469684 ----------------- Step 299000 ----- CPU = 804.6426 (sec) ---------------- -TotEng = -3368.2734 KinEng = 651.7153 Temp = 300.8766 -PotEng = -4019.9887 E_bond = 1.0926 E_angle = 3.9306 -E_dihed = 0.8368 E_impro = 0.0000 E_vdwl = 753.0281 -E_coul = 14690.9918 E_long = -19469.8688 Press = -755.5908 -Volume = 11019.2643 -SHAKE stats (type/ave/delta) on step 300000 - 2 1.09002 1.62211e-06 - 4 0.945017 0 - 5 1.00002 6.66676e-06 - 6 109.47 0.000568417 ----------------- Step 300000 ----- CPU = 807.3841 (sec) ---------------- -TotEng = -3307.7839 KinEng = 676.5439 Temp = 312.3392 -PotEng = -3984.3278 E_bond = 0.0792 E_angle = 2.8471 -E_dihed = 0.5942 E_impro = 0.0000 E_vdwl = 736.4172 -E_coul = 14744.4561 E_long = -19468.7215 Press = -421.0051 -Volume = 11035.3745 -SHAKE stats (type/ave/delta) on step 301000 - 2 1.09001 3.37521e-06 - 4 0.945006 0 - 5 1.00001 8.17617e-06 - 6 109.47 0.000984395 ----------------- Step 301000 ----- CPU = 810.2504 (sec) ---------------- -TotEng = -3327.2571 KinEng = 659.2565 Temp = 304.3581 -PotEng = -3986.5136 E_bond = 0.0195 E_angle = 1.6427 -E_dihed = 0.7339 E_impro = 0.0000 E_vdwl = 787.2934 -E_coul = 14693.5170 E_long = -19469.7201 Press = 835.0346 -Volume = 10792.8193 -SHAKE stats (type/ave/delta) on step 302000 - 2 1.08995 1.43362e-06 - 4 0.94496 0 - 5 0.999958 3.99097e-06 - 6 109.47 0.000430628 ----------------- Step 302000 ----- CPU = 812.9106 (sec) ---------------- -TotEng = -3302.0072 KinEng = 651.5938 Temp = 300.8205 -PotEng = -3953.6010 E_bond = 0.0834 E_angle = 1.6976 -E_dihed = 1.0289 E_impro = 0.0000 E_vdwl = 670.1350 -E_coul = 14840.4653 E_long = -19467.0113 Press = -1893.5524 -Volume = 11308.5514 -SHAKE stats (type/ave/delta) on step 303000 - 2 1.08993 3.32048e-07 - 4 0.94494 0 - 5 0.999937 3.48224e-06 - 6 109.47 0.000388202 ----------------- Step 303000 ----- CPU = 815.5539 (sec) ---------------- -TotEng = -3362.6668 KinEng = 627.3573 Temp = 289.6313 -PotEng = -3990.0242 E_bond = 0.3630 E_angle = 3.1402 -E_dihed = 0.4769 E_impro = 0.0000 E_vdwl = 788.4520 -E_coul = 14683.6753 E_long = -19466.1316 Press = 539.7196 -Volume = 10959.8168 -SHAKE stats (type/ave/delta) on step 304000 - 2 1.08994 1.19641e-06 - 4 0.944952 0 - 5 0.99995 7.15536e-06 - 6 109.47 0.000567863 ----------------- Step 304000 ----- CPU = 818.3011 (sec) ---------------- -TotEng = -3371.4921 KinEng = 686.0066 Temp = 316.7078 -PotEng = -4057.4986 E_bond = 0.2272 E_angle = 2.6730 -E_dihed = 0.4107 E_impro = 0.0000 E_vdwl = 750.1754 -E_coul = 14656.1609 E_long = -19467.1459 Press = -511.7191 -Volume = 10866.0056 -SHAKE stats (type/ave/delta) on step 305000 - 2 1.09008 4.96087e-07 - 4 0.945067 9.99201e-16 - 5 1.00007 4.87303e-06 - 6 109.47 0.0004138 ----------------- Step 305000 ----- CPU = 820.9867 (sec) ---------------- -TotEng = -3350.2515 KinEng = 659.0216 Temp = 304.2497 -PotEng = -4009.2731 E_bond = 0.4383 E_angle = 2.9344 -E_dihed = 0.5780 E_impro = 0.0000 E_vdwl = 779.2303 -E_coul = 14675.1998 E_long = -19467.6540 Press = 230.7772 -Volume = 10909.1484 -SHAKE stats (type/ave/delta) on step 306000 - 2 1.08992 1.72935e-07 - 4 0.944927 0 - 5 0.999923 5.57929e-06 - 6 109.47 0.00036968 ----------------- Step 306000 ----- CPU = 823.6379 (sec) ---------------- -TotEng = -3336.0617 KinEng = 662.2002 Temp = 305.7171 -PotEng = -3998.2618 E_bond = 0.4705 E_angle = 5.3900 -E_dihed = 0.4297 E_impro = 0.0000 E_vdwl = 782.4458 -E_coul = 14680.2232 E_long = -19467.2210 Press = 276.1429 -Volume = 11011.9643 -SHAKE stats (type/ave/delta) on step 307000 - 2 1.09004 2.22033e-07 - 4 0.945038 8.88178e-16 - 5 1.00004 3.89689e-06 - 6 109.47 0.000374356 ----------------- Step 307000 ----- CPU = 826.3415 (sec) ---------------- -TotEng = -3370.1073 KinEng = 661.0103 Temp = 305.1678 -PotEng = -4031.1176 E_bond = 0.0548 E_angle = 2.9694 -E_dihed = 0.1537 E_impro = 0.0000 E_vdwl = 744.3513 -E_coul = 14689.6566 E_long = -19468.3035 Press = -678.5327 -Volume = 11015.7414 -SHAKE stats (type/ave/delta) on step 308000 - 2 1.09009 8.46171e-07 - 4 0.945076 0 - 5 1.00008 5.20229e-06 - 6 109.47 0.00051733 ----------------- Step 308000 ----- CPU = 829.0506 (sec) ---------------- -TotEng = -3339.1724 KinEng = 649.0444 Temp = 299.6435 -PotEng = -3988.2167 E_bond = 0.2130 E_angle = 3.9533 -E_dihed = 1.4051 E_impro = 0.0000 E_vdwl = 690.3720 -E_coul = 14782.3584 E_long = -19466.5186 Press = -1709.2824 -Volume = 11087.4815 -SHAKE stats (type/ave/delta) on step 309000 - 2 1.0901 3.03918e-06 - 4 0.945085 0 - 5 1.00009 1.04804e-05 - 6 109.47 0.00124299 ----------------- Step 309000 ----- CPU = 831.8166 (sec) ---------------- -TotEng = -3347.8116 KinEng = 643.5655 Temp = 297.1141 -PotEng = -3991.3771 E_bond = 0.0247 E_angle = 0.8386 -E_dihed = 0.0180 E_impro = 0.0000 E_vdwl = 774.4011 -E_coul = 14699.6422 E_long = -19466.3019 Press = 524.7021 -Volume = 10862.9612 -SHAKE stats (type/ave/delta) on step 310000 - 2 1.09008 8.8738e-07 - 4 0.945069 1.66533e-15 - 5 1.00007 4.86655e-06 - 6 109.47 0.000429464 ----------------- Step 310000 ----- CPU = 834.4939 (sec) ---------------- -TotEng = -3359.8391 KinEng = 627.9363 Temp = 289.8986 -PotEng = -3987.7754 E_bond = 1.4535 E_angle = 4.8431 -E_dihed = 0.6048 E_impro = 0.0000 E_vdwl = 705.8632 -E_coul = 14764.8514 E_long = -19465.3915 Press = -1202.2498 -Volume = 10840.0179 -SHAKE stats (type/ave/delta) on step 311000 - 2 1.09009 2.94651e-06 - 4 0.945077 0 - 5 1.00008 8.89279e-06 - 6 109.47 0.000759973 ----------------- Step 311000 ----- CPU = 837.2449 (sec) ---------------- -TotEng = -3393.9643 KinEng = 624.1493 Temp = 288.1502 -PotEng = -4018.1136 E_bond = 0.8475 E_angle = 4.0460 -E_dihed = 1.5520 E_impro = 0.0000 E_vdwl = 816.5665 -E_coul = 14627.1336 E_long = -19468.2591 Press = 1244.4788 -Volume = 10830.0222 -SHAKE stats (type/ave/delta) on step 312000 - 2 1.08993 3.58489e-06 - 4 0.944939 0 - 5 0.999933 7.02838e-06 - 6 109.47 0.000758213 ----------------- Step 312000 ----- CPU = 840.1112 (sec) ---------------- -TotEng = -3347.2128 KinEng = 631.6893 Temp = 291.6312 -PotEng = -3978.9021 E_bond = 0.4415 E_angle = 4.6482 -E_dihed = 0.2582 E_impro = 0.0000 E_vdwl = 733.7794 -E_coul = 14749.1545 E_long = -19467.1838 Press = -747.4031 -Volume = 11027.7905 -SHAKE stats (type/ave/delta) on step 313000 - 2 1.09001 1.1189e-06 - 4 0.945012 0 - 5 1.00001 6.56693e-06 - 6 109.47 0.000547749 ----------------- Step 313000 ----- CPU = 842.8262 (sec) ---------------- -TotEng = -3382.7399 KinEng = 655.1756 Temp = 302.4741 -PotEng = -4037.9155 E_bond = 0.0098 E_angle = 1.8822 -E_dihed = 0.6633 E_impro = 0.0000 E_vdwl = 782.0920 -E_coul = 14645.9912 E_long = -19468.5539 Press = -100.3081 -Volume = 10980.3708 -SHAKE stats (type/ave/delta) on step 314000 - 2 1.09006 1.00275e-07 - 4 0.945056 0 - 5 1.00006 3.93127e-06 - 6 109.47 0.000346472 ----------------- Step 314000 ----- CPU = 845.4892 (sec) ---------------- -TotEng = -3339.7085 KinEng = 659.2235 Temp = 304.3429 -PotEng = -3998.9320 E_bond = 0.5373 E_angle = 3.4894 -E_dihed = 0.0484 E_impro = 0.0000 E_vdwl = 856.6379 -E_coul = 14609.0108 E_long = -19468.6557 Press = 1859.3808 -Volume = 10928.2108 -SHAKE stats (type/ave/delta) on step 315000 - 2 1.09001 1.23519e-06 - 4 0.945008 0 - 5 1.00001 7.54571e-06 - 6 109.47 0.000468049 ----------------- Step 315000 ----- CPU = 848.1574 (sec) ---------------- -TotEng = -3337.3464 KinEng = 666.8561 Temp = 307.8666 -PotEng = -4004.2025 E_bond = 1.1244 E_angle = 2.9882 -E_dihed = 0.6750 E_impro = 0.0000 E_vdwl = 783.5940 -E_coul = 14676.2205 E_long = -19468.8047 Press = 341.8010 -Volume = 11024.7663 -SHAKE stats (type/ave/delta) on step 316000 - 2 1.08992 3.02022e-07 - 4 0.944934 0 - 5 0.999931 4.91792e-06 - 6 109.47 0.000385445 ----------------- Step 316000 ----- CPU = 850.8477 (sec) ---------------- -TotEng = -3301.3974 KinEng = 631.4497 Temp = 291.5206 -PotEng = -3932.8471 E_bond = 2.1027 E_angle = 2.7767 -E_dihed = 2.9773 E_impro = 0.0000 E_vdwl = 718.1711 -E_coul = 14810.5046 E_long = -19469.3795 Press = -704.7816 -Volume = 11031.9591 -SHAKE stats (type/ave/delta) on step 317000 - 2 1.08996 6.50741e-07 - 4 0.944961 0 - 5 0.99996 5.52138e-06 - 6 109.47 0.000465085 ----------------- Step 317000 ----- CPU = 853.4856 (sec) ---------------- -TotEng = -3295.2918 KinEng = 670.1980 Temp = 309.4095 -PotEng = -3965.4898 E_bond = 0.4550 E_angle = 3.7425 -E_dihed = 1.3566 E_impro = 0.0000 E_vdwl = 723.0434 -E_coul = 14771.7609 E_long = -19465.8482 Press = -248.1459 -Volume = 10873.2715 -SHAKE stats (type/ave/delta) on step 318000 - 2 1.08991 9.09897e-07 - 4 0.94492 0 - 5 0.999915 3.77558e-06 - 6 109.47 0.000427755 ----------------- Step 318000 ----- CPU = 856.2933 (sec) ---------------- -TotEng = -3314.1130 KinEng = 635.1546 Temp = 293.2310 -PotEng = -3949.2676 E_bond = 0.2033 E_angle = 3.9089 -E_dihed = 0.1072 E_impro = 0.0000 E_vdwl = 782.1918 -E_coul = 14727.1040 E_long = -19462.7829 Press = 559.7512 -Volume = 10950.5976 -SHAKE stats (type/ave/delta) on step 319000 - 2 1.08994 3.48913e-07 - 4 0.944944 0 - 5 0.999942 4.92522e-06 - 6 109.47 0.000426964 ----------------- Step 319000 ----- CPU = 859.0142 (sec) ---------------- -TotEng = -3409.9322 KinEng = 629.2908 Temp = 290.5239 -PotEng = -4039.2230 E_bond = 2.6556 E_angle = 5.8600 -E_dihed = 0.7086 E_impro = 0.0000 E_vdwl = 772.3380 -E_coul = 14647.8161 E_long = -19468.6014 Press = -471.5164 -Volume = 10851.3500 -SHAKE stats (type/ave/delta) on step 320000 - 2 1.08999 1.20733e-06 - 4 0.944988 0 - 5 0.999988 5.81439e-06 - 6 109.47 0.000458582 ----------------- Step 320000 ----- CPU = 861.7420 (sec) ---------------- -TotEng = -3364.0797 KinEng = 632.3560 Temp = 291.9390 -PotEng = -3996.4357 E_bond = 2.7160 E_angle = 2.3350 -E_dihed = 0.2265 E_impro = 0.0000 E_vdwl = 762.6013 -E_coul = 14703.8006 E_long = -19468.1150 Press = 53.1252 -Volume = 10937.4441 -SHAKE stats (type/ave/delta) on step 321000 - 2 1.09005 5.68752e-07 - 4 0.945046 0 - 5 1.00005 5.5802e-06 - 6 109.47 0.000405248 ----------------- Step 321000 ----- CPU = 864.4111 (sec) ---------------- -TotEng = -3382.0678 KinEng = 612.7043 Temp = 282.8664 -PotEng = -3994.7722 E_bond = 2.1613 E_angle = 3.5267 -E_dihed = 0.2040 E_impro = 0.0000 E_vdwl = 787.0258 -E_coul = 14679.4143 E_long = -19467.1042 Press = 475.9052 -Volume = 10714.2459 -SHAKE stats (type/ave/delta) on step 322000 - 2 1.08996 3.36462e-06 - 4 0.944969 0 - 5 0.999967 9.23062e-06 - 6 109.47 0.000799187 ----------------- Step 322000 ----- CPU = 867.1016 (sec) ---------------- -TotEng = -3318.2463 KinEng = 656.6986 Temp = 303.1772 -PotEng = -3974.9449 E_bond = 0.8437 E_angle = 3.9985 -E_dihed = 0.2637 E_impro = 0.0000 E_vdwl = 765.0970 -E_coul = 14719.4217 E_long = -19464.5695 Press = 357.7179 -Volume = 10888.9177 -SHAKE stats (type/ave/delta) on step 323000 - 2 1.09008 2.63303e-06 - 4 0.94507 0 - 5 1.00007 8.31715e-06 - 6 109.47 0.00066973 ----------------- Step 323000 ----- CPU = 869.8939 (sec) ---------------- -TotEng = -3297.2709 KinEng = 674.5421 Temp = 311.4150 -PotEng = -3971.8129 E_bond = 0.4381 E_angle = 1.8033 -E_dihed = 0.1979 E_impro = 0.0000 E_vdwl = 764.9343 -E_coul = 14727.2247 E_long = -19466.4113 Press = -194.4735 -Volume = 11113.4891 -SHAKE stats (type/ave/delta) on step 324000 - 2 1.08984 2.59142e-06 - 4 0.944865 0 - 5 0.999858 9.57395e-06 - 6 109.47 0.000634773 ----------------- Step 324000 ----- CPU = 872.5437 (sec) ---------------- -TotEng = -3365.0566 KinEng = 665.0258 Temp = 307.0216 -PotEng = -4030.0825 E_bond = 0.9129 E_angle = 1.4886 -E_dihed = 0.4827 E_impro = 0.0000 E_vdwl = 770.1345 -E_coul = 14663.7342 E_long = -19466.8353 Press = -171.3378 -Volume = 10892.4675 -SHAKE stats (type/ave/delta) on step 325000 - 2 1.08992 5.63258e-06 - 4 0.944928 0 - 5 0.999926 1.2685e-05 - 6 109.47 0.00116575 ----------------- Step 325000 ----- CPU = 875.1643 (sec) ---------------- -TotEng = -3339.6480 KinEng = 648.5574 Temp = 299.4187 -PotEng = -3988.2054 E_bond = 0.0425 E_angle = 4.2225 -E_dihed = 0.5124 E_impro = 0.0000 E_vdwl = 715.2559 -E_coul = 14761.0683 E_long = -19469.3069 Press = -681.4365 -Volume = 10797.2782 -SHAKE stats (type/ave/delta) on step 326000 - 2 1.09001 1.13942e-06 - 4 0.945013 0 - 5 1.00001 4.37748e-06 - 6 109.47 0.000439175 ----------------- Step 326000 ----- CPU = 877.8556 (sec) ---------------- -TotEng = -3368.1890 KinEng = 645.9943 Temp = 298.2354 -PotEng = -4014.1834 E_bond = 0.2408 E_angle = 4.0643 -E_dihed = 0.3215 E_impro = 0.0000 E_vdwl = 794.8233 -E_coul = 14655.0705 E_long = -19468.7037 Press = 746.1915 -Volume = 10778.7408 -SHAKE stats (type/ave/delta) on step 327000 - 2 1.09012 1.82628e-06 - 4 0.945104 0 - 5 1.00011 7.50842e-06 - 6 109.47 0.000720465 ----------------- Step 327000 ----- CPU = 880.5608 (sec) ---------------- -TotEng = -3366.3607 KinEng = 651.1725 Temp = 300.6260 -PotEng = -4017.5332 E_bond = 0.1140 E_angle = 4.6278 -E_dihed = 1.4439 E_impro = 0.0000 E_vdwl = 837.9077 -E_coul = 14608.1386 E_long = -19469.7652 Press = 1158.4486 -Volume = 10874.3343 -SHAKE stats (type/ave/delta) on step 328000 - 2 1.0901 1.11109e-06 - 4 0.945083 0 - 5 1.00009 8.19341e-06 - 6 109.47 0.000775388 ----------------- Step 328000 ----- CPU = 883.1807 (sec) ---------------- -TotEng = -3355.1893 KinEng = 635.8091 Temp = 293.5332 -PotEng = -3990.9984 E_bond = 0.5332 E_angle = 6.9000 -E_dihed = 1.9586 E_impro = 0.0000 E_vdwl = 748.3618 -E_coul = 14716.6398 E_long = -19465.3918 Press = -417.9874 -Volume = 10928.5897 -SHAKE stats (type/ave/delta) on step 329000 - 2 1.08999 6.8227e-07 - 4 0.944993 0 - 5 0.999993 5.54533e-06 - 6 109.47 0.000430147 ----------------- Step 329000 ----- CPU = 885.9196 (sec) ---------------- -TotEng = -3212.1171 KinEng = 673.8949 Temp = 311.1162 -PotEng = -3886.0120 E_bond = 0.1316 E_angle = 5.5436 -E_dihed = 0.2441 E_impro = 0.0000 E_vdwl = 754.4220 -E_coul = 14821.1348 E_long = -19467.4881 Press = 650.8562 -Volume = 10996.8655 -SHAKE stats (type/ave/delta) on step 330000 - 2 1.09005 6.8893e-06 - 4 0.945049 0 - 5 1.00005 1.83176e-05 - 6 109.47 0.0012439 ----------------- Step 330000 ----- CPU = 888.6273 (sec) ---------------- -TotEng = -3328.6077 KinEng = 668.0282 Temp = 308.4077 -PotEng = -3996.6359 E_bond = 0.4530 E_angle = 4.7329 -E_dihed = 1.7721 E_impro = 0.0000 E_vdwl = 779.5085 -E_coul = 14681.9081 E_long = -19465.0105 Press = 70.7555 -Volume = 11129.2155 -SHAKE stats (type/ave/delta) on step 331000 - 2 1.09002 1.33389e-06 - 4 0.94502 0 - 5 1.00002 8.94663e-06 - 6 109.47 0.000800509 ----------------- Step 331000 ----- CPU = 891.3281 (sec) ---------------- -TotEng = -3310.3199 KinEng = 646.2573 Temp = 298.3568 -PotEng = -3956.5772 E_bond = 0.7640 E_angle = 5.6218 -E_dihed = 1.6543 E_impro = 0.0000 E_vdwl = 779.6108 -E_coul = 14721.8089 E_long = -19466.0369 Press = 797.4301 -Volume = 10902.3427 -SHAKE stats (type/ave/delta) on step 332000 - 2 1.09006 2.9743e-06 - 4 0.945057 0 - 5 1.00006 1.02494e-05 - 6 109.47 0.000663706 ----------------- Step 332000 ----- CPU = 894.0282 (sec) ---------------- -TotEng = -3344.3766 KinEng = 658.7485 Temp = 304.1236 -PotEng = -4003.1251 E_bond = 0.3109 E_angle = 3.1440 -E_dihed = 0.1905 E_impro = 0.0000 E_vdwl = 737.7783 -E_coul = 14722.2867 E_long = -19466.8355 Press = -792.4808 -Volume = 11089.6206 -SHAKE stats (type/ave/delta) on step 333000 - 2 1.09002 1.32964e-06 - 4 0.945014 0 - 5 1.00001 5.50274e-06 - 6 109.47 0.000565781 ----------------- Step 333000 ----- CPU = 896.6079 (sec) ---------------- -TotEng = -3361.6523 KinEng = 650.1274 Temp = 300.1435 -PotEng = -4011.7796 E_bond = 1.0175 E_angle = 3.2741 -E_dihed = 0.5347 E_impro = 0.0000 E_vdwl = 768.7568 -E_coul = 14680.2494 E_long = -19465.6123 Press = 182.5483 -Volume = 10959.6291 -SHAKE stats (type/ave/delta) on step 334000 - 2 1.08995 6.04976e-06 - 4 0.944956 0 - 5 0.999952 1.35853e-05 - 6 109.47 0.00141198 ----------------- Step 334000 ----- CPU = 899.4131 (sec) ---------------- -TotEng = -3306.5196 KinEng = 688.8709 Temp = 318.0301 -PotEng = -3995.3904 E_bond = 0.7042 E_angle = 2.4117 -E_dihed = 0.8965 E_impro = 0.0000 E_vdwl = 715.0234 -E_coul = 14751.8456 E_long = -19466.2718 Press = -1199.3276 -Volume = 11184.4973 -SHAKE stats (type/ave/delta) on step 335000 - 2 1.08996 2.24982e-06 - 4 0.944964 0 - 5 0.999962 1.17783e-05 - 6 109.47 0.000816638 ----------------- Step 335000 ----- CPU = 902.0645 (sec) ---------------- -TotEng = -3390.0542 KinEng = 646.4390 Temp = 298.4407 -PotEng = -4036.4932 E_bond = 1.2502 E_angle = 7.1747 -E_dihed = 0.4934 E_impro = 0.0000 E_vdwl = 778.1924 -E_coul = 14642.3823 E_long = -19465.9862 Press = 146.1029 -Volume = 10835.0168 -SHAKE stats (type/ave/delta) on step 336000 - 2 1.08996 1.92055e-07 - 4 0.944963 0 - 5 0.999962 3.44357e-06 - 6 109.47 0.000371298 ----------------- Step 336000 ----- CPU = 904.7581 (sec) ---------------- -TotEng = -3302.5971 KinEng = 664.3781 Temp = 306.7226 -PotEng = -3966.9751 E_bond = 2.9298 E_angle = 2.3411 -E_dihed = 0.3699 E_impro = 0.0000 E_vdwl = 707.9574 -E_coul = 14787.1757 E_long = -19467.7490 Press = -856.4859 -Volume = 10946.0098 -SHAKE stats (type/ave/delta) on step 337000 - 2 1.09008 1.06432e-06 - 4 0.945071 0 - 5 1.00007 7.10141e-06 - 6 109.47 0.000555308 ----------------- Step 337000 ----- CPU = 907.4461 (sec) ---------------- -TotEng = -3343.4487 KinEng = 624.5172 Temp = 288.3201 -PotEng = -3967.9659 E_bond = 2.0826 E_angle = 3.6104 -E_dihed = 0.8057 E_impro = 0.0000 E_vdwl = 748.1957 -E_coul = 14741.5579 E_long = -19464.2183 Press = -359.1988 -Volume = 11032.8947 -SHAKE stats (type/ave/delta) on step 338000 - 2 1.08992 5.84899e-07 - 4 0.944932 0 - 5 0.999928 4.25645e-06 - 6 109.47 0.000356175 ----------------- Step 338000 ----- CPU = 910.1824 (sec) ---------------- -TotEng = -3374.3234 KinEng = 638.3469 Temp = 294.7048 -PotEng = -4012.6703 E_bond = 2.0527 E_angle = 4.7614 -E_dihed = 0.2649 E_impro = 0.0000 E_vdwl = 784.9482 -E_coul = 14662.6229 E_long = -19467.3204 Press = -491.6234 -Volume = 11222.1889 -SHAKE stats (type/ave/delta) on step 339000 - 2 1.08995 2.27162e-06 - 4 0.944958 0 - 5 0.999956 4.36446e-06 - 6 109.47 0.000431321 ----------------- Step 339000 ----- CPU = 912.9015 (sec) ---------------- -TotEng = -3410.6410 KinEng = 632.9738 Temp = 292.2242 -PotEng = -4043.6147 E_bond = 1.0067 E_angle = 6.6249 -E_dihed = 1.1912 E_impro = 0.0000 E_vdwl = 753.8529 -E_coul = 14663.6740 E_long = -19469.9644 Press = -565.1022 -Volume = 10961.7174 -SHAKE stats (type/ave/delta) on step 340000 - 2 1.09014 2.68229e-06 - 4 0.945126 0 - 5 1.00013 8.09358e-06 - 6 109.47 0.000720221 ----------------- Step 340000 ----- CPU = 915.6470 (sec) ---------------- -TotEng = -3317.6632 KinEng = 647.2916 Temp = 298.8343 -PotEng = -3964.9547 E_bond = 0.0788 E_angle = 4.2920 -E_dihed = 0.2514 E_impro = 0.0000 E_vdwl = 792.3375 -E_coul = 14705.3361 E_long = -19467.2506 Press = 298.7582 -Volume = 11291.9944 -SHAKE stats (type/ave/delta) on step 341000 - 2 1.09003 4.79101e-07 - 4 0.945024 0 - 5 1.00003 3.91826e-06 - 6 109.47 0.000406863 ----------------- Step 341000 ----- CPU = 918.4071 (sec) ---------------- -TotEng = -3327.2010 KinEng = 654.1997 Temp = 302.0236 -PotEng = -3981.4007 E_bond = 0.3149 E_angle = 3.9957 -E_dihed = 0.8049 E_impro = 0.0000 E_vdwl = 705.1602 -E_coul = 14775.1317 E_long = -19466.8081 Press = -1342.4835 -Volume = 11109.1943 -SHAKE stats (type/ave/delta) on step 342000 - 2 1.09 1.4809e-06 - 4 0.945003 0 - 5 1 8.06942e-06 - 6 109.47 0.000771178 ----------------- Step 342000 ----- CPU = 921.0956 (sec) ---------------- -TotEng = -3366.8393 KinEng = 624.7555 Temp = 288.4301 -PotEng = -3991.5948 E_bond = 0.0866 E_angle = 3.9148 -E_dihed = 0.3721 E_impro = 0.0000 E_vdwl = 767.6593 -E_coul = 14702.2531 E_long = -19465.8807 Press = 99.4372 -Volume = 11018.1098 -SHAKE stats (type/ave/delta) on step 343000 - 2 1.09001 2.83625e-07 - 4 0.945007 0 - 5 1.00001 3.78773e-06 - 6 109.47 0.000391508 ----------------- Step 343000 ----- CPU = 923.7925 (sec) ---------------- -TotEng = -3341.3425 KinEng = 681.9519 Temp = 314.8359 -PotEng = -4023.2945 E_bond = 0.6903 E_angle = 3.2758 -E_dihed = 0.1916 E_impro = 0.0000 E_vdwl = 763.6369 -E_coul = 14677.2597 E_long = -19468.3486 Press = 92.4013 -Volume = 10835.4442 -SHAKE stats (type/ave/delta) on step 344000 - 2 1.09014 2.27267e-06 - 4 0.945124 0 - 5 1.00013 1.53733e-05 - 6 109.47 0.00136366 ----------------- Step 344000 ----- CPU = 926.4078 (sec) ---------------- -TotEng = -3415.0028 KinEng = 632.9716 Temp = 292.2232 -PotEng = -4047.9744 E_bond = 2.5531 E_angle = 5.0313 -E_dihed = 1.3133 E_impro = 0.0000 E_vdwl = 777.7455 -E_coul = 14634.6437 E_long = -19469.2613 Press = -47.0369 -Volume = 10885.6198 -SHAKE stats (type/ave/delta) on step 345000 - 2 1.09002 1.9288e-06 - 4 0.945016 0 - 5 1.00002 8.22253e-06 - 6 109.47 0.000713849 ----------------- Step 345000 ----- CPU = 929.1431 (sec) ---------------- -TotEng = -3387.2634 KinEng = 632.7788 Temp = 292.1342 -PotEng = -4020.0423 E_bond = 1.1985 E_angle = 6.8877 -E_dihed = 1.0649 E_impro = 0.0000 E_vdwl = 776.4534 -E_coul = 14659.9323 E_long = -19465.5789 Press = 108.3804 -Volume = 10701.2064 -SHAKE stats (type/ave/delta) on step 346000 - 2 1.09001 1.45875e-06 - 4 0.945005 0 - 5 1.00001 4.68878e-06 - 6 109.47 0.000479483 ----------------- Step 346000 ----- CPU = 931.8356 (sec) ---------------- -TotEng = -3312.9680 KinEng = 638.4123 Temp = 294.7350 -PotEng = -3951.3803 E_bond = 2.2900 E_angle = 4.4279 -E_dihed = 0.2658 E_impro = 0.0000 E_vdwl = 739.1053 -E_coul = 14768.0294 E_long = -19465.4986 Press = -82.3632 -Volume = 11036.1163 -SHAKE stats (type/ave/delta) on step 347000 - 2 1.09002 5.46221e-07 - 4 0.945014 0 - 5 1.00002 4.41488e-06 - 6 109.47 0.000396851 ----------------- Step 347000 ----- CPU = 934.4948 (sec) ---------------- -TotEng = -3287.3818 KinEng = 654.3915 Temp = 302.1121 -PotEng = -3941.7733 E_bond = 1.4609 E_angle = 6.0002 -E_dihed = 1.2050 E_impro = 0.0000 E_vdwl = 697.3132 -E_coul = 14818.9522 E_long = -19466.7049 Press = -1246.4872 -Volume = 11414.1756 -SHAKE stats (type/ave/delta) on step 348000 - 2 1.09007 4.17791e-06 - 4 0.945058 0 - 5 1.00006 7.32436e-06 - 6 109.47 0.000674281 ----------------- Step 348000 ----- CPU = 937.2127 (sec) ---------------- -TotEng = -3317.3458 KinEng = 650.4552 Temp = 300.2948 -PotEng = -3967.8010 E_bond = 0.5315 E_angle = 3.4056 -E_dihed = 0.5273 E_impro = 0.0000 E_vdwl = 775.6981 -E_coul = 14717.5822 E_long = -19465.5459 Press = 510.9560 -Volume = 10918.0736 -SHAKE stats (type/ave/delta) on step 349000 - 2 1.09017 7.72317e-07 - 4 0.945144 0 - 5 1.00015 6.19883e-06 - 6 109.47 0.000433121 ----------------- Step 349000 ----- CPU = 939.9092 (sec) ---------------- -TotEng = -3274.9018 KinEng = 655.1956 Temp = 302.4833 -PotEng = -3930.0974 E_bond = 0.9236 E_angle = 4.3456 -E_dihed = 0.4731 E_impro = 0.0000 E_vdwl = 702.8285 -E_coul = 14827.0199 E_long = -19465.6881 Press = -738.4779 -Volume = 11167.7562 -SHAKE stats (type/ave/delta) on step 350000 - 2 1.09003 1.11766e-06 - 4 0.945026 0 - 5 1.00003 6.00672e-06 - 6 109.47 0.000613129 ----------------- Step 350000 ----- CPU = 942.5079 (sec) ---------------- -TotEng = -3399.7428 KinEng = 637.9580 Temp = 294.5252 -PotEng = -4037.7008 E_bond = 0.1702 E_angle = 6.4291 -E_dihed = 0.5683 E_impro = 0.0000 E_vdwl = 755.6784 -E_coul = 14665.5633 E_long = -19466.1100 Press = -617.8122 -Volume = 11079.0008 -SHAKE stats (type/ave/delta) on step 351000 - 2 1.08996 1.88426e-06 - 4 0.944967 0 - 5 0.999966 7.4132e-06 - 6 109.47 0.000585267 ----------------- Step 351000 ----- CPU = 945.1251 (sec) ---------------- -TotEng = -3385.9427 KinEng = 636.1024 Temp = 293.6686 -PotEng = -4022.0451 E_bond = 0.9314 E_angle = 3.7371 -E_dihed = 0.1216 E_impro = 0.0000 E_vdwl = 771.5525 -E_coul = 14670.5585 E_long = -19468.9462 Press = 139.6987 -Volume = 10892.0622 -SHAKE stats (type/ave/delta) on step 352000 - 2 1.09006 2.44218e-06 - 4 0.945052 0 - 5 1.00006 1.2263e-05 - 6 109.47 0.00119858 ----------------- Step 352000 ----- CPU = 947.8395 (sec) ---------------- -TotEng = -3371.4335 KinEng = 639.1210 Temp = 295.0622 -PotEng = -4010.5545 E_bond = 0.6856 E_angle = 5.6113 -E_dihed = 0.7708 E_impro = 0.0000 E_vdwl = 694.9808 -E_coul = 14753.6905 E_long = -19466.2935 Press = -1454.4848 -Volume = 10929.1259 -SHAKE stats (type/ave/delta) on step 353000 - 2 1.09011 9.46468e-07 - 4 0.945095 0 - 5 1.0001 4.82313e-06 - 6 109.47 0.000432768 ----------------- Step 353000 ----- CPU = 950.4860 (sec) ---------------- -TotEng = -3314.8368 KinEng = 650.8404 Temp = 300.4727 -PotEng = -3965.6773 E_bond = 1.6977 E_angle = 4.8760 -E_dihed = 0.1757 E_impro = 0.0000 E_vdwl = 831.4176 -E_coul = 14662.6648 E_long = -19466.5090 Press = 1432.5463 -Volume = 11049.7969 -SHAKE stats (type/ave/delta) on step 354000 - 2 1.09004 2.12099e-06 - 4 0.945035 0 - 5 1.00004 1.05706e-05 - 6 109.47 0.000965548 ----------------- Step 354000 ----- CPU = 953.0883 (sec) ---------------- -TotEng = -3401.5083 KinEng = 637.0487 Temp = 294.1055 -PotEng = -4038.5570 E_bond = 2.6128 E_angle = 6.1221 -E_dihed = 0.3254 E_impro = 0.0000 E_vdwl = 750.1738 -E_coul = 14668.4753 E_long = -19466.2664 Press = -1023.1951 -Volume = 10986.5158 -SHAKE stats (type/ave/delta) on step 355000 - 2 1.09 6.14829e-07 - 4 0.945003 0 - 5 1 3.98214e-06 - 6 109.47 0.000383299 ----------------- Step 355000 ----- CPU = 955.7809 (sec) ---------------- -TotEng = -3369.8659 KinEng = 623.3221 Temp = 287.7683 -PotEng = -3993.1880 E_bond = 0.7477 E_angle = 6.9271 -E_dihed = 0.2348 E_impro = 0.0000 E_vdwl = 726.7350 -E_coul = 14740.5220 E_long = -19468.3548 Press = -801.1192 -Volume = 11016.4246 -SHAKE stats (type/ave/delta) on step 356000 - 2 1.0899 3.78999e-06 - 4 0.944916 0 - 5 0.999913 8.90211e-06 - 6 109.47 0.000980277 ----------------- Step 356000 ----- CPU = 958.4295 (sec) ---------------- -TotEng = -3334.1636 KinEng = 655.2523 Temp = 302.5095 -PotEng = -3989.4159 E_bond = 0.0437 E_angle = 7.7556 -E_dihed = 0.3596 E_impro = 0.0000 E_vdwl = 776.1393 -E_coul = 14693.3559 E_long = -19467.0699 Press = 129.2618 -Volume = 11059.9174 -SHAKE stats (type/ave/delta) on step 357000 - 2 1.09002 3.6738e-06 - 4 0.94502 0 - 5 1.00002 9.23262e-06 - 6 109.47 0.000792968 ----------------- Step 357000 ----- CPU = 961.1164 (sec) ---------------- -TotEng = -3339.7960 KinEng = 641.0265 Temp = 295.9419 -PotEng = -3980.8225 E_bond = 0.1237 E_angle = 3.4086 -E_dihed = 0.1114 E_impro = 0.0000 E_vdwl = 745.2744 -E_coul = 14739.4441 E_long = -19469.1848 Press = -12.9842 -Volume = 10745.7417 -SHAKE stats (type/ave/delta) on step 358000 - 2 1.09006 2.08559e-06 - 4 0.945044 0 - 5 1.00005 1.84419e-05 - 6 109.47 0.0011913 ----------------- Step 358000 ----- CPU = 963.8939 (sec) ---------------- -TotEng = -3327.3999 KinEng = 660.0971 Temp = 304.7462 -PotEng = -3987.4970 E_bond = 0.3376 E_angle = 4.8419 -E_dihed = 0.5609 E_impro = 0.0000 E_vdwl = 760.3477 -E_coul = 14710.3844 E_long = -19463.9695 Press = -44.2625 -Volume = 10944.0891 -SHAKE stats (type/ave/delta) on step 359000 - 2 1.09006 1.83317e-06 - 4 0.94505 0 - 5 1.00005 8.33848e-06 - 6 109.47 0.000553512 ----------------- Step 359000 ----- CPU = 966.6707 (sec) ---------------- -TotEng = -3357.2860 KinEng = 655.9088 Temp = 302.8126 -PotEng = -4013.1948 E_bond = 0.2150 E_angle = 2.8234 -E_dihed = 0.3255 E_impro = 0.0000 E_vdwl = 763.6680 -E_coul = 14689.1459 E_long = -19469.3726 Press = -93.1801 -Volume = 11074.4136 -SHAKE stats (type/ave/delta) on step 360000 - 2 1.09002 2.25526e-07 - 4 0.945015 0 - 5 1.00002 3.77303e-06 - 6 109.47 0.00042438 ----------------- Step 360000 ----- CPU = 969.4070 (sec) ---------------- -TotEng = -3369.1698 KinEng = 637.2091 Temp = 294.1795 -PotEng = -4006.3789 E_bond = 0.0923 E_angle = 5.7442 -E_dihed = 0.3668 E_impro = 0.0000 E_vdwl = 849.3863 -E_coul = 14607.5070 E_long = -19469.4756 Press = 1774.0683 -Volume = 10904.1404 -SHAKE stats (type/ave/delta) on step 361000 - 2 1.08996 4.67041e-07 - 4 0.944969 0 - 5 0.999968 4.39502e-06 - 6 109.47 0.000354391 ----------------- Step 361000 ----- CPU = 972.2221 (sec) ---------------- -TotEng = -3296.4424 KinEng = 659.7387 Temp = 304.5807 -PotEng = -3956.1811 E_bond = 0.9153 E_angle = 4.1237 -E_dihed = 0.4240 E_impro = 0.0000 E_vdwl = 774.8146 -E_coul = 14731.2038 E_long = -19467.6625 Press = 287.3061 -Volume = 10995.6161 -SHAKE stats (type/ave/delta) on step 362000 - 2 1.08998 1.46499e-06 - 4 0.944984 0 - 5 0.999984 9.90818e-06 - 6 109.47 0.00103998 ----------------- Step 362000 ----- CPU = 975.0414 (sec) ---------------- -TotEng = -3347.5368 KinEng = 654.9870 Temp = 302.3870 -PotEng = -4002.5237 E_bond = 3.9537 E_angle = 8.0625 -E_dihed = 0.2905 E_impro = 0.0000 E_vdwl = 774.4319 -E_coul = 14676.0365 E_long = -19465.2988 Press = 166.1616 -Volume = 11028.2270 -SHAKE stats (type/ave/delta) on step 363000 - 2 1.08998 3.45225e-07 - 4 0.944984 0 - 5 0.999984 5.0977e-06 - 6 109.47 0.000475043 ----------------- Step 363000 ----- CPU = 977.8132 (sec) ---------------- -TotEng = -3352.9671 KinEng = 650.0242 Temp = 300.0959 -PotEng = -4002.9914 E_bond = 0.1663 E_angle = 4.7504 -E_dihed = 0.7902 E_impro = 0.0000 E_vdwl = 783.6214 -E_coul = 14677.7374 E_long = -19470.0570 Press = 711.4342 -Volume = 10803.7555 -SHAKE stats (type/ave/delta) on step 364000 - 2 1.08989 2.53983e-06 - 4 0.944907 0 - 5 0.999903 5.41797e-06 - 6 109.47 0.000492059 ----------------- Step 364000 ----- CPU = 980.5652 (sec) ---------------- -TotEng = -3357.3967 KinEng = 653.9766 Temp = 301.9206 -PotEng = -4011.3733 E_bond = 0.4003 E_angle = 5.7410 -E_dihed = 0.1519 E_impro = 0.0000 E_vdwl = 718.0518 -E_coul = 14734.5478 E_long = -19470.2661 Press = -1265.9203 -Volume = 11156.2090 -SHAKE stats (type/ave/delta) on step 365000 - 2 1.09004 1.27812e-06 - 4 0.945032 0 - 5 1.00003 1.08206e-05 - 6 109.47 0.000794156 ----------------- Step 365000 ----- CPU = 983.2964 (sec) ---------------- -TotEng = -3419.2398 KinEng = 644.0601 Temp = 297.3424 -PotEng = -4063.2999 E_bond = 1.5633 E_angle = 6.8155 -E_dihed = 1.2229 E_impro = 0.0000 E_vdwl = 781.6738 -E_coul = 14613.1076 E_long = -19467.6830 Press = 159.9916 -Volume = 10753.4193 -SHAKE stats (type/ave/delta) on step 366000 - 2 1.08995 2.1569e-06 - 4 0.94496 0 - 5 0.999958 8.32702e-06 - 6 109.47 0.000554719 ----------------- Step 366000 ----- CPU = 986.1308 (sec) ---------------- -TotEng = -3378.4771 KinEng = 637.5595 Temp = 294.3413 -PotEng = -4016.0366 E_bond = 0.8834 E_angle = 1.9541 -E_dihed = 0.2897 E_impro = 0.0000 E_vdwl = 738.5970 -E_coul = 14707.7320 E_long = -19465.4928 Press = -736.1266 -Volume = 10857.8953 -SHAKE stats (type/ave/delta) on step 367000 - 2 1.08994 7.58843e-07 - 4 0.944951 0 - 5 0.999949 8.09858e-06 - 6 109.47 0.000593692 ----------------- Step 367000 ----- CPU = 988.9282 (sec) ---------------- -TotEng = -3342.7823 KinEng = 654.9919 Temp = 302.3893 -PotEng = -3997.7742 E_bond = 0.8719 E_angle = 7.1767 -E_dihed = 0.6044 E_impro = 0.0000 E_vdwl = 772.0873 -E_coul = 14690.9189 E_long = -19469.4334 Press = -218.7313 -Volume = 10997.9969 -SHAKE stats (type/ave/delta) on step 368000 - 2 1.09005 1.52079e-06 - 4 0.945038 0 - 5 1.00004 8.41766e-06 - 6 109.47 0.000848848 ----------------- Step 368000 ----- CPU = 991.7272 (sec) ---------------- -TotEng = -3345.9219 KinEng = 648.2436 Temp = 299.2738 -PotEng = -3994.1654 E_bond = 0.5672 E_angle = 5.5836 -E_dihed = 0.6511 E_impro = 0.0000 E_vdwl = 750.3478 -E_coul = 14717.2067 E_long = -19468.5218 Press = -235.9083 -Volume = 11045.7896 -SHAKE stats (type/ave/delta) on step 369000 - 2 1.08994 8.43201e-07 - 4 0.944946 0 - 5 0.999944 3.98124e-06 - 6 109.47 0.000445112 ----------------- Step 369000 ----- CPU = 994.6177 (sec) ---------------- -TotEng = -3335.5344 KinEng = 662.9092 Temp = 306.0445 -PotEng = -3998.4436 E_bond = 0.9808 E_angle = 6.9282 -E_dihed = 0.3194 E_impro = 0.0000 E_vdwl = 740.7515 -E_coul = 14723.0208 E_long = -19470.4442 Press = -436.9377 -Volume = 10847.2616 -SHAKE stats (type/ave/delta) on step 370000 - 2 1.09006 1.01103e-06 - 4 0.945056 0 - 5 1.00006 6.21558e-06 - 6 109.47 0.00063718 ----------------- Step 370000 ----- CPU = 997.3175 (sec) ---------------- -TotEng = -3254.6400 KinEng = 675.7185 Temp = 311.9581 -PotEng = -3930.3585 E_bond = 0.1022 E_angle = 9.1161 -E_dihed = 0.5203 E_impro = 0.0000 E_vdwl = 730.4330 -E_coul = 14796.0322 E_long = -19466.5623 Press = 80.5384 -Volume = 10763.5452 -SHAKE stats (type/ave/delta) on step 371000 - 2 1.08994 2.83379e-07 - 4 0.944951 0 - 5 0.999949 3.5764e-06 - 6 109.47 0.000361228 ----------------- Step 371000 ----- CPU = 1000.0326 (sec) ---------------- -TotEng = -3352.0316 KinEng = 632.9920 Temp = 292.2326 -PotEng = -3985.0236 E_bond = 0.1805 E_angle = 4.9569 -E_dihed = 0.0853 E_impro = 0.0000 E_vdwl = 742.0166 -E_coul = 14736.5036 E_long = -19468.7665 Press = -712.1643 -Volume = 11082.2073 -SHAKE stats (type/ave/delta) on step 372000 - 2 1.0901 6.25951e-07 - 4 0.945085 0 - 5 1.00009 4.47357e-06 - 6 109.47 0.000420809 ----------------- Step 372000 ----- CPU = 1002.8004 (sec) ---------------- -TotEng = -3306.7504 KinEng = 671.4664 Temp = 309.9950 -PotEng = -3978.2168 E_bond = 1.9042 E_angle = 5.2215 -E_dihed = 0.5874 E_impro = 0.0000 E_vdwl = 713.4409 -E_coul = 14767.6183 E_long = -19466.9892 Press = -845.9743 -Volume = 11214.4186 -SHAKE stats (type/ave/delta) on step 373000 - 2 1.09 3.24827e-06 - 4 0.944998 0 - 5 0.999998 6.92606e-06 - 6 109.47 0.00069472 ----------------- Step 373000 ----- CPU = 1005.5416 (sec) ---------------- -TotEng = -3361.6838 KinEng = 631.3349 Temp = 291.4676 -PotEng = -3993.0187 E_bond = 0.1134 E_angle = 6.9139 -E_dihed = 1.1393 E_impro = 0.0000 E_vdwl = 739.7107 -E_coul = 14726.9502 E_long = -19467.8462 Press = -513.7889 -Volume = 10953.0287 -SHAKE stats (type/ave/delta) on step 374000 - 2 1.0901 4.97158e-06 - 4 0.945091 0 - 5 1.0001 1.20657e-05 - 6 109.47 0.000925909 ----------------- Step 374000 ----- CPU = 1008.2630 (sec) ---------------- -TotEng = -3354.1355 KinEng = 657.7620 Temp = 303.6681 -PotEng = -4011.8974 E_bond = 0.2963 E_angle = 6.1474 -E_dihed = 0.1327 E_impro = 0.0000 E_vdwl = 785.3664 -E_coul = 14663.1365 E_long = -19466.9767 Press = 481.1739 -Volume = 10852.3280 -SHAKE stats (type/ave/delta) on step 375000 - 2 1.08984 2.20793e-06 - 4 0.944866 0 - 5 0.999856 6.63647e-06 - 6 109.47 0.000610522 ----------------- Step 375000 ----- CPU = 1010.8709 (sec) ---------------- -TotEng = -3323.3378 KinEng = 647.4630 Temp = 298.9134 -PotEng = -3970.8009 E_bond = 0.4915 E_angle = 3.6430 -E_dihed = 0.6862 E_impro = 0.0000 E_vdwl = 739.7075 -E_coul = 14753.9152 E_long = -19469.2443 Press = -359.6297 -Volume = 11044.3397 -SHAKE stats (type/ave/delta) on step 376000 - 2 1.08998 2.67018e-06 - 4 0.944983 0 - 5 0.999982 4.7455e-06 - 6 109.47 0.000507345 ----------------- Step 376000 ----- CPU = 1013.6062 (sec) ---------------- -TotEng = -3355.6747 KinEng = 640.5737 Temp = 295.7329 -PotEng = -3996.2484 E_bond = 0.2034 E_angle = 6.4986 -E_dihed = 0.1744 E_impro = 0.0000 E_vdwl = 818.2827 -E_coul = 14646.1260 E_long = -19467.5335 Press = 897.0821 -Volume = 11033.0926 -SHAKE stats (type/ave/delta) on step 377000 - 2 1.09009 3.4382e-06 - 4 0.945078 0 - 5 1.00008 5.65684e-06 - 6 109.47 0.000690743 ----------------- Step 377000 ----- CPU = 1016.3549 (sec) ---------------- -TotEng = -3311.5661 KinEng = 671.7704 Temp = 310.1354 -PotEng = -3983.3366 E_bond = 0.0429 E_angle = 2.5615 -E_dihed = 0.1957 E_impro = 0.0000 E_vdwl = 765.2706 -E_coul = 14718.3239 E_long = -19469.7312 Press = 378.9042 -Volume = 10850.6341 -SHAKE stats (type/ave/delta) on step 378000 - 2 1.0899 5.58615e-06 - 4 0.944913 0 - 5 0.999908 9.6901e-06 - 6 109.47 0.000936437 ----------------- Step 378000 ----- CPU = 1019.0798 (sec) ---------------- -TotEng = -3307.4371 KinEng = 656.0142 Temp = 302.8612 -PotEng = -3963.4514 E_bond = 1.2372 E_angle = 5.0619 -E_dihed = 0.7882 E_impro = 0.0000 E_vdwl = 712.6151 -E_coul = 14785.5952 E_long = -19468.7489 Press = -909.5326 -Volume = 10925.5505 -SHAKE stats (type/ave/delta) on step 379000 - 2 1.08988 2.82144e-06 - 4 0.944899 0 - 5 0.999894 7.67595e-06 - 6 109.47 0.00067951 ----------------- Step 379000 ----- CPU = 1021.7277 (sec) ---------------- -TotEng = -3395.0167 KinEng = 627.1669 Temp = 289.5433 -PotEng = -4022.1835 E_bond = 0.5225 E_angle = 2.7655 -E_dihed = 0.5499 E_impro = 0.0000 E_vdwl = 850.1697 -E_coul = 14590.3795 E_long = -19466.5707 Press = 1098.4625 -Volume = 11266.3926 -SHAKE stats (type/ave/delta) on step 380000 - 2 1.09002 2.93379e-06 - 4 0.945016 0 - 5 1.00002 6.61528e-06 - 6 109.47 0.000586396 ----------------- Step 380000 ----- CPU = 1024.7526 (sec) ---------------- -TotEng = -3359.1662 KinEng = 642.2444 Temp = 296.5041 -PotEng = -4001.4105 E_bond = 0.1653 E_angle = 5.7402 -E_dihed = 0.3007 E_impro = 0.0000 E_vdwl = 724.0612 -E_coul = 14736.4037 E_long = -19468.0816 Press = -985.8713 -Volume = 10963.3736 -SHAKE stats (type/ave/delta) on step 381000 - 2 1.08992 3.67613e-07 - 4 0.944933 0 - 5 0.99993 4.54638e-06 - 6 109.47 0.000391485 ----------------- Step 381000 ----- CPU = 1027.5603 (sec) ---------------- -TotEng = -3366.4849 KinEng = 681.6867 Temp = 314.7135 -PotEng = -4048.1717 E_bond = 0.1146 E_angle = 5.0600 -E_dihed = 0.2369 E_impro = 0.0000 E_vdwl = 815.5695 -E_coul = 14598.4551 E_long = -19467.6078 Press = 786.2504 -Volume = 10895.9995 -SHAKE stats (type/ave/delta) on step 382000 - 2 1.08993 1.40971e-06 - 4 0.944941 0 - 5 0.999938 4.29895e-06 - 6 109.47 0.000451043 ----------------- Step 382000 ----- CPU = 1030.3375 (sec) ---------------- -TotEng = -3396.7842 KinEng = 662.3224 Temp = 305.7735 -PotEng = -4059.1066 E_bond = 0.8090 E_angle = 3.1769 -E_dihed = 0.1702 E_impro = 0.0000 E_vdwl = 836.3264 -E_coul = 14568.7059 E_long = -19468.2949 Press = 1187.8626 -Volume = 10748.8605 -SHAKE stats (type/ave/delta) on step 383000 - 2 1.0901 4.08827e-07 - 4 0.945086 0 - 5 1.00009 4.01155e-06 - 6 109.47 0.00046301 ----------------- Step 383000 ----- CPU = 1033.1165 (sec) ---------------- -TotEng = -3333.5133 KinEng = 658.4780 Temp = 303.9987 -PotEng = -3991.9913 E_bond = 0.0081 E_angle = 6.7968 -E_dihed = 0.4309 E_impro = 0.0000 E_vdwl = 774.8483 -E_coul = 14692.7298 E_long = -19466.8053 Press = 319.4516 -Volume = 10744.5985 -SHAKE stats (type/ave/delta) on step 384000 - 2 1.0901 6.10269e-07 - 4 0.945082 0 - 5 1.00009 7.67429e-06 - 6 109.47 0.000582836 ----------------- Step 384000 ----- CPU = 1035.8121 (sec) ---------------- -TotEng = -3353.1061 KinEng = 640.3603 Temp = 295.6343 -PotEng = -3993.4665 E_bond = 1.9021 E_angle = 3.8751 -E_dihed = 0.1433 E_impro = 0.0000 E_vdwl = 759.1271 -E_coul = 14709.9223 E_long = -19468.4364 Press = 50.1852 -Volume = 10851.4714 -SHAKE stats (type/ave/delta) on step 385000 - 2 1.08997 1.84507e-06 - 4 0.944973 0 - 5 0.999973 6.68223e-06 - 6 109.47 0.000608411 ----------------- Step 385000 ----- CPU = 1038.4750 (sec) ---------------- -TotEng = -3358.0773 KinEng = 665.6114 Temp = 307.2920 -PotEng = -4023.6887 E_bond = 0.6816 E_angle = 3.9919 -E_dihed = 1.8308 E_impro = 0.0000 E_vdwl = 771.2540 -E_coul = 14665.4233 E_long = -19466.8703 Press = 135.9163 -Volume = 10689.6085 -SHAKE stats (type/ave/delta) on step 386000 - 2 1.09001 1.80604e-06 - 4 0.945009 0 - 5 1.00001 1.11772e-05 - 6 109.47 0.00072565 ----------------- Step 386000 ----- CPU = 1041.1789 (sec) ---------------- -TotEng = -3453.9079 KinEng = 661.1340 Temp = 305.2249 -PotEng = -4115.0419 E_bond = 0.6110 E_angle = 2.5991 -E_dihed = 0.3327 E_impro = 0.0000 E_vdwl = 834.1338 -E_coul = 14516.6086 E_long = -19469.3272 Press = 1009.0988 -Volume = 10642.1304 -SHAKE stats (type/ave/delta) on step 387000 - 2 1.09002 2.80532e-06 - 4 0.945016 0 - 5 1.00002 4.21154e-06 - 6 109.47 0.000405078 ----------------- Step 387000 ----- CPU = 1043.9185 (sec) ---------------- -TotEng = -3338.2507 KinEng = 649.3317 Temp = 299.7761 -PotEng = -3987.5824 E_bond = 0.0419 E_angle = 3.6314 -E_dihed = 0.6421 E_impro = 0.0000 E_vdwl = 774.1178 -E_coul = 14701.3414 E_long = -19467.3569 Press = 580.4443 -Volume = 10876.5807 -SHAKE stats (type/ave/delta) on step 388000 - 2 1.09005 2.67656e-06 - 4 0.945046 0 - 5 1.00005 6.99381e-06 - 6 109.47 0.000661692 ----------------- Step 388000 ----- CPU = 1046.6162 (sec) ---------------- -TotEng = -3323.0227 KinEng = 634.8203 Temp = 293.0767 -PotEng = -3957.8430 E_bond = 0.2222 E_angle = 2.8775 -E_dihed = 0.7762 E_impro = 0.0000 E_vdwl = 751.0661 -E_coul = 14751.5549 E_long = -19464.3398 Press = -470.3075 -Volume = 11187.0604 -SHAKE stats (type/ave/delta) on step 389000 - 2 1.08997 1.15907e-06 - 4 0.944971 0 - 5 0.99997 4.78579e-06 - 6 109.47 0.000617693 ----------------- Step 389000 ----- CPU = 1049.2453 (sec) ---------------- -TotEng = -3367.7086 KinEng = 663.0693 Temp = 306.1184 -PotEng = -4030.7779 E_bond = 1.8509 E_angle = 1.5693 -E_dihed = 0.4526 E_impro = 0.0000 E_vdwl = 770.1620 -E_coul = 14664.9044 E_long = -19469.7171 Press = -383.2699 -Volume = 11302.8644 -SHAKE stats (type/ave/delta) on step 390000 - 2 1.09001 8.50957e-07 - 4 0.945008 0 - 5 1.00001 5.26864e-06 - 6 109.47 0.000412528 ----------------- Step 390000 ----- CPU = 1051.9765 (sec) ---------------- -TotEng = -3344.4021 KinEng = 651.9234 Temp = 300.9726 -PotEng = -3996.3255 E_bond = 1.1606 E_angle = 3.8259 -E_dihed = 0.3641 E_impro = 0.0000 E_vdwl = 741.6892 -E_coul = 14721.8798 E_long = -19465.2451 Press = -368.2255 -Volume = 10847.3234 -SHAKE stats (type/ave/delta) on step 391000 - 2 1.08996 4.35698e-07 - 4 0.944969 0 - 5 0.999968 4.32958e-06 - 6 109.47 0.000390082 ----------------- Step 391000 ----- CPU = 1054.7244 (sec) ---------------- -TotEng = -3340.6247 KinEng = 608.9585 Temp = 281.1371 -PotEng = -3949.5832 E_bond = 0.0031 E_angle = 3.9582 -E_dihed = 0.4820 E_impro = 0.0000 E_vdwl = 794.8868 -E_coul = 14718.7259 E_long = -19467.6392 Press = 850.6120 -Volume = 11058.8247 -SHAKE stats (type/ave/delta) on step 392000 - 2 1.09007 7.80533e-07 - 4 0.945059 0 - 5 1.00006 5.99555e-06 - 6 109.47 0.000413232 ----------------- Step 392000 ----- CPU = 1057.5765 (sec) ---------------- -TotEng = -3304.5772 KinEng = 663.4243 Temp = 306.2823 -PotEng = -3968.0015 E_bond = 0.0404 E_angle = 5.5147 -E_dihed = 0.1631 E_impro = 0.0000 E_vdwl = 786.5231 -E_coul = 14701.7625 E_long = -19462.0054 Press = 725.6875 -Volume = 10897.1907 -SHAKE stats (type/ave/delta) on step 393000 - 2 1.09009 1.20312e-07 - 4 0.94508 0 - 5 1.00009 3.84461e-06 - 6 109.47 0.000349939 ----------------- Step 393000 ----- CPU = 1060.4660 (sec) ---------------- -TotEng = -3374.9141 KinEng = 636.5046 Temp = 293.8543 -PotEng = -4011.4186 E_bond = 0.0830 E_angle = 7.3141 -E_dihed = 0.3956 E_impro = 0.0000 E_vdwl = 793.9377 -E_coul = 14654.1032 E_long = -19467.2524 Press = 271.6532 -Volume = 10994.0964 -SHAKE stats (type/ave/delta) on step 394000 - 2 1.08998 1.86673e-07 - 4 0.944986 0 - 5 0.999986 4.50632e-06 - 6 109.47 0.00053924 ----------------- Step 394000 ----- CPU = 1063.1236 (sec) ---------------- -TotEng = -3360.4873 KinEng = 644.2450 Temp = 297.4278 -PotEng = -4004.7322 E_bond = 0.5524 E_angle = 3.7583 -E_dihed = 1.4512 E_impro = 0.0000 E_vdwl = 768.3615 -E_coul = 14688.7147 E_long = -19467.5704 Press = 204.8606 -Volume = 10906.5697 -SHAKE stats (type/ave/delta) on step 395000 - 2 1.09007 3.13895e-07 - 4 0.945063 0 - 5 1.00007 4.66893e-06 - 6 109.47 0.000428501 ----------------- Step 395000 ----- CPU = 1065.8455 (sec) ---------------- -TotEng = -3358.9170 KinEng = 653.0337 Temp = 301.4853 -PotEng = -4011.9508 E_bond = 1.1647 E_angle = 2.7395 -E_dihed = 0.1549 E_impro = 0.0000 E_vdwl = 738.0979 -E_coul = 14712.8522 E_long = -19466.9600 Press = -1006.5173 -Volume = 11105.2147 -SHAKE stats (type/ave/delta) on step 396000 - 2 1.08993 6.19104e-07 - 4 0.944937 0 - 5 0.999935 8.04634e-06 - 6 109.47 0.000757567 ----------------- Step 396000 ----- CPU = 1068.6091 (sec) ---------------- -TotEng = -3371.0621 KinEng = 611.6417 Temp = 282.3758 -PotEng = -3982.7038 E_bond = 1.4065 E_angle = 2.0928 -E_dihed = 0.4131 E_impro = 0.0000 E_vdwl = 785.9027 -E_coul = 14696.6018 E_long = -19469.1207 Press = 400.4635 -Volume = 11053.6667 -SHAKE stats (type/ave/delta) on step 397000 - 2 1.09003 2.05471e-07 - 4 0.945026 0 - 5 1.00003 4.58891e-06 - 6 109.47 0.000435376 ----------------- Step 397000 ----- CPU = 1071.4089 (sec) ---------------- -TotEng = -3345.2979 KinEng = 646.5622 Temp = 298.4975 -PotEng = -3991.8601 E_bond = 0.6473 E_angle = 2.0189 -E_dihed = 0.3368 E_impro = 0.0000 E_vdwl = 792.7090 -E_coul = 14680.6709 E_long = -19468.2430 Press = 685.8862 -Volume = 10919.2767 -SHAKE stats (type/ave/delta) on step 398000 - 2 1.09004 2.56491e-06 - 4 0.945039 0 - 5 1.00004 8.6889e-06 - 6 109.47 0.000656668 ----------------- Step 398000 ----- CPU = 1074.1484 (sec) ---------------- -TotEng = -3331.8239 KinEng = 663.5304 Temp = 306.3312 -PotEng = -3995.3543 E_bond = 1.1706 E_angle = 1.8711 -E_dihed = 1.5871 E_impro = 0.0000 E_vdwl = 752.2502 -E_coul = 14716.0163 E_long = -19468.2496 Press = -273.1750 -Volume = 10993.8816 -SHAKE stats (type/ave/delta) on step 399000 - 2 1.08993 1.86936e-06 - 4 0.944936 0 - 5 0.999933 1.04432e-05 - 6 109.47 0.00079552 ----------------- Step 399000 ----- CPU = 1077.0218 (sec) ---------------- -TotEng = -3404.7175 KinEng = 664.3190 Temp = 306.6953 -PotEng = -4069.0364 E_bond = 1.2655 E_angle = 1.8630 -E_dihed = 0.7375 E_impro = 0.0000 E_vdwl = 782.0782 -E_coul = 14611.0049 E_long = -19465.9857 Press = -372.8763 -Volume = 10851.0053 -SHAKE stats (type/ave/delta) on step 400000 - 2 1.08996 4.62497e-07 - 4 0.944968 0 - 5 0.999966 3.75563e-06 - 6 109.47 0.000384511 ----------------- Step 400000 ----- CPU = 1079.9175 (sec) ---------------- -TotEng = -3330.5050 KinEng = 672.1142 Temp = 310.2941 -PotEng = -4002.6192 E_bond = 0.6005 E_angle = 2.5054 -E_dihed = 0.2595 E_impro = 0.0000 E_vdwl = 705.3278 -E_coul = 14757.5157 E_long = -19468.8281 Press = -1229.9938 -Volume = 10939.5752 -SHAKE stats (type/ave/delta) on step 401000 - 2 1.09009 3.65709e-07 - 4 0.945078 0 - 5 1.00008 6.06357e-06 - 6 109.47 0.000562156 ----------------- Step 401000 ----- CPU = 1082.7424 (sec) ---------------- -TotEng = -3296.2647 KinEng = 629.3001 Temp = 290.5282 -PotEng = -3925.5647 E_bond = 0.6016 E_angle = 2.6029 -E_dihed = 1.4459 E_impro = 0.0000 E_vdwl = 747.1780 -E_coul = 14790.5297 E_long = -19467.9228 Press = 51.3444 -Volume = 10983.7146 -SHAKE stats (type/ave/delta) on step 402000 - 2 1.08993 3.2627e-06 - 4 0.944939 0 - 5 0.999938 1.41447e-05 - 6 109.47 0.00127295 ----------------- Step 402000 ----- CPU = 1085.5867 (sec) ---------------- -TotEng = -3274.0812 KinEng = 667.8035 Temp = 308.3040 -PotEng = -3941.8847 E_bond = 0.0361 E_angle = 2.3255 -E_dihed = 0.1432 E_impro = 0.0000 E_vdwl = 738.5201 -E_coul = 14782.8140 E_long = -19465.7235 Press = -226.5926 -Volume = 11072.8050 -SHAKE stats (type/ave/delta) on step 403000 - 2 1.08995 4.80582e-07 - 4 0.944956 0 - 5 0.999953 3.87848e-06 - 6 109.47 0.000398812 ----------------- Step 403000 ----- CPU = 1088.6283 (sec) ---------------- -TotEng = -3364.5155 KinEng = 637.0188 Temp = 294.0917 -PotEng = -4001.5343 E_bond = 0.0798 E_angle = 3.0208 -E_dihed = 0.3013 E_impro = 0.0000 E_vdwl = 855.8729 -E_coul = 14606.9609 E_long = -19467.7702 Press = 1840.8511 -Volume = 10889.9687 -SHAKE stats (type/ave/delta) on step 404000 - 2 1.09005 1.31227e-06 - 4 0.945043 3.33067e-16 - 5 1.00005 6.04735e-06 - 6 109.47 0.000501087 ----------------- Step 404000 ----- CPU = 1091.4296 (sec) ---------------- -TotEng = -3418.4582 KinEng = 619.7748 Temp = 286.1307 -PotEng = -4038.2330 E_bond = 0.0134 E_angle = 2.9824 -E_dihed = 1.1724 E_impro = 0.0000 E_vdwl = 714.9597 -E_coul = 14708.9030 E_long = -19466.2639 Press = -1615.9735 -Volume = 11192.8840 -SHAKE stats (type/ave/delta) on step 405000 - 2 1.09001 2.71511e-06 - 4 0.945006 0 - 5 1.00001 8.49347e-06 - 6 109.47 0.00149071 ----------------- Step 405000 ----- CPU = 1094.0552 (sec) ---------------- -TotEng = -3303.6288 KinEng = 651.5407 Temp = 300.7960 -PotEng = -3955.1695 E_bond = 0.2410 E_angle = 2.3866 -E_dihed = 0.1089 E_impro = 0.0000 E_vdwl = 749.2179 -E_coul = 14763.2874 E_long = -19470.4114 Press = -400.7945 -Volume = 11198.5869 -SHAKE stats (type/ave/delta) on step 406000 - 2 1.09005 8.64992e-08 - 4 0.945039 0 - 5 1.00004 4.60018e-06 - 6 109.47 0.000374196 ----------------- Step 406000 ----- CPU = 1096.7230 (sec) ---------------- -TotEng = -3353.0392 KinEng = 650.0547 Temp = 300.1099 -PotEng = -4003.0939 E_bond = 0.2557 E_angle = 3.4043 -E_dihed = 0.4497 E_impro = 0.0000 E_vdwl = 724.3362 -E_coul = 14735.9380 E_long = -19467.4777 Press = -553.4780 -Volume = 10807.2960 -SHAKE stats (type/ave/delta) on step 407000 - 2 1.09003 4.03683e-07 - 4 0.945029 0 - 5 1.00003 5.65845e-06 - 6 109.47 0.000549996 ----------------- Step 407000 ----- CPU = 1099.4476 (sec) ---------------- -TotEng = -3349.2205 KinEng = 644.9797 Temp = 297.7670 -PotEng = -3994.2002 E_bond = 0.0319 E_angle = 2.4888 -E_dihed = 1.3903 E_impro = 0.0000 E_vdwl = 801.3109 -E_coul = 14667.6784 E_long = -19467.1006 Press = 613.9124 -Volume = 11041.8608 -SHAKE stats (type/ave/delta) on step 408000 - 2 1.09002 1.75145e-06 - 4 0.945016 0 - 5 1.00002 5.63928e-06 - 6 109.47 0.000565805 ----------------- Step 408000 ----- CPU = 1102.1015 (sec) ---------------- -TotEng = -3316.7394 KinEng = 657.3775 Temp = 303.4907 -PotEng = -3974.1169 E_bond = 0.4136 E_angle = 4.4176 -E_dihed = 0.0598 E_impro = 0.0000 E_vdwl = 741.6063 -E_coul = 14747.4960 E_long = -19468.1103 Press = -185.8585 -Volume = 10836.5111 -SHAKE stats (type/ave/delta) on step 409000 - 2 1.09001 3.29102e-07 - 4 0.945011 0 - 5 1.00001 4.29883e-06 - 6 109.47 0.000463452 ----------------- Step 409000 ----- CPU = 1104.7455 (sec) ---------------- -TotEng = -3328.2954 KinEng = 675.9424 Temp = 312.0615 -PotEng = -4004.2378 E_bond = 0.1825 E_angle = 1.8551 -E_dihed = 1.0115 E_impro = 0.0000 E_vdwl = 823.1354 -E_coul = 14637.1820 E_long = -19467.6043 Press = 1053.4138 -Volume = 11157.7508 -SHAKE stats (type/ave/delta) on step 410000 - 2 1.09008 4.61171e-07 - 4 0.945067 0 - 5 1.00007 4.25911e-06 - 6 109.47 0.000376824 ----------------- Step 410000 ----- CPU = 1107.3411 (sec) ---------------- -TotEng = -3350.7400 KinEng = 648.6339 Temp = 299.4540 -PotEng = -3999.3740 E_bond = 0.1569 E_angle = 2.3470 -E_dihed = 0.0454 E_impro = 0.0000 E_vdwl = 759.6253 -E_coul = 14699.0178 E_long = -19460.5663 Press = -290.5335 -Volume = 10954.3062 -SHAKE stats (type/ave/delta) on step 411000 - 2 1.09008 6.42357e-07 - 4 0.945067 0 - 5 1.00007 9.22809e-06 - 6 109.47 0.000630561 ----------------- Step 411000 ----- CPU = 1109.9462 (sec) ---------------- -TotEng = -3338.5990 KinEng = 666.3844 Temp = 307.6488 -PotEng = -4004.9834 E_bond = 0.3372 E_angle = 3.6283 -E_dihed = 0.3258 E_impro = 0.0000 E_vdwl = 810.5416 -E_coul = 14645.9086 E_long = -19465.7249 Press = 489.5764 -Volume = 11144.6114 -SHAKE stats (type/ave/delta) on step 412000 - 2 1.09008 1.94546e-06 - 4 0.945074 7.77156e-16 - 5 1.00008 7.9485e-06 - 6 109.47 0.000833642 ----------------- Step 412000 ----- CPU = 1112.5467 (sec) ---------------- -TotEng = -3386.5192 KinEng = 655.5448 Temp = 302.6445 -PotEng = -4042.0640 E_bond = 0.1291 E_angle = 2.1516 -E_dihed = 0.8867 E_impro = 0.0000 E_vdwl = 829.7003 -E_coul = 14591.7661 E_long = -19466.6978 Press = 1006.7008 -Volume = 10954.8027 -SHAKE stats (type/ave/delta) on step 413000 - 2 1.08999 1.44801e-07 - 4 0.944988 0 - 5 0.999988 3.85156e-06 - 6 109.47 0.000356166 ----------------- Step 413000 ----- CPU = 1115.1670 (sec) ---------------- -TotEng = -3314.8019 KinEng = 639.0727 Temp = 295.0399 -PotEng = -3953.8746 E_bond = 0.7427 E_angle = 5.4049 -E_dihed = 1.1125 E_impro = 0.0000 E_vdwl = 746.7819 -E_coul = 14758.1290 E_long = -19466.0456 Press = 168.6228 -Volume = 10779.3310 -SHAKE stats (type/ave/delta) on step 414000 - 2 1.08997 4.17424e-08 - 4 0.944977 0 - 5 0.999976 3.69924e-06 - 6 109.47 0.000380041 ----------------- Step 414000 ----- CPU = 1118.0548 (sec) ---------------- -TotEng = -3329.3244 KinEng = 654.5145 Temp = 302.1689 -PotEng = -3983.8388 E_bond = 1.0814 E_angle = 3.2358 -E_dihed = 0.1673 E_impro = 0.0000 E_vdwl = 753.9130 -E_coul = 14725.4478 E_long = -19467.6843 Press = -3.3285 -Volume = 10965.1171 -SHAKE stats (type/ave/delta) on step 415000 - 2 1.08999 3.69487e-06 - 4 0.944995 0 - 5 0.999994 1.01629e-05 - 6 109.47 0.000728664 ----------------- Step 415000 ----- CPU = 1120.9624 (sec) ---------------- -TotEng = -3314.0398 KinEng = 651.3369 Temp = 300.7019 -PotEng = -3965.3767 E_bond = 0.6642 E_angle = 4.6339 -E_dihed = 0.1856 E_impro = 0.0000 E_vdwl = 773.7589 -E_coul = 14721.0009 E_long = -19465.6202 Press = 158.3642 -Volume = 11122.7161 -SHAKE stats (type/ave/delta) on step 416000 - 2 1.09011 1.579e-07 - 4 0.945093 0 - 5 1.0001 3.97706e-06 - 6 109.47 0.000361759 ----------------- Step 416000 ----- CPU = 1123.7754 (sec) ---------------- -TotEng = -3341.9031 KinEng = 666.7358 Temp = 307.8111 -PotEng = -4008.6390 E_bond = 0.7251 E_angle = 2.0620 -E_dihed = 1.0052 E_impro = 0.0000 E_vdwl = 793.7229 -E_coul = 14656.8850 E_long = -19463.0393 Press = 649.8119 -Volume = 10863.3521 -SHAKE stats (type/ave/delta) on step 417000 - 2 1.08992 8.43386e-07 - 4 0.944931 0 - 5 0.999928 6.1739e-06 - 6 109.47 0.00050335 ----------------- Step 417000 ----- CPU = 1126.6018 (sec) ---------------- -TotEng = -3332.7021 KinEng = 643.8301 Temp = 297.2362 -PotEng = -3976.5322 E_bond = 0.1569 E_angle = 4.5009 -E_dihed = 0.1283 E_impro = 0.0000 E_vdwl = 743.2484 -E_coul = 14743.9695 E_long = -19468.5362 Press = -17.0576 -Volume = 10761.2019 -SHAKE stats (type/ave/delta) on step 418000 - 2 1.09015 1.23953e-06 - 4 0.945131 0 - 5 1.00014 7.20429e-06 - 6 109.47 0.000613162 ----------------- Step 418000 ----- CPU = 1129.4901 (sec) ---------------- -TotEng = -3403.3609 KinEng = 648.6419 Temp = 299.4577 -PotEng = -4052.0028 E_bond = 0.5200 E_angle = 3.2037 -E_dihed = 0.1039 E_impro = 0.0000 E_vdwl = 801.7412 -E_coul = 14611.8903 E_long = -19469.4619 Press = 209.8749 -Volume = 10999.9469 -SHAKE stats (type/ave/delta) on step 419000 - 2 1.09008 1.07044e-06 - 4 0.94507 0 - 5 1.00007 7.68457e-06 - 6 109.47 0.000871315 ----------------- Step 419000 ----- CPU = 1132.3686 (sec) ---------------- -TotEng = -3315.7679 KinEng = 660.5836 Temp = 304.9708 -PotEng = -3976.3515 E_bond = 0.7827 E_angle = 2.1148 -E_dihed = 1.3124 E_impro = 0.0000 E_vdwl = 718.6323 -E_coul = 14768.6904 E_long = -19467.8841 Press = -913.3280 -Volume = 11119.1610 -SHAKE stats (type/ave/delta) on step 420000 - 2 1.09 2.5839e-06 - 4 0.944999 0 - 5 1 8.64956e-06 - 6 109.47 0.000799514 ----------------- Step 420000 ----- CPU = 1135.2346 (sec) ---------------- -TotEng = -3391.3425 KinEng = 638.6592 Temp = 294.8490 -PotEng = -4030.0017 E_bond = 0.0657 E_angle = 4.7094 -E_dihed = 0.2368 E_impro = 0.0000 E_vdwl = 752.0139 -E_coul = 14678.3174 E_long = -19465.3449 Press = -261.8039 -Volume = 10912.9038 -SHAKE stats (type/ave/delta) on step 421000 - 2 1.09003 2.11799e-06 - 4 0.945022 0 - 5 1.00002 8.30311e-06 - 6 109.47 0.000707228 ----------------- Step 421000 ----- CPU = 1138.1573 (sec) ---------------- -TotEng = -3314.0822 KinEng = 657.0660 Temp = 303.3468 -PotEng = -3971.1482 E_bond = 0.0206 E_angle = 2.7622 -E_dihed = 0.1096 E_impro = 0.0000 E_vdwl = 769.6054 -E_coul = 14723.7551 E_long = -19467.4011 Press = 388.5466 -Volume = 10827.0551 -SHAKE stats (type/ave/delta) on step 422000 - 2 1.08994 9.08788e-07 - 4 0.944946 0 - 5 0.999944 6.07638e-06 - 6 109.47 0.000603916 ----------------- Step 422000 ----- CPU = 1140.9669 (sec) ---------------- -TotEng = -3307.4582 KinEng = 650.6940 Temp = 300.4051 -PotEng = -3958.1522 E_bond = 0.4039 E_angle = 2.9363 -E_dihed = 0.8416 E_impro = 0.0000 E_vdwl = 777.0922 -E_coul = 14723.7141 E_long = -19463.1404 Press = 309.4273 -Volume = 11240.9271 -SHAKE stats (type/ave/delta) on step 423000 - 2 1.09006 3.85531e-07 - 4 0.945056 0 - 5 1.00006 7.08519e-06 - 6 109.47 0.00061013 ----------------- Step 423000 ----- CPU = 1143.7841 (sec) ---------------- -TotEng = -3380.3023 KinEng = 636.0920 Temp = 293.6638 -PotEng = -4016.3943 E_bond = 1.3046 E_angle = 1.8665 -E_dihed = 0.8397 E_impro = 0.0000 E_vdwl = 800.6107 -E_coul = 14644.1222 E_long = -19465.1381 Press = 810.3793 -Volume = 10951.1166 -SHAKE stats (type/ave/delta) on step 424000 - 2 1.08995 1.13837e-06 - 4 0.944956 0 - 5 0.999954 6.32373e-06 - 6 109.47 0.000499148 ----------------- Step 424000 ----- CPU = 1146.7430 (sec) ---------------- -TotEng = -3341.6561 KinEng = 655.0988 Temp = 302.4386 -PotEng = -3996.7548 E_bond = 0.1821 E_angle = 2.8917 -E_dihed = 0.8285 E_impro = 0.0000 E_vdwl = 792.6268 -E_coul = 14675.8514 E_long = -19469.1353 Press = 485.0505 -Volume = 10924.0108 -SHAKE stats (type/ave/delta) on step 425000 - 2 1.09001 2.15442e-07 - 4 0.945005 0 - 5 1.00001 4.97561e-06 - 6 109.47 0.000416984 ----------------- Step 425000 ----- CPU = 1149.5945 (sec) ---------------- -TotEng = -3396.9108 KinEng = 649.6842 Temp = 299.9389 -PotEng = -4046.5950 E_bond = 0.2652 E_angle = 3.6777 -E_dihed = 1.3824 E_impro = 0.0000 E_vdwl = 827.4301 -E_coul = 14587.5754 E_long = -19466.9258 Press = 1037.6102 -Volume = 10833.5339 -SHAKE stats (type/ave/delta) on step 426000 - 2 1.09002 1.12093e-07 - 4 0.94502 0 - 5 1.00002 3.82271e-06 - 6 109.47 0.000356432 ----------------- Step 426000 ----- CPU = 1152.2111 (sec) ---------------- -TotEng = -3367.6051 KinEng = 648.6733 Temp = 299.4722 -PotEng = -4016.2784 E_bond = 0.1614 E_angle = 2.7677 -E_dihed = 0.5350 E_impro = 0.0000 E_vdwl = 777.3123 -E_coul = 14669.5935 E_long = -19466.6484 Press = -151.5499 -Volume = 11093.0204 -SHAKE stats (type/ave/delta) on step 427000 - 2 1.09005 8.18981e-08 - 4 0.94504 0 - 5 1.00004 4.21547e-06 - 6 109.47 0.000382573 ----------------- Step 427000 ----- CPU = 1154.8863 (sec) ---------------- -TotEng = -3310.2855 KinEng = 686.0633 Temp = 316.7340 -PotEng = -3996.3488 E_bond = 1.1569 E_angle = 2.9977 -E_dihed = 0.5794 E_impro = 0.0000 E_vdwl = 730.8883 -E_coul = 14734.4545 E_long = -19466.4256 Press = -745.1493 -Volume = 11035.7610 -SHAKE stats (type/ave/delta) on step 428000 - 2 1.08998 3.85911e-06 - 4 0.944987 0 - 5 0.999986 7.36772e-06 - 6 109.47 0.000766733 ----------------- Step 428000 ----- CPU = 1157.5173 (sec) ---------------- -TotEng = -3312.3528 KinEng = 667.2694 Temp = 308.0574 -PotEng = -3979.6222 E_bond = 0.1477 E_angle = 1.4403 -E_dihed = 0.7794 E_impro = 0.0000 E_vdwl = 758.8933 -E_coul = 14724.7002 E_long = -19465.5832 Press = 20.6517 -Volume = 10991.1008 -SHAKE stats (type/ave/delta) on step 429000 - 2 1.09006 1.09622e-06 - 4 0.945056 5.55112e-16 - 5 1.00006 5.73172e-06 - 6 109.47 0.000650669 ----------------- Step 429000 ----- CPU = 1160.1371 (sec) ---------------- -TotEng = -3398.1920 KinEng = 655.7454 Temp = 302.7371 -PotEng = -4053.9373 E_bond = 0.1533 E_angle = 2.3783 -E_dihed = 0.2422 E_impro = 0.0000 E_vdwl = 778.2662 -E_coul = 14632.6663 E_long = -19467.6436 Press = -180.0069 -Volume = 10882.2268 -SHAKE stats (type/ave/delta) on step 430000 - 2 1.08992 4.18988e-07 - 4 0.944933 0 - 5 0.999931 5.14724e-06 - 6 109.47 0.000428544 ----------------- Step 430000 ----- CPU = 1162.7794 (sec) ---------------- -TotEng = -3377.0390 KinEng = 640.2883 Temp = 295.6011 -PotEng = -4017.3273 E_bond = 0.5547 E_angle = 1.8380 -E_dihed = 0.2782 E_impro = 0.0000 E_vdwl = 742.1870 -E_coul = 14706.2524 E_long = -19468.4376 Press = -1006.2710 -Volume = 11177.5186 -SHAKE stats (type/ave/delta) on step 431000 - 2 1.08991 7.88793e-07 - 4 0.944921 0 - 5 0.999917 3.69503e-06 - 6 109.47 0.000382438 ----------------- Step 431000 ----- CPU = 1165.4242 (sec) ---------------- -TotEng = -3360.2363 KinEng = 651.0535 Temp = 300.5710 -PotEng = -4011.2898 E_bond = 0.0524 E_angle = 4.6391 -E_dihed = 0.3979 E_impro = 0.0000 E_vdwl = 734.5556 -E_coul = 14717.6817 E_long = -19468.6164 Press = -487.8752 -Volume = 10776.7491 -SHAKE stats (type/ave/delta) on step 432000 - 2 1.09 5.99793e-07 - 4 0.944999 1.44329e-15 - 5 0.999999 5.9579e-06 - 6 109.47 0.00045814 ----------------- Step 432000 ----- CPU = 1168.0215 (sec) ---------------- -TotEng = -3356.7514 KinEng = 659.0129 Temp = 304.2456 -PotEng = -4015.7643 E_bond = 0.2769 E_angle = 4.4145 -E_dihed = 0.9473 E_impro = 0.0000 E_vdwl = 740.0009 -E_coul = 14706.1084 E_long = -19467.5122 Press = -401.4557 -Volume = 10820.7360 -SHAKE stats (type/ave/delta) on step 433000 - 2 1.09005 2.57043e-07 - 4 0.945043 0 - 5 1.00005 4.19752e-06 - 6 109.47 0.000436636 ----------------- Step 433000 ----- CPU = 1170.6308 (sec) ---------------- -TotEng = -3374.3361 KinEng = 669.1234 Temp = 308.9134 -PotEng = -4043.4595 E_bond = 1.3763 E_angle = 4.7963 -E_dihed = 1.1594 E_impro = 0.0000 E_vdwl = 784.1410 -E_coul = 14634.0828 E_long = -19469.0153 Press = 94.3268 -Volume = 10793.9365 -SHAKE stats (type/ave/delta) on step 434000 - 2 1.09001 2.36582e-06 - 4 0.945008 0 - 5 1.00001 6.66783e-06 - 6 109.47 0.000593592 ----------------- Step 434000 ----- CPU = 1173.2302 (sec) ---------------- -TotEng = -3372.0547 KinEng = 634.3231 Temp = 292.8471 -PotEng = -4006.3778 E_bond = 0.8974 E_angle = 4.9557 -E_dihed = 0.0618 E_impro = 0.0000 E_vdwl = 770.6288 -E_coul = 14684.5235 E_long = -19467.4450 Press = -12.6286 -Volume = 10670.7440 -SHAKE stats (type/ave/delta) on step 435000 - 2 1.09011 7.3566e-07 - 4 0.945091 0 - 5 1.0001 9.34062e-06 - 6 109.47 0.000865106 ----------------- Step 435000 ----- CPU = 1175.8924 (sec) ---------------- -TotEng = -3409.6422 KinEng = 652.7023 Temp = 301.3323 -PotEng = -4062.3445 E_bond = 0.5660 E_angle = 5.4738 -E_dihed = 0.1030 E_impro = 0.0000 E_vdwl = 784.9160 -E_coul = 14610.7149 E_long = -19464.1180 Press = 113.0003 -Volume = 10677.8638 -SHAKE stats (type/ave/delta) on step 436000 - 2 1.08993 2.48648e-06 - 4 0.944936 0 - 5 0.999934 5.95521e-06 - 6 109.47 0.00055313 ----------------- Step 436000 ----- CPU = 1178.6552 (sec) ---------------- -TotEng = -3372.8786 KinEng = 641.8354 Temp = 296.3153 -PotEng = -4014.7141 E_bond = 2.0492 E_angle = 3.4245 -E_dihed = 0.5097 E_impro = 0.0000 E_vdwl = 750.4101 -E_coul = 14695.5619 E_long = -19466.6695 Press = -470.9076 -Volume = 11022.8067 -SHAKE stats (type/ave/delta) on step 437000 - 2 1.09002 2.99729e-06 - 4 0.945015 0 - 5 1.00002 5.20105e-06 - 6 109.47 0.000510732 ----------------- Step 437000 ----- CPU = 1181.2157 (sec) ---------------- -TotEng = -3354.8412 KinEng = 693.3641 Temp = 320.1045 -PotEng = -4048.2054 E_bond = 1.6495 E_angle = 4.8827 -E_dihed = 1.8663 E_impro = 0.0000 E_vdwl = 843.2874 -E_coul = 14568.9322 E_long = -19468.8234 Press = 1019.1185 -Volume = 11035.6379 -SHAKE stats (type/ave/delta) on step 438000 - 2 1.08991 2.66563e-06 - 4 0.944922 0 - 5 0.999919 7.15845e-06 - 6 109.47 0.000668446 ----------------- Step 438000 ----- CPU = 1183.7550 (sec) ---------------- -TotEng = -3373.3152 KinEng = 635.7357 Temp = 293.4993 -PotEng = -4009.0510 E_bond = 1.5388 E_angle = 3.0041 -E_dihed = 0.0957 E_impro = 0.0000 E_vdwl = 721.1686 -E_coul = 14733.8436 E_long = -19468.7018 Press = -981.0972 -Volume = 11029.7856 -SHAKE stats (type/ave/delta) on step 439000 - 2 1.08985 2.52233e-06 - 4 0.944872 0 - 5 0.999862 6.78158e-06 - 6 109.47 0.000789159 ----------------- Step 439000 ----- CPU = 1186.3425 (sec) ---------------- -TotEng = -3345.4673 KinEng = 661.5874 Temp = 305.4342 -PotEng = -4007.0547 E_bond = 1.8064 E_angle = 4.1545 -E_dihed = 0.2321 E_impro = 0.0000 E_vdwl = 786.9248 -E_coul = 14669.5788 E_long = -19469.7511 Press = 805.4880 -Volume = 10711.9585 -SHAKE stats (type/ave/delta) on step 440000 - 2 1.08999 4.544e-06 - 4 0.944993 0 - 5 0.999993 1.47642e-05 - 6 109.47 0.0010107 ----------------- Step 440000 ----- CPU = 1188.9125 (sec) ---------------- -TotEng = -3310.5886 KinEng = 663.9857 Temp = 306.5414 -PotEng = -3974.5743 E_bond = 1.8042 E_angle = 4.6140 -E_dihed = 0.5635 E_impro = 0.0000 E_vdwl = 733.8489 -E_coul = 14753.0864 E_long = -19468.4914 Press = -532.8759 -Volume = 11067.5186 -SHAKE stats (type/ave/delta) on step 441000 - 2 1.09006 2.26761e-06 - 4 0.945058 0 - 5 1.00006 8.91272e-06 - 6 109.47 0.00115465 ----------------- Step 441000 ----- CPU = 1191.5047 (sec) ---------------- -TotEng = -3384.4051 KinEng = 635.3953 Temp = 293.3421 -PotEng = -4019.8004 E_bond = 1.4262 E_angle = 5.6960 -E_dihed = 0.2955 E_impro = 0.0000 E_vdwl = 799.5853 -E_coul = 14640.6399 E_long = -19467.4433 Press = 636.6490 -Volume = 10832.6727 -SHAKE stats (type/ave/delta) on step 442000 - 2 1.0899 9.11588e-07 - 4 0.944909 0 - 5 0.999904 3.63223e-06 - 6 109.47 0.000396427 ----------------- Step 442000 ----- CPU = 1194.0711 (sec) ---------------- -TotEng = -3323.9623 KinEng = 664.9273 Temp = 306.9762 -PotEng = -3988.8896 E_bond = 1.6703 E_angle = 5.1864 -E_dihed = 1.8878 E_impro = 0.0000 E_vdwl = 760.5443 -E_coul = 14712.0623 E_long = -19470.2406 Press = -312.5707 -Volume = 11177.9659 -SHAKE stats (type/ave/delta) on step 443000 - 2 1.0899 3.01349e-07 - 4 0.94491 0 - 5 0.999906 4.75449e-06 - 6 109.47 0.000370019 ----------------- Step 443000 ----- CPU = 1196.6901 (sec) ---------------- -TotEng = -3439.5887 KinEng = 612.0818 Temp = 282.5790 -PotEng = -4051.6705 E_bond = 1.4399 E_angle = 5.8163 -E_dihed = 0.5051 E_impro = 0.0000 E_vdwl = 751.7592 -E_coul = 14656.1699 E_long = -19467.3609 Press = -595.6263 -Volume = 10861.9590 -SHAKE stats (type/ave/delta) on step 444000 - 2 1.08994 1.23639e-06 - 4 0.944948 0 - 5 0.999946 4.8313e-06 - 6 109.47 0.0005523 ----------------- Step 444000 ----- CPU = 1199.2751 (sec) ---------------- -TotEng = -3330.3978 KinEng = 638.8552 Temp = 294.9395 -PotEng = -3969.2530 E_bond = 3.9552 E_angle = 3.0935 -E_dihed = 0.6125 E_impro = 0.0000 E_vdwl = 724.4889 -E_coul = 14766.0047 E_long = -19467.4078 Press = -576.2201 -Volume = 10717.0335 -SHAKE stats (type/ave/delta) on step 445000 - 2 1.08996 3.02262e-06 - 4 0.944963 0 - 5 0.999961 8.7832e-06 - 6 109.47 0.000726096 ----------------- Step 445000 ----- CPU = 1201.9147 (sec) ---------------- -TotEng = -3315.2391 KinEng = 652.2345 Temp = 301.1163 -PotEng = -3967.4736 E_bond = 0.9438 E_angle = 3.8878 -E_dihed = 0.0703 E_impro = 0.0000 E_vdwl = 719.6493 -E_coul = 14778.5866 E_long = -19470.6113 Press = -870.1699 -Volume = 11061.3843 -SHAKE stats (type/ave/delta) on step 446000 - 2 1.09008 2.99724e-06 - 4 0.945073 0 - 5 1.00008 1.22925e-05 - 6 109.47 0.000895912 ----------------- Step 446000 ----- CPU = 1204.4231 (sec) ---------------- -TotEng = -3408.9747 KinEng = 634.6900 Temp = 293.0165 -PotEng = -4043.6647 E_bond = 1.7994 E_angle = 2.6226 -E_dihed = 0.2130 E_impro = 0.0000 E_vdwl = 766.4188 -E_coul = 14654.1358 E_long = -19468.8544 Press = -288.3443 -Volume = 11164.5667 -SHAKE stats (type/ave/delta) on step 447000 - 2 1.09006 1.19703e-06 - 4 0.945054 0 - 5 1.00006 6.68032e-06 - 6 109.47 0.000698104 ----------------- Step 447000 ----- CPU = 1206.9320 (sec) ---------------- -TotEng = -3420.4664 KinEng = 609.5668 Temp = 281.4179 -PotEng = -4030.0333 E_bond = 1.6178 E_angle = 3.3250 -E_dihed = 0.1643 E_impro = 0.0000 E_vdwl = 793.0920 -E_coul = 14638.6161 E_long = -19466.8484 Press = -204.7980 -Volume = 11201.4858 -SHAKE stats (type/ave/delta) on step 448000 - 2 1.08996 8.99613e-07 - 4 0.944962 0 - 5 0.99996 5.82134e-06 - 6 109.47 0.000431786 ----------------- Step 448000 ----- CPU = 1209.4803 (sec) ---------------- -TotEng = -3338.8331 KinEng = 671.0701 Temp = 309.8121 -PotEng = -4009.9031 E_bond = 0.1359 E_angle = 2.4039 -E_dihed = 1.2107 E_impro = 0.0000 E_vdwl = 780.0115 -E_coul = 14673.6392 E_long = -19467.3043 Press = 356.1278 -Volume = 10908.0739 -SHAKE stats (type/ave/delta) on step 449000 - 2 1.08986 2.13761e-07 - 4 0.944881 2.66454e-15 - 5 0.999875 5.67006e-06 - 6 109.47 0.000395408 ----------------- Step 449000 ----- CPU = 1212.0095 (sec) ---------------- -TotEng = -3421.9590 KinEng = 615.7887 Temp = 284.2904 -PotEng = -4037.7477 E_bond = 0.8332 E_angle = 3.5458 -E_dihed = 0.3097 E_impro = 0.0000 E_vdwl = 766.2296 -E_coul = 14659.6954 E_long = -19468.3616 Press = -397.5488 -Volume = 10802.0569 -SHAKE stats (type/ave/delta) on step 450000 - 2 1.08992 7.29499e-07 - 4 0.944932 0 - 5 0.999928 5.04619e-06 - 6 109.47 0.000428145 ----------------- Step 450000 ----- CPU = 1214.8477 (sec) ---------------- -TotEng = -3345.1680 KinEng = 655.6015 Temp = 302.6707 -PotEng = -4000.7694 E_bond = 0.6693 E_angle = 3.9286 -E_dihed = 0.2035 E_impro = 0.0000 E_vdwl = 805.7874 -E_coul = 14657.2399 E_long = -19468.5982 Press = 1520.2477 -Volume = 10543.6148 -SHAKE stats (type/ave/delta) on step 451000 - 2 1.08998 1.23885e-07 - 4 0.944983 0 - 5 0.999982 3.9996e-06 - 6 109.47 0.000346938 ----------------- Step 451000 ----- CPU = 1217.5173 (sec) ---------------- -TotEng = -3347.1018 KinEng = 621.3187 Temp = 286.8434 -PotEng = -3968.4205 E_bond = 0.4903 E_angle = 3.9434 -E_dihed = 0.5783 E_impro = 0.0000 E_vdwl = 741.9620 -E_coul = 14748.1301 E_long = -19463.5246 Press = -751.6611 -Volume = 11178.3681 -SHAKE stats (type/ave/delta) on step 452000 - 2 1.09005 2.93597e-06 - 4 0.945045 6.66134e-16 - 5 1.00005 6.27392e-06 - 6 109.47 0.000798205 ----------------- Step 452000 ----- CPU = 1220.1499 (sec) ---------------- -TotEng = -3293.8863 KinEng = 655.0957 Temp = 302.4372 -PotEng = -3948.9820 E_bond = 1.4989 E_angle = 3.4881 -E_dihed = 1.4455 E_impro = 0.0000 E_vdwl = 786.9720 -E_coul = 14720.6065 E_long = -19462.9929 Press = 558.9432 -Volume = 11079.7720 -SHAKE stats (type/ave/delta) on step 453000 - 2 1.08999 9.1779e-07 - 4 0.944991 1.11022e-15 - 5 0.999992 6.18295e-06 - 6 109.47 0.000444998 ----------------- Step 453000 ----- CPU = 1222.7825 (sec) ---------------- -TotEng = -3360.6769 KinEng = 658.3429 Temp = 303.9363 -PotEng = -4019.0198 E_bond = 0.1573 E_angle = 7.1020 -E_dihed = 0.4396 E_impro = 0.0000 E_vdwl = 799.5422 -E_coul = 14642.8631 E_long = -19469.1240 Press = 586.6360 -Volume = 10831.7772 -SHAKE stats (type/ave/delta) on step 454000 - 2 1.09001 3.7514e-06 - 4 0.945011 0 - 5 1.00001 4.4186e-06 - 6 109.47 0.000516405 ----------------- Step 454000 ----- CPU = 1225.4476 (sec) ---------------- -TotEng = -3370.6874 KinEng = 647.5605 Temp = 298.9584 -PotEng = -4018.2479 E_bond = 0.8583 E_angle = 2.6025 -E_dihed = 0.4948 E_impro = 0.0000 E_vdwl = 765.4836 -E_coul = 14679.8602 E_long = -19467.5473 Press = -124.7778 -Volume = 10825.4362 -SHAKE stats (type/ave/delta) on step 455000 - 2 1.09 2.06709e-06 - 4 0.945 1.55431e-15 - 5 1 6.99437e-06 - 6 109.47 0.000767804 ----------------- Step 455000 ----- CPU = 1228.1374 (sec) ---------------- -TotEng = -3340.2564 KinEng = 638.8229 Temp = 294.9246 -PotEng = -3979.0794 E_bond = 0.5014 E_angle = 5.7367 -E_dihed = 0.5053 E_impro = 0.0000 E_vdwl = 767.3838 -E_coul = 14713.4359 E_long = -19466.6424 Press = 70.3053 -Volume = 11080.0234 -SHAKE stats (type/ave/delta) on step 456000 - 2 1.08995 1.59482e-06 - 4 0.944958 0 - 5 0.999956 7.22158e-06 - 6 109.47 0.000639708 ----------------- Step 456000 ----- CPU = 1230.7838 (sec) ---------------- -TotEng = -3322.2912 KinEng = 656.8700 Temp = 303.2563 -PotEng = -3979.1612 E_bond = 0.0809 E_angle = 6.2984 -E_dihed = 1.0438 E_impro = 0.0000 E_vdwl = 731.0592 -E_coul = 14748.1198 E_long = -19465.7633 Press = -912.8845 -Volume = 11194.8110 -SHAKE stats (type/ave/delta) on step 457000 - 2 1.08991 3.27979e-07 - 4 0.944923 0 - 5 0.999919 4.355e-06 - 6 109.47 0.000406848 ----------------- Step 457000 ----- CPU = 1233.4526 (sec) ---------------- -TotEng = -3334.0917 KinEng = 644.9017 Temp = 297.7309 -PotEng = -3978.9934 E_bond = 0.5806 E_angle = 6.8471 -E_dihed = 1.0941 E_impro = 0.0000 E_vdwl = 743.4524 -E_coul = 14737.0807 E_long = -19468.0484 Press = -628.8360 -Volume = 11162.6563 -SHAKE stats (type/ave/delta) on step 458000 - 2 1.09001 1.54861e-06 - 4 0.94501 0 - 5 1.00001 3.83402e-06 - 6 109.47 0.000378019 ----------------- Step 458000 ----- CPU = 1236.0681 (sec) ---------------- -TotEng = -3375.0137 KinEng = 640.3970 Temp = 295.6513 -PotEng = -4015.4107 E_bond = 0.2652 E_angle = 5.6324 -E_dihed = 0.4994 E_impro = 0.0000 E_vdwl = 831.4706 -E_coul = 14613.8644 E_long = -19467.1426 Press = 993.2600 -Volume = 11028.8514 -SHAKE stats (type/ave/delta) on step 459000 - 2 1.09001 3.84457e-07 - 4 0.945013 0 - 5 1.00001 4.35378e-06 - 6 109.47 0.000454379 ----------------- Step 459000 ----- CPU = 1238.6848 (sec) ---------------- -TotEng = -3414.4579 KinEng = 639.6043 Temp = 295.2853 -PotEng = -4054.0621 E_bond = 0.3406 E_angle = 3.3302 -E_dihed = 1.3583 E_impro = 0.0000 E_vdwl = 801.2787 -E_coul = 14610.2999 E_long = -19470.6699 Press = 428.7730 -Volume = 10781.8768 -SHAKE stats (type/ave/delta) on step 460000 - 2 1.08998 1.52662e-06 - 4 0.944987 0 - 5 0.999987 1.00966e-05 - 6 109.47 0.000616873 ----------------- Step 460000 ----- CPU = 1241.3320 (sec) ---------------- -TotEng = -3305.5132 KinEng = 650.2126 Temp = 300.1828 -PotEng = -3955.7257 E_bond = 1.8850 E_angle = 4.8529 -E_dihed = 0.3186 E_impro = 0.0000 E_vdwl = 801.3220 -E_coul = 14702.2570 E_long = -19466.3613 Press = 838.7476 -Volume = 10985.2881 -SHAKE stats (type/ave/delta) on step 461000 - 2 1.08996 2.87511e-06 - 4 0.944968 0 - 5 0.999967 8.58862e-06 - 6 109.47 0.000791753 ----------------- Step 461000 ----- CPU = 1243.9824 (sec) ---------------- -TotEng = -3346.8680 KinEng = 636.5991 Temp = 293.8979 -PotEng = -3983.4671 E_bond = 0.8957 E_angle = 4.6776 -E_dihed = 0.6231 E_impro = 0.0000 E_vdwl = 721.3599 -E_coul = 14759.0363 E_long = -19470.0598 Press = -1045.5545 -Volume = 11000.6160 -SHAKE stats (type/ave/delta) on step 462000 - 2 1.09002 2.12777e-07 - 4 0.94502 0 - 5 1.00002 4.28993e-06 - 6 109.47 0.000418122 ----------------- Step 462000 ----- CPU = 1246.6422 (sec) ---------------- -TotEng = -3359.1795 KinEng = 632.2173 Temp = 291.8749 -PotEng = -3991.3968 E_bond = 0.2140 E_angle = 3.7194 -E_dihed = 1.0402 E_impro = 0.0000 E_vdwl = 771.4396 -E_coul = 14698.4438 E_long = -19466.2539 Press = 160.4773 -Volume = 10975.4928 -SHAKE stats (type/ave/delta) on step 463000 - 2 1.0901 1.09773e-06 - 4 0.945088 0 - 5 1.00009 6.36878e-06 - 6 109.47 0.000572807 ----------------- Step 463000 ----- CPU = 1249.6638 (sec) ---------------- -TotEng = -3372.7184 KinEng = 612.9934 Temp = 282.9999 -PotEng = -3985.7117 E_bond = 0.0530 E_angle = 5.3491 -E_dihed = 0.2455 E_impro = 0.0000 E_vdwl = 749.0976 -E_coul = 14726.8905 E_long = -19467.3474 Press = -568.3287 -Volume = 11221.9343 -SHAKE stats (type/ave/delta) on step 464000 - 2 1.09001 2.41183e-06 - 4 0.945014 0 - 5 1.00001 8.70219e-06 - 6 109.47 0.000779894 ----------------- Step 464000 ----- CPU = 1252.4009 (sec) ---------------- -TotEng = -3352.4129 KinEng = 662.6910 Temp = 305.9437 -PotEng = -4015.1038 E_bond = 0.3505 E_angle = 4.7078 -E_dihed = 0.1985 E_impro = 0.0000 E_vdwl = 777.4651 -E_coul = 14665.6409 E_long = -19463.4667 Press = 224.4900 -Volume = 10970.8999 -SHAKE stats (type/ave/delta) on step 465000 - 2 1.0901 1.08235e-06 - 4 0.945084 0 - 5 1.00009 6.21445e-06 - 6 109.47 0.000493818 ----------------- Step 465000 ----- CPU = 1255.2326 (sec) ---------------- -TotEng = -3378.2933 KinEng = 649.4761 Temp = 299.8428 -PotEng = -4027.7694 E_bond = 0.6832 E_angle = 1.5745 -E_dihed = 0.3677 E_impro = 0.0000 E_vdwl = 763.5389 -E_coul = 14675.0328 E_long = -19468.9666 Press = 48.3177 -Volume = 10853.3379 -SHAKE stats (type/ave/delta) on step 466000 - 2 1.08988 2.17128e-06 - 4 0.9449 0 - 5 0.999895 5.87831e-06 - 6 109.47 0.000650432 ----------------- Step 466000 ----- CPU = 1258.0482 (sec) ---------------- -TotEng = -3377.4966 KinEng = 653.3921 Temp = 301.6507 -PotEng = -4030.8888 E_bond = 0.0390 E_angle = 5.3458 -E_dihed = 1.6962 E_impro = 0.0000 E_vdwl = 791.1787 -E_coul = 14637.6834 E_long = -19466.8318 Press = 922.7651 -Volume = 10492.0647 -SHAKE stats (type/ave/delta) on step 467000 - 2 1.09007 2.25406e-07 - 4 0.945064 0 - 5 1.00007 4.21822e-06 - 6 109.47 0.000372805 ----------------- Step 467000 ----- CPU = 1260.8570 (sec) ---------------- -TotEng = -3383.0840 KinEng = 644.9923 Temp = 297.7728 -PotEng = -4028.0763 E_bond = 1.0490 E_angle = 2.5025 -E_dihed = 2.0767 E_impro = 0.0000 E_vdwl = 699.1517 -E_coul = 14736.0568 E_long = -19468.9130 Press = -1439.1008 -Volume = 10793.5064 -SHAKE stats (type/ave/delta) on step 468000 - 2 1.09002 1.10058e-06 - 4 0.945022 0 - 5 1.00002 6.19963e-06 - 6 109.47 0.000791669 ----------------- Step 468000 ----- CPU = 1263.7230 (sec) ---------------- -TotEng = -3393.5777 KinEng = 614.8442 Temp = 283.8544 -PotEng = -4008.4219 E_bond = 0.8910 E_angle = 4.4620 -E_dihed = 0.0304 E_impro = 0.0000 E_vdwl = 792.9610 -E_coul = 14659.1699 E_long = -19465.9362 Press = 542.9014 -Volume = 10944.5469 -SHAKE stats (type/ave/delta) on step 469000 - 2 1.09002 6.62383e-07 - 4 0.945014 0 - 5 1.00002 5.33693e-06 - 6 109.47 0.000463904 ----------------- Step 469000 ----- CPU = 1266.4952 (sec) ---------------- -TotEng = -3364.8393 KinEng = 642.7696 Temp = 296.7466 -PotEng = -4007.6088 E_bond = 2.1943 E_angle = 3.2014 -E_dihed = 0.2136 E_impro = 0.0000 E_vdwl = 780.0427 -E_coul = 14674.1003 E_long = -19467.3611 Press = 25.9530 -Volume = 11116.6341 -SHAKE stats (type/ave/delta) on step 470000 - 2 1.09014 6.87679e-07 - 4 0.945121 0 - 5 1.00013 5.3371e-06 - 6 109.47 0.000501379 ----------------- Step 470000 ----- CPU = 1269.3149 (sec) ---------------- -TotEng = -3296.8045 KinEng = 692.5568 Temp = 319.7318 -PotEng = -3989.3614 E_bond = 2.2655 E_angle = 6.8212 -E_dihed = 0.2935 E_impro = 0.0000 E_vdwl = 727.0677 -E_coul = 14740.4421 E_long = -19466.2513 Press = -906.3629 -Volume = 10913.6972 -SHAKE stats (type/ave/delta) on step 471000 - 2 1.09017 3.87841e-07 - 4 0.945143 0 - 5 1.00015 3.99946e-06 - 6 109.47 0.00035536 ----------------- Step 471000 ----- CPU = 1272.1836 (sec) ---------------- -TotEng = -3354.5095 KinEng = 671.6471 Temp = 310.0785 -PotEng = -4026.1566 E_bond = 0.0551 E_angle = 3.8819 -E_dihed = 0.2896 E_impro = 0.0000 E_vdwl = 778.0326 -E_coul = 14660.1459 E_long = -19468.5616 Press = 446.9443 -Volume = 10618.2484 -SHAKE stats (type/ave/delta) on step 472000 - 2 1.09004 1.3656e-06 - 4 0.945034 0 - 5 1.00004 6.78843e-06 - 6 109.47 0.000632264 ----------------- Step 472000 ----- CPU = 1275.0313 (sec) ---------------- -TotEng = -3360.5815 KinEng = 648.6035 Temp = 299.4399 -PotEng = -4009.1850 E_bond = 0.3710 E_angle = 4.6000 -E_dihed = 0.4691 E_impro = 0.0000 E_vdwl = 731.4705 -E_coul = 14720.7217 E_long = -19466.8173 Press = -472.5935 -Volume = 10809.3410 -SHAKE stats (type/ave/delta) on step 473000 - 2 1.09014 2.77885e-06 - 4 0.945121 0 - 5 1.00013 7.95276e-06 - 6 109.47 0.000704654 ----------------- Step 473000 ----- CPU = 1277.8597 (sec) ---------------- -TotEng = -3398.1276 KinEng = 636.0882 Temp = 293.6620 -PotEng = -4034.2159 E_bond = 0.0592 E_angle = 5.8897 -E_dihed = 1.3305 E_impro = 0.0000 E_vdwl = 768.5121 -E_coul = 14656.3889 E_long = -19466.3963 Press = -183.6109 -Volume = 10822.7810 -SHAKE stats (type/ave/delta) on step 474000 - 2 1.08995 2.87712e-07 - 4 0.944956 1.66533e-15 - 5 0.999954 4.75886e-06 - 6 109.47 0.000410867 ----------------- Step 474000 ----- CPU = 1280.4737 (sec) ---------------- -TotEng = -3317.9731 KinEng = 658.9441 Temp = 304.2139 -PotEng = -3976.9171 E_bond = 0.4656 E_angle = 4.4910 -E_dihed = 1.3499 E_impro = 0.0000 E_vdwl = 757.9884 -E_coul = 14724.3655 E_long = -19465.5775 Press = -224.3660 -Volume = 11074.1895 -SHAKE stats (type/ave/delta) on step 475000 - 2 1.08992 2.57742e-06 - 4 0.944935 0 - 5 0.999931 7.54501e-06 - 6 109.47 0.000873307 ----------------- Step 475000 ----- CPU = 1283.0517 (sec) ---------------- -TotEng = -3352.6069 KinEng = 636.6397 Temp = 293.9166 -PotEng = -3989.2466 E_bond = 1.9348 E_angle = 7.0623 -E_dihed = 0.7912 E_impro = 0.0000 E_vdwl = 728.9420 -E_coul = 14739.0873 E_long = -19467.0643 Press = -784.6717 -Volume = 10952.8915 -SHAKE stats (type/ave/delta) on step 476000 - 2 1.09001 1.38208e-06 - 4 0.945012 6.66134e-16 - 5 1.00001 4.23192e-06 - 6 109.47 0.000377121 ----------------- Step 476000 ----- CPU = 1285.6772 (sec) ---------------- -TotEng = -3437.1038 KinEng = 630.7160 Temp = 291.1818 -PotEng = -4067.8198 E_bond = 0.6723 E_angle = 6.3923 -E_dihed = 0.2963 E_impro = 0.0000 E_vdwl = 839.6058 -E_coul = 14553.0279 E_long = -19467.8144 Press = 911.6495 -Volume = 10902.7062 -SHAKE stats (type/ave/delta) on step 477000 - 2 1.09007 3.36681e-06 - 4 0.945061 0 - 5 1.00007 9.5262e-06 - 6 109.47 0.000870316 ----------------- Step 477000 ----- CPU = 1288.2625 (sec) ---------------- -TotEng = -3343.6273 KinEng = 662.1093 Temp = 305.6752 -PotEng = -4005.7366 E_bond = 1.0965 E_angle = 9.1189 -E_dihed = 0.5688 E_impro = 0.0000 E_vdwl = 895.7729 -E_coul = 14555.2463 E_long = -19467.5402 Press = 2917.8633 -Volume = 10616.6332 -SHAKE stats (type/ave/delta) on step 478000 - 2 1.08999 1.0963e-06 - 4 0.944991 0 - 5 0.999992 5.68222e-06 - 6 109.47 0.000449156 ----------------- Step 478000 ----- CPU = 1290.9283 (sec) ---------------- -TotEng = -3287.7864 KinEng = 682.3232 Temp = 315.0073 -PotEng = -3970.1096 E_bond = 0.1875 E_angle = 10.9549 -E_dihed = 0.4619 E_impro = 0.0000 E_vdwl = 694.5695 -E_coul = 14790.4859 E_long = -19466.7693 Press = -1621.2723 -Volume = 11241.0847 -SHAKE stats (type/ave/delta) on step 479000 - 2 1.08996 7.53261e-07 - 4 0.944966 0 - 5 0.999965 4.72724e-06 - 6 109.47 0.000477466 ----------------- Step 479000 ----- CPU = 1293.5446 (sec) ---------------- -TotEng = -3356.8676 KinEng = 652.7503 Temp = 301.3544 -PotEng = -4009.6180 E_bond = 0.8709 E_angle = 5.3351 -E_dihed = 1.1422 E_impro = 0.0000 E_vdwl = 765.9653 -E_coul = 14684.9581 E_long = -19467.8896 Press = 169.0484 -Volume = 10977.2599 -SHAKE stats (type/ave/delta) on step 480000 - 2 1.08993 1.10879e-05 - 4 0.944937 0 - 5 0.999935 9.45567e-06 - 6 109.47 0.000776292 ----------------- Step 480000 ----- CPU = 1296.1357 (sec) ---------------- -TotEng = -3362.3691 KinEng = 649.9252 Temp = 300.0501 -PotEng = -4012.2943 E_bond = 0.0533 E_angle = 8.0225 -E_dihed = 0.3254 E_impro = 0.0000 E_vdwl = 790.3673 -E_coul = 14655.6262 E_long = -19466.6890 Press = 378.6665 -Volume = 10932.5670 -SHAKE stats (type/ave/delta) on step 481000 - 2 1.09003 5.30896e-07 - 4 0.945025 0 - 5 1.00003 3.89466e-06 - 6 109.47 0.000400751 ----------------- Step 481000 ----- CPU = 1298.7135 (sec) ---------------- -TotEng = -3406.5408 KinEng = 636.9290 Temp = 294.0502 -PotEng = -4043.4698 E_bond = 0.2278 E_angle = 5.9197 -E_dihed = 1.0196 E_impro = 0.0000 E_vdwl = 761.2233 -E_coul = 14656.0329 E_long = -19467.8931 Press = -627.3314 -Volume = 10895.6982 -SHAKE stats (type/ave/delta) on step 482000 - 2 1.09 2.30189e-07 - 4 0.945003 0 - 5 1 4.40949e-06 - 6 109.47 0.00039626 ----------------- Step 482000 ----- CPU = 1301.3342 (sec) ---------------- -TotEng = -3328.2765 KinEng = 663.1841 Temp = 306.1714 -PotEng = -3991.4606 E_bond = 0.5038 E_angle = 6.4889 -E_dihed = 1.5250 E_impro = 0.0000 E_vdwl = 810.5681 -E_coul = 14657.5608 E_long = -19468.1072 Press = 1001.5778 -Volume = 10846.9119 -SHAKE stats (type/ave/delta) on step 483000 - 2 1.09 1.65104e-06 - 4 0.945003 0 - 5 1 7.13623e-06 - 6 109.47 0.000795704 ----------------- Step 483000 ----- CPU = 1303.9048 (sec) ---------------- -TotEng = -3358.3631 KinEng = 663.2735 Temp = 306.2127 -PotEng = -4021.6366 E_bond = 0.3285 E_angle = 7.3496 -E_dihed = 0.7963 E_impro = 0.0000 E_vdwl = 771.2280 -E_coul = 14668.5867 E_long = -19469.9257 Press = -249.7850 -Volume = 10943.6187 -SHAKE stats (type/ave/delta) on step 484000 - 2 1.09011 2.07297e-06 - 4 0.945099 0 - 5 1.00011 5.83592e-06 - 6 109.47 0.000446327 ----------------- Step 484000 ----- CPU = 1306.4499 (sec) ---------------- -TotEng = -3415.2574 KinEng = 657.6067 Temp = 303.5964 -PotEng = -4072.8641 E_bond = 1.2613 E_angle = 5.8607 -E_dihed = 1.0205 E_impro = 0.0000 E_vdwl = 836.3788 -E_coul = 14551.5167 E_long = -19468.9020 Press = 822.6496 -Volume = 10965.1890 -SHAKE stats (type/ave/delta) on step 485000 - 2 1.08989 2.41604e-06 - 4 0.94491 0 - 5 0.999904 6.08119e-06 - 6 109.47 0.000641156 ----------------- Step 485000 ----- CPU = 1309.0316 (sec) ---------------- -TotEng = -3299.6454 KinEng = 661.3803 Temp = 305.3386 -PotEng = -3961.0257 E_bond = 0.5000 E_angle = 4.3762 -E_dihed = 0.3947 E_impro = 0.0000 E_vdwl = 766.3602 -E_coul = 14733.9368 E_long = -19466.5936 Press = -101.7526 -Volume = 11157.4083 -SHAKE stats (type/ave/delta) on step 486000 - 2 1.08985 2.81085e-07 - 4 0.944872 0 - 5 0.999866 4.28759e-06 - 6 109.47 0.000356112 ----------------- Step 486000 ----- CPU = 1311.6477 (sec) ---------------- -TotEng = -3328.2517 KinEng = 650.2640 Temp = 300.2066 -PotEng = -3978.5157 E_bond = 0.0009 E_angle = 5.2911 -E_dihed = 0.6022 E_impro = 0.0000 E_vdwl = 812.1149 -E_coul = 14671.0535 E_long = -19467.5783 Press = 1206.6929 -Volume = 10858.9518 -SHAKE stats (type/ave/delta) on step 487000 - 2 1.08993 8.95983e-07 - 4 0.944939 0 - 5 0.999936 3.99423e-06 - 6 109.47 0.000366417 ----------------- Step 487000 ----- CPU = 1314.4685 (sec) ---------------- -TotEng = -3303.4974 KinEng = 666.6719 Temp = 307.7816 -PotEng = -3970.1693 E_bond = 0.4258 E_angle = 7.4373 -E_dihed = 1.5720 E_impro = 0.0000 E_vdwl = 821.8159 -E_coul = 14666.0049 E_long = -19467.4253 Press = 1252.1819 -Volume = 11066.1125 -SHAKE stats (type/ave/delta) on step 488000 - 2 1.08991 3.5569e-06 - 4 0.94492 0 - 5 0.999917 5.72918e-06 - 6 109.47 0.000716199 ----------------- Step 488000 ----- CPU = 1317.2156 (sec) ---------------- -TotEng = -3399.0349 KinEng = 610.4586 Temp = 281.8296 -PotEng = -4009.4935 E_bond = 0.6457 E_angle = 8.7645 -E_dihed = 1.2898 E_impro = 0.0000 E_vdwl = 805.2802 -E_coul = 14643.4437 E_long = -19468.9174 Press = 287.0118 -Volume = 11032.1757 -SHAKE stats (type/ave/delta) on step 489000 - 2 1.09006 4.74145e-07 - 4 0.94505 0 - 5 1.00005 4.64767e-06 - 6 109.47 0.000379773 ----------------- Step 489000 ----- CPU = 1320.0311 (sec) ---------------- -TotEng = -3351.9188 KinEng = 672.2737 Temp = 310.3678 -PotEng = -4024.1925 E_bond = 0.3619 E_angle = 5.9551 -E_dihed = 0.2385 E_impro = 0.0000 E_vdwl = 783.8059 -E_coul = 14650.6481 E_long = -19465.2021 Press = 522.2406 -Volume = 10741.9230 -SHAKE stats (type/ave/delta) on step 490000 - 2 1.09005 4.01635e-06 - 4 0.945043 0 - 5 1.00005 6.82212e-06 - 6 109.47 0.000616457 ----------------- Step 490000 ----- CPU = 1322.7725 (sec) ---------------- -TotEng = -3333.2386 KinEng = 676.1339 Temp = 312.1499 -PotEng = -4009.3725 E_bond = 0.9566 E_angle = 7.0540 -E_dihed = 1.1702 E_impro = 0.0000 E_vdwl = 794.3384 -E_coul = 14657.2045 E_long = -19470.0962 Press = 381.8691 -Volume = 10969.9841 -SHAKE stats (type/ave/delta) on step 491000 - 2 1.09006 2.24938e-07 - 4 0.945055 0 - 5 1.00006 5.81242e-06 - 6 109.47 0.000634616 ----------------- Step 491000 ----- CPU = 1325.5058 (sec) ---------------- -TotEng = -3402.6360 KinEng = 628.0644 Temp = 289.9577 -PotEng = -4030.7005 E_bond = 0.1170 E_angle = 8.0709 -E_dihed = 0.3513 E_impro = 0.0000 E_vdwl = 790.4669 -E_coul = 14638.8602 E_long = -19468.5668 Press = 317.4831 -Volume = 10918.9032 -SHAKE stats (type/ave/delta) on step 492000 - 2 1.09008 5.94327e-06 - 4 0.945073 0 - 5 1.00008 9.86988e-06 - 6 109.47 0.000839516 ----------------- Step 492000 ----- CPU = 1328.2147 (sec) ---------------- -TotEng = -3348.4831 KinEng = 649.7102 Temp = 299.9509 -PotEng = -3998.1932 E_bond = 0.5851 E_angle = 8.1569 -E_dihed = 1.6250 E_impro = 0.0000 E_vdwl = 769.1682 -E_coul = 14689.5144 E_long = -19467.2429 Press = 334.5475 -Volume = 10704.1742 -SHAKE stats (type/ave/delta) on step 493000 - 2 1.09 3.65294e-06 - 4 0.944997 0 - 5 0.999998 1.29867e-05 - 6 109.47 0.00106877 ----------------- Step 493000 ----- CPU = 1330.9196 (sec) ---------------- -TotEng = -3395.2685 KinEng = 640.6747 Temp = 295.7795 -PotEng = -4035.9432 E_bond = 0.1570 E_angle = 6.5839 -E_dihed = 0.5507 E_impro = 0.0000 E_vdwl = 752.9747 -E_coul = 14673.6670 E_long = -19469.8764 Press = -726.4643 -Volume = 10938.1999 -SHAKE stats (type/ave/delta) on step 494000 - 2 1.08991 1.31556e-05 - 4 0.944924 0 - 5 0.999918 9.33406e-06 - 6 109.47 0.000877392 ----------------- Step 494000 ----- CPU = 1333.6591 (sec) ---------------- -TotEng = -3365.9718 KinEng = 639.6167 Temp = 295.2910 -PotEng = -4005.5885 E_bond = 1.4420 E_angle = 5.8077 -E_dihed = 1.7430 E_impro = 0.0000 E_vdwl = 759.0194 -E_coul = 14690.2773 E_long = -19463.8779 Press = -442.5672 -Volume = 11060.5666 -SHAKE stats (type/ave/delta) on step 495000 - 2 1.08994 1.16998e-06 - 4 0.944952 0 - 5 0.99995 7.37022e-06 - 6 109.47 0.000571396 ----------------- Step 495000 ----- CPU = 1336.3984 (sec) ---------------- -TotEng = -3335.0892 KinEng = 677.0327 Temp = 312.5648 -PotEng = -4012.1219 E_bond = 3.1718 E_angle = 7.6625 -E_dihed = 0.2930 E_impro = 0.0000 E_vdwl = 852.2374 -E_coul = 14594.5814 E_long = -19470.0678 Press = 1735.0266 -Volume = 10708.3651 -SHAKE stats (type/ave/delta) on step 496000 - 2 1.08997 1.63468e-06 - 4 0.94497 0 - 5 0.99997 8.5352e-06 - 6 109.47 0.000732409 ----------------- Step 496000 ----- CPU = 1339.0835 (sec) ---------------- -TotEng = -3315.5874 KinEng = 684.0168 Temp = 315.7891 -PotEng = -3999.6042 E_bond = 1.2805 E_angle = 6.2996 -E_dihed = 2.1640 E_impro = 0.0000 E_vdwl = 782.2912 -E_coul = 14677.4740 E_long = -19469.1136 Press = 954.1167 -Volume = 10722.6780 -SHAKE stats (type/ave/delta) on step 497000 - 2 1.08998 9.8098e-07 - 4 0.944977 0 - 5 0.999978 6.39855e-06 - 6 109.47 0.000613386 ----------------- Step 497000 ----- CPU = 1341.7736 (sec) ---------------- -TotEng = -3308.4699 KinEng = 674.6713 Temp = 311.4747 -PotEng = -3983.1413 E_bond = 0.6520 E_angle = 4.2565 -E_dihed = 0.4553 E_impro = 0.0000 E_vdwl = 745.9303 -E_coul = 14736.6469 E_long = -19471.0822 Press = 38.3195 -Volume = 10828.4373 -SHAKE stats (type/ave/delta) on step 498000 - 2 1.08997 4.41143e-07 - 4 0.944973 0 - 5 0.999972 4.93963e-06 - 6 109.47 0.000386632 ----------------- Step 498000 ----- CPU = 1344.6330 (sec) ---------------- -TotEng = -3394.7912 KinEng = 629.6455 Temp = 290.6877 -PotEng = -4024.4367 E_bond = 1.1545 E_angle = 8.1298 -E_dihed = 1.1057 E_impro = 0.0000 E_vdwl = 816.2350 -E_coul = 14614.6815 E_long = -19465.7433 Press = 613.6710 -Volume = 10945.8587 -SHAKE stats (type/ave/delta) on step 499000 - 2 1.09002 2.20651e-07 - 4 0.945014 0 - 5 1.00002 4.40852e-06 - 6 109.47 0.00037939 ----------------- Step 499000 ----- CPU = 1347.2388 (sec) ---------------- -TotEng = -3411.3922 KinEng = 652.3167 Temp = 301.1542 -PotEng = -4063.7089 E_bond = 0.7696 E_angle = 8.2586 -E_dihed = 0.4352 E_impro = 0.0000 E_vdwl = 744.5267 -E_coul = 14650.5006 E_long = -19468.1994 Press = -1217.7466 -Volume = 11035.6920 -SHAKE stats (type/ave/delta) on step 500000 - 2 1.08996 8.00553e-06 - 4 0.944962 0 - 5 0.999961 8.97479e-06 - 6 109.47 0.00112418 ----------------- Step 500000 ----- CPU = 1349.8561 (sec) ---------------- -TotEng = -3327.7593 KinEng = 651.3332 Temp = 300.7002 -PotEng = -3979.0925 E_bond = 0.7296 E_angle = 6.6801 -E_dihed = 0.4886 E_impro = 0.0000 E_vdwl = 731.9529 -E_coul = 14748.7008 E_long = -19467.6445 Press = -719.7057 -Volume = 11038.5394 -Loop time of 1349.86 on 8 procs for 500000 steps with 1090 atoms - -Pair time (%) = 679.473 (50.3367) -Bond time (%) = 1.86707 (0.138316) -Kspce time (%) = 261.02 (19.3369) -Neigh time (%) = 96.8519 (7.17498) -Comm time (%) = 135.06 (10.0055) -Outpt time (%) = 0.260919 (0.0193294) -Other time (%) = 175.324 (12.9883) - -FFT time (% of Kspce) = 33.6965 (12.9096) -FFT Gflps 3d (1d only) = 3.82287 52.8159 - -Nlocal: 136.25 ave 151 max 121 min -Histogram: 2 0 1 0 0 1 0 3 0 1 -Nghost: 4178.38 ave 4222 max 4147 min -Histogram: 2 0 2 0 2 0 0 0 0 2 -Neighs: 48626.9 ave 54888 max 40261 min -Histogram: 2 0 0 0 2 0 0 1 1 2 - -Total # of neighbors = 389015 -Ave neighs/atom = 356.894 -Ave special neighs/atom = 2.05872 -Neighbor list builds = 41260 -Dangerous builds = 6647 - -write_restart restart.*.lmp -PPPM initialization ... - G vector (1/distance) = 0.267323 - grid = 12 12 12 - stencil order = 5 - estimated absolute RMS force accuracy = 0.0262023 - estimated relative force accuracy = 7.89074e-05 - using double precision FFTs - 3d grid and FFT values/proc = 2197 288 -write_data data.*.lmp -PPPM initialization ... - G vector (1/distance) = 0.267323 - grid = 12 12 12 - stencil order = 5 - estimated absolute RMS force accuracy = 0.0262023 - estimated relative force accuracy = 7.89074e-05 - using double precision FFTs - 3d grid and FFT values/proc = 2197 288 diff --git a/examples/USER/fep/CC-CO/bar10/bar10.lmp b/examples/USER/fep/CC-CO/bar10/bar10.lmp deleted file mode 100644 index 74bc591405..0000000000 --- a/examples/USER/fep/CC-CO/bar10/bar10.lmp +++ /dev/null @@ -1,5003 +0,0 @@ -# Time-averaged data for fix fFEP -# TimeStep c_cFEP[1] c_cFEP[2] -0 79.3392 1.59471e-58 -100 72.0026 3.52574e-53 -200 188.213 7.75865e-138 -300 37.752 3.1495e-28 -400 215.408 1.19825e-157 -500 199.067 9.61895e-146 -600 23.1311 1.41052e-17 -700 690.535 0 -800 116.954 6.31797e-86 -900 115.407 8.47504e-85 -1000 42.1854 1.85606e-31 -1100 32.41 2.45375e-24 -1200 31.2118 1.83092e-23 -1300 100.167 1.07086e-73 -1400 116.999 5.8615e-86 -1500 138.119 2.41187e-101 -1600 177.535 4.65968e-130 -1700 39.2049 2.7533e-29 -1800 738.776 0 -1900 60.2067 1.38168e-44 -2000 207.587 5.96879e-152 -2100 14.8658 1.48073e-11 -2200 48.491 4.7323e-36 -2300 211.133 1.55983e-154 -2400 130.648 6.68383e-96 -2500 75.5862 8.64231e-56 -2600 40.8842 1.64637e-30 -2700 167.691 6.91789e-123 -2800 55.8613 2.02285e-41 -2900 169.157 5.91541e-124 -3000 188.288 6.84427e-138 -3100 335.841 2.21488e-245 -3200 67.0617 1.4016e-49 -3300 32.4461 2.30959e-24 -3400 64.7877 6.35666e-48 -3500 103.877 2.12437e-76 -3600 125.78 2.35179e-92 -3700 148.503 6.57469e-109 -3800 209.447 2.63693e-153 -3900 87.7961 1.10136e-64 -4000 84.1692 4.83177e-62 -4100 11.2613 6.25666e-09 -4200 66.0455 7.70685e-49 -4300 34.384 8.94931e-26 -4400 50.5103 1.59987e-37 -4500 177.183 8.41805e-130 -4600 65.9034 9.7818e-49 -4700 39.9155 8.35957e-30 -4800 140.935 2.14348e-103 -4900 562.769 0 -5000 66.2635 5.34647e-49 -5100 41.7281 3.99693e-31 -5200 36.075 5.24744e-27 -5300 43.6358 1.62938e-32 -5400 117.079 5.1229e-86 -5500 120.692 1.19615e-88 -5600 31.4966 1.1357e-23 -5700 53.0652 2.20214e-39 -5800 118.764 3.0346e-87 -5900 210.838 2.55877e-154 -6000 76.0186 4.18479e-56 -6100 157.025 4.0737e-115 -6200 32.6636 1.60347e-24 -6300 55.0813 7.48442e-41 -6400 20.7406 7.77734e-16 -6500 137.954 3.18015e-101 -6600 254.429 4.48973e-186 -6700 63.3049 7.64573e-47 -6800 166.731 3.46261e-122 -6900 136.335 4.81059e-100 -7000 30.888 3.15207e-23 -7100 519.642 0 -7200 145.081 2.04699e-106 -7300 44.4777 3.96928e-33 -7400 157.961 8.47521e-116 -7500 268.818 1.48144e-196 -7600 229.411 7.55041e-168 -7700 326.218 2.26753e-238 -7800 356.308 2.72389e-260 -7900 124.372 2.49272e-91 -8000 46.2368 2.07588e-34 -8100 68.053 2.65761e-50 -8200 38.5277 8.57391e-29 -8300 31.1604 1.99579e-23 -8400 42.4545 1.18192e-31 -8500 29.2126 5.23711e-22 -8600 197.278 1.93271e-144 -8700 78.9917 2.85632e-58 -8800 45.5204 6.90376e-34 -8900 89.4602 6.75635e-66 -9000 80.3111 3.12375e-59 -9100 81.2306 6.68086e-60 -9200 52.7307 3.85921e-39 -9300 17.7396 1.19396e-13 -9400 98.767 1.12158e-72 -9500 405.766 2.54499e-296 -9600 33.8601 2.15507e-25 -9700 125.343 4.89737e-92 -9800 48.5268 4.45678e-36 -9900 144.277 7.8849e-106 -10000 12.3707 9.73082e-10 -10100 210.169 7.85592e-154 -10200 203.781 3.53545e-149 -10300 316.001 6.28855e-231 -10400 477.644 0 -10500 73.3891 3.44499e-54 -10600 47.8418 1.40618e-35 -10700 368.47 3.76109e-269 -10800 45.4664 7.55932e-34 -10900 35.8553 7.58494e-27 -11000 157.481 1.89563e-115 -11100 207.108 1.33418e-151 -11200 63.8154 3.24725e-47 -11300 145.516 9.86882e-107 -11400 285.656 8.01964e-209 -11500 72.5637 1.37562e-53 -11600 136.432 4.08738e-100 -11700 38.675 6.69745e-29 -11800 91.7611 1.42399e-67 -11900 174.61 6.30065e-128 -12000 28.06 3.62019e-21 -12100 51.9222 1.49802e-38 -12200 66.8559 1.97954e-49 -12300 965.289 0 -12400 83.4415 1.63762e-61 -12500 133.563 5.02824e-98 -12600 9.63906 9.50819e-08 -12700 14.6444 2.14697e-11 -12800 50.4103 1.89186e-37 -12900 465.085 0 -13000 144.931 2.62927e-106 -13100 24.4149 1.63746e-18 -13200 74.7346 3.60639e-55 -13300 163.881 4.12701e-120 -13400 83.9753 6.68857e-62 -13500 154.508 2.77547e-113 -13600 91.1659 3.86428e-67 -13700 404.16 3.76455e-295 -13800 25.7126 1.85676e-19 -13900 514.932 0 -14000 61.4072 1.84428e-45 -14100 518.229 0 -14200 89.8532 3.49475e-66 -14300 148.15 1.18964e-108 -14400 27.0684 1.91028e-20 -14500 144.03 1.19323e-105 -14600 48.5564 4.24079e-36 -14700 972.489 0 -14800 883.97 0 -14900 54.0569 4.17249e-40 -15000 79.7869 7.52507e-59 -15100 393.643 1.72639e-287 -15200 36.8312 1.4758e-27 -15300 73.4038 3.36102e-54 -15400 96.0243 1.11651e-70 -15500 202.455 3.27341e-148 -15600 345.906 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-171900 64.8144 6.07759e-48 -172000 15.9245 2.50765e-12 -172100 58.5968 2.05671e-43 -172200 1410.7 0 -172300 161.703 1.59218e-118 -172400 241.649 9.17394e-177 -172500 143.632 2.3264e-105 -172600 108.841 5.14202e-80 -172700 51.719 2.10635e-38 -172800 407.726 9.51339e-298 -172900 143.071 5.96058e-105 -173000 275.488 2.0489e-201 -173100 229.371 8.07162e-168 -173200 149.046 2.64568e-109 -173300 101.757 7.43741e-75 -173400 33.1189 7.47095e-25 -173500 45.1778 1.2266e-33 -173600 71.4487 8.92848e-53 -173700 42.4189 1.25454e-31 -173800 123.778 6.75842e-91 -173900 172.631 1.74157e-126 -174000 40.6689 2.36237e-30 -174100 49.9299 4.235e-37 -174200 151.379 5.28649e-111 -174300 469.949 0 -174400 43.9442 9.71358e-33 -174500 74.8479 2.98211e-55 -174600 116.634 1.08096e-85 -174700 19.399 7.38152e-15 -174800 299.653 5.09919e-219 -174900 56.673 5.18359e-42 -175000 19.5969 5.2965e-15 -175100 103.379 4.89932e-76 -175200 89.0615 1.31865e-65 -175300 95.5813 2.34708e-70 -175400 330.121 3.25187e-241 -175500 88.2164 5.44204e-65 -175600 293.668 1.16923e-214 -175700 95.1309 4.99676e-70 -175800 83.5682 1.32409e-61 -175900 81.4419 4.68715e-60 -176000 220.888 1.22142e-161 -176100 93.6432 6.05983e-69 -176200 669.493 0 -176300 462.584 0 -176400 85.0252 1.14946e-62 -176500 59.0281 9.97646e-44 -176600 145.45 1.10224e-106 -176700 196.15 1.2811e-143 -176800 369.834 3.81838e-270 -176900 359.082 2.59823e-262 -177000 27.2666 1.37007e-20 -177100 28.5325 1.63877e-21 -177200 38.7589 5.81831e-29 -177300 63.0739 1.12632e-46 -177400 44.0231 8.50936e-33 -177500 162.448 4.56656e-119 -177600 745.717 0 -177700 195.51 3.75061e-143 -177800 49.0731 1.78252e-36 -177900 27.7103 6.50837e-21 -178000 639.26 0 -178100 153.098 2.95592e-112 -178200 99.2683 4.83769e-73 -178300 631.18 0 -178400 33.0765 8.02176e-25 -178500 38.6496 6.98869e-29 -178600 50.8005 9.83225e-38 -178700 138.463 1.35386e-101 -178800 371.148 4.21566e-271 -178900 86.4309 1.08764e-63 -179000 42.4876 1.11812e-31 -179100 13.1957 2.43874e-10 -179200 513.03 0 -179300 123.565 9.65199e-91 -179400 52.3977 6.74715e-39 -179500 11.2386 6.49885e-09 -179600 42.972 4.96124e-32 -179700 183.669 1.58544e-134 -179800 258.408 5.67011e-189 -179900 115.723 4.98257e-85 -180000 101.865 6.21172e-75 -180100 126.499 7.03661e-93 -180200 93.4583 8.26278e-69 -180300 35.181 2.35074e-26 -180400 380.855 3.57357e-278 -180500 271.454 1.77724e-198 -180600 101.786 7.08332e-75 -180700 186.244 2.11149e-136 -180800 111.43 6.68397e-82 -180900 70.826 2.53721e-52 -181000 363.122 2.96074e-265 -181100 21.7812 1.35749e-16 -181200 19.3819 7.59677e-15 -181300 54.3909 2.38299e-40 -181400 164.5 1.45963e-120 -181500 57.6835 9.51703e-43 -181600 457.005 0 -181700 25.5265 2.53739e-19 -181800 156.913 4.91458e-115 -181900 79.5343 1.14952e-58 -182000 103.039 8.66398e-76 -182100 58.1773 4.15719e-43 -182200 87.0997 3.54187e-64 -182300 113.287 2.96508e-83 -182400 71.5091 8.06852e-53 -182500 31.4257 1.27902e-23 -182600 488.444 0 -182700 571.38 0 -182800 381.33 1.61074e-278 -182900 752.339 0 -183000 133.806 3.34458e-98 -183100 111.335 7.83224e-82 -183200 1183.61 0 -183300 150.914 1.15276e-110 -183400 33.669 2.96942e-25 -183500 361.546 4.16418e-264 -183600 97.6255 7.60981e-72 -183700 293.529 1.47607e-214 -183800 72.244 2.35186e-53 -183900 260.408 1.98053e-190 -184000 53.1303 1.97428e-39 -184100 221.932 2.1196e-162 -184200 93.0322 1.68857e-68 -184300 84.4434 3.05023e-62 -184400 62.528 2.81414e-46 -184500 38.6448 7.04449e-29 -184600 36.2011 4.24678e-27 -184700 77.4245 3.95824e-57 -184800 227.599 1.57583e-166 -184900 61.7776 9.90832e-46 -185000 55.8358 2.1111e-41 -185100 156.642 7.73562e-115 -185200 51.9297 1.4793e-38 -185300 97.9275 4.58544e-72 -185400 196.772 4.51563e-144 -185500 197.879 7.05782e-145 -185600 31.7649 7.24088e-24 -185700 39.7889 1.03378e-29 -185800 54.455 2.13998e-40 -185900 184.442 4.33278e-135 -186000 235.525 2.65184e-172 -186100 123 2.49134e-90 -186200 122.169 1.00375e-89 -186300 64.0998 2.01517e-47 -186400 34.4759 7.67139e-26 -186500 45.4882 7.28802e-34 -186600 25.0802 5.36369e-19 -186700 119.62 7.21862e-88 -186800 497.458 0 -186900 243.135 7.59148e-178 -187000 516.385 0 -187100 272.474 3.21626e-199 -187200 75.1953 1.66498e-55 -187300 221.006 1.00085e-161 -187400 759.523 0 -187500 37.854 2.65462e-28 -187600 10.3545 2.8635e-08 -187700 177.371 6.13437e-130 -187800 58.746 1.60129e-43 -187900 42.4529 1.18505e-31 -188000 26.5903 4.2601e-20 -188100 48.3694 5.80367e-36 -188200 349.506 2.45881e-255 -188300 300.199 2.03956e-219 -188400 89.0776 1.28345e-65 -188500 106.321 3.52319e-78 -188600 210.508 4.45269e-154 -188700 161.845 1.25371e-118 -188800 109.27 2.50551e-80 -188900 532.572 0 -189000 116.56 1.22502e-85 -189100 85.672 3.88452e-63 -189200 72.1737 2.646e-53 -189300 236.868 2.78828e-173 -189400 641.129 0 -189500 102.485 2.19508e-75 -189600 499.138 0 -189700 122.31 7.92545e-90 -189800 67.3288 8.95412e-50 -189900 75.3831 1.2152e-55 -190000 229.632 5.20679e-168 -190100 41.7559 3.81501e-31 -190200 58.3779 2.96935e-43 -190300 48.0971 9.16353e-36 -190400 96.5375 4.72001e-71 -190500 22.5422 3.78737e-17 -190600 175.813 8.37208e-129 -190700 180.408 3.76312e-132 -190800 17.156 3.17799e-13 -190900 32.2163 3.39584e-24 -191000 11.108 8.09046e-09 -191100 123.812 6.38668e-91 -191200 170.506 6.15456e-125 -191300 77.6899 2.53603e-57 -191400 96.7223 3.46232e-71 -191500 51.3651 3.81371e-38 -191600 150.718 1.60166e-110 -191700 31.1547 2.01519e-23 -191800 51.7259 2.0821e-38 -191900 25.3575 3.36879e-19 -192000 758.785 0 -192100 21.0591 4.55796e-16 -192200 31.7559 7.35054e-24 -192300 41.8277 3.38221e-31 -192400 50.7964 9.89964e-38 -192500 14.0077 6.24581e-11 -192600 30.0836 1.21506e-22 -192700 585.671 0 -192800 167.968 4.34714e-123 -192900 125.496 3.78712e-92 -193000 41.1274 1.09481e-30 -193100 269.228 7.44068e-197 -193200 459.22 0 -193300 180.306 4.46845e-132 -193400 64.0446 2.21064e-47 -193500 464.317 0 -193600 81.9396 2.03387e-60 -193700 20.6113 9.66084e-16 -193800 19.7248 4.27368e-15 -193900 38.1449 1.62954e-28 -194000 769.742 0 -194100 45.6767 5.31195e-34 -194200 99.6238 2.66455e-73 -194300 40.8155 1.84735e-30 -194400 38.1258 1.68252e-28 -194500 116.744 8.99735e-86 -194600 107.867 2.63382e-79 -194700 272.13 5.72803e-199 -194800 52.397 6.75456e-39 -194900 804.71 0 -195000 23.716 5.28806e-18 -195100 1201.72 0 -195200 163.453 8.4576e-120 -195300 85.4678 5.47132e-63 -195400 510.28 0 -195500 51.6579 2.33357e-38 -195600 250.646 2.55917e-183 -195700 467.835 0 -195800 106.828 1.50437e-78 -195900 79.2623 1.8142e-58 -196000 193.191 1.83491e-141 -196100 149.953 5.77333e-110 -196200 117.616 2.08408e-86 -196300 177.294 6.98364e-130 -196400 283.991 1.31013e-207 -196500 86.6546 7.4732e-64 -196600 53.5047 1.05362e-39 -196700 141.359 1.05289e-103 -196800 221.519 4.2352e-162 -196900 66.2985 5.04167e-49 -197000 111.1 1.16288e-81 -197100 82.7007 5.67322e-61 -197200 84.7854 1.71858e-62 -197300 43.1432 3.72281e-32 -197400 234.735 9.98965e-172 -197500 117.759 1.63895e-86 -197600 93.3707 9.57071e-69 -197700 67.1654 1.17779e-49 -197800 400.397 2.07537e-292 -197900 423.299 4.29713e-309 -198000 86.9682 4.41649e-64 -198100 11.6517 3.25051e-09 -198200 23.4359 8.45841e-18 -198300 264.14 3.78755e-193 -198400 134.051 2.21847e-98 -198500 651.107 0 -198600 63.9182 2.73279e-47 -198700 144.24 8.37758e-106 -198800 31.3829 1.37431e-23 -198900 49.4212 9.94121e-37 -199000 62.8965 1.51678e-46 -199100 17.8552 9.8349e-14 -199200 62.381 3.60119e-46 -199300 142.358 1.96866e-104 -199400 168.202 2.93585e-123 -199500 21.2553 3.27976e-16 -199600 15.9789 2.28891e-12 -199700 108.055 1.92125e-79 -199800 31.8904 5.86572e-24 -199900 37.2066 7.86243e-28 -200000 56.4582 7.43177e-42 -200100 57.502 1.29027e-42 -200200 67.9995 2.90723e-50 -200300 27.5738 8.1833e-21 -200400 47.6149 2.05748e-35 -200500 57.6282 1.04427e-42 -200600 441.949 1.13635e-322 -200700 71.4435 9.00629e-53 -200800 66.0948 7.09548e-49 -200900 94.5533 1.31648e-69 -201000 145.82 5.91931e-107 -201100 100.526 5.868e-74 -201200 147.475 3.69106e-108 -201300 173.266 6.00681e-127 -201400 320.686 2.42773e-234 -201500 43.4553 2.20555e-32 -201600 25.5707 2.35574e-19 -201700 60.883 4.44307e-45 -201800 39.6449 1.31613e-29 -201900 109.801 1.02781e-80 -202000 69.5553 2.1384e-51 -202100 106.596 2.22017e-78 -202200 190.378 2.05539e-139 -202300 100.137 1.12677e-73 -202400 147.821 2.06493e-108 -202500 70.7948 2.67395e-52 -202600 282.408 1.86371e-206 -202700 123.997 4.68093e-91 -202800 403.151 2.04779e-294 -202900 117.995 1.10257e-86 -203000 383.96 1.95501e-280 -203100 15.1767 8.79057e-12 -203200 71.5912 7.02955e-53 -203300 81.8961 2.18793e-60 -203400 30.4744 6.30763e-23 -203500 125.539 3.52512e-92 -203600 39.3228 2.25937e-29 -203700 43.8522 1.1334e-32 -203800 110.421 3.6329e-81 -203900 241.497 1.183e-176 -204000 51.2722 4.45661e-38 -204100 58.3108 3.32316e-43 -204200 247.43 5.64232e-181 -204300 203.59 4.87792e-149 -204400 51.9668 1.39008e-38 -204500 60.3783 1.03602e-44 -204600 189.975 4.03634e-139 -204700 295.473 5.65455e-216 -204800 254.362 5.03066e-186 -204900 275.063 4.17625e-201 -205000 204.383 1.28985e-149 -205100 103.963 1.838e-76 -205200 74.1132 1.02271e-54 -205300 93.5718 6.83046e-69 -205400 46.9798 5.96945e-35 -205500 22.6972 2.92038e-17 -205600 102.555 1.95096e-75 -205700 276.803 2.25532e-202 -205800 34.1459 1.33432e-25 -205900 558.301 0 -206000 218.544 6.22996e-160 -206100 202.716 2.1115e-148 -206200 266.87 3.88438e-195 -206300 60.8146 4.98357e-45 -206400 144.251 8.22663e-106 -206500 21.627 1.75812e-16 -206600 212.112 3.01999e-155 -206700 248.748 6.1857e-182 -206800 36.8396 1.45524e-27 -206900 32.3405 2.75726e-24 -207000 59.2239 7.18337e-44 -207100 911.068 0 -207200 35.7139 9.61654e-27 -207300 1278.98 0 -207400 70.7231 3.01569e-52 -207500 192.601 4.93096e-141 -207600 65.9583 8.92096e-49 -207700 59.063 9.40982e-44 -207800 29.2599 4.83744e-22 -207900 624.366 0 -208000 145.921 5.00138e-107 -208100 354.727 3.86305e-259 -208200 167.624 7.74169e-123 -208300 132.715 2.08437e-97 -208400 97.4296 1.05708e-71 -208500 107.446 5.33334e-79 -208600 153.99 6.61932e-113 -208700 58.7248 1.65941e-43 -208800 27.7606 5.98227e-21 -208900 285.381 1.2716e-208 -209000 178.08 1.86739e-130 -209100 44.0327 8.37235e-33 -209200 194.178 3.50529e-142 -209300 22.5115 3.98795e-17 -209400 198.796 1.51561e-145 -209500 116.186 2.29395e-85 -209600 70.1339 8.10117e-52 -209700 41.6228 4.76935e-31 -209800 54.0704 4.07931e-40 -209900 100.655 4.72808e-74 -210000 226.767 6.36561e-166 -210100 117.121 4.7764e-86 -210200 436.869 5.60004e-319 -210300 544.378 0 -210400 121.609 2.56886e-89 -210500 62.2809 4.25958e-46 -210600 119.09 1.75832e-87 -210700 259.307 1.25648e-189 -210800 224.828 1.64657e-164 -210900 74.0663 1.10641e-54 -211000 252.234 1.78381e-184 -211100 409.302 6.7665e-299 -211200 192.504 5.80711e-141 -211300 428.867 3.77703e-313 -211400 250.608 2.7278e-183 -211500 539.894 0 -211600 437.011 4.41057e-319 -211700 669.151 0 -211800 115.7 5.1829e-85 -211900 1420.52 0 -212000 44.6534 2.95601e-33 -212100 224.689 2.07911e-164 -212200 67.8904 3.49059e-50 -212300 539.27 0 -212400 257.087 5.20073e-188 -212500 33.8997 2.01651e-25 -212600 74.7181 3.70705e-55 -212700 51.2415 4.69255e-38 -212800 29.8603 1.76704e-22 -212900 21.9679 9.92561e-17 -213000 1272.18 0 -213100 92.5219 3.97418e-68 -213200 209.206 3.95126e-153 -213300 67.1361 1.23725e-49 -213400 23.7393 5.08494e-18 -213500 41.5882 5.05455e-31 -213600 109.45 1.84962e-80 -213700 88.2757 4.92647e-65 -213800 75.8762 5.31363e-56 -213900 292.181 1.41566e-213 -214000 470.929 0 -214100 29.7829 2.01204e-22 -214200 1353.81 0 -214300 85.8499 2.88211e-63 -214400 568.621 0 -214500 179.628 1.39336e-131 -214600 153.921 7.43587e-113 -214700 35.8958 7.0875e-27 -214800 421.578 7.70816e-308 -214900 383.68 3.12537e-280 -215000 633.629 0 -215100 72.0541 3.23377e-53 -215200 68.3689 1.56443e-50 -215300 21.775 1.37162e-16 -215400 22.7275 2.7757e-17 -215500 70.4017 5.17039e-52 -215600 204.346 1.37197e-149 -215700 77.47 3.66728e-57 -215800 17.4477 1.9483e-13 -215900 78.817 3.82868e-58 -216000 144.827 3.13087e-106 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1085.34 0 -325400 125.892 1.94744e-92 -325500 72.2948 2.15984e-53 -325600 236.62 4.22805e-173 -325700 244.381 9.39087e-179 -325800 131.961 7.39214e-97 -325900 14.4731 2.86129e-11 -326000 121.745 2.04663e-89 -326100 115.085 1.45264e-84 -326200 326.988 6.22826e-239 -326300 146.308 2.61108e-107 -326400 143.41 3.37241e-105 -326500 88.2194 5.41478e-65 -326600 14.1902 4.59929e-11 -326700 61.8909 8.19344e-46 -326800 153.045 3.22944e-112 -326900 169.787 2.05627e-124 -327000 440.923 6.22523e-322 -327100 81.734 2.87124e-60 -327200 33.0142 8.90594e-25 -327300 19.666 4.71669e-15 -327400 182.367 1.40782e-133 -327500 50.7579 1.0561e-37 -327600 45.9535 3.33909e-34 -327700 132.679 2.2152e-97 -327800 148.869 3.55684e-109 -327900 142.498 1.55858e-104 -328000 356.022 4.40039e-260 -328100 27.2372 1.43914e-20 -328200 609.532 0 -328300 324.297 5.68668e-237 -328400 20.8574 6.39359e-16 -328500 33.2487 6.00959e-25 -328600 123.015 2.43004e-90 -328700 363.099 3.07689e-265 -328800 279.298 3.43454e-204 -328900 195.846 2.13545e-143 -329000 7.82372 1.99778e-06 -329100 23.5024 7.56592e-18 -329200 243.191 6.91198e-178 -329300 36.0353 5.60884e-27 -329400 47.0026 5.74599e-35 -329500 260.209 2.76749e-190 -329600 171.664 8.81887e-126 -329700 124.607 1.6805e-91 -329800 57.1601 2.28955e-42 -329900 266.593 6.1808e-195 -330000 187.361 3.23772e-137 -330100 31.6789 8.36484e-24 -330200 185.863 3.9971e-136 -330300 234.127 2.76957e-171 -330400 279.387 2.95839e-204 -330500 292.673 6.19652e-214 -330600 145.316 1.38032e-106 -330700 170.287 8.88717e-125 -330800 172.764 1.39452e-126 -330900 426.963 9.20912e-312 -331000 590.442 0 -331100 102.769 1.3635e-75 -331200 21.8832 1.14401e-16 -331300 40.9692 1.42759e-30 -331400 88.7167 2.35147e-65 -331500 248.062 1.95411e-181 -331600 259.341 1.18652e-189 -331700 226.351 1.27847e-165 -331800 810.199 0 -331900 192.902 2.9762e-141 -332000 371.927 1.1397e-271 -332100 150.879 1.2217e-110 -332200 35.4887 1.40292e-26 -332300 62.376 3.63172e-46 -332400 24.6709 1.0658e-18 -332500 182.597 9.57526e-134 -332600 54.1042 3.85408e-40 -332700 76.0353 4.06932e-56 -332800 55.1899 6.23748e-41 -332900 208.27 1.8986e-152 -333000 31.4355 1.25814e-23 -333100 13.1045 2.84174e-10 -333200 142.774 9.8121e-105 -333300 49.3768 1.07104e-36 -333400 77.8651 1.89016e-57 -333500 216.958 8.90409e-159 -333600 35.3296 1.83205e-26 -333700 101.242 1.76555e-74 -333800 553.884 0 -333900 477.817 0 -334000 91.3995 2.61192e-67 -334100 273.084 1.15597e-199 -334200 183.394 2.5153e-134 -334300 228.014 7.86412e-167 -334400 53.5014 1.05952e-39 -334500 153.211 2.44541e-112 -334600 80.6689 1.71385e-59 -334700 151.866 2.3342e-111 -334800 173.633 3.24298e-127 -334900 341.526 1.59948e-249 -335000 21.5803 1.90135e-16 -335100 29.3324 4.28361e-22 -335200 267.374 1.66817e-195 -335300 37.5371 4.51695e-28 -335400 13.215 2.36101e-10 -335500 149.255 1.863e-109 -335600 61.073 3.23074e-45 -335700 62.7848 1.82937e-46 -335800 341.945 7.91251e-250 -335900 217.853 1.98402e-159 -336000 119.378 1.08475e-87 -336100 249.775 1.10333e-182 -336200 72.2454 2.34641e-53 -336300 156.374 1.21347e-114 -336400 59.9819 2.01432e-44 -336500 47.8816 1.31527e-35 -336600 132.537 2.81166e-97 -336700 430.619 2.00071e-314 -336800 472.443 0 -336900 144.999 2.3488e-106 -337000 100.972 2.77671e-74 -337100 21.2947 3.06992e-16 -337200 216.95 9.02807e-159 -337300 352.163 2.84968e-257 -337400 20.999 5.04126e-16 -337500 159.214 1.03526e-116 -337600 332.221 9.60765e-243 -337700 119.668 6.66745e-88 -337800 370.217 2.00875e-270 -337900 34.4761 7.66876e-26 -338000 112.173 1.9223e-82 -338100 442.887 2.47033e-323 -338200 91.4187 2.52875e-67 -338300 166.683 3.75271e-122 -338400 970.468 0 -338500 112.516 1.08041e-82 -338600 18.5005 3.33196e-14 -338700 41.5716 5.19714e-31 -338800 94.6765 1.07069e-69 -338900 64.6059 8.62302e-48 -339000 49.7247 5.9748e-37 -339100 125.542 3.50581e-92 -339200 121.303 4.29285e-89 -339300 18.6138 2.75492e-14 -339400 167.197 1.58382e-122 -339500 43.0555 4.31287e-32 -339600 44.233 5.98398e-33 -339700 53.869 5.71878e-40 -339800 80.3745 2.80857e-59 -339900 94.4376 1.59851e-69 -340000 128.572 2.17429e-94 -340100 52.3782 6.97163e-39 -340200 295.937 2.59829e-216 -340300 39.9739 7.57916e-30 -340400 228.166 6.09158e-167 -340500 33.9396 1.88608e-25 -340600 118.537 4.44165e-87 -340700 387.916 2.56856e-283 -340800 423.392 3.67888e-309 -340900 112.892 5.75543e-83 -341000 21.2162 3.50212e-16 -341100 40.757 2.03795e-30 -341200 264.774 1.30748e-193 -341300 47.8708 1.33938e-35 -341400 64.6972 7.39848e-48 -341500 177.482 5.09938e-130 -341600 107.675 3.63445e-79 -341700 88.7168 2.35102e-65 -341800 215.859 5.62293e-158 -341900 146.768 1.20729e-107 -342000 125.94 1.79833e-92 -342100 46.9621 6.14952e-35 -342200 416.368 4.81325e-304 -342300 162.085 8.39139e-119 -342400 88.3071 4.67429e-65 -342500 237.748 6.37124e-174 -342600 150.053 4.88224e-110 -342700 389.379 2.2052e-284 -342800 110.35 4.091e-81 -342900 215.754 6.70936e-158 -343000 361.066 9.32247e-264 -343100 51.4237 3.45672e-38 -343200 25.3801 3.24336e-19 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2.52118e-124 -347000 53.0211 2.37125e-39 -347100 123.901 5.4994e-91 -347200 64.2494 1.56805e-47 -347300 37.2373 7.46814e-28 -347400 33.0122 8.93626e-25 -347500 26.1865 8.38657e-20 -347600 102.919 1.05949e-75 -347700 206.304 5.14151e-151 -347800 50.9932 7.11602e-38 -347900 239.829 1.94143e-175 -348000 46.5515 1.22458e-34 -348100 102.431 2.40211e-75 -348200 16.2641 1.41858e-12 -348300 58.6858 1.77147e-43 -348400 215.426 1.16384e-157 -348500 64.4526 1.11519e-47 -348600 60.102 1.64689e-44 -348700 2004.07 0 -348800 625.371 0 -348900 255.48 7.70148e-187 -349000 172.932 1.05172e-126 -349100 80.9254 1.1146e-59 -349200 352.076 3.2985e-257 -349300 320.483 3.41523e-234 -349400 306.65 4.07851e-224 -349500 554.526 0 -349600 45.3218 9.63322e-34 -349700 114.094 7.65714e-84 -349800 272.341 4.01814e-199 -349900 72.2005 2.52976e-53 -350000 230.321 1.63991e-168 -350100 71.2376 1.27216e-52 -350200 573.838 0 -350300 140.648 3.46692e-103 -350400 952.922 0 -350500 280.473 4.78368e-205 -350600 35.3334 1.82041e-26 -350700 21.375 2.68319e-16 -350800 606.802 0 -350900 50.8565 8.95056e-38 -351000 163.029 1.72206e-119 -351100 37.5771 4.22364e-28 -351200 452.182 0 -351300 152.938 3.8631e-112 -351400 225.525 5.1129e-165 -351500 228.259 5.2122e-167 -351600 46.1245 2.50628e-34 -351700 442.68 3.45846e-323 -351800 70.5396 4.10236e-52 -351900 90.5167 1.14816e-66 -352000 283.718 2.06929e-207 -352100 240.037 1.37065e-175 -352200 348.56 1.20197e-254 -352300 63.3161 7.50242e-47 -352400 172.978 9.73278e-127 -352500 54.7258 1.35871e-40 -352600 44.851 2.12221e-33 -352700 89.9119 3.16657e-66 -352800 91.3239 2.96473e-67 -352900 61.3777 1.93792e-45 -353000 34.4471 8.051e-26 -353100 48.8535 2.57632e-36 -353200 94.0294 3.1703e-69 -353300 34.527 7.04107e-26 -353400 182.516 1.09665e-133 -353500 297.159 3.3475e-217 -353600 40.8608 1.71227e-30 -353700 33.9318 1.91079e-25 -353800 18.7496 2.19399e-14 -353900 78.9084 3.28456e-58 -354000 25.5175 2.57571e-19 -354100 53.9892 4.67409e-40 -354200 138.631 1.02181e-101 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63.7027 3.92318e-47 -358100 166.063 1.0603e-121 -358200 46.495 1.34633e-34 -358300 85.8369 2.9459e-63 -358400 393.093 4.34634e-287 -358500 20.7349 7.85102e-16 -358600 46.1313 2.47811e-34 -358700 45.1556 1.27316e-33 -358800 550.818 0 -358900 28.4361 1.92643e-21 -359000 743.775 0 -359100 59.8025 2.72152e-44 -359200 245.534 1.35559e-179 -359300 17.4707 1.87456e-13 -359400 14.5865 2.36566e-11 -359500 269.734 3.18252e-197 -359600 156.31 1.35035e-114 -359700 78.0697 1.3412e-57 -359800 266.244 1.11028e-194 -359900 85.1586 9.19023e-63 -360000 83.2004 2.45367e-61 -360100 18.9464 1.57704e-14 -360200 36.3425 3.3501e-27 -360300 290.675 1.76937e-212 -360400 211.145 1.5274e-154 -360500 196.843 4.00759e-144 -360600 491.055 0 -360700 251.934 2.9508e-184 -360800 21.339 2.85041e-16 -360900 43.7943 1.24898e-32 -361000 485.513 0 -361100 125.36 4.75371e-92 -361200 686.525 0 -361300 430.408 2.84724e-314 -361400 138.38 1.55666e-101 -361500 21.8805 1.14921e-16 -361600 58.8813 1.27616e-43 -361700 547.352 0 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7.59308e-72 -431400 99.6217 2.67418e-73 -431500 142.535 1.464e-104 -431600 373.398 9.67704e-273 -431700 144.605 4.54399e-106 -431800 183.574 1.85909e-134 -431900 31.7596 7.30488e-24 -432000 156.377 1.20827e-114 -432100 133.232 8.76478e-98 -432200 92.7014 2.94095e-68 -432300 44.0486 8.15273e-33 -432400 117.815 1.49124e-86 -432500 113.069 4.27481e-83 -432600 79.8935 6.2928e-59 -432700 100.032 1.34432e-73 -432800 47.1778 4.28265e-35 -432900 179.411 2.00325e-131 -433000 23.5372 7.13756e-18 -433100 772.213 0 -433200 83.3448 1.92603e-61 -433300 78.9339 3.14703e-58 -433400 93.3609 9.72994e-69 -433500 30.9387 2.8952e-23 -433600 255.881 3.93337e-187 -433700 30.4928 6.11606e-23 -433800 34.5192 7.13424e-26 -433900 51.498 3.05142e-38 -434000 47.4263 2.82311e-35 -434100 212.719 1.09081e-155 -434200 49.5794 7.62397e-37 -434300 60.7111 5.92849e-45 -434400 13.9738 6.61153e-11 -434500 62.8352 1.68099e-46 -434600 27.878 4.91274e-21 -434700 163.538 7.33616e-120 -434800 169.145 6.03188e-124 -434900 36.0951 5.07338e-27 -435000 76.7081 1.31639e-56 -435100 305.964 1.28881e-223 -435200 218.193 1.12222e-159 -435300 60.2845 1.21258e-44 -435400 63.4595 5.89881e-47 -435500 130.444 9.4125e-96 -435600 268.99 1.10965e-196 -435700 74.7781 3.3526e-55 -435800 49.0423 1.8771e-36 -435900 119.331 1.17269e-87 -436000 54.7967 1.20646e-40 -436100 164.445 1.60051e-120 -436200 100.078 1.24312e-73 -436300 139.897 1.22208e-102 -436400 53.4531 1.14897e-39 -436500 92.9808 1.84068e-68 -436600 2917.07 0 -436700 1325.32 0 -436800 44.9119 1.91607e-33 -436900 74.7235 3.67368e-55 -437000 51.8659 1.64634e-38 -437100 141.245 1.27357e-103 -437200 153.257 2.26294e-112 -437300 143.758 1.88091e-105 -437400 361.091 8.93608e-264 -437500 196.155 1.27116e-143 -437600 92.3477 5.32311e-68 -437700 68.3724 1.55524e-50 -437800 55.8707 1.99095e-41 -437900 198.225 3.94967e-145 -438000 50.3495 2.09508e-37 -438100 116.74 9.05157e-86 -438200 518.075 0 -438300 264.336 2.72333e-193 -438400 178.406 1.08233e-130 -438500 294.647 2.2624e-215 -438600 90.9964 5.13543e-67 -438700 83.0863 2.97124e-61 -438800 641.442 0 -438900 89.4506 6.86546e-66 -439000 33.8096 2.34572e-25 -439100 22.8883 2.11941e-17 -439200 20.3474 1.50402e-15 -439300 25.2263 4.19809e-19 -439400 231.533 2.146e-169 -439500 156.404 1.1542e-114 -439600 55.103 7.21705e-41 -439700 44.6054 3.20382e-33 -439800 124.941 9.60427e-92 -439900 263.584 9.6158e-193 -440000 259.126 1.70123e-189 -440100 62.1623 5.19711e-46 -440200 671.299 0 -440300 205.772 1.25491e-150 -440400 205.519 1.91669e-150 -440500 141.382 1.01251e-103 -440600 36.784 1.59753e-27 -440700 54.7485 1.30804e-40 -440800 48.8755 2.48305e-36 -440900 53.9617 4.89497e-40 -441000 52.2484 8.66694e-39 -441100 130.016 1.93043e-95 -441200 1974.67 0 -441300 58.6001 2.04537e-43 -441400 33.5607 3.561e-25 -441500 19.4831 6.41068e-15 -441600 88.8228 1.96794e-65 -441700 28.7995 1.04714e-21 -441800 184.365 4.9294e-135 -441900 15.2878 7.2959e-12 -442000 61.357 2.00619e-45 -442100 177.079 1.00223e-129 -442200 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481.767 0 -446000 106.398 3.09358e-78 -446100 57.4797 1.33957e-42 -446200 168.583 1.54788e-123 -446300 100.149 1.10435e-73 -446400 60.4473 9.22847e-45 -446500 29.5949 2.75791e-22 -446600 223.668 1.1522e-163 -446700 1477.19 0 -446800 579.083 0 -446900 101.559 1.03743e-74 -447000 64.2822 1.48396e-47 -447100 274.041 2.31871e-200 -447200 54.815 1.16987e-40 -447300 139.12 4.49785e-102 -447400 102.717 1.48807e-75 -447500 156.451 1.06617e-114 -447600 149.987 5.4522e-110 -447700 38.9212 4.43092e-29 -447800 110.179 5.45139e-81 -447900 116.922 6.67186e-86 -448000 312.032 4.89767e-228 -448100 322.194 1.93688e-235 -448200 33.0669 8.15235e-25 -448300 69.6303 1.88571e-51 -448400 448.651 0 -448500 243.456 4.42973e-178 -448600 191.297 4.39828e-140 -448700 48.4753 4.85845e-36 -448800 329.5 9.21686e-241 -448900 141.995 3.61966e-104 -449000 103.784 2.4825e-76 -449100 27.9231 4.55486e-21 -449200 278.528 1.24995e-203 -449300 183.461 2.24718e-134 -449400 94.3343 1.90089e-69 -449500 45.2125 1.15719e-33 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56.0977 1.3605e-41 -453300 113.987 9.17248e-84 -453400 41.6757 4.36447e-31 -453500 13.6888 1.06635e-10 -453600 52.2136 9.18864e-39 -453700 383.995 1.84489e-280 -453800 29.9261 1.58246e-22 -453900 299.567 5.89134e-219 -454000 159.392 7.67682e-117 -454100 39.8011 1.0128e-29 -454200 152.034 1.75981e-111 -454300 332.618 4.92971e-243 -454400 122.032 1.2632e-89 -454500 47.6329 1.99609e-35 -454600 49.3807 1.06404e-36 -454700 134.624 8.48881e-99 -454800 148.883 3.47441e-109 -454900 466.912 0 -455000 669.561 0 -455100 142.445 1.70309e-104 -455200 76.7434 1.24077e-56 -455300 120.188 2.78747e-88 -455400 84.5756 2.4435e-62 -455500 89.8655 3.42291e-66 -455600 82.1441 1.44315e-60 -455700 106.643 2.05248e-78 -455800 500.066 0 -455900 107.782 3.03739e-79 -456000 53.8168 6.24223e-40 -456100 276.303 5.22262e-202 -456200 79.2895 1.73318e-58 -456300 206.704 2.62606e-151 -456400 151.136 7.9382e-111 -456500 24.0233 3.15802e-18 -456600 86.0683 1.99821e-63 -456700 30.8964 3.108e-23 -456800 165.676 2.03038e-121 -456900 33.1898 6.63415e-25 -457000 300.464 1.30842e-219 -457100 81.4971 4.27248e-60 -457200 55.8613 2.02277e-41 -457300 39.9983 7.27557e-30 -457400 58.6189 1.98172e-43 -457500 339.418 5.49163e-248 -457600 33.1433 7.17159e-25 -457700 123.118 2.04265e-90 -457800 24.191 2.38376e-18 -457900 77.0549 7.35822e-57 -458000 159.165 1.12376e-116 -458100 27.0788 1.87716e-20 -458200 34.9777 3.30617e-26 -458300 489.06 0 -458400 131.301 2.23571e-96 -458500 89.2608 9.43891e-66 -458600 35.0609 2.87517e-26 -458700 112.309 1.52966e-82 -458800 26.1408 9.05351e-20 -458900 220.603 1.96795e-161 -459000 38.7302 6.10434e-29 -459100 180.205 5.29011e-132 -459200 38.8124 5.31883e-29 -459300 188.094 9.48107e-138 -459400 166.756 3.31566e-122 -459500 50.2734 2.38024e-37 -459600 57.9581 6.00448e-43 -459700 24.3257 1.9017e-18 -459800 257.235 4.05694e-188 -459900 58.4531 2.61729e-43 -460000 53.2664 1.57151e-39 -460100 59.2497 6.87908e-44 -460200 131.24 2.47812e-96 -460300 152.321 1.08869e-111 -460400 266.422 8.23358e-195 -460500 21.5129 2.12917e-16 -460600 56.591 5.94763e-42 -460700 724.211 0 -460800 60.0023 1.94669e-44 -460900 177.616 4.07087e-130 -461000 279.803 1.47268e-204 -461100 402.599 5.1678e-294 -461200 169.968 1.51772e-124 -461300 296.598 8.57853e-217 -461400 26.8508 2.75176e-20 -461500 52.9688 2.5887e-39 -461600 58.452 2.62225e-43 -461700 220.511 2.2994e-161 -461800 137.989 2.99859e-101 -461900 23.4434 8.35277e-18 -462000 19.8487 3.47181e-15 -462100 37.2694 7.07636e-28 -462200 14.4914 2.77496e-11 -462300 57.2348 2.02021e-42 -462400 31.4276 1.27496e-23 -462500 402.885 3.19935e-294 -462600 104.657 5.73788e-77 -462700 20.0068 2.66282e-15 -462800 34.2796 1.0662e-25 -462900 228.761 2.24585e-167 -463000 104.541 6.97788e-77 -463100 200.353 1.11164e-146 -463200 556.724 0 -463300 71.0708 1.6828e-52 -463400 72.1377 2.81092e-53 -463500 63.8535 3.0459e-47 -463600 89.823 3.67587e-66 -463700 67.1043 1.30499e-49 -463800 113.173 3.59231e-83 -463900 75.5269 9.5475e-56 -464000 132.526 2.8651e-97 -464100 92.5075 4.07178e-68 -464200 138.407 1.48942e-101 -464300 88.5681 3.0167e-65 -464400 119.785 5.47441e-88 -464500 139.122 4.48351e-102 -464600 23.9109 3.81339e-18 -464700 15.5147 4.98671e-12 -464800 267.968 6.16194e-196 -464900 98.7045 1.24558e-72 -465000 315.589 1.25493e-230 -465100 149.373 1.52732e-109 -465200 89.4007 7.46466e-66 -465300 25.8627 1.44353e-19 -465400 1152.3 0 -465500 195.506 3.77887e-143 -465600 96.0279 1.10972e-70 -465700 164.722 1.00627e-120 -465800 212.133 2.91548e-155 -465900 206.314 5.05286e-151 -466000 269.216 7.59197e-197 -466100 79.7609 7.86026e-59 -466200 67.2219 1.07135e-49 -466300 42.2308 1.72009e-31 -466400 33.9449 1.86932e-25 -466500 12.4931 7.92407e-10 -466600 28.574 1.52868e-21 -466700 203.492 5.74238e-149 -466800 73.8342 1.63279e-54 -466900 129.443 5.04902e-95 -467000 97.1575 1.66856e-71 -467100 113.002 4.78365e-83 -467200 186.958 6.36529e-137 -467300 63.0932 1.09056e-46 -467400 136.273 5.33275e-100 -467500 301.932 1.11481e-220 -467600 197.566 1.19236e-144 -467700 68.5769 1.10355e-50 -467800 538.502 0 -467900 232.824 2.46129e-170 -468000 658.466 0 -468100 231.897 1.16592e-169 -468200 29.8188 1.89443e-22 -468300 157.046 3.92883e-115 -468400 83.698 1.06492e-61 -468500 192.826 3.38426e-141 -468600 197.255 2.00848e-144 -468700 66.7498 2.36514e-49 -468800 104.139 1.36839e-76 -468900 76.1273 3.48698e-56 -469000 47.2756 3.63493e-35 -469100 92.2857 5.90648e-68 -469200 239.309 4.64696e-175 -469300 48.0387 1.01054e-35 -469400 21.8508 1.20794e-16 -469500 68.5805 1.09694e-50 -469600 70.2535 6.62854e-52 -469700 91.9154 1.09931e-67 -469800 39.0782 3.40555e-29 -469900 104.676 5.56427e-77 -470000 126.191 1.1796e-92 -470100 167.08 1.9283e-122 -470200 1190.93 0 -470300 274.159 1.90248e-200 -470400 158.88 1.81199e-116 -470500 60.7873 5.21701e-45 -470600 113.071 4.26004e-83 -470700 127.483 1.35101e-93 -470800 149.18 2.11119e-109 -470900 500.13 0 -471000 79.1353 2.2451e-58 -471100 45.1501 1.28485e-33 -471200 599.807 0 -471300 75.9563 4.6459e-56 -471400 150.262 3.4416e-110 -471500 338.695 1.84561e-247 -471600 445.331 0 -471700 310.14 1.16945e-226 -471800 237.694 6.97272e-174 -471900 34.5248 7.06663e-26 -472000 216.624 1.55976e-158 -472100 204.259 1.58682e-149 -472200 19.4832 6.40866e-15 -472300 19.5398 5.82845e-15 -472400 1392.95 0 -472500 502.333 0 -472600 16.2284 1.50625e-12 -472700 121.025 6.84566e-89 -472800 144.677 4.02534e-106 -472900 322.293 1.63898e-235 -473000 90.4847 1.21164e-66 -473100 227.129 3.46899e-166 -473200 23.7659 4.86355e-18 -473300 50.5389 1.52471e-37 -473400 513.61 0 -473500 28.0137 3.91263e-21 -473600 36.0756 5.24195e-27 -473700 64.0516 2.18476e-47 -473800 301.959 1.06551e-220 -473900 338.827 1.47838e-247 -474000 93.7902 4.73486e-69 -474100 383.059 8.86636e-280 -474200 102.328 2.85386e-75 -474300 35.1071 2.66102e-26 -474400 275.028 4.43181e-201 -474500 11.9331 2.02737e-09 -474600 42.3179 1.4862e-31 -474700 325.466 8.0013e-238 -474800 403.863 6.19961e-295 -474900 204.803 6.36854e-150 -475000 99.4239 3.72634e-73 -475100 303.089 1.60214e-221 -475200 161.999 9.68728e-119 -475300 339.215 7.72028e-248 -475400 28.7716 1.09734e-21 -475500 7.53371 3.24949e-06 -475600 221.618 3.59061e-162 -475700 62.7394 1.97394e-46 -475800 11.8068 2.50575e-09 -475900 101.473 1.19836e-74 -476000 394.353 5.24593e-288 -476100 33.764 2.53195e-25 -476200 297.778 1.18352e-217 -476300 277.228 1.10685e-202 -476400 106.875 1.39114e-78 -476500 49.6719 6.52825e-37 -476600 38.1036 1.74643e-28 -476700 34.937 3.53986e-26 -476800 19.9963 2.71038e-15 -476900 315.425 1.65063e-230 -477000 155.7 3.7563e-114 -477100 227.737 1.25152e-166 -477200 31.5625 1.01674e-23 -477300 30.7859 3.74058e-23 -477400 24.5697 1.26296e-18 -477500 58.7358 1.62884e-43 -477600 224.976 1.28416e-164 -477700 454.764 0 -477800 240.959 2.92131e-176 -477900 57.1122 2.48136e-42 -478000 870.692 0 -478100 150.454 2.49369e-110 -478200 263.845 6.21201e-193 -478300 82.3949 9.47677e-61 -478400 138.55 1.17048e-101 -478500 92.4233 4.68949e-68 -478600 162.497 4.20552e-119 -478700 227.877 9.8926e-167 -478800 57.9887 5.70397e-43 -478900 56.7292 4.7175e-42 -479000 110.581 2.77746e-81 -479100 40.4114 3.63867e-30 -479200 101.765 7.34832e-75 -479300 162.063 8.70179e-119 -479400 33.6675 2.97714e-25 -479500 640.182 0 -479600 61.3941 1.88533e-45 -479700 204.664 8.04862e-150 -479800 9.34968 1.54493e-07 -479900 65.1876 3.24994e-48 -480000 120.165 2.89429e-88 -480100 1059.75 0 -480200 121.348 3.97799e-89 -480300 130.002 1.9753e-95 -480400 369.913 3.34517e-270 -480500 140.641 3.50718e-103 -480600 103.223 6.36112e-76 -480700 58.6843 1.77581e-43 -480800 241.657 9.04861e-177 -480900 40.7079 2.21291e-30 -481000 28.6605 1.32206e-21 -481100 139.557 2.16379e-102 -481200 71.7002 5.85577e-53 -481300 53.5141 1.03719e-39 -481400 51.9204 1.50261e-38 -481500 224.321 3.85469e-164 -481600 64.5309 9.77926e-48 -481700 51.3381 3.99062e-38 -481800 154.508 2.77435e-113 -481900 395.49 7.80058e-289 -482000 52.5196 5.49976e-39 -482100 113.804 1.2471e-83 -482200 161.344 2.90668e-118 -482300 47.076 5.08026e-35 -482400 16.2598 1.4288e-12 -482500 36.2089 4.19166e-27 -482600 41.5014 5.84682e-31 -482700 5.82409 5.71803e-05 -482800 40.5857 2.71636e-30 -482900 44.274 5.58607e-33 -483000 16.4411 1.05413e-12 -483100 273.809 3.42276e-200 -483200 58.2197 3.87144e-43 -483300 40.9723 1.42009e-30 -483400 50.4025 1.91683e-37 -483500 49.8435 4.89585e-37 -483600 58.3909 2.90521e-43 -483700 79.731 8.26546e-59 -483800 130.677 6.37133e-96 -483900 130.944 4.06822e-96 -484000 106.683 1.91802e-78 -484100 64.5153 1.0037e-47 -484200 182.287 1.60982e-133 -484300 71.9476 3.86656e-53 -484400 62.0318 6.46832e-46 -484500 56.8246 4.01949e-42 -484600 61.0703 3.24524e-45 -484700 86.8496 5.38827e-64 -484800 299.146 1.19459e-218 -484900 106.773 1.65083e-78 -485000 30.4878 6.16761e-23 -485100 19.2484 9.50336e-15 -485200 957.916 0 -485300 102.621 1.74629e-75 -485400 59.1588 8.01263e-44 -485500 139.408 2.77464e-102 -485600 182.609 9.38728e-134 -485700 59.5699 4.02054e-44 -485800 135.067 4.03217e-99 -485900 421.464 9.32987e-308 -486000 57.2831 1.86288e-42 -486100 72.0726 3.135e-53 -486200 185.56 6.6439e-136 -486300 11.8614 2.28657e-09 -486400 29.8884 1.68571e-22 -486500 13.2637 2.17581e-10 -486600 48.3328 6.17092e-36 -486700 67.3623 8.46473e-50 -486800 35.5078 1.35867e-26 -486900 175.669 1.06598e-128 -487000 12.2551 1.18121e-09 -487100 28.981 7.72369e-22 -487200 298.633 2.82125e-218 -487300 35.42 1.57423e-26 -487400 48.5304 4.43012e-36 -487500 268.482 2.60259e-196 -487600 37.3381 6.30629e-28 -487700 687.188 0 -487800 87.0709 3.71716e-64 -487900 359.901 6.57218e-263 -488000 474.388 0 -488100 277.777 4.40643e-203 -488200 18.1724 5.77685e-14 -488300 170.146 1.12481e-124 -488400 37.5258 4.60328e-28 -488500 61.7235 1.08497e-45 -488600 90.4372 1.31206e-66 -488700 78.0797 1.31884e-57 -488800 130.953 4.00728e-96 -488900 36.3852 3.11841e-27 -489000 268.977 1.13424e-196 -489100 339.189 8.0529e-248 -489200 18.5514 3.05916e-14 -489300 20.6177 9.55682e-16 -489400 86.485 9.93317e-64 -489500 120.562 1.48856e-88 -489600 75.1582 1.77205e-55 -489700 63.9736 2.49046e-47 -489800 660.522 0 -489900 137.884 3.58077e-101 -490000 59.3451 5.86224e-44 -490100 182.414 1.30204e-133 -490200 19.5526 5.70529e-15 -490300 175.722 9.75733e-129 -490400 292.027 1.83259e-213 -490500 171.036 2.53126e-125 -490600 49.9442 4.13488e-37 -490700 415.427 2.33403e-303 -490800 194.143 3.71692e-142 -490900 32.6746 1.57429e-24 -491000 33.2597 5.90012e-25 -491100 14.6498 2.12727e-11 -491200 34.9241 3.61716e-26 -491300 29.5358 3.04524e-22 -491400 133.183 9.5083e-98 -491500 88.8618 1.84334e-65 -491600 63.9983 2.38908e-47 -491700 57.5715 1.14831e-42 -491800 108.051 1.93406e-79 -491900 215.331 1.36494e-157 -492000 577.774 0 -492100 97.4046 1.10229e-71 -492200 55.4824 3.81878e-41 -492300 310.515 6.23045e-227 -492400 79.7747 7.68095e-59 -492500 48.8428 2.62292e-36 -492600 259.236 1.41503e-189 -492700 777.129 0 -492800 149.534 1.16645e-109 -492900 217.686 2.62517e-159 -493000 125.229 5.92329e-92 -493100 193.266 1.61718e-141 -493200 28.4833 1.77979e-21 -493300 96.9233 2.4713e-71 -493400 97.6 7.94243e-72 -493500 80.2862 3.25661e-59 -493600 47.4316 2.79806e-35 -493700 150.537 2.17047e-110 -493800 21.6185 1.78344e-16 -493900 145.889 5.27698e-107 -494000 42.1779 1.87954e-31 -494100 133.174 9.65415e-98 -494200 266.469 7.61166e-195 -494300 1666.06 0 -494400 96.7762 3.16303e-71 -494500 96.6238 4.0844e-71 -494600 41.096 1.15403e-30 -494700 31.1009 2.2054e-23 -494800 49.4571 9.36021e-37 -494900 542.619 0 -495000 171.01 2.64429e-125 -495100 66.8803 1.90009e-49 -495200 32.4405 2.33157e-24 -495300 150.204 3.79279e-110 -495400 39.0738 3.43046e-29 -495500 211.996 3.66918e-155 -495600 38.2183 1.44082e-28 -495700 40.9211 1.54754e-30 -495800 24.0831 2.85668e-18 -495900 76.5124 1.82782e-56 -496000 62.1258 5.52507e-46 -496100 61.2522 2.3918e-45 -496200 705.517 0 -496300 102.56 1.93662e-75 -496400 88.0211 7.55202e-65 -496500 286.352 2.49359e-209 -496600 586.384 0 -496700 87.3447 2.34847e-64 -496800 120.57 1.46861e-88 -496900 115.294 1.02386e-84 -497000 103.911 2.00791e-76 -497100 124.674 1.50367e-91 -497200 27.799 5.60869e-21 -497300 78.3813 7.95142e-58 -497400 41.4005 6.92506e-31 -497500 32.7924 1.29204e-24 -497600 242.284 3.15954e-177 -497700 120.281 2.38377e-88 -497800 85.5428 4.82415e-63 -497900 113.222 3.30629e-83 -498000 72.6984 1.09741e-53 -498100 73.7394 1.91447e-54 -498200 68.9628 5.77672e-51 -498300 88.8887 1.76213e-65 -498400 29.3122 4.43117e-22 -498500 33.9181 1.95531e-25 -498600 253.543 1.98731e-185 -498700 237.834 5.5166e-174 -498800 57.855 7.13744e-43 -498900 70.6266 3.54539e-52 -499000 333.574 9.92485e-244 -499100 74.208 8.72262e-55 -499200 144.548 4.99766e-106 -499300 44.4924 3.8724e-33 -499400 258.572 4.31005e-189 -499500 166.421 5.81762e-122 -499600 78.5695 5.79924e-58 -499700 34.3835 8.95765e-26 -499800 534.373 0 -499900 197.687 9.73321e-145 -500000 99.0231 7.29901e-73 diff --git a/examples/USER/fep/CC-CO/bar10/in.bar10.lmp b/examples/USER/fep/CC-CO/bar10/in.bar10.lmp deleted file mode 100644 index 628c583ae3..0000000000 --- a/examples/USER/fep/CC-CO/bar10/in.bar10.lmp +++ /dev/null @@ -1,120 +0,0 @@ -# created by fftool - -units real -boundary p p p - -atom_style full -bond_style harmonic -angle_style harmonic -dihedral_style opls -special_bonds lj/coul 0.0 0.0 0.5 - -read_data data.1.lmp -# read_restart restart.*.lmp -# reset_timestep 0 - -pair_style hybrid lj/cut/coul/long 10.0 10.0 & - lj/cut/coul/long/soft 1 0.5 10.0 10.0 10.0 -pair_modify tail no -kspace_style pppm 1.0e-4 - -pair_coeff 1 1 none # CO-C CO-C -pair_coeff 1 2 none # CO-C CD- -pair_coeff 1 3 none # CO-C HD- -pair_coeff 1 4 none # CO-C H1-H -pair_coeff 1 5 none # CO-C OH-D -pair_coeff 1 6 none # CO-C HO-D -pair_coeff 1 7 lj/cut/coul/long 0.0000 1.0000 # CO-C Hw -pair_coeff 1 8 lj/cut/coul/long 0.1013 3.3286 # CO-C Ow -pair_coeff 2 2 none # CD- CD- -pair_coeff 2 3 none # CD- HD- -pair_coeff 2 4 none # CD- H1-H -pair_coeff 2 5 none # CD- OH-D -pair_coeff 2 6 none # CD- HO-D -pair_coeff 2 7 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # CD- Hw -pair_coeff 2 8 lj/cut/coul/long/soft 0.1013 3.3286 0.0 # CD- Ow -pair_coeff 3 3 none # HD- HD- -pair_coeff 3 4 lj/cut/coul/long/soft 0.0300 2.5000 0.0 # HD- H1-H -pair_coeff 3 5 none # HD- OH-D -pair_coeff 3 6 none # HD- HO-D -pair_coeff 3 7 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # HD- Hw -pair_coeff 3 8 lj/cut/coul/long/soft 0.0683 2.8131 0.0 # HD- Ow -pair_coeff 4 4 none # H1-H H1-H -pair_coeff 4 5 none # H1-H OH-D -pair_coeff 4 6 lj/cut/coul/long/soft 0.0000 1.0000 1.0 # H1-H HO-D -pair_coeff 4 7 lj/cut/coul/long 0.0000 1.0000 # H1-H Hw -pair_coeff 4 8 lj/cut/coul/long 0.0683 2.8131 # H1-H Ow -pair_coeff 5 5 none # OH-D OH-D -pair_coeff 5 6 none # OH-D HO-D -pair_coeff 5 7 lj/cut/coul/long/soft 0.0000 1.0000 1.0 # OH-D Hw -pair_coeff 5 8 lj/cut/coul/long/soft 0.1625 3.1427 1.0 # OH-D Ow -pair_coeff 6 6 none # HO-D HO-D -pair_coeff 6 7 lj/cut/coul/long/soft 0.0000 1.0000 1.0 # HO-D Hw -pair_coeff 6 8 lj/cut/coul/long/soft 0.0000 1.7792 1.0 # HO-D Ow -pair_coeff 7 7 lj/cut/coul/long 0.0000 1.0000 # Hw Hw -pair_coeff 7 8 lj/cut/coul/long 0.0000 1.0000 # Hw Ow -pair_coeff 8 8 lj/cut/coul/long 0.1554 3.1655 # Ow Ow - -variable nsteps equal 500000 -variable nprint equal ${nsteps}/500 -variable ndump equal ${nsteps}/100 -# variable nrestart equal ${nsteps}/10 - -variable temp equal 300.0 -variable press equal 1.0 - -neighbor 2.0 bin - -timestep 2.0 - -# velocity all create ${temp} 12345 - -thermo_style multi -thermo ${nprint} - -fix fSHAKE all shake 0.0001 20 ${nprint} b 2 4 5 a 6 - -fix fNPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 500 - -run 100000 -reset_timestep 0 - - -variable dlambda equal -1.0 -variable minusdl equal 1.0 -variable dq1 equal 0.145*v_dlambda+0.180*v_dlambda -variable dq2 equal 0.180*v_dlambda -variable dq3 equal -0.060*v_dlambda -variable dq4 equal 0.040*v_dlambda-0.060*v_dlambda -variable dq5 equal -0.683*v_dlambda -variable dq6 equal 0.418*v_dlambda - -compute cFEP all fep ${temp} & - pair lj/cut/coul/long/soft lambda 2*3 7*8 v_minusdl & - pair lj/cut/coul/long/soft lambda 3 4 v_minusdl & - pair lj/cut/coul/long/soft lambda 4 6 v_dlambda & - pair lj/cut/coul/long/soft lambda 5*6 7*8 v_dlambda & - atom charge 1 v_dq1 & - atom charge 2 v_dq2 & - atom charge 3 v_dq3 & - atom charge 4 v_dq4 & - atom charge 5 v_dq5 & - atom charge 6 v_dq6 - -fix fFEP all ave/time 1 1 100 c_cFEP[1] c_cFEP[2] file bar10.lmp - -# compute cRDF all rdf 100 1 1 -# fix fRDF all ave/time 20 100 ${nsteps} c_cRDF file rdf.lammps mode vector - -# compute cMSD all msd -# fix fMSD all ave/time 1 1 ${ndump} c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps - -dump dCONF all custom ${ndump} dump.lammpstrj id mol type element x y z ix iy iz -dump_modify dCONF element C C H H O H H O - -# restart ${nrestart} restart.*.lmp - -run ${nsteps} - -write_restart restart.*.lmp -write_data data.*.lmp diff --git a/examples/USER/fep/CC-CO/bar10/log.lammps b/examples/USER/fep/CC-CO/bar10/log.lammps deleted file mode 100644 index 1136b5d521..0000000000 --- a/examples/USER/fep/CC-CO/bar10/log.lammps +++ /dev/null @@ -1,6857 +0,0 @@ -LAMMPS (11 Nov 2013) -# created by fftool - -units real -boundary p p p - -atom_style full -bond_style harmonic -angle_style harmonic -dihedral_style opls -special_bonds lj/coul 0.0 0.0 0.5 - -read_data data.1.lmp - 1 = max bonds/atom - 10 = max angles/atom - 12 = max dihedrals/atom - orthogonal box = (-13.4438 -13.4438 -13.4438) to (13.4438 13.4438 13.4438) - 2 by 2 by 2 MPI processor grid - 1090 atoms - 729 bonds - 377 angles - 16 dihedrals - 5 = max # of 1-2 neighbors - 4 = max # of 1-3 neighbors - 8 = max # of 1-4 neighbors - 9 = max # of special neighbors -# read_restart restart.*.lmp -# reset_timestep 0 - -pair_style hybrid lj/cut/coul/long 10.0 10.0 lj/cut/coul/long/soft 1 0.5 10.0 10.0 10.0 -pair_modify tail no -kspace_style pppm 1.0e-4 - -pair_coeff 1 1 none # CO-C CO-C -pair_coeff 1 2 none # CO-C CD- -pair_coeff 1 3 none # CO-C HD- -pair_coeff 1 4 none # CO-C H1-H -pair_coeff 1 5 none # CO-C OH-D -pair_coeff 1 6 none # CO-C HO-D -pair_coeff 1 7 lj/cut/coul/long 0.0000 1.0000 # CO-C Hw -pair_coeff 1 8 lj/cut/coul/long 0.1013 3.3286 # CO-C Ow -pair_coeff 2 2 none # CD- CD- -pair_coeff 2 3 none # CD- HD- -pair_coeff 2 4 none # CD- H1-H -pair_coeff 2 5 none # CD- OH-D -pair_coeff 2 6 none # CD- HO-D -pair_coeff 2 7 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # CD- Hw -pair_coeff 2 8 lj/cut/coul/long/soft 0.1013 3.3286 0.0 # CD- Ow -pair_coeff 3 3 none # HD- HD- -pair_coeff 3 4 lj/cut/coul/long/soft 0.0300 2.5000 0.0 # HD- H1-H -pair_coeff 3 5 none # HD- OH-D -pair_coeff 3 6 none # HD- HO-D -pair_coeff 3 7 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # HD- Hw -pair_coeff 3 8 lj/cut/coul/long/soft 0.0683 2.8131 0.0 # HD- Ow -pair_coeff 4 4 none # H1-H H1-H -pair_coeff 4 5 none # H1-H OH-D -pair_coeff 4 6 lj/cut/coul/long/soft 0.0000 1.0000 1.0 # H1-H HO-D -pair_coeff 4 7 lj/cut/coul/long 0.0000 1.0000 # H1-H Hw -pair_coeff 4 8 lj/cut/coul/long 0.0683 2.8131 # H1-H Ow -pair_coeff 5 5 none # OH-D OH-D -pair_coeff 5 6 none # OH-D HO-D -pair_coeff 5 7 lj/cut/coul/long/soft 0.0000 1.0000 1.0 # OH-D Hw -pair_coeff 5 8 lj/cut/coul/long/soft 0.1625 3.1427 1.0 # OH-D Ow -pair_coeff 6 6 none # HO-D HO-D -pair_coeff 6 7 lj/cut/coul/long/soft 0.0000 1.0000 1.0 # HO-D Hw -pair_coeff 6 8 lj/cut/coul/long/soft 0.0000 1.7792 1.0 # HO-D Ow -pair_coeff 7 7 lj/cut/coul/long 0.0000 1.0000 # Hw Hw -pair_coeff 7 8 lj/cut/coul/long 0.0000 1.0000 # Hw Ow -pair_coeff 8 8 lj/cut/coul/long 0.1554 3.1655 # Ow Ow - -variable nsteps equal 500000 -variable nprint equal ${nsteps}/500 -variable nprint equal 500000/500 -variable ndump equal ${nsteps}/100 -variable ndump equal 500000/100 -# variable nrestart equal ${nsteps}/10 - -variable temp equal 300.0 -variable press equal 1.0 - -neighbor 2.0 bin - -timestep 2.0 - -# velocity all create ${temp} 12345 - -thermo_style multi -thermo ${nprint} -thermo 1000 - -fix fSHAKE all shake 0.0001 20 ${nprint} b 2 4 5 a 6 -fix fSHAKE all shake 0.0001 20 1000 b 2 4 5 a 6 - 1 = # of size 2 clusters - 0 = # of size 3 clusters - 2 = # of size 4 clusters - 360 = # of frozen angles - -fix fNPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 500 -fix fNPT all npt temp 300 ${temp} 100 iso ${press} ${press} 500 -fix fNPT all npt temp 300 300 100 iso ${press} ${press} 500 -fix fNPT all npt temp 300 300 100 iso 1 ${press} 500 -fix fNPT all npt temp 300 300 100 iso 1 1 500 - -run 100000 -PPPM initialization ... - G vector (1/distance) = 0.270213 - grid = 15 15 15 - stencil order = 5 - estimated absolute RMS force accuracy = 0.0169285 - estimated relative force accuracy = 5.09797e-05 - using double precision FFTs - 3d grid and FFT values/proc = 2744 512 -SHAKE stats (type/ave/delta) on step 0 - 2 1.09 4.99625e-06 - 4 0.945001 0 - 5 1 1.58341e-05 - 6 109.47 0.0012593 -Memory usage per processor = 9.53747 Mbytes ----------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- -TotEng = -266.5942 KinEng = 0.0000 Temp = 0.0000 -PotEng = -266.5942 E_bond = 0.0000 E_angle = 0.3094 -E_dihed = 0.0001 E_impro = 0.0000 E_vdwl = -192.3381 -E_coul = 19401.7505 E_long = -19476.3160 Press = 407.3990 -Volume = 19438.0383 -SHAKE stats (type/ave/delta) on step 1000 - 2 1.08999 1.10103e-07 - 4 0.944991 0 - 5 0.999991 4.44135e-06 - 6 109.47 0.000373678 ----------------- Step 1000 ----- CPU = 2.4112 (sec) ---------------- -TotEng = -3303.1697 KinEng = 660.4825 Temp = 304.9241 -PotEng = -3963.6522 E_bond = 0.2441 E_angle = 0.3964 -E_dihed = 0.4423 E_impro = 0.0000 E_vdwl = 734.2357 -E_coul = 14979.8524 E_long = -19678.8231 Press = -980.3627 -Volume = 12324.5850 -SHAKE stats (type/ave/delta) on step 2000 - 2 1.08999 1.07296e-06 - 4 0.944996 0 - 5 0.999996 5.88425e-06 - 6 109.47 0.000490378 ----------------- Step 2000 ----- CPU = 5.0144 (sec) ---------------- -TotEng = -3341.5204 KinEng = 666.5316 Temp = 307.7168 -PotEng = -4008.0521 E_bond = 0.3361 E_angle = 1.6404 -E_dihed = 0.3679 E_impro = 0.0000 E_vdwl = 793.9706 -E_coul = 14873.7898 E_long = -19678.1568 Press = 789.0396 -Volume = 10983.0857 -SHAKE stats (type/ave/delta) on step 3000 - 2 1.08998 1.1042e-06 - 4 0.944982 0 - 5 0.999982 1.25732e-05 - 6 109.47 0.000883506 ----------------- Step 3000 ----- CPU = 7.7232 (sec) ---------------- -TotEng = -3406.7096 KinEng = 625.0543 Temp = 288.5680 -PotEng = -4031.7639 E_bond = 0.2351 E_angle = 1.4423 -E_dihed = 0.2326 E_impro = 0.0000 E_vdwl = 772.1143 -E_coul = 14872.7462 E_long = -19678.5345 Press = 118.7315 -Volume = 10948.6823 -SHAKE stats (type/ave/delta) on step 4000 - 2 1.09011 4.96123e-07 - 4 0.945091 0 - 5 1.0001 5.33706e-06 - 6 109.47 0.00050637 ----------------- Step 4000 ----- CPU = 10.4414 (sec) ---------------- -TotEng = -3335.7671 KinEng = 681.2374 Temp = 314.5060 -PotEng = -4017.0045 E_bond = 0.0155 E_angle = 1.5275 -E_dihed = 1.4850 E_impro = 0.0000 E_vdwl = 742.1514 -E_coul = 14915.6117 E_long = -19677.7956 Press = -351.8085 -Volume = 10996.7196 -SHAKE stats (type/ave/delta) on step 5000 - 2 1.08998 1.55203e-07 - 4 0.944979 0 - 5 0.999978 4.89533e-06 - 6 109.47 0.000421376 ----------------- Step 5000 ----- CPU = 13.1791 (sec) ---------------- -TotEng = -3383.4942 KinEng = 634.9394 Temp = 293.1317 -PotEng = -4018.4336 E_bond = 0.0365 E_angle = 3.5699 -E_dihed = 0.7006 E_impro = 0.0000 E_vdwl = 748.4963 -E_coul = 14906.7004 E_long = -19677.9374 Press = -406.3960 -Volume = 11087.1286 -SHAKE stats (type/ave/delta) on step 6000 - 2 1.09009 9.07935e-08 - 4 0.945077 1.44329e-15 - 5 1.00008 3.68378e-06 - 6 109.47 0.000359816 ----------------- Step 6000 ----- CPU = 16.0017 (sec) ---------------- -TotEng = -3402.0685 KinEng = 625.2229 Temp = 288.6459 -PotEng = -4027.2914 E_bond = 0.0881 E_angle = 2.2759 -E_dihed = 0.1921 E_impro = 0.0000 E_vdwl = 732.1991 -E_coul = 14916.9136 E_long = -19678.9603 Press = -871.6354 -Volume = 10931.1529 -SHAKE stats (type/ave/delta) on step 7000 - 2 1.09011 9.96988e-07 - 4 0.945094 1.66533e-15 - 5 1.0001 5.61544e-06 - 6 109.47 0.000650241 ----------------- Step 7000 ----- CPU = 18.7094 (sec) ---------------- -TotEng = -3331.4792 KinEng = 669.1110 Temp = 308.9076 -PotEng = -4000.5902 E_bond = 0.3861 E_angle = 4.1179 -E_dihed = 0.8850 E_impro = 0.0000 E_vdwl = 741.7857 -E_coul = 14933.0593 E_long = -19680.8243 Press = -409.9871 -Volume = 11138.1024 -SHAKE stats (type/ave/delta) on step 8000 - 2 1.08996 1.58371e-06 - 4 0.944966 9.99201e-16 - 5 0.999964 9.50035e-06 - 6 109.47 0.000918659 ----------------- Step 8000 ----- CPU = 21.3972 (sec) ---------------- -TotEng = -3372.7918 KinEng = 667.1058 Temp = 307.9819 -PotEng = -4039.8976 E_bond = 0.0395 E_angle = 3.3772 -E_dihed = 0.0834 E_impro = 0.0000 E_vdwl = 787.4533 -E_coul = 14848.7508 E_long = -19679.6019 Press = 374.9525 -Volume = 10960.9940 -SHAKE stats (type/ave/delta) on step 9000 - 2 1.09004 4.03615e-07 - 4 0.945034 0 - 5 1.00004 4.28704e-06 - 6 109.47 0.000439576 ----------------- Step 9000 ----- CPU = 24.1341 (sec) ---------------- -TotEng = -3428.9446 KinEng = 620.6590 Temp = 286.5388 -PotEng = -4049.6036 E_bond = 0.3509 E_angle = 2.5469 -E_dihed = 0.3688 E_impro = 0.0000 E_vdwl = 741.2021 -E_coul = 14886.2793 E_long = -19680.3516 Press = -1020.5267 -Volume = 11103.0910 -SHAKE stats (type/ave/delta) on step 10000 - 2 1.09003 1.53239e-06 - 4 0.945028 0 - 5 1.00003 5.36239e-06 - 6 109.47 0.000435909 ----------------- Step 10000 ----- CPU = 26.9340 (sec) ---------------- -TotEng = -3345.7009 KinEng = 642.2332 Temp = 296.4990 -PotEng = -3987.9341 E_bond = 0.6767 E_angle = 4.4609 -E_dihed = 0.2467 E_impro = 0.0000 E_vdwl = 799.8138 -E_coul = 14887.3334 E_long = -19680.4656 Press = 552.5857 -Volume = 11122.4632 -SHAKE stats (type/ave/delta) on step 11000 - 2 1.09014 1.04519e-06 - 4 0.945125 0 - 5 1.00013 6.82617e-06 - 6 109.47 0.000566221 ----------------- Step 11000 ----- CPU = 29.7386 (sec) ---------------- -TotEng = -3393.0811 KinEng = 662.5529 Temp = 305.8799 -PotEng = -4055.6340 E_bond = 0.2193 E_angle = 2.1175 -E_dihed = 0.1791 E_impro = 0.0000 E_vdwl = 757.6784 -E_coul = 14861.6923 E_long = -19677.5207 Press = -393.8690 -Volume = 10964.4337 -SHAKE stats (type/ave/delta) on step 12000 - 2 1.08995 5.38282e-07 - 4 0.944955 0 - 5 0.999954 6.71269e-06 - 6 109.47 0.000643943 ----------------- Step 12000 ----- CPU = 32.6484 (sec) ---------------- -TotEng = -3385.3878 KinEng = 640.9087 Temp = 295.8875 -PotEng = -4026.2965 E_bond = 0.1452 E_angle = 3.1068 -E_dihed = 0.2896 E_impro = 0.0000 E_vdwl = 778.4295 -E_coul = 14869.8648 E_long = -19678.1325 Press = 236.7818 -Volume = 10979.1585 -SHAKE stats (type/ave/delta) on step 13000 - 2 1.08999 2.16801e-07 - 4 0.944992 0 - 5 0.999993 4.35613e-06 - 6 109.47 0.000364023 ----------------- Step 13000 ----- CPU = 35.6021 (sec) ---------------- -TotEng = -3393.6474 KinEng = 650.9537 Temp = 300.5250 -PotEng = -4044.6010 E_bond = 0.7323 E_angle = 1.5422 -E_dihed = 0.1669 E_impro = 0.0000 E_vdwl = 797.1713 -E_coul = 14835.4618 E_long = -19679.6756 Press = 75.3759 -Volume = 11129.2129 -SHAKE stats (type/ave/delta) on step 14000 - 2 1.09009 1.68792e-06 - 4 0.945083 0 - 5 1.00009 6.70611e-06 - 6 109.47 0.000547693 ----------------- Step 14000 ----- CPU = 38.4016 (sec) ---------------- -TotEng = -3339.1696 KinEng = 649.0668 Temp = 299.6538 -PotEng = -3988.2364 E_bond = 0.9474 E_angle = 3.2512 -E_dihed = 1.1635 E_impro = 0.0000 E_vdwl = 717.7949 -E_coul = 14965.3467 E_long = -19676.7403 Press = -675.9189 -Volume = 11052.2855 -SHAKE stats (type/ave/delta) on step 15000 - 2 1.09013 6.02464e-07 - 4 0.945114 0 - 5 1.00012 6.10861e-06 - 6 109.47 0.000626799 ----------------- Step 15000 ----- CPU = 41.1298 (sec) ---------------- -TotEng = -3382.4670 KinEng = 647.2520 Temp = 298.8160 -PotEng = -4029.7190 E_bond = 0.0095 E_angle = 3.0781 -E_dihed = 0.3451 E_impro = 0.0000 E_vdwl = 699.4619 -E_coul = 14946.7340 E_long = -19679.3476 Press = -1383.0799 -Volume = 11017.9983 -SHAKE stats (type/ave/delta) on step 16000 - 2 1.09005 1.75634e-06 - 4 0.945044 0 - 5 1.00005 4.64989e-06 - 6 109.47 0.00036895 ----------------- Step 16000 ----- CPU = 43.7495 (sec) ---------------- -TotEng = -3369.7582 KinEng = 673.9031 Temp = 311.1200 -PotEng = -4043.6613 E_bond = 0.7410 E_angle = 1.7222 -E_dihed = 0.3348 E_impro = 0.0000 E_vdwl = 794.8558 -E_coul = 14838.6137 E_long = -19679.9288 Press = 751.3887 -Volume = 10739.0138 -SHAKE stats (type/ave/delta) on step 17000 - 2 1.08997 1.54594e-07 - 4 0.944974 0 - 5 0.999974 3.87984e-06 - 6 109.47 0.000380709 ----------------- Step 17000 ----- CPU = 46.4072 (sec) ---------------- -TotEng = -3396.8745 KinEng = 620.2512 Temp = 286.3506 -PotEng = -4017.1257 E_bond = 1.6099 E_angle = 1.5518 -E_dihed = 1.0383 E_impro = 0.0000 E_vdwl = 747.3976 -E_coul = 14912.5509 E_long = -19681.2743 Press = -43.5431 -Volume = 10840.0854 -SHAKE stats (type/ave/delta) on step 18000 - 2 1.08993 1.60556e-07 - 4 0.944936 1.33227e-15 - 5 0.999933 4.94772e-06 - 6 109.47 0.000430461 ----------------- Step 18000 ----- CPU = 49.0814 (sec) ---------------- -TotEng = -3340.1414 KinEng = 665.7458 Temp = 307.3540 -PotEng = -4005.8872 E_bond = 0.0020 E_angle = 2.1455 -E_dihed = 0.3112 E_impro = 0.0000 E_vdwl = 755.3260 -E_coul = 14915.0479 E_long = -19678.7198 Press = 532.0763 -Volume = 10687.7465 -SHAKE stats (type/ave/delta) on step 19000 - 2 1.09011 2.35804e-06 - 4 0.945094 0 - 5 1.0001 1.32348e-05 - 6 109.47 0.00106697 ----------------- Step 19000 ----- CPU = 51.6915 (sec) ---------------- -TotEng = -3353.7535 KinEng = 648.9163 Temp = 299.5844 -PotEng = -4002.6698 E_bond = 1.8186 E_angle = 1.8294 -E_dihed = 0.9112 E_impro = 0.0000 E_vdwl = 762.1402 -E_coul = 14908.3935 E_long = -19677.7627 Press = -163.5781 -Volume = 11045.4665 -SHAKE stats (type/ave/delta) on step 20000 - 2 1.08996 6.9901e-07 - 4 0.944969 0 - 5 0.999968 5.19639e-06 - 6 109.47 0.000464438 ----------------- Step 20000 ----- CPU = 54.3330 (sec) ---------------- -TotEng = -3340.1098 KinEng = 653.7106 Temp = 301.7978 -PotEng = -3993.8204 E_bond = 0.5980 E_angle = 3.4706 -E_dihed = 0.6126 E_impro = 0.0000 E_vdwl = 761.2447 -E_coul = 14918.6014 E_long = -19678.3477 Press = 103.8673 -Volume = 10905.2641 -SHAKE stats (type/ave/delta) on step 21000 - 2 1.09001 1.65536e-06 - 4 0.945006 0 - 5 1.00001 1.29223e-05 - 6 109.47 0.00136332 ----------------- Step 21000 ----- CPU = 57.0044 (sec) ---------------- -TotEng = -3339.9131 KinEng = 674.2932 Temp = 311.3001 -PotEng = -4014.2063 E_bond = 0.4895 E_angle = 3.6656 -E_dihed = 0.6822 E_impro = 0.0000 E_vdwl = 762.3321 -E_coul = 14896.6313 E_long = -19678.0069 Press = -154.6789 -Volume = 10939.7700 -SHAKE stats (type/ave/delta) on step 22000 - 2 1.09016 7.46059e-07 - 4 0.945138 0 - 5 1.00015 4.54329e-06 - 6 109.47 0.000408611 ----------------- Step 22000 ----- CPU = 59.6742 (sec) ---------------- -TotEng = -3426.9604 KinEng = 594.6823 Temp = 274.5462 -PotEng = -4021.6427 E_bond = 0.0614 E_angle = 5.7209 -E_dihed = 0.6029 E_impro = 0.0000 E_vdwl = 752.5868 -E_coul = 14893.9079 E_long = -19674.5227 Press = -409.7651 -Volume = 10872.0299 -SHAKE stats (type/ave/delta) on step 23000 - 2 1.0899 1.50761e-06 - 4 0.944913 0 - 5 0.999909 5.78516e-06 - 6 109.47 0.000644465 ----------------- Step 23000 ----- CPU = 62.3574 (sec) ---------------- -TotEng = -3335.7262 KinEng = 671.3140 Temp = 309.9247 -PotEng = -4007.0403 E_bond = 0.1497 E_angle = 4.3126 -E_dihed = 0.3225 E_impro = 0.0000 E_vdwl = 727.0474 -E_coul = 14939.7298 E_long = -19678.6023 Press = -493.1028 -Volume = 10860.3587 -SHAKE stats (type/ave/delta) on step 24000 - 2 1.09004 3.05443e-07 - 4 0.945034 0 - 5 1.00004 4.21843e-06 - 6 109.47 0.000373417 ----------------- Step 24000 ----- CPU = 65.2448 (sec) ---------------- -TotEng = -3457.5933 KinEng = 634.9715 Temp = 293.1465 -PotEng = -4092.5647 E_bond = 0.5400 E_angle = 5.7600 -E_dihed = 1.3312 E_impro = 0.0000 E_vdwl = 746.1367 -E_coul = 14834.7788 E_long = -19681.1116 Press = -886.8165 -Volume = 10953.2210 -SHAKE stats (type/ave/delta) on step 25000 - 2 1.08999 8.31898e-07 - 4 0.944994 0 - 5 0.999995 5.24414e-06 - 6 109.47 0.000505141 ----------------- Step 25000 ----- CPU = 68.0029 (sec) ---------------- -TotEng = -3426.4304 KinEng = 606.3649 Temp = 279.9397 -PotEng = -4032.7954 E_bond = 0.0443 E_angle = 5.5551 -E_dihed = 0.5483 E_impro = 0.0000 E_vdwl = 727.2570 -E_coul = 14914.7425 E_long = -19680.9425 Press = -784.4818 -Volume = 10858.5036 -SHAKE stats (type/ave/delta) on step 26000 - 2 1.08987 1.42105e-06 - 4 0.94489 0 - 5 0.999884 6.76328e-06 - 6 109.47 0.000557988 ----------------- Step 26000 ----- CPU = 70.8198 (sec) ---------------- -TotEng = -3339.5251 KinEng = 669.0064 Temp = 308.8593 -PotEng = -4008.5315 E_bond = 0.1136 E_angle = 6.7965 -E_dihed = 1.1547 E_impro = 0.0000 E_vdwl = 750.5496 -E_coul = 14910.1713 E_long = -19677.3171 Press = 296.2097 -Volume = 10680.5916 -SHAKE stats (type/ave/delta) on step 27000 - 2 1.09004 1.00146e-06 - 4 0.945031 0 - 5 1.00003 5.55775e-06 - 6 109.47 0.000473434 ----------------- Step 27000 ----- CPU = 73.5898 (sec) ---------------- -TotEng = -3342.3576 KinEng = 661.0774 Temp = 305.1988 -PotEng = -4003.4350 E_bond = 0.3372 E_angle = 7.7607 -E_dihed = 0.3030 E_impro = 0.0000 E_vdwl = 720.5425 -E_coul = 14946.2695 E_long = -19678.6479 Press = -626.8159 -Volume = 10880.9577 -SHAKE stats (type/ave/delta) on step 28000 - 2 1.08987 1.59806e-05 - 4 0.944883 0 - 5 0.999875 1.66861e-05 - 6 109.47 0.00171729 ----------------- Step 28000 ----- CPU = 76.3416 (sec) ---------------- -TotEng = -3408.0102 KinEng = 611.6069 Temp = 282.3598 -PotEng = -4019.6171 E_bond = 1.9091 E_angle = 5.9333 -E_dihed = 0.4539 E_impro = 0.0000 E_vdwl = 809.8744 -E_coul = 14843.5148 E_long = -19681.3026 Press = 373.4667 -Volume = 11157.5537 -SHAKE stats (type/ave/delta) on step 29000 - 2 1.08999 3.0557e-06 - 4 0.944988 0 - 5 0.999987 5.87012e-06 - 6 109.47 0.000759448 ----------------- Step 29000 ----- CPU = 79.0752 (sec) ---------------- -TotEng = -3381.5602 KinEng = 633.9880 Temp = 292.6924 -PotEng = -4015.5482 E_bond = 0.7158 E_angle = 4.6176 -E_dihed = 0.3048 E_impro = 0.0000 E_vdwl = 823.7924 -E_coul = 14832.8590 E_long = -19677.8378 Press = 854.4527 -Volume = 11007.2093 -SHAKE stats (type/ave/delta) on step 30000 - 2 1.0901 1.15058e-06 - 4 0.945085 0 - 5 1.00009 9.92902e-06 - 6 109.47 0.000580593 ----------------- Step 30000 ----- CPU = 81.8160 (sec) ---------------- -TotEng = -3381.5229 KinEng = 645.5075 Temp = 298.0106 -PotEng = -4027.0303 E_bond = 1.0147 E_angle = 4.5064 -E_dihed = 0.7444 E_impro = 0.0000 E_vdwl = 731.0098 -E_coul = 14916.9920 E_long = -19681.2976 Press = -1326.4168 -Volume = 11257.3218 -SHAKE stats (type/ave/delta) on step 31000 - 2 1.08994 2.12512e-06 - 4 0.944949 0 - 5 0.999946 9.44676e-06 - 6 109.47 0.000689422 ----------------- Step 31000 ----- CPU = 84.5566 (sec) ---------------- -TotEng = -3369.1951 KinEng = 666.4612 Temp = 307.6843 -PotEng = -4035.6563 E_bond = 0.5663 E_angle = 5.1457 -E_dihed = 1.1935 E_impro = 0.0000 E_vdwl = 767.2329 -E_coul = 14868.2820 E_long = -19678.0767 Press = 121.6372 -Volume = 10892.1862 -SHAKE stats (type/ave/delta) on step 32000 - 2 1.08998 2.69686e-07 - 4 0.94498 0 - 5 0.999979 3.75615e-06 - 6 109.47 0.000375347 ----------------- Step 32000 ----- CPU = 87.3452 (sec) ---------------- -TotEng = -3409.5298 KinEng = 629.1645 Temp = 290.4656 -PotEng = -4038.6943 E_bond = 0.3748 E_angle = 4.0448 -E_dihed = 0.2592 E_impro = 0.0000 E_vdwl = 829.0547 -E_coul = 14809.9990 E_long = -19682.4268 Press = 1564.5621 -Volume = 10611.6296 -SHAKE stats (type/ave/delta) on step 33000 - 2 1.09002 3.81374e-07 - 4 0.945017 0 - 5 1.00002 3.99039e-06 - 6 109.47 0.000395502 ----------------- Step 33000 ----- CPU = 90.1378 (sec) ---------------- -TotEng = -3371.2813 KinEng = 651.9469 Temp = 300.9835 -PotEng = -4023.2282 E_bond = 1.0407 E_angle = 2.8895 -E_dihed = 0.3957 E_impro = 0.0000 E_vdwl = 765.7980 -E_coul = 14883.3608 E_long = -19676.7129 Press = 425.1656 -Volume = 10773.7733 -SHAKE stats (type/ave/delta) on step 34000 - 2 1.08996 1.74878e-06 - 4 0.944967 0 - 5 0.999967 6.66009e-06 - 6 109.47 0.000584154 ----------------- Step 34000 ----- CPU = 92.9382 (sec) ---------------- -TotEng = -3411.1858 KinEng = 636.5141 Temp = 293.8587 -PotEng = -4047.7000 E_bond = 0.3932 E_angle = 2.1184 -E_dihed = 0.2350 E_impro = 0.0000 E_vdwl = 751.2701 -E_coul = 14877.8863 E_long = -19679.6031 Press = -349.0593 -Volume = 10905.2905 -SHAKE stats (type/ave/delta) on step 35000 - 2 1.08993 3.95473e-07 - 4 0.944942 1.66533e-15 - 5 0.999939 4.14112e-06 - 6 109.47 0.000451673 ----------------- Step 35000 ----- CPU = 95.7464 (sec) ---------------- -TotEng = -3409.2922 KinEng = 649.3395 Temp = 299.7797 -PotEng = -4058.6317 E_bond = 0.7021 E_angle = 2.6661 -E_dihed = 1.2541 E_impro = 0.0000 E_vdwl = 792.3219 -E_coul = 14825.9423 E_long = -19681.5182 Press = 100.5285 -Volume = 10906.6112 -SHAKE stats (type/ave/delta) on step 36000 - 2 1.09009 2.59176e-07 - 4 0.945075 0 - 5 1.00008 4.45199e-06 - 6 109.47 0.000350956 ----------------- Step 36000 ----- CPU = 98.6962 (sec) ---------------- -TotEng = -3420.9351 KinEng = 647.9183 Temp = 299.1236 -PotEng = -4068.8534 E_bond = 0.8845 E_angle = 7.4615 -E_dihed = 1.2366 E_impro = 0.0000 E_vdwl = 762.0066 -E_coul = 14838.6836 E_long = -19679.1261 Press = -327.8314 -Volume = 10879.5010 -SHAKE stats (type/ave/delta) on step 37000 - 2 1.08993 1.83624e-06 - 4 0.944942 0 - 5 0.999939 8.55284e-06 - 6 109.47 0.000721845 ----------------- Step 37000 ----- CPU = 101.5434 (sec) ---------------- -TotEng = -3430.7020 KinEng = 634.7723 Temp = 293.0545 -PotEng = -4065.4743 E_bond = 0.8749 E_angle = 6.0607 -E_dihed = 0.2068 E_impro = 0.0000 E_vdwl = 829.7693 -E_coul = 14778.7635 E_long = -19681.1494 Press = 505.9226 -Volume = 11268.7200 -SHAKE stats (type/ave/delta) on step 38000 - 2 1.08991 3.74678e-07 - 4 0.944921 0 - 5 0.999917 4.05204e-06 - 6 109.47 0.000375484 ----------------- Step 38000 ----- CPU = 104.4455 (sec) ---------------- -TotEng = -3406.1027 KinEng = 643.7027 Temp = 297.1774 -PotEng = -4049.8054 E_bond = 0.7577 E_angle = 3.8063 -E_dihed = 0.4806 E_impro = 0.0000 E_vdwl = 849.7122 -E_coul = 14775.5549 E_long = -19680.1171 Press = 1803.0283 -Volume = 10819.7012 -SHAKE stats (type/ave/delta) on step 39000 - 2 1.08992 1.5651e-06 - 4 0.944929 0 - 5 0.999926 8.76513e-06 - 6 109.47 0.000964892 ----------------- Step 39000 ----- CPU = 107.3282 (sec) ---------------- -TotEng = -3431.0283 KinEng = 641.2073 Temp = 296.0253 -PotEng = -4072.2355 E_bond = 0.7867 E_angle = 1.4074 -E_dihed = 1.0994 E_impro = 0.0000 E_vdwl = 802.1329 -E_coul = 14803.3416 E_long = -19681.0035 Press = 130.5087 -Volume = 10952.3455 -SHAKE stats (type/ave/delta) on step 40000 - 2 1.08995 1.6058e-06 - 4 0.944957 0 - 5 0.999956 1.07313e-05 - 6 109.47 0.00115931 ----------------- Step 40000 ----- CPU = 110.2142 (sec) ---------------- -TotEng = -3441.9406 KinEng = 642.0275 Temp = 296.4040 -PotEng = -4083.9681 E_bond = 0.6100 E_angle = 3.0456 -E_dihed = 0.7014 E_impro = 0.0000 E_vdwl = 792.6662 -E_coul = 14801.0926 E_long = -19682.0840 Press = 118.3098 -Volume = 10963.8694 -SHAKE stats (type/ave/delta) on step 41000 - 2 1.09018 1.31528e-06 - 4 0.945152 1.33227e-15 - 5 1.00016 6.52356e-06 - 6 109.47 0.000661254 ----------------- Step 41000 ----- CPU = 113.0489 (sec) ---------------- -TotEng = -3389.8614 KinEng = 668.3664 Temp = 308.5639 -PotEng = -4058.2278 E_bond = 0.1453 E_angle = 3.7814 -E_dihed = 0.2615 E_impro = 0.0000 E_vdwl = 724.5150 -E_coul = 14892.9746 E_long = -19679.9056 Press = -636.4875 -Volume = 10770.3534 -SHAKE stats (type/ave/delta) on step 42000 - 2 1.08998 1.74747e-07 - 4 0.94498 0 - 5 0.999979 4.46809e-06 - 6 109.47 0.000367757 ----------------- Step 42000 ----- CPU = 115.8770 (sec) ---------------- -TotEng = -3444.2274 KinEng = 624.8571 Temp = 288.4770 -PotEng = -4069.0846 E_bond = 0.8127 E_angle = 2.9581 -E_dihed = 0.8191 E_impro = 0.0000 E_vdwl = 733.1419 -E_coul = 14873.9655 E_long = -19680.7819 Press = -1358.2322 -Volume = 11164.2992 -SHAKE stats (type/ave/delta) on step 43000 - 2 1.09002 7.96991e-07 - 4 0.945014 0 - 5 1.00002 7.82254e-06 - 6 109.47 0.00070211 ----------------- Step 43000 ----- CPU = 118.6743 (sec) ---------------- -TotEng = -3355.4434 KinEng = 662.7940 Temp = 305.9912 -PotEng = -4018.2374 E_bond = 1.3176 E_angle = 3.8555 -E_dihed = 0.1603 E_impro = 0.0000 E_vdwl = 748.1739 -E_coul = 14906.5191 E_long = -19678.2638 Press = -597.4913 -Volume = 11183.1800 -SHAKE stats (type/ave/delta) on step 44000 - 2 1.08996 6.6126e-07 - 4 0.944961 0 - 5 0.99996 6.28195e-06 - 6 109.47 0.000596592 ----------------- Step 44000 ----- CPU = 121.4690 (sec) ---------------- -TotEng = -3393.1844 KinEng = 654.3579 Temp = 302.0966 -PotEng = -4047.5423 E_bond = 0.7486 E_angle = 4.7832 -E_dihed = 0.3448 E_impro = 0.0000 E_vdwl = 795.4875 -E_coul = 14833.1298 E_long = -19682.0361 Press = 155.1464 -Volume = 11071.2402 -SHAKE stats (type/ave/delta) on step 45000 - 2 1.08998 1.04599e-06 - 4 0.944986 0 - 5 0.999986 5.35186e-06 - 6 109.47 0.000627756 ----------------- Step 45000 ----- CPU = 124.2933 (sec) ---------------- -TotEng = -3356.3747 KinEng = 623.6826 Temp = 287.9348 -PotEng = -3980.0573 E_bond = 0.3499 E_angle = 4.3720 -E_dihed = 0.9749 E_impro = 0.0000 E_vdwl = 778.6759 -E_coul = 14913.3521 E_long = -19677.7821 Press = 125.1045 -Volume = 11142.7284 -SHAKE stats (type/ave/delta) on step 46000 - 2 1.08993 4.80612e-07 - 4 0.944943 0 - 5 0.999941 4.64454e-06 - 6 109.47 0.000399085 ----------------- Step 46000 ----- CPU = 127.0285 (sec) ---------------- -TotEng = -3412.6116 KinEng = 636.0010 Temp = 293.6218 -PotEng = -4048.6126 E_bond = 0.2616 E_angle = 4.0229 -E_dihed = 0.0748 E_impro = 0.0000 E_vdwl = 755.4316 -E_coul = 14871.7439 E_long = -19680.1474 Press = -511.9628 -Volume = 11151.2130 -SHAKE stats (type/ave/delta) on step 47000 - 2 1.08983 9.22631e-07 - 4 0.944855 0 - 5 0.999847 4.92712e-06 - 6 109.47 0.000424044 ----------------- Step 47000 ----- CPU = 130.1643 (sec) ---------------- -TotEng = -3375.7162 KinEng = 614.6678 Temp = 283.7729 -PotEng = -3990.3839 E_bond = 0.9016 E_angle = 3.7548 -E_dihed = 1.2074 E_impro = 0.0000 E_vdwl = 783.6313 -E_coul = 14899.6225 E_long = -19679.5016 Press = 415.3471 -Volume = 11121.3591 -SHAKE stats (type/ave/delta) on step 48000 - 2 1.09006 5.41036e-07 - 4 0.945053 0 - 5 1.00006 3.90829e-06 - 6 109.47 0.000382034 ----------------- Step 48000 ----- CPU = 133.1315 (sec) ---------------- -TotEng = -3398.6495 KinEng = 625.4964 Temp = 288.7721 -PotEng = -4024.1459 E_bond = 0.7980 E_angle = 3.9447 -E_dihed = 0.3433 E_impro = 0.0000 E_vdwl = 786.7382 -E_coul = 14861.4979 E_long = -19677.4679 Press = 624.1278 -Volume = 10793.7985 -SHAKE stats (type/ave/delta) on step 49000 - 2 1.08994 1.62129e-07 - 4 0.944944 0 - 5 0.999942 4.26869e-06 - 6 109.47 0.000459138 ----------------- Step 49000 ----- CPU = 136.1500 (sec) ---------------- -TotEng = -3383.8900 KinEng = 647.7099 Temp = 299.0274 -PotEng = -4031.5998 E_bond = 0.5414 E_angle = 2.0025 -E_dihed = 0.4255 E_impro = 0.0000 E_vdwl = 789.9802 -E_coul = 14853.0097 E_long = -19677.5592 Press = 811.6117 -Volume = 10822.5842 -SHAKE stats (type/ave/delta) on step 50000 - 2 1.08996 9.49036e-07 - 4 0.944964 0 - 5 0.999963 4.65203e-06 - 6 109.47 0.000428836 ----------------- Step 50000 ----- CPU = 139.1001 (sec) ---------------- -TotEng = -3415.6154 KinEng = 642.8721 Temp = 296.7939 -PotEng = -4058.4874 E_bond = 0.4910 E_angle = 3.3165 -E_dihed = 1.1549 E_impro = 0.0000 E_vdwl = 787.4621 -E_coul = 14827.4355 E_long = -19678.3475 Press = 85.2153 -Volume = 10850.9887 -SHAKE stats (type/ave/delta) on step 51000 - 2 1.08998 1.02162e-06 - 4 0.944985 0 - 5 0.999985 5.88901e-06 - 6 109.47 0.000765856 ----------------- Step 51000 ----- CPU = 142.0880 (sec) ---------------- -TotEng = -3384.8127 KinEng = 642.7196 Temp = 296.7236 -PotEng = -4027.5323 E_bond = 0.9664 E_angle = 3.1544 -E_dihed = 1.0627 E_impro = 0.0000 E_vdwl = 724.2366 -E_coul = 14917.7744 E_long = -19674.7270 Press = -799.7614 -Volume = 11062.5392 -SHAKE stats (type/ave/delta) on step 52000 - 2 1.08984 1.28809e-06 - 4 0.944861 0 - 5 0.999854 8.35244e-06 - 6 109.47 0.00087726 ----------------- Step 52000 ----- CPU = 145.1097 (sec) ---------------- -TotEng = -3361.1140 KinEng = 665.3404 Temp = 307.1669 -PotEng = -4026.4544 E_bond = 0.4558 E_angle = 4.4723 -E_dihed = 0.4941 E_impro = 0.0000 E_vdwl = 770.2828 -E_coul = 14875.5908 E_long = -19677.7502 Press = 815.8256 -Volume = 10609.5201 -SHAKE stats (type/ave/delta) on step 53000 - 2 1.09002 3.05303e-07 - 4 0.945021 0 - 5 1.00002 3.79137e-06 - 6 109.47 0.000371277 ----------------- Step 53000 ----- CPU = 148.1544 (sec) ---------------- -TotEng = -3343.3954 KinEng = 632.5038 Temp = 292.0072 -PotEng = -3975.8992 E_bond = 0.0451 E_angle = 3.6340 -E_dihed = 0.8550 E_impro = 0.0000 E_vdwl = 770.9170 -E_coul = 14930.3334 E_long = -19681.6837 Press = 597.1836 -Volume = 10928.5650 -SHAKE stats (type/ave/delta) on step 54000 - 2 1.08999 6.92803e-07 - 4 0.94499 0 - 5 0.999989 5.68474e-06 - 6 109.47 0.000482426 ----------------- Step 54000 ----- CPU = 151.1475 (sec) ---------------- -TotEng = -3352.9551 KinEng = 673.7749 Temp = 311.0608 -PotEng = -4026.7300 E_bond = 0.0848 E_angle = 4.1190 -E_dihed = 1.9986 E_impro = 0.0000 E_vdwl = 756.2076 -E_coul = 14888.8566 E_long = -19677.9966 Press = -156.5580 -Volume = 11014.1540 -SHAKE stats (type/ave/delta) on step 55000 - 2 1.09014 2.6851e-06 - 4 0.945122 0 - 5 1.00013 8.49848e-06 - 6 109.47 0.000741435 ----------------- Step 55000 ----- CPU = 154.0602 (sec) ---------------- -TotEng = -3357.3893 KinEng = 684.0642 Temp = 315.8110 -PotEng = -4041.4534 E_bond = 0.4871 E_angle = 3.7468 -E_dihed = 0.0439 E_impro = 0.0000 E_vdwl = 750.0611 -E_coul = 14882.0813 E_long = -19677.8737 Press = -363.1159 -Volume = 11019.5048 -SHAKE stats (type/ave/delta) on step 56000 - 2 1.08987 9.88148e-07 - 4 0.944883 0 - 5 0.999878 7.26611e-06 - 6 109.47 0.000591558 ----------------- Step 56000 ----- CPU = 156.9770 (sec) ---------------- -TotEng = -3418.2274 KinEng = 652.4630 Temp = 301.2218 -PotEng = -4070.6904 E_bond = 0.3461 E_angle = 1.2923 -E_dihed = 1.4222 E_impro = 0.0000 E_vdwl = 728.2763 -E_coul = 14877.1999 E_long = -19679.2272 Press = -1074.7490 -Volume = 11079.8409 -SHAKE stats (type/ave/delta) on step 57000 - 2 1.09012 2.19104e-06 - 4 0.945104 0 - 5 1.00011 6.22803e-06 - 6 109.47 0.000460739 ----------------- Step 57000 ----- CPU = 159.8947 (sec) ---------------- -TotEng = -3436.7177 KinEng = 642.7669 Temp = 296.7454 -PotEng = -4079.4846 E_bond = 0.1202 E_angle = 0.9438 -E_dihed = 0.2992 E_impro = 0.0000 E_vdwl = 766.5567 -E_coul = 14834.0714 E_long = -19681.4760 Press = -331.0330 -Volume = 10842.5593 -SHAKE stats (type/ave/delta) on step 58000 - 2 1.08995 3.06981e-06 - 4 0.94496 0 - 5 0.999959 9.09558e-06 - 6 109.47 0.000800179 ----------------- Step 58000 ----- CPU = 162.9656 (sec) ---------------- -TotEng = -3368.4332 KinEng = 638.6881 Temp = 294.8623 -PotEng = -4007.1213 E_bond = 0.1054 E_angle = 2.9950 -E_dihed = 1.2136 E_impro = 0.0000 E_vdwl = 752.6091 -E_coul = 14915.6547 E_long = -19679.6990 Press = 208.2454 -Volume = 10648.1435 -SHAKE stats (type/ave/delta) on step 59000 - 2 1.09001 9.80895e-07 - 4 0.945007 1.66533e-15 - 5 1.00001 9.17969e-06 - 6 109.47 0.000588588 ----------------- Step 59000 ----- CPU = 165.9965 (sec) ---------------- -TotEng = -3448.5414 KinEng = 620.2960 Temp = 286.3712 -PotEng = -4068.8373 E_bond = 0.2934 E_angle = 1.7096 -E_dihed = 0.0715 E_impro = 0.0000 E_vdwl = 774.2589 -E_coul = 14833.1108 E_long = -19678.2816 Press = -93.1884 -Volume = 10808.3630 -SHAKE stats (type/ave/delta) on step 60000 - 2 1.0901 3.53394e-07 - 4 0.945086 0 - 5 1.00009 5.60606e-06 - 6 109.47 0.000348753 ----------------- Step 60000 ----- CPU = 168.9335 (sec) ---------------- -TotEng = -3383.9519 KinEng = 626.2951 Temp = 289.1409 -PotEng = -4010.2471 E_bond = 0.1148 E_angle = 3.5210 -E_dihed = 1.6876 E_impro = 0.0000 E_vdwl = 756.3407 -E_coul = 14909.3413 E_long = -19681.2525 Press = -476.4276 -Volume = 11203.8238 -SHAKE stats (type/ave/delta) on step 61000 - 2 1.08999 4.48185e-06 - 4 0.94499 1.22125e-15 - 5 0.99999 1.11423e-05 - 6 109.47 0.000736546 ----------------- Step 61000 ----- CPU = 171.8627 (sec) ---------------- -TotEng = -3377.5650 KinEng = 632.9968 Temp = 292.2348 -PotEng = -4010.5618 E_bond = 0.5615 E_angle = 5.2303 -E_dihed = 0.2629 E_impro = 0.0000 E_vdwl = 763.5471 -E_coul = 14898.2297 E_long = -19678.3933 Press = -98.7099 -Volume = 10907.9733 -SHAKE stats (type/ave/delta) on step 62000 - 2 1.08987 1.97253e-06 - 4 0.944887 0 - 5 0.999881 1.48004e-05 - 6 109.47 0.00147741 ----------------- Step 62000 ----- CPU = 174.7914 (sec) ---------------- -TotEng = -3366.1105 KinEng = 660.6923 Temp = 305.0210 -PotEng = -4026.8028 E_bond = 0.5935 E_angle = 4.7017 -E_dihed = 1.1584 E_impro = 0.0000 E_vdwl = 785.0699 -E_coul = 14859.9622 E_long = -19678.2885 Press = 359.2835 -Volume = 11013.0058 -SHAKE stats (type/ave/delta) on step 63000 - 2 1.08991 3.09838e-06 - 4 0.944926 2.33147e-15 - 5 0.999923 1.63413e-05 - 6 109.47 0.000898167 ----------------- Step 63000 ----- CPU = 177.7319 (sec) ---------------- -TotEng = -3348.9272 KinEng = 662.4583 Temp = 305.8363 -PotEng = -4011.3854 E_bond = 0.0887 E_angle = 7.3033 -E_dihed = 0.1942 E_impro = 0.0000 E_vdwl = 717.9288 -E_coul = 14941.5093 E_long = -19678.4097 Press = -1113.4854 -Volume = 11300.6892 -SHAKE stats (type/ave/delta) on step 64000 - 2 1.09004 3.25163e-06 - 4 0.945033 0 - 5 1.00004 6.03591e-06 - 6 109.47 0.000438344 ----------------- Step 64000 ----- CPU = 180.6418 (sec) ---------------- -TotEng = -3353.3064 KinEng = 619.0558 Temp = 285.7987 -PotEng = -3972.3622 E_bond = 0.3831 E_angle = 4.5449 -E_dihed = 2.2061 E_impro = 0.0000 E_vdwl = 854.9882 -E_coul = 14845.0203 E_long = -19679.5048 Press = 1995.0736 -Volume = 10942.6646 -SHAKE stats (type/ave/delta) on step 65000 - 2 1.09004 1.91312e-07 - 4 0.945031 0 - 5 1.00003 3.90185e-06 - 6 109.47 0.000373418 ----------------- Step 65000 ----- CPU = 183.5995 (sec) ---------------- -TotEng = -3356.8472 KinEng = 648.8496 Temp = 299.5536 -PotEng = -4005.6968 E_bond = 0.3377 E_angle = 4.0560 -E_dihed = 0.3289 E_impro = 0.0000 E_vdwl = 645.4054 -E_coul = 15022.9356 E_long = -19678.7603 Press = -2539.1267 -Volume = 11255.0718 -SHAKE stats (type/ave/delta) on step 66000 - 2 1.08993 3.47528e-07 - 4 0.944936 0 - 5 0.999934 4.42791e-06 - 6 109.47 0.000526102 ----------------- Step 66000 ----- CPU = 186.4781 (sec) ---------------- -TotEng = -3319.7465 KinEng = 669.8440 Temp = 309.2460 -PotEng = -3989.5905 E_bond = 0.5369 E_angle = 4.8614 -E_dihed = 0.6778 E_impro = 0.0000 E_vdwl = 700.6951 -E_coul = 14980.3388 E_long = -19676.7006 Press = -1360.4024 -Volume = 11107.4911 -SHAKE stats (type/ave/delta) on step 67000 - 2 1.09004 6.89046e-07 - 4 0.945031 0 - 5 1.00003 8.18492e-06 - 6 109.47 0.000547323 ----------------- Step 67000 ----- CPU = 189.4377 (sec) ---------------- -TotEng = -3344.7422 KinEng = 642.2355 Temp = 296.5001 -PotEng = -3986.9777 E_bond = 1.6789 E_angle = 3.5742 -E_dihed = 0.6014 E_impro = 0.0000 E_vdwl = 739.5142 -E_coul = 14945.1863 E_long = -19677.5327 Press = -359.2487 -Volume = 10900.6123 -SHAKE stats (type/ave/delta) on step 68000 - 2 1.08994 7.21759e-07 - 4 0.94495 0 - 5 0.999947 5.0693e-06 - 6 109.47 0.000552288 ----------------- Step 68000 ----- CPU = 192.4911 (sec) ---------------- -TotEng = -3364.1454 KinEng = 660.4439 Temp = 304.9063 -PotEng = -4024.5893 E_bond = 0.2211 E_angle = 4.2246 -E_dihed = 0.3588 E_impro = 0.0000 E_vdwl = 770.5484 -E_coul = 14879.8620 E_long = -19679.8043 Press = 37.6207 -Volume = 11198.7088 -SHAKE stats (type/ave/delta) on step 69000 - 2 1.09015 2.10064e-07 - 4 0.945127 0 - 5 1.00013 3.63256e-06 - 6 109.47 0.000390281 ----------------- Step 69000 ----- CPU = 195.6779 (sec) ---------------- -TotEng = -3370.3579 KinEng = 633.7210 Temp = 292.5692 -PotEng = -4004.0789 E_bond = 0.5977 E_angle = 2.8673 -E_dihed = 1.3852 E_impro = 0.0000 E_vdwl = 778.4129 -E_coul = 14891.3995 E_long = -19678.7415 Press = 587.2081 -Volume = 10918.4819 -SHAKE stats (type/ave/delta) on step 70000 - 2 1.09003 2.44728e-07 - 4 0.945027 0 - 5 1.00003 3.86439e-06 - 6 109.47 0.000372428 ----------------- Step 70000 ----- CPU = 198.8007 (sec) ---------------- -TotEng = -3363.2180 KinEng = 642.0859 Temp = 296.4310 -PotEng = -4005.3040 E_bond = 0.0973 E_angle = 5.9860 -E_dihed = 3.4479 E_impro = 0.0000 E_vdwl = 767.4301 -E_coul = 14894.4859 E_long = -19676.7511 Press = 227.0095 -Volume = 10768.9279 -SHAKE stats (type/ave/delta) on step 71000 - 2 1.09017 2.01374e-06 - 4 0.945147 0 - 5 1.00016 3.81472e-06 - 6 109.47 0.000399523 ----------------- Step 71000 ----- CPU = 201.8970 (sec) ---------------- -TotEng = -3396.0092 KinEng = 659.3112 Temp = 304.3834 -PotEng = -4055.3204 E_bond = 0.3167 E_angle = 5.2745 -E_dihed = 1.3582 E_impro = 0.0000 E_vdwl = 779.5043 -E_coul = 14836.9217 E_long = -19678.6958 Press = 144.7705 -Volume = 10937.0011 -SHAKE stats (type/ave/delta) on step 72000 - 2 1.08992 6.39509e-07 - 4 0.944934 0 - 5 0.999931 4.17067e-06 - 6 109.47 0.000404307 ----------------- Step 72000 ----- CPU = 204.9642 (sec) ---------------- -TotEng = -3333.0654 KinEng = 654.0942 Temp = 301.9748 -PotEng = -3987.1596 E_bond = 0.2011 E_angle = 2.9060 -E_dihed = 0.8802 E_impro = 0.0000 E_vdwl = 790.8248 -E_coul = 14893.6691 E_long = -19675.6408 Press = 743.7649 -Volume = 10925.5779 -SHAKE stats (type/ave/delta) on step 73000 - 2 1.08993 3.06826e-07 - 4 0.944942 0 - 5 0.999939 4.73178e-06 - 6 109.47 0.000403197 ----------------- Step 73000 ----- CPU = 208.0884 (sec) ---------------- -TotEng = -3439.7143 KinEng = 650.1938 Temp = 300.1742 -PotEng = -4089.9081 E_bond = 0.3327 E_angle = 3.5105 -E_dihed = 0.9058 E_impro = 0.0000 E_vdwl = 810.7853 -E_coul = 14775.4252 E_long = -19680.8677 Press = 544.8166 -Volume = 10686.4469 -SHAKE stats (type/ave/delta) on step 74000 - 2 1.08987 1.59551e-07 - 4 0.944889 0 - 5 0.999883 3.79878e-06 - 6 109.47 0.000372543 ----------------- Step 74000 ----- CPU = 211.2409 (sec) ---------------- -TotEng = -3425.7317 KinEng = 649.5288 Temp = 299.8671 -PotEng = -4075.2604 E_bond = 0.3535 E_angle = 7.4789 -E_dihed = 0.2312 E_impro = 0.0000 E_vdwl = 810.1909 -E_coul = 14786.0526 E_long = -19679.5676 Press = 848.4506 -Volume = 10621.8082 -SHAKE stats (type/ave/delta) on step 75000 - 2 1.08992 3.81983e-06 - 4 0.944928 0 - 5 0.999925 8.58495e-06 - 6 109.47 0.000927398 ----------------- Step 75000 ----- CPU = 214.3744 (sec) ---------------- -TotEng = -3335.4314 KinEng = 655.6464 Temp = 302.6914 -PotEng = -3991.0778 E_bond = 1.3033 E_angle = 2.6595 -E_dihed = 3.1758 E_impro = 0.0000 E_vdwl = 764.1239 -E_coul = 14919.5029 E_long = -19681.8432 Press = 35.7110 -Volume = 11091.0593 -SHAKE stats (type/ave/delta) on step 76000 - 2 1.09005 1.16782e-06 - 4 0.945041 0 - 5 1.00004 6.28378e-06 - 6 109.47 0.000591559 ----------------- Step 76000 ----- CPU = 217.4746 (sec) ---------------- -TotEng = -3375.1952 KinEng = 671.8850 Temp = 310.1883 -PotEng = -4047.0802 E_bond = 0.4226 E_angle = 5.0698 -E_dihed = 0.6315 E_impro = 0.0000 E_vdwl = 749.8800 -E_coul = 14875.3225 E_long = -19678.4065 Press = -832.6904 -Volume = 11029.9917 -SHAKE stats (type/ave/delta) on step 77000 - 2 1.09003 3.56229e-06 - 4 0.945026 0 - 5 1.00003 1.07537e-05 - 6 109.47 0.000809768 ----------------- Step 77000 ----- CPU = 220.5482 (sec) ---------------- -TotEng = -3313.0722 KinEng = 689.7413 Temp = 318.4320 -PotEng = -4002.8136 E_bond = 0.0166 E_angle = 4.2280 -E_dihed = 0.5474 E_impro = 0.0000 E_vdwl = 729.3328 -E_coul = 14943.9966 E_long = -19680.9351 Press = -547.0545 -Volume = 11056.3699 -SHAKE stats (type/ave/delta) on step 78000 - 2 1.09001 3.23664e-06 - 4 0.94501 0 - 5 1.00001 6.57715e-06 - 6 109.47 0.000569162 ----------------- Step 78000 ----- CPU = 223.6490 (sec) ---------------- -TotEng = -3327.4938 KinEng = 679.1101 Temp = 313.5239 -PotEng = -4006.6040 E_bond = 0.0713 E_angle = 2.9595 -E_dihed = 0.4261 E_impro = 0.0000 E_vdwl = 729.7803 -E_coul = 14939.0188 E_long = -19678.8599 Press = -830.8195 -Volume = 11200.4503 -SHAKE stats (type/ave/delta) on step 79000 - 2 1.0901 1.05902e-06 - 4 0.945089 0 - 5 1.00009 1.39591e-05 - 6 109.47 0.000865289 ----------------- Step 79000 ----- CPU = 226.7268 (sec) ---------------- -TotEng = -3372.0899 KinEng = 660.9826 Temp = 305.1550 -PotEng = -4033.0725 E_bond = 0.1391 E_angle = 7.0922 -E_dihed = 1.1883 E_impro = 0.0000 E_vdwl = 786.7583 -E_coul = 14851.7000 E_long = -19679.9504 Press = 901.5281 -Volume = 10694.1932 -SHAKE stats (type/ave/delta) on step 80000 - 2 1.09 3.71654e-07 - 4 0.945001 0 - 5 1 4.7633e-06 - 6 109.47 0.00047909 ----------------- Step 80000 ----- CPU = 229.7647 (sec) ---------------- -TotEng = -3416.4359 KinEng = 631.4332 Temp = 291.5129 -PotEng = -4047.8691 E_bond = 0.3253 E_angle = 5.1730 -E_dihed = 3.0343 E_impro = 0.0000 E_vdwl = 789.9565 -E_coul = 14832.7447 E_long = -19679.1029 Press = 159.5114 -Volume = 10967.2255 -SHAKE stats (type/ave/delta) on step 81000 - 2 1.08986 1.92921e-06 - 4 0.944881 0 - 5 0.999875 5.49974e-06 - 6 109.47 0.000552069 ----------------- Step 81000 ----- CPU = 232.7683 (sec) ---------------- -TotEng = -3347.1026 KinEng = 654.5416 Temp = 302.1814 -PotEng = -4001.6442 E_bond = 0.9912 E_angle = 4.0317 -E_dihed = 0.7464 E_impro = 0.0000 E_vdwl = 780.4591 -E_coul = 14892.1285 E_long = -19680.0011 Press = -11.5548 -Volume = 11179.6093 -SHAKE stats (type/ave/delta) on step 82000 - 2 1.08993 2.79832e-06 - 4 0.944939 0 - 5 0.999936 1.22851e-05 - 6 109.47 0.000986247 ----------------- Step 82000 ----- CPU = 235.7572 (sec) ---------------- -TotEng = -3329.6827 KinEng = 679.7888 Temp = 313.8373 -PotEng = -4009.4716 E_bond = 0.3019 E_angle = 2.7053 -E_dihed = 0.5390 E_impro = 0.0000 E_vdwl = 772.2841 -E_coul = 14893.9951 E_long = -19679.2969 Press = 305.5694 -Volume = 10946.0359 -SHAKE stats (type/ave/delta) on step 83000 - 2 1.08989 1.57291e-06 - 4 0.944902 0 - 5 0.999898 8.75851e-06 - 6 109.47 0.000667642 ----------------- Step 83000 ----- CPU = 238.7747 (sec) ---------------- -TotEng = -3443.8952 KinEng = 630.8670 Temp = 291.2516 -PotEng = -4074.7622 E_bond = 2.2261 E_angle = 2.2923 -E_dihed = 1.2968 E_impro = 0.0000 E_vdwl = 769.0550 -E_coul = 14831.4506 E_long = -19681.0829 Press = -433.1403 -Volume = 10988.3793 -SHAKE stats (type/ave/delta) on step 84000 - 2 1.09006 6.06198e-07 - 4 0.945049 0 - 5 1.00005 4.49178e-06 - 6 109.47 0.000441934 ----------------- Step 84000 ----- CPU = 241.8343 (sec) ---------------- -TotEng = -3318.8799 KinEng = 640.7312 Temp = 295.8056 -PotEng = -3959.6111 E_bond = 0.0463 E_angle = 4.6734 -E_dihed = 1.7195 E_impro = 0.0000 E_vdwl = 708.5928 -E_coul = 15003.9089 E_long = -19678.5521 Press = -180.6424 -Volume = 10805.4578 -SHAKE stats (type/ave/delta) on step 85000 - 2 1.09003 9.89465e-07 - 4 0.945024 0 - 5 1.00003 1.18475e-05 - 6 109.47 0.000665894 ----------------- Step 85000 ----- CPU = 244.8560 (sec) ---------------- -TotEng = -3324.8249 KinEng = 650.8993 Temp = 300.4999 -PotEng = -3975.7243 E_bond = 0.0711 E_angle = 2.4652 -E_dihed = 0.2260 E_impro = 0.0000 E_vdwl = 715.4945 -E_coul = 14983.0746 E_long = -19677.0556 Press = -774.7945 -Volume = 11070.6600 -SHAKE stats (type/ave/delta) on step 86000 - 2 1.09005 1.80712e-06 - 4 0.945045 0 - 5 1.00005 8.41261e-06 - 6 109.47 0.000635339 ----------------- Step 86000 ----- CPU = 247.8130 (sec) ---------------- -TotEng = -3382.7083 KinEng = 654.6003 Temp = 302.2085 -PotEng = -4037.3087 E_bond = 0.3105 E_angle = 2.2122 -E_dihed = 0.4363 E_impro = 0.0000 E_vdwl = 726.2105 -E_coul = 14911.6063 E_long = -19678.0845 Press = -851.6932 -Volume = 10959.7631 -SHAKE stats (type/ave/delta) on step 87000 - 2 1.08992 2.23588e-06 - 4 0.944928 0 - 5 0.999926 1.13892e-05 - 6 109.47 0.00121587 ----------------- Step 87000 ----- CPU = 250.7565 (sec) ---------------- -TotEng = -3418.1243 KinEng = 649.3786 Temp = 299.7978 -PotEng = -4067.5028 E_bond = 0.3286 E_angle = 2.6234 -E_dihed = 2.1268 E_impro = 0.0000 E_vdwl = 799.2231 -E_coul = 14805.3578 E_long = -19677.1624 Press = 157.1942 -Volume = 11085.9007 -SHAKE stats (type/ave/delta) on step 88000 - 2 1.09005 3.98154e-06 - 4 0.945041 0 - 5 1.00005 9.96635e-06 - 6 109.47 0.000991843 ----------------- Step 88000 ----- CPU = 253.7826 (sec) ---------------- -TotEng = -3370.5905 KinEng = 643.0476 Temp = 296.8750 -PotEng = -4013.6380 E_bond = 0.1068 E_angle = 2.4880 -E_dihed = 0.3408 E_impro = 0.0000 E_vdwl = 710.5301 -E_coul = 14952.1528 E_long = -19679.2566 Press = -988.6690 -Volume = 11016.0790 -SHAKE stats (type/ave/delta) on step 89000 - 2 1.09011 1.11038e-06 - 4 0.945092 0 - 5 1.0001 4.8048e-06 - 6 109.47 0.000489517 ----------------- Step 89000 ----- CPU = 256.8258 (sec) ---------------- -TotEng = -3302.1876 KinEng = 709.8284 Temp = 327.7056 -PotEng = -4012.0160 E_bond = 0.9365 E_angle = 2.8769 -E_dihed = 0.1861 E_impro = 0.0000 E_vdwl = 739.6039 -E_coul = 14922.6844 E_long = -19678.3039 Press = -223.5914 -Volume = 10763.8434 -SHAKE stats (type/ave/delta) on step 90000 - 2 1.09002 1.89812e-06 - 4 0.945017 0 - 5 1.00002 9.78569e-06 - 6 109.47 0.000775207 ----------------- Step 90000 ----- CPU = 259.7494 (sec) ---------------- -TotEng = -3328.6386 KinEng = 651.6756 Temp = 300.8582 -PotEng = -3980.3142 E_bond = 1.2369 E_angle = 5.4758 -E_dihed = 1.0874 E_impro = 0.0000 E_vdwl = 741.1274 -E_coul = 14949.8713 E_long = -19679.1130 Press = -474.6910 -Volume = 11173.9158 -SHAKE stats (type/ave/delta) on step 91000 - 2 1.08999 1.652e-06 - 4 0.944988 0 - 5 0.999988 5.22439e-06 - 6 109.47 0.000490139 ----------------- Step 91000 ----- CPU = 262.6958 (sec) ---------------- -TotEng = -3429.9826 KinEng = 610.7874 Temp = 281.9814 -PotEng = -4040.7700 E_bond = 0.3281 E_angle = 2.0697 -E_dihed = 0.5012 E_impro = 0.0000 E_vdwl = 745.4361 -E_coul = 14891.3524 E_long = -19680.4575 Press = -290.0401 -Volume = 10822.7783 -SHAKE stats (type/ave/delta) on step 92000 - 2 1.08992 3.77102e-06 - 4 0.944935 0 - 5 0.999931 9.68531e-06 - 6 109.47 0.00084647 ----------------- Step 92000 ----- CPU = 265.6517 (sec) ---------------- -TotEng = -3382.1581 KinEng = 644.7492 Temp = 297.6606 -PotEng = -4026.9073 E_bond = 1.0238 E_angle = 5.8733 -E_dihed = 2.7375 E_impro = 0.0000 E_vdwl = 753.6762 -E_coul = 14886.5722 E_long = -19676.7902 Press = -604.9844 -Volume = 11019.5662 -SHAKE stats (type/ave/delta) on step 93000 - 2 1.09 1.3473e-06 - 4 0.945001 0 - 5 1 7.71025e-06 - 6 109.47 0.000644922 ----------------- Step 93000 ----- CPU = 268.5894 (sec) ---------------- -TotEng = -3420.7784 KinEng = 661.9272 Temp = 305.5911 -PotEng = -4082.7056 E_bond = 0.9045 E_angle = 4.1315 -E_dihed = 1.0381 E_impro = 0.0000 E_vdwl = 829.2145 -E_coul = 14762.1199 E_long = -19680.1141 Press = 940.5116 -Volume = 11016.8081 -SHAKE stats (type/ave/delta) on step 94000 - 2 1.09002 1.79815e-06 - 4 0.945018 0 - 5 1.00002 5.33201e-06 - 6 109.47 0.000476968 ----------------- Step 94000 ----- CPU = 271.5746 (sec) ---------------- -TotEng = -3412.5170 KinEng = 647.4332 Temp = 298.8997 -PotEng = -4059.9501 E_bond = 0.1945 E_angle = 2.7228 -E_dihed = 0.2839 E_impro = 0.0000 E_vdwl = 810.0743 -E_coul = 14804.4551 E_long = -19677.6808 Press = 365.7137 -Volume = 11098.6935 -SHAKE stats (type/ave/delta) on step 95000 - 2 1.08993 1.01037e-06 - 4 0.944943 0 - 5 0.999941 4.12993e-06 - 6 109.47 0.000378564 ----------------- Step 95000 ----- CPU = 274.4468 (sec) ---------------- -TotEng = -3354.4992 KinEng = 636.4184 Temp = 293.8145 -PotEng = -3990.9176 E_bond = 0.2295 E_angle = 4.3092 -E_dihed = 0.6261 E_impro = 0.0000 E_vdwl = 759.3081 -E_coul = 14922.1164 E_long = -19677.5069 Press = 23.1500 -Volume = 11102.5199 -SHAKE stats (type/ave/delta) on step 96000 - 2 1.09008 1.01167e-06 - 4 0.945072 0 - 5 1.00008 4.93322e-06 - 6 109.47 0.000440272 ----------------- Step 96000 ----- CPU = 277.3217 (sec) ---------------- -TotEng = -3348.4792 KinEng = 676.0427 Temp = 312.1078 -PotEng = -4024.5219 E_bond = 0.8585 E_angle = 3.5835 -E_dihed = 0.7186 E_impro = 0.0000 E_vdwl = 773.0317 -E_coul = 14875.7395 E_long = -19678.4538 Press = 445.7100 -Volume = 10791.7290 -SHAKE stats (type/ave/delta) on step 97000 - 2 1.08998 1.05054e-07 - 4 0.944982 0 - 5 0.999982 3.66225e-06 - 6 109.47 0.000401338 ----------------- Step 97000 ----- CPU = 280.1605 (sec) ---------------- -TotEng = -3328.8212 KinEng = 639.7520 Temp = 295.3535 -PotEng = -3968.5732 E_bond = 0.8510 E_angle = 3.2067 -E_dihed = 0.7074 E_impro = 0.0000 E_vdwl = 751.0631 -E_coul = 14957.3239 E_long = -19681.7253 Press = 161.0313 -Volume = 11027.0073 -SHAKE stats (type/ave/delta) on step 98000 - 2 1.08994 1.67952e-07 - 4 0.944946 0 - 5 0.999943 3.78697e-06 - 6 109.47 0.00041778 ----------------- Step 98000 ----- CPU = 283.0201 (sec) ---------------- -TotEng = -3415.9242 KinEng = 615.4725 Temp = 284.1444 -PotEng = -4031.3966 E_bond = 0.0212 E_angle = 2.5029 -E_dihed = 0.3566 E_impro = 0.0000 E_vdwl = 750.4847 -E_coul = 14892.0053 E_long = -19676.7674 Press = -688.2221 -Volume = 11028.7906 -SHAKE stats (type/ave/delta) on step 99000 - 2 1.09006 1.3602e-06 - 4 0.94505 0 - 5 1.00005 1.05938e-05 - 6 109.47 0.000925092 ----------------- Step 99000 ----- CPU = 285.6842 (sec) ---------------- -TotEng = -3375.8433 KinEng = 622.1832 Temp = 287.2425 -PotEng = -3998.0265 E_bond = 0.2948 E_angle = 3.5949 -E_dihed = 0.8847 E_impro = 0.0000 E_vdwl = 717.8269 -E_coul = 14957.5577 E_long = -19678.1854 Press = -561.1277 -Volume = 10878.7141 -SHAKE stats (type/ave/delta) on step 100000 - 2 1.08996 2.69869e-06 - 4 0.944969 0 - 5 0.999967 6.19999e-06 - 6 109.47 0.000807005 ----------------- Step 100000 ----- CPU = 288.3450 (sec) ---------------- -TotEng = -3407.8985 KinEng = 653.2829 Temp = 301.6003 -PotEng = -4061.1814 E_bond = 0.5919 E_angle = 1.3075 -E_dihed = 0.4663 E_impro = 0.0000 E_vdwl = 797.0183 -E_coul = 14817.1160 E_long = -19677.6815 Press = -42.8806 -Volume = 11094.0219 -Loop time of 288.345 on 8 procs for 100000 steps with 1090 atoms - -Pair time (%) = 132.56 (45.9726) -Bond time (%) = 0.371695 (0.128906) -Kspce time (%) = 56.8942 (19.7313) -Neigh time (%) = 19.3274 (6.70287) -Comm time (%) = 29.0317 (10.0684) -Outpt time (%) = 0.005382 (0.00186651) -Other time (%) = 50.1551 (17.3941) - -FFT time (% of Kspce) = 10.4211 (18.3166) -FFT Gflps 3d (1d only) = 5.26221 34.9488 - -Nlocal: 136.25 ave 149 max 128 min -Histogram: 3 0 1 1 0 0 1 0 1 1 -Nghost: 4108.62 ave 4165 max 4069 min -Histogram: 2 1 0 2 0 1 0 0 1 1 -Neighs: 48338.6 ave 54228 max 42652 min -Histogram: 1 1 1 0 0 1 2 1 0 1 - -Total # of neighbors = 386709 -Ave neighs/atom = 354.779 -Ave special neighs/atom = 2.05872 -Neighbor list builds = 8245 -Dangerous builds = 1259 -reset_timestep 0 - - -variable dlambda equal -1.0 -variable minusdl equal 1.0 -variable dq1 equal 0.145*v_dlambda+0.180*v_dlambda -variable dq2 equal 0.180*v_dlambda -variable dq3 equal -0.060*v_dlambda -variable dq4 equal 0.040*v_dlambda-0.060*v_dlambda -variable dq5 equal -0.683*v_dlambda -variable dq6 equal 0.418*v_dlambda - -compute cFEP all fep ${temp} pair lj/cut/coul/long/soft lambda 2*3 7*8 v_minusdl pair lj/cut/coul/long/soft lambda 3 4 v_minusdl pair lj/cut/coul/long/soft lambda 4 6 v_dlambda pair lj/cut/coul/long/soft lambda 5*6 7*8 v_dlambda atom charge 1 v_dq1 atom charge 2 v_dq2 atom charge 3 v_dq3 atom charge 4 v_dq4 atom charge 5 v_dq5 atom charge 6 v_dq6 -compute cFEP all fep 300 pair lj/cut/coul/long/soft lambda 2*3 7*8 v_minusdl pair lj/cut/coul/long/soft lambda 3 4 v_minusdl pair lj/cut/coul/long/soft lambda 4 6 v_dlambda pair lj/cut/coul/long/soft lambda 5*6 7*8 v_dlambda atom charge 1 v_dq1 atom charge 2 v_dq2 atom charge 3 v_dq3 atom charge 4 v_dq4 atom charge 5 v_dq5 atom charge 6 v_dq6 - -fix fFEP all ave/time 1 1 100 c_cFEP[1] c_cFEP[2] file bar10.lmp - -# compute cRDF all rdf 100 1 1 -# fix fRDF all ave/time 20 100 ${nsteps} c_cRDF file rdf.lammps mode vector - -# compute cMSD all msd -# fix fMSD all ave/time 1 1 ${ndump} c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps - -dump dCONF all custom ${ndump} dump.lammpstrj id mol type element x y z ix iy iz -dump dCONF all custom 5000 dump.lammpstrj id mol type element x y z ix iy iz -dump_modify dCONF element C C H H O H H O - -# restart ${nrestart} restart.*.lmp - -run ${nsteps} -run 500000 -PPPM initialization ... - G vector (1/distance) = 0.267182 - grid = 12 12 12 - stencil order = 5 - estimated absolute RMS force accuracy = 0.0263733 - estimated relative force accuracy = 7.94223e-05 - using double precision FFTs - 3d grid and FFT values/proc = 2197 288 -FEP settings ... - temperature = 300.000000 - tail no - lj/cut/coul/long/soft lambda 2-3 7-8 - lj/cut/coul/long/soft lambda 3-3 4-4 - lj/cut/coul/long/soft lambda 4-4 6-6 - lj/cut/coul/long/soft lambda 5-6 7-8 - 1-1 charge - 2-2 charge - 3-3 charge - 4-4 charge - 5-5 charge - 6-6 charge -SHAKE stats (type/ave/delta) on step 0 - 2 1.08996 2.69869e-06 - 4 0.944969 0 - 5 0.999967 6.19999e-06 - 6 109.47 0.000807005 -Memory usage per processor = 10.7327 Mbytes ----------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- -TotEng = -3407.5113 KinEng = 653.2829 Temp = 301.6003 -PotEng = -4060.7942 E_bond = 0.5919 E_angle = 1.3075 -E_dihed = 0.4663 E_impro = 0.0000 E_vdwl = 797.0183 -E_coul = 14597.1521 E_long = -19457.3304 Press = -46.0787 -Volume = 11094.0219 -SHAKE stats (type/ave/delta) on step 1000 - 2 1.08991 2.86034e-06 - 4 0.944923 0 - 5 0.99992 5.27508e-06 - 6 109.47 0.000727396 ----------------- Step 1000 ----- CPU = 2.5025 (sec) ---------------- -TotEng = -3318.9244 KinEng = 642.0233 Temp = 296.4021 -PotEng = -3960.9477 E_bond = 0.2731 E_angle = 3.5021 -E_dihed = 0.0483 E_impro = 0.0000 E_vdwl = 779.1123 -E_coul = 14713.8064 E_long = -19457.6900 Press = 889.8975 -Volume = 10997.4875 -SHAKE stats (type/ave/delta) on step 2000 - 2 1.08996 4.43431e-08 - 4 0.944966 0 - 5 0.999964 4.07137e-06 - 6 109.47 0.000378421 ----------------- Step 2000 ----- CPU = 5.0189 (sec) ---------------- -TotEng = -3406.6187 KinEng = 633.0691 Temp = 292.2682 -PotEng = -4039.6877 E_bond = 0.5340 E_angle = 2.0809 -E_dihed = 1.2988 E_impro = 0.0000 E_vdwl = 725.6150 -E_coul = 14686.8452 E_long = -19456.0616 Press = -1154.9849 -Volume = 10930.8493 -SHAKE stats (type/ave/delta) on step 3000 - 2 1.08985 8.07375e-07 - 4 0.944872 0 - 5 0.999865 4.82875e-06 - 6 109.47 0.000417307 ----------------- Step 3000 ----- CPU = 7.5118 (sec) ---------------- -TotEng = -3417.8095 KinEng = 615.9509 Temp = 284.3653 -PotEng = -4033.7603 E_bond = 0.3690 E_angle = 2.4896 -E_dihed = 0.1996 E_impro = 0.0000 E_vdwl = 789.3834 -E_coul = 14630.7433 E_long = -19456.9452 Press = -299.2154 -Volume = 11192.0050 -SHAKE stats (type/ave/delta) on step 4000 - 2 1.08997 4.01996e-07 - 4 0.944971 0 - 5 0.99997 5.46017e-06 - 6 109.47 0.000472908 ----------------- Step 4000 ----- CPU = 10.0685 (sec) ---------------- -TotEng = -3315.9587 KinEng = 687.1923 Temp = 317.2552 -PotEng = -4003.1510 E_bond = 0.7548 E_angle = 3.7963 -E_dihed = 1.9326 E_impro = 0.0000 E_vdwl = 789.5297 -E_coul = 14656.1580 E_long = -19455.3224 Press = 886.9940 -Volume = 10885.2231 -SHAKE stats (type/ave/delta) on step 5000 - 2 1.09005 2.35102e-07 - 4 0.945039 0 - 5 1.00004 4.94195e-06 - 6 109.47 0.000468196 ----------------- Step 5000 ----- CPU = 12.6148 (sec) ---------------- -TotEng = -3368.8098 KinEng = 642.7022 Temp = 296.7155 -PotEng = -4011.5120 E_bond = 0.2283 E_angle = 2.4538 -E_dihed = 0.7299 E_impro = 0.0000 E_vdwl = 735.4340 -E_coul = 14710.3111 E_long = -19460.6690 Press = -349.7898 -Volume = 10788.7886 -SHAKE stats (type/ave/delta) on step 6000 - 2 1.09001 9.37939e-07 - 4 0.945012 0 - 5 1.00001 4.32904e-06 - 6 109.47 0.000493244 ----------------- Step 6000 ----- CPU = 15.2085 (sec) ---------------- -TotEng = -3451.4131 KinEng = 638.6037 Temp = 294.8234 -PotEng = -4090.0168 E_bond = 1.3692 E_angle = 4.1702 -E_dihed = 0.2448 E_impro = 0.0000 E_vdwl = 772.1334 -E_coul = 14590.5309 E_long = -19458.4653 Press = -584.2322 -Volume = 10954.6249 -SHAKE stats (type/ave/delta) on step 7000 - 2 1.08991 1.83687e-06 - 4 0.944922 0 - 5 0.999918 8.36035e-06 - 6 109.47 0.000516186 ----------------- Step 7000 ----- CPU = 17.7916 (sec) ---------------- -TotEng = -3376.1023 KinEng = 639.3765 Temp = 295.1801 -PotEng = -4015.4789 E_bond = 0.2985 E_angle = 4.1197 -E_dihed = 0.8725 E_impro = 0.0000 E_vdwl = 793.7104 -E_coul = 14643.4914 E_long = -19457.9712 Press = 383.3434 -Volume = 11110.5967 -SHAKE stats (type/ave/delta) on step 8000 - 2 1.09002 4.36628e-06 - 4 0.945019 0 - 5 1.00002 1.24097e-05 - 6 109.47 0.00156843 ----------------- Step 8000 ----- CPU = 20.6105 (sec) ---------------- -TotEng = -3396.4642 KinEng = 658.1756 Temp = 303.8591 -PotEng = -4054.6399 E_bond = 0.4159 E_angle = 3.2277 -E_dihed = 0.6385 E_impro = 0.0000 E_vdwl = 732.2328 -E_coul = 14668.7169 E_long = -19459.8718 Press = -853.0950 -Volume = 10848.6232 -SHAKE stats (type/ave/delta) on step 9000 - 2 1.09004 3.76703e-07 - 4 0.945033 0 - 5 1.00004 4.42284e-06 - 6 109.47 0.000463924 ----------------- Step 9000 ----- CPU = 23.3869 (sec) ---------------- -TotEng = -3405.4257 KinEng = 658.1784 Temp = 303.8604 -PotEng = -4063.6041 E_bond = 0.2683 E_angle = 4.5446 -E_dihed = 1.3993 E_impro = 0.0000 E_vdwl = 769.2478 -E_coul = 14621.1022 E_long = -19460.1663 Press = 531.0024 -Volume = 10555.4218 -SHAKE stats (type/ave/delta) on step 10000 - 2 1.09002 7.32086e-07 - 4 0.945018 0 - 5 1.00002 5.22938e-06 - 6 109.47 0.000484547 ----------------- Step 10000 ----- CPU = 26.2266 (sec) ---------------- -TotEng = -3304.6518 KinEng = 636.5059 Temp = 293.8549 -PotEng = -3941.1577 E_bond = 1.0165 E_angle = 2.1563 -E_dihed = 0.4514 E_impro = 0.0000 E_vdwl = 749.2879 -E_coul = 14762.4681 E_long = -19456.5380 Press = -255.3020 -Volume = 11296.1924 -SHAKE stats (type/ave/delta) on step 11000 - 2 1.09005 7.39059e-06 - 4 0.945043 0 - 5 1.00005 1.07999e-05 - 6 109.47 0.00129422 ----------------- Step 11000 ----- CPU = 28.9520 (sec) ---------------- -TotEng = -3368.3580 KinEng = 634.6226 Temp = 292.9854 -PotEng = -4002.9806 E_bond = 0.1065 E_angle = 2.6623 -E_dihed = 2.8316 E_impro = 0.0000 E_vdwl = 723.8381 -E_coul = 14725.2279 E_long = -19457.6470 Press = -804.9535 -Volume = 11163.4213 -SHAKE stats (type/ave/delta) on step 12000 - 2 1.09011 2.59958e-06 - 4 0.945099 0 - 5 1.00011 9.08006e-06 - 6 109.47 0.000664601 ----------------- Step 12000 ----- CPU = 31.7106 (sec) ---------------- -TotEng = -3431.7311 KinEng = 647.9695 Temp = 299.1473 -PotEng = -4079.7006 E_bond = 0.0273 E_angle = 1.9433 -E_dihed = 1.8367 E_impro = 0.0000 E_vdwl = 788.9009 -E_coul = 14587.4785 E_long = -19459.8873 Press = 28.1376 -Volume = 10980.8138 -SHAKE stats (type/ave/delta) on step 13000 - 2 1.09 1.83421e-06 - 4 0.944997 0 - 5 0.999997 8.18028e-06 - 6 109.47 0.000775306 ----------------- Step 13000 ----- CPU = 34.4953 (sec) ---------------- -TotEng = -3387.7585 KinEng = 658.0676 Temp = 303.8092 -PotEng = -4045.8261 E_bond = 0.2250 E_angle = 3.6494 -E_dihed = 1.0396 E_impro = 0.0000 E_vdwl = 743.6230 -E_coul = 14668.0665 E_long = -19462.4296 Press = -382.7643 -Volume = 10730.4027 -SHAKE stats (type/ave/delta) on step 14000 - 2 1.08985 1.77394e-07 - 4 0.944873 0 - 5 0.999867 4.49842e-06 - 6 109.47 0.000362089 ----------------- Step 14000 ----- CPU = 37.2845 (sec) ---------------- -TotEng = -3354.6105 KinEng = 678.4798 Temp = 313.2329 -PotEng = -4033.0903 E_bond = 1.4436 E_angle = 3.6907 -E_dihed = 0.0652 E_impro = 0.0000 E_vdwl = 800.9310 -E_coul = 14622.2069 E_long = -19461.4278 Press = 499.2205 -Volume = 10981.1511 -SHAKE stats (type/ave/delta) on step 15000 - 2 1.08996 8.43306e-07 - 4 0.944969 0 - 5 0.999968 4.46159e-06 - 6 109.47 0.000390196 ----------------- Step 15000 ----- CPU = 40.1189 (sec) ---------------- -TotEng = -3335.1763 KinEng = 641.2657 Temp = 296.0523 -PotEng = -3976.4420 E_bond = 0.4430 E_angle = 3.6310 -E_dihed = 1.2825 E_impro = 0.0000 E_vdwl = 758.7197 -E_coul = 14716.9384 E_long = -19457.4566 Press = 149.4820 -Volume = 11056.6272 -SHAKE stats (type/ave/delta) on step 16000 - 2 1.08994 2.59424e-06 - 4 0.944953 0 - 5 0.999948 6.368e-06 - 6 109.47 0.000443174 ----------------- Step 16000 ----- CPU = 42.9367 (sec) ---------------- -TotEng = -3348.5365 KinEng = 645.7195 Temp = 298.1085 -PotEng = -3994.2560 E_bond = 1.0574 E_angle = 5.3601 -E_dihed = 0.3283 E_impro = 0.0000 E_vdwl = 712.9934 -E_coul = 14742.8813 E_long = -19456.8765 Press = -971.6709 -Volume = 11031.0894 -SHAKE stats (type/ave/delta) on step 17000 - 2 1.08992 1.3692e-06 - 4 0.944928 0 - 5 0.999925 5.49742e-06 - 6 109.47 0.000432455 ----------------- Step 17000 ----- CPU = 45.6226 (sec) ---------------- -TotEng = -3356.9063 KinEng = 651.5455 Temp = 300.7982 -PotEng = -4008.4518 E_bond = 0.0111 E_angle = 3.7515 -E_dihed = 1.3631 E_impro = 0.0000 E_vdwl = 769.2681 -E_coul = 14675.8479 E_long = -19458.6935 Press = 156.0789 -Volume = 10978.2236 -SHAKE stats (type/ave/delta) on step 18000 - 2 1.08997 1.10148e-06 - 4 0.944976 0 - 5 0.999974 6.53282e-06 - 6 109.47 0.000616405 ----------------- Step 18000 ----- CPU = 48.3258 (sec) ---------------- -TotEng = -3468.6444 KinEng = 613.0648 Temp = 283.0329 -PotEng = -4081.7092 E_bond = 0.2618 E_angle = 5.3484 -E_dihed = 0.3582 E_impro = 0.0000 E_vdwl = 770.3022 -E_coul = 14601.1964 E_long = -19459.1762 Press = -95.2168 -Volume = 10755.8585 -SHAKE stats (type/ave/delta) on step 19000 - 2 1.09003 5.11003e-06 - 4 0.94503 0 - 5 1.00003 1.36426e-05 - 6 109.47 0.00101638 ----------------- Step 19000 ----- CPU = 51.1740 (sec) ---------------- -TotEng = -3343.3280 KinEng = 686.3657 Temp = 316.8736 -PotEng = -4029.6936 E_bond = 0.8336 E_angle = 4.5757 -E_dihed = 0.1716 E_impro = 0.0000 E_vdwl = 803.4159 -E_coul = 14619.6202 E_long = -19458.3107 Press = 574.2245 -Volume = 10972.2012 -SHAKE stats (type/ave/delta) on step 20000 - 2 1.0901 2.58693e-06 - 4 0.945083 0 - 5 1.00009 1.01775e-05 - 6 109.47 0.000815342 ----------------- Step 20000 ----- CPU = 53.8900 (sec) ---------------- -TotEng = -3365.7533 KinEng = 667.7507 Temp = 308.2796 -PotEng = -4033.5039 E_bond = 0.8223 E_angle = 5.9010 -E_dihed = 2.2739 E_impro = 0.0000 E_vdwl = 790.6769 -E_coul = 14626.7007 E_long = -19459.8788 Press = 703.1253 -Volume = 10869.2032 -SHAKE stats (type/ave/delta) on step 21000 - 2 1.08996 1.20591e-06 - 4 0.944965 0 - 5 0.999964 5.3852e-06 - 6 109.47 0.000500488 ----------------- Step 21000 ----- CPU = 56.5754 (sec) ---------------- -TotEng = -3366.7092 KinEng = 638.1340 Temp = 294.6065 -PotEng = -4004.8433 E_bond = 1.0000 E_angle = 3.5280 -E_dihed = 0.3870 E_impro = 0.0000 E_vdwl = 778.7685 -E_coul = 14671.6730 E_long = -19460.1996 Press = 441.9289 -Volume = 10928.7605 -SHAKE stats (type/ave/delta) on step 22000 - 2 1.08998 2.80205e-06 - 4 0.944982 0 - 5 0.999982 4.48465e-06 - 6 109.47 0.000507136 ----------------- Step 22000 ----- CPU = 59.2703 (sec) ---------------- -TotEng = -3468.4374 KinEng = 638.2890 Temp = 294.6781 -PotEng = -4106.7264 E_bond = 0.4968 E_angle = 4.4275 -E_dihed = 2.5980 E_impro = 0.0000 E_vdwl = 797.1141 -E_coul = 14550.3392 E_long = -19461.7020 Press = 59.3523 -Volume = 10752.7457 -SHAKE stats (type/ave/delta) on step 23000 - 2 1.09013 2.52278e-06 - 4 0.945107 0 - 5 1.00012 8.91879e-06 - 6 109.47 0.00077015 ----------------- Step 23000 ----- CPU = 61.9889 (sec) ---------------- -TotEng = -3435.7592 KinEng = 631.5626 Temp = 291.5727 -PotEng = -4067.3218 E_bond = 0.7214 E_angle = 4.3701 -E_dihed = 0.6844 E_impro = 0.0000 E_vdwl = 805.8244 -E_coul = 14578.6922 E_long = -19457.6142 Press = 572.5981 -Volume = 10783.4538 -SHAKE stats (type/ave/delta) on step 24000 - 2 1.09003 2.58117e-06 - 4 0.94503 0 - 5 1.00003 6.56793e-06 - 6 109.47 0.000549671 ----------------- Step 24000 ----- CPU = 64.6486 (sec) ---------------- -TotEng = -3372.2991 KinEng = 645.6266 Temp = 298.0656 -PotEng = -4017.9257 E_bond = 1.2082 E_angle = 7.4418 -E_dihed = 0.3331 E_impro = 0.0000 E_vdwl = 771.2964 -E_coul = 14662.2438 E_long = -19460.4489 Press = -21.5564 -Volume = 11072.4599 -SHAKE stats (type/ave/delta) on step 25000 - 2 1.09012 2.09489e-06 - 4 0.945098 0 - 5 1.00011 1.18377e-05 - 6 109.47 0.00143318 ----------------- Step 25000 ----- CPU = 67.2037 (sec) ---------------- -TotEng = -3335.8979 KinEng = 669.7432 Temp = 309.1995 -PotEng = -4005.6411 E_bond = 0.1217 E_angle = 4.0858 -E_dihed = 0.1767 E_impro = 0.0000 E_vdwl = 712.5505 -E_coul = 14733.0772 E_long = -19455.6530 Press = -987.8143 -Volume = 11074.0277 -SHAKE stats (type/ave/delta) on step 26000 - 2 1.09003 1.3376e-06 - 4 0.94503 1.11022e-15 - 5 1.00003 4.65522e-06 - 6 109.47 0.000418445 ----------------- Step 26000 ----- CPU = 69.8037 (sec) ---------------- -TotEng = -3347.9772 KinEng = 647.2756 Temp = 298.8269 -PotEng = -3995.2528 E_bond = 4.1809 E_angle = 4.6999 -E_dihed = 1.1877 E_impro = 0.0000 E_vdwl = 768.8518 -E_coul = 14684.4898 E_long = -19458.6628 Press = -562.6427 -Volume = 11312.8216 -SHAKE stats (type/ave/delta) on step 27000 - 2 1.08985 1.34596e-06 - 4 0.944873 1.22125e-15 - 5 0.999866 4.9645e-06 - 6 109.47 0.000493273 ----------------- Step 27000 ----- CPU = 72.4560 (sec) ---------------- -TotEng = -3442.1071 KinEng = 642.7423 Temp = 296.7340 -PotEng = -4084.8494 E_bond = 0.7242 E_angle = 3.7015 -E_dihed = 2.4393 E_impro = 0.0000 E_vdwl = 767.3056 -E_coul = 14600.7542 E_long = -19459.7742 Press = -353.9820 -Volume = 10945.7686 -SHAKE stats (type/ave/delta) on step 28000 - 2 1.09001 4.50414e-06 - 4 0.945007 0 - 5 1.00001 1.09243e-05 - 6 109.47 0.000935067 ----------------- Step 28000 ----- CPU = 75.1069 (sec) ---------------- -TotEng = -3407.1561 KinEng = 630.3013 Temp = 290.9904 -PotEng = -4037.4574 E_bond = 0.9591 E_angle = 3.8930 -E_dihed = 0.1873 E_impro = 0.0000 E_vdwl = 799.5770 -E_coul = 14617.6712 E_long = -19459.7449 Press = 718.5693 -Volume = 10775.9052 -SHAKE stats (type/ave/delta) on step 29000 - 2 1.09011 3.62794e-06 - 4 0.94509 0 - 5 1.0001 9.33571e-06 - 6 109.47 0.000677831 ----------------- Step 29000 ----- CPU = 77.8751 (sec) ---------------- -TotEng = -3338.0746 KinEng = 662.0759 Temp = 305.6597 -PotEng = -4000.1504 E_bond = 1.0800 E_angle = 4.9436 -E_dihed = 0.1952 E_impro = 0.0000 E_vdwl = 701.4060 -E_coul = 14752.3177 E_long = -19460.0929 Press = -1077.7726 -Volume = 10953.5820 -SHAKE stats (type/ave/delta) on step 30000 - 2 1.08992 2.17608e-06 - 4 0.94493 0 - 5 0.999925 8.28655e-06 - 6 109.47 0.000828979 ----------------- Step 30000 ----- CPU = 80.6369 (sec) ---------------- -TotEng = -3377.6715 KinEng = 664.7482 Temp = 306.8934 -PotEng = -4042.4197 E_bond = 1.0688 E_angle = 6.1364 -E_dihed = 1.6290 E_impro = 0.0000 E_vdwl = 739.8880 -E_coul = 14667.9889 E_long = -19459.1308 Press = -686.8925 -Volume = 11020.7940 -SHAKE stats (type/ave/delta) on step 31000 - 2 1.08994 4.06887e-07 - 4 0.944945 0 - 5 0.999942 4.97605e-06 - 6 109.47 0.000482166 ----------------- Step 31000 ----- CPU = 83.3350 (sec) ---------------- -TotEng = -3402.6346 KinEng = 655.3352 Temp = 302.5478 -PotEng = -4057.9698 E_bond = 0.3119 E_angle = 5.6852 -E_dihed = 0.7224 E_impro = 0.0000 E_vdwl = 728.0504 -E_coul = 14665.6667 E_long = -19458.4064 Press = -1572.0479 -Volume = 11236.6005 -SHAKE stats (type/ave/delta) on step 32000 - 2 1.09016 1.44671e-06 - 4 0.945137 0 - 5 1.00015 4.70134e-06 - 6 109.47 0.00045678 ----------------- Step 32000 ----- CPU = 85.9629 (sec) ---------------- -TotEng = -3428.1818 KinEng = 648.1793 Temp = 299.2441 -PotEng = -4076.3611 E_bond = 0.9152 E_angle = 2.6053 -E_dihed = 0.2064 E_impro = 0.0000 E_vdwl = 800.1271 -E_coul = 14578.4717 E_long = -19458.6868 Press = -176.9094 -Volume = 11058.5461 -SHAKE stats (type/ave/delta) on step 33000 - 2 1.09005 1.26356e-06 - 4 0.945048 0 - 5 1.00005 5.44693e-06 - 6 109.47 0.000528968 ----------------- Step 33000 ----- CPU = 88.6726 (sec) ---------------- -TotEng = -3431.2781 KinEng = 653.6342 Temp = 301.7625 -PotEng = -4084.9122 E_bond = 0.8547 E_angle = 3.5956 -E_dihed = 0.6765 E_impro = 0.0000 E_vdwl = 842.5959 -E_coul = 14527.2755 E_long = -19459.9105 Press = 1516.7569 -Volume = 10662.7269 -SHAKE stats (type/ave/delta) on step 34000 - 2 1.08996 6.12058e-06 - 4 0.944966 0 - 5 0.999966 1.08947e-05 - 6 109.47 0.00103035 ----------------- Step 34000 ----- CPU = 91.4547 (sec) ---------------- -TotEng = -3383.3754 KinEng = 661.4804 Temp = 305.3848 -PotEng = -4044.8558 E_bond = 0.1509 E_angle = 4.8309 -E_dihed = 1.0020 E_impro = 0.0000 E_vdwl = 757.3784 -E_coul = 14653.7528 E_long = -19461.9708 Press = -56.3195 -Volume = 10882.2022 -SHAKE stats (type/ave/delta) on step 35000 - 2 1.08995 1.23618e-06 - 4 0.944955 0 - 5 0.999953 4.99932e-06 - 6 109.47 0.000415634 ----------------- Step 35000 ----- CPU = 94.0986 (sec) ---------------- -TotEng = -3370.2061 KinEng = 655.0090 Temp = 302.3972 -PotEng = -4025.2151 E_bond = 0.6891 E_angle = 6.9487 -E_dihed = 0.6480 E_impro = 0.0000 E_vdwl = 778.2936 -E_coul = 14648.5235 E_long = -19460.3180 Press = 314.5170 -Volume = 10969.0317 -SHAKE stats (type/ave/delta) on step 36000 - 2 1.09006 2.37901e-06 - 4 0.94505 0 - 5 1.00005 9.26398e-06 - 6 109.47 0.00111314 ----------------- Step 36000 ----- CPU = 96.7416 (sec) ---------------- -TotEng = -3370.8913 KinEng = 634.7677 Temp = 293.0524 -PotEng = -4005.6590 E_bond = 0.1077 E_angle = 8.8680 -E_dihed = 0.4974 E_impro = 0.0000 E_vdwl = 734.7716 -E_coul = 14707.3179 E_long = -19457.2216 Press = -896.1274 -Volume = 11159.3180 -SHAKE stats (type/ave/delta) on step 37000 - 2 1.08999 5.02833e-06 - 4 0.944993 0 - 5 0.999993 8.35116e-06 - 6 109.47 0.000701332 ----------------- Step 37000 ----- CPU = 99.3614 (sec) ---------------- -TotEng = -3352.2945 KinEng = 635.1651 Temp = 293.2359 -PotEng = -3987.4595 E_bond = 0.0403 E_angle = 5.2808 -E_dihed = 0.5921 E_impro = 0.0000 E_vdwl = 789.3409 -E_coul = 14677.6801 E_long = -19460.3938 Press = 1057.3684 -Volume = 10664.9370 -SHAKE stats (type/ave/delta) on step 38000 - 2 1.09003 3.94995e-06 - 4 0.945028 0 - 5 1.00003 1.51754e-05 - 6 109.47 0.00102413 ----------------- Step 38000 ----- CPU = 102.1049 (sec) ---------------- -TotEng = -3385.3221 KinEng = 664.8906 Temp = 306.9592 -PotEng = -4050.2127 E_bond = 0.1848 E_angle = 6.0440 -E_dihed = 0.7307 E_impro = 0.0000 E_vdwl = 813.5776 -E_coul = 14587.8381 E_long = -19458.5878 Press = 783.2826 -Volume = 10880.3770 -SHAKE stats (type/ave/delta) on step 39000 - 2 1.09 1.47559e-06 - 4 0.945 0 - 5 1 6.65762e-06 - 6 109.47 0.000622746 ----------------- Step 39000 ----- CPU = 104.7857 (sec) ---------------- -TotEng = -3432.9995 KinEng = 658.8085 Temp = 304.1513 -PotEng = -4091.8080 E_bond = 0.0859 E_angle = 3.4368 -E_dihed = 1.2156 E_impro = 0.0000 E_vdwl = 767.5992 -E_coul = 14595.8603 E_long = -19460.0058 Press = -401.9304 -Volume = 10909.1133 -SHAKE stats (type/ave/delta) on step 40000 - 2 1.08998 1.14431e-05 - 4 0.944981 0 - 5 0.99998 1.80032e-05 - 6 109.47 0.00189557 ----------------- Step 40000 ----- CPU = 107.4176 (sec) ---------------- -TotEng = -3390.6367 KinEng = 619.4983 Temp = 286.0030 -PotEng = -4010.1350 E_bond = 0.1729 E_angle = 6.5083 -E_dihed = 1.5484 E_impro = 0.0000 E_vdwl = 750.3972 -E_coul = 14689.9483 E_long = -19458.7101 Press = -386.5781 -Volume = 11021.6682 -SHAKE stats (type/ave/delta) on step 41000 - 2 1.0901 1.45817e-06 - 4 0.94509 0 - 5 1.0001 4.08037e-06 - 6 109.47 0.000465284 ----------------- Step 41000 ----- CPU = 110.3193 (sec) ---------------- -TotEng = -3382.5589 KinEng = 673.4930 Temp = 310.9306 -PotEng = -4056.0519 E_bond = 1.5141 E_angle = 8.2441 -E_dihed = 0.3465 E_impro = 0.0000 E_vdwl = 787.7267 -E_coul = 14603.5744 E_long = -19457.4577 Press = 138.3198 -Volume = 10825.3092 -SHAKE stats (type/ave/delta) on step 42000 - 2 1.09007 2.34079e-06 - 4 0.945064 0 - 5 1.00007 8.13794e-06 - 6 109.47 0.000540887 ----------------- Step 42000 ----- CPU = 113.0254 (sec) ---------------- -TotEng = -3430.9403 KinEng = 623.3308 Temp = 287.7724 -PotEng = -4054.2711 E_bond = 0.0667 E_angle = 5.2219 -E_dihed = 0.2314 E_impro = 0.0000 E_vdwl = 722.1525 -E_coul = 14677.1788 E_long = -19459.1224 Press = -1390.0730 -Volume = 11122.5268 -SHAKE stats (type/ave/delta) on step 43000 - 2 1.09006 1.20007e-06 - 4 0.94505 0 - 5 1.00005 5.43429e-06 - 6 109.47 0.000423773 ----------------- Step 43000 ----- CPU = 115.6519 (sec) ---------------- -TotEng = -3377.3897 KinEng = 672.9942 Temp = 310.7004 -PotEng = -4050.3839 E_bond = 0.6672 E_angle = 3.5586 -E_dihed = 0.3698 E_impro = 0.0000 E_vdwl = 793.2172 -E_coul = 14608.8140 E_long = -19457.0108 Press = 583.0815 -Volume = 10689.8141 -SHAKE stats (type/ave/delta) on step 44000 - 2 1.08989 3.56915e-07 - 4 0.944901 0 - 5 0.999896 3.74347e-06 - 6 109.47 0.000349304 ----------------- Step 44000 ----- CPU = 118.3158 (sec) ---------------- -TotEng = -3439.8148 KinEng = 622.0235 Temp = 287.1688 -PotEng = -4061.8383 E_bond = 2.6072 E_angle = 3.6429 -E_dihed = 0.1781 E_impro = 0.0000 E_vdwl = 782.4489 -E_coul = 14608.1907 E_long = -19458.9060 Press = -507.8767 -Volume = 10997.8569 -SHAKE stats (type/ave/delta) on step 45000 - 2 1.09006 6.58358e-07 - 4 0.94505 0 - 5 1.00005 5.23162e-06 - 6 109.47 0.000426945 ----------------- Step 45000 ----- CPU = 121.0589 (sec) ---------------- -TotEng = -3338.9585 KinEng = 673.5168 Temp = 310.9417 -PotEng = -4012.4753 E_bond = 0.9605 E_angle = 5.7651 -E_dihed = 0.3545 E_impro = 0.0000 E_vdwl = 733.2167 -E_coul = 14705.4500 E_long = -19458.2221 Press = -673.3425 -Volume = 10959.0180 -SHAKE stats (type/ave/delta) on step 46000 - 2 1.09 1.35911e-06 - 4 0.945004 0 - 5 1 5.67245e-06 - 6 109.47 0.000500321 ----------------- Step 46000 ----- CPU = 123.7550 (sec) ---------------- -TotEng = -3349.9303 KinEng = 654.1372 Temp = 301.9947 -PotEng = -4004.0675 E_bond = 0.0150 E_angle = 8.3109 -E_dihed = 0.3168 E_impro = 0.0000 E_vdwl = 698.6464 -E_coul = 14745.8759 E_long = -19457.2325 Press = -985.1000 -Volume = 10832.9233 -SHAKE stats (type/ave/delta) on step 47000 - 2 1.08993 1.91408e-06 - 4 0.944937 0 - 5 0.999935 8.50142e-06 - 6 109.47 0.000954052 ----------------- Step 47000 ----- CPU = 126.4448 (sec) ---------------- -TotEng = -3420.9982 KinEng = 630.0723 Temp = 290.8847 -PotEng = -4051.0704 E_bond = 0.5397 E_angle = 5.1748 -E_dihed = 0.6167 E_impro = 0.0000 E_vdwl = 777.1187 -E_coul = 14625.3807 E_long = -19459.9009 Press = -157.9330 -Volume = 10986.8962 -SHAKE stats (type/ave/delta) on step 48000 - 2 1.08996 8.81428e-08 - 4 0.944965 0 - 5 0.999963 4.51948e-06 - 6 109.47 0.000355078 ----------------- Step 48000 ----- CPU = 129.0937 (sec) ---------------- -TotEng = -3427.8287 KinEng = 644.9928 Temp = 297.7730 -PotEng = -4072.8215 E_bond = 0.7322 E_angle = 3.9814 -E_dihed = 0.3030 E_impro = 0.0000 E_vdwl = 808.0235 -E_coul = 14572.3507 E_long = -19458.2123 Press = 237.0890 -Volume = 11089.5102 -SHAKE stats (type/ave/delta) on step 49000 - 2 1.09004 2.11432e-06 - 4 0.945034 0 - 5 1.00004 1.21115e-05 - 6 109.47 0.00154346 ----------------- Step 49000 ----- CPU = 131.7597 (sec) ---------------- -TotEng = -3390.6116 KinEng = 653.1301 Temp = 301.5297 -PotEng = -4043.7416 E_bond = 1.0047 E_angle = 3.4289 -E_dihed = 0.0804 E_impro = 0.0000 E_vdwl = 810.3710 -E_coul = 14599.4281 E_long = -19458.0548 Press = 651.7026 -Volume = 11014.2427 -SHAKE stats (type/ave/delta) on step 50000 - 2 1.09003 1.25268e-06 - 4 0.945024 0 - 5 1.00003 5.04659e-06 - 6 109.47 0.000502674 ----------------- Step 50000 ----- CPU = 134.3767 (sec) ---------------- -TotEng = -3422.3507 KinEng = 666.6946 Temp = 307.7920 -PotEng = -4089.0453 E_bond = 0.7877 E_angle = 3.1649 -E_dihed = 0.2278 E_impro = 0.0000 E_vdwl = 811.9928 -E_coul = 14556.0996 E_long = -19461.3180 Press = 662.6054 -Volume = 10699.2273 -SHAKE stats (type/ave/delta) on step 51000 - 2 1.09007 1.52039e-06 - 4 0.945064 0 - 5 1.00007 4.79124e-06 - 6 109.47 0.000504073 ----------------- Step 51000 ----- CPU = 137.1281 (sec) ---------------- -TotEng = -3408.4805 KinEng = 674.9501 Temp = 311.6033 -PotEng = -4083.4306 E_bond = 0.3330 E_angle = 1.9537 -E_dihed = 1.6797 E_impro = 0.0000 E_vdwl = 770.8063 -E_coul = 14601.9025 E_long = -19460.1059 Press = 6.0304 -Volume = 10691.4561 -SHAKE stats (type/ave/delta) on step 52000 - 2 1.08982 3.82363e-06 - 4 0.944848 0 - 5 0.999838 1.13329e-05 - 6 109.47 0.00107426 ----------------- Step 52000 ----- CPU = 139.8759 (sec) ---------------- -TotEng = -3405.8461 KinEng = 661.0572 Temp = 305.1895 -PotEng = -4066.9033 E_bond = 0.1311 E_angle = 2.1691 -E_dihed = 1.1920 E_impro = 0.0000 E_vdwl = 876.6274 -E_coul = 14507.6850 E_long = -19454.7079 Press = 1672.1512 -Volume = 10969.8614 -SHAKE stats (type/ave/delta) on step 53000 - 2 1.08992 3.06617e-07 - 4 0.944928 0 - 5 0.999925 5.61004e-06 - 6 109.47 0.000452829 ----------------- Step 53000 ----- CPU = 142.7074 (sec) ---------------- -TotEng = -3390.9950 KinEng = 655.9904 Temp = 302.8502 -PotEng = -4046.9853 E_bond = 1.9612 E_angle = 2.4054 -E_dihed = 0.3962 E_impro = 0.0000 E_vdwl = 765.8929 -E_coul = 14641.8036 E_long = -19459.4446 Press = -103.0180 -Volume = 10961.2734 -SHAKE stats (type/ave/delta) on step 54000 - 2 1.0899 7.5935e-07 - 4 0.944914 2.44249e-15 - 5 0.999911 8.47221e-06 - 6 109.47 0.000562613 ----------------- Step 54000 ----- CPU = 145.4623 (sec) ---------------- -TotEng = -3432.3089 KinEng = 637.8781 Temp = 294.4884 -PotEng = -4070.1870 E_bond = 0.3845 E_angle = 2.6992 -E_dihed = 1.0127 E_impro = 0.0000 E_vdwl = 768.1502 -E_coul = 14620.0334 E_long = -19462.4671 Press = -126.7462 -Volume = 10847.6506 -SHAKE stats (type/ave/delta) on step 55000 - 2 1.09009 9.18221e-07 - 4 0.945081 0 - 5 1.00009 6.38751e-06 - 6 109.47 0.00060746 ----------------- Step 55000 ----- CPU = 148.2248 (sec) ---------------- -TotEng = -3391.2283 KinEng = 647.2591 Temp = 298.8193 -PotEng = -4038.4874 E_bond = 0.6519 E_angle = 2.4592 -E_dihed = 0.6368 E_impro = 0.0000 E_vdwl = 771.0200 -E_coul = 14642.4995 E_long = -19455.7549 Press = -97.3754 -Volume = 10997.7122 -SHAKE stats (type/ave/delta) on step 56000 - 2 1.0899 1.06346e-06 - 4 0.94491 1.11022e-15 - 5 0.999905 8.88047e-06 - 6 109.47 0.000867692 ----------------- Step 56000 ----- CPU = 151.0550 (sec) ---------------- -TotEng = -3350.5277 KinEng = 641.3803 Temp = 296.1052 -PotEng = -3991.9080 E_bond = 0.6943 E_angle = 3.4655 -E_dihed = 1.3776 E_impro = 0.0000 E_vdwl = 695.4608 -E_coul = 14764.7437 E_long = -19457.6499 Press = -1075.3121 -Volume = 10911.1866 -SHAKE stats (type/ave/delta) on step 57000 - 2 1.09011 2.96633e-07 - 4 0.945099 0 - 5 1.0001 5.89082e-06 - 6 109.47 0.000502075 ----------------- Step 57000 ----- CPU = 153.8729 (sec) ---------------- -TotEng = -3412.6143 KinEng = 649.0586 Temp = 299.6501 -PotEng = -4061.6730 E_bond = 1.0119 E_angle = 3.3596 -E_dihed = 1.2256 E_impro = 0.0000 E_vdwl = 818.4621 -E_coul = 14573.5635 E_long = -19459.2957 Press = 1320.7006 -Volume = 10710.1229 -SHAKE stats (type/ave/delta) on step 58000 - 2 1.09 8.99961e-07 - 4 0.945 0 - 5 1 7.93646e-06 - 6 109.47 0.00077287 ----------------- Step 58000 ----- CPU = 156.5758 (sec) ---------------- -TotEng = -3407.9070 KinEng = 646.2329 Temp = 298.3455 -PotEng = -4054.1399 E_bond = 0.4798 E_angle = 2.0903 -E_dihed = 1.1573 E_impro = 0.0000 E_vdwl = 820.7654 -E_coul = 14576.9985 E_long = -19455.6312 Press = 444.7515 -Volume = 11102.8814 -SHAKE stats (type/ave/delta) on step 59000 - 2 1.08992 7.62551e-07 - 4 0.944928 0 - 5 0.999924 5.98249e-06 - 6 109.47 0.000445307 ----------------- Step 59000 ----- CPU = 159.2558 (sec) ---------------- -TotEng = -3360.8839 KinEng = 666.8346 Temp = 307.8567 -PotEng = -4027.7185 E_bond = 0.2559 E_angle = 3.5862 -E_dihed = 0.5527 E_impro = 0.0000 E_vdwl = 768.4241 -E_coul = 14659.4381 E_long = -19459.9756 Press = 248.9997 -Volume = 10859.5926 -SHAKE stats (type/ave/delta) on step 60000 - 2 1.09007 1.49404e-06 - 4 0.945061 0 - 5 1.00007 7.89032e-06 - 6 109.47 0.000614331 ----------------- Step 60000 ----- CPU = 161.9499 (sec) ---------------- -TotEng = -3397.4792 KinEng = 636.6237 Temp = 293.9093 -PotEng = -4034.1029 E_bond = 0.9713 E_angle = 2.5410 -E_dihed = 0.9201 E_impro = 0.0000 E_vdwl = 750.4538 -E_coul = 14668.7225 E_long = -19457.7116 Press = -482.6223 -Volume = 10960.8867 -SHAKE stats (type/ave/delta) on step 61000 - 2 1.09003 7.34045e-07 - 4 0.945023 0 - 5 1.00002 9.29722e-06 - 6 109.47 0.000808691 ----------------- Step 61000 ----- CPU = 164.6756 (sec) ---------------- -TotEng = -3444.3066 KinEng = 660.1305 Temp = 304.7616 -PotEng = -4104.4371 E_bond = 0.5102 E_angle = 4.7757 -E_dihed = 0.7222 E_impro = 0.0000 E_vdwl = 814.6256 -E_coul = 14535.0836 E_long = -19460.1543 Press = 275.1103 -Volume = 10856.0220 -SHAKE stats (type/ave/delta) on step 62000 - 2 1.08997 3.50849e-07 - 4 0.94497 0 - 5 0.999969 3.94895e-06 - 6 109.47 0.000394698 ----------------- Step 62000 ----- CPU = 167.3177 (sec) ---------------- -TotEng = -3437.5324 KinEng = 659.2253 Temp = 304.3437 -PotEng = -4096.7577 E_bond = 0.1073 E_angle = 2.6928 -E_dihed = 0.1589 E_impro = 0.0000 E_vdwl = 771.0818 -E_coul = 14587.9480 E_long = -19458.7464 Press = -504.2616 -Volume = 10980.0594 -SHAKE stats (type/ave/delta) on step 63000 - 2 1.09014 8.77807e-07 - 4 0.945117 0 - 5 1.00012 4.53017e-06 - 6 109.47 0.000453072 ----------------- Step 63000 ----- CPU = 170.1821 (sec) ---------------- -TotEng = -3379.8386 KinEng = 663.3049 Temp = 306.2271 -PotEng = -4043.1435 E_bond = 0.4330 E_angle = 3.4575 -E_dihed = 0.4394 E_impro = 0.0000 E_vdwl = 764.4932 -E_coul = 14646.0429 E_long = -19458.0094 Press = 39.6192 -Volume = 10966.6727 -SHAKE stats (type/ave/delta) on step 64000 - 2 1.09 1.02016e-06 - 4 0.945001 0 - 5 1 7.40375e-06 - 6 109.47 0.000605011 ----------------- Step 64000 ----- CPU = 172.8170 (sec) ---------------- -TotEng = -3468.7329 KinEng = 626.8375 Temp = 289.3913 -PotEng = -4095.5704 E_bond = 0.6248 E_angle = 3.1303 -E_dihed = 0.5752 E_impro = 0.0000 E_vdwl = 792.8131 -E_coul = 14567.9861 E_long = -19460.7000 Press = -130.7402 -Volume = 11016.2562 -SHAKE stats (type/ave/delta) on step 65000 - 2 1.08995 4.82807e-07 - 4 0.94496 0 - 5 0.999958 4.49315e-06 - 6 109.47 0.000372128 ----------------- Step 65000 ----- CPU = 175.4389 (sec) ---------------- -TotEng = -3351.0960 KinEng = 645.4367 Temp = 297.9780 -PotEng = -3996.5327 E_bond = 0.7917 E_angle = 3.2885 -E_dihed = 0.1440 E_impro = 0.0000 E_vdwl = 754.7785 -E_coul = 14703.2534 E_long = -19458.7889 Press = -481.2550 -Volume = 11309.6533 -SHAKE stats (type/ave/delta) on step 66000 - 2 1.08995 2.82592e-07 - 4 0.94496 0 - 5 0.999958 4.03856e-06 - 6 109.47 0.000384605 ----------------- Step 66000 ----- CPU = 178.0649 (sec) ---------------- -TotEng = -3411.8153 KinEng = 635.0405 Temp = 293.1783 -PotEng = -4046.8558 E_bond = 0.6266 E_angle = 2.2871 -E_dihed = 1.0378 E_impro = 0.0000 E_vdwl = 733.2316 -E_coul = 14676.3512 E_long = -19460.3902 Press = -753.8360 -Volume = 10944.8827 -SHAKE stats (type/ave/delta) on step 67000 - 2 1.09 1.41721e-06 - 4 0.945004 0 - 5 1.00001 9.4284e-06 - 6 109.47 0.000966218 ----------------- Step 67000 ----- CPU = 180.7168 (sec) ---------------- -TotEng = -3393.9355 KinEng = 631.7179 Temp = 291.6444 -PotEng = -4025.6534 E_bond = 0.5230 E_angle = 4.2285 -E_dihed = 0.0916 E_impro = 0.0000 E_vdwl = 734.5885 -E_coul = 14690.5741 E_long = -19455.6591 Press = -710.2930 -Volume = 11108.1851 -SHAKE stats (type/ave/delta) on step 68000 - 2 1.08999 2.23116e-07 - 4 0.944994 0 - 5 0.999994 4.31343e-06 - 6 109.47 0.000380755 ----------------- Step 68000 ----- CPU = 183.3590 (sec) ---------------- -TotEng = -3433.4486 KinEng = 648.4864 Temp = 299.3859 -PotEng = -4081.9349 E_bond = 0.4837 E_angle = 5.0039 -E_dihed = 1.4502 E_impro = 0.0000 E_vdwl = 818.4898 -E_coul = 14551.0334 E_long = -19458.3958 Press = 786.2582 -Volume = 10830.4148 -SHAKE stats (type/ave/delta) on step 69000 - 2 1.0901 3.32442e-07 - 4 0.945088 0 - 5 1.00009 5.06329e-06 - 6 109.47 0.000424088 ----------------- Step 69000 ----- CPU = 186.0169 (sec) ---------------- -TotEng = -3342.4247 KinEng = 683.9938 Temp = 315.7785 -PotEng = -4026.4185 E_bond = 0.2021 E_angle = 2.4549 -E_dihed = 0.3790 E_impro = 0.0000 E_vdwl = 741.3106 -E_coul = 14690.8929 E_long = -19461.6579 Press = -577.7237 -Volume = 11100.3001 -SHAKE stats (type/ave/delta) on step 70000 - 2 1.08997 1.02612e-06 - 4 0.944972 0 - 5 0.999971 1.27622e-05 - 6 109.47 0.000636854 ----------------- Step 70000 ----- CPU = 188.6958 (sec) ---------------- -TotEng = -3427.2452 KinEng = 630.9745 Temp = 291.3012 -PotEng = -4058.2198 E_bond = 0.2236 E_angle = 2.6014 -E_dihed = 2.4355 E_impro = 0.0000 E_vdwl = 755.7102 -E_coul = 14640.0891 E_long = -19459.2795 Press = -399.5381 -Volume = 10969.6348 -SHAKE stats (type/ave/delta) on step 71000 - 2 1.09003 5.98818e-06 - 4 0.94503 0 - 5 1.00003 1.28871e-05 - 6 109.47 0.0011747 ----------------- Step 71000 ----- CPU = 191.3351 (sec) ---------------- -TotEng = -3330.0140 KinEng = 674.1532 Temp = 311.2354 -PotEng = -4004.1671 E_bond = 1.2779 E_angle = 4.3010 -E_dihed = 0.4260 E_impro = 0.0000 E_vdwl = 806.0558 -E_coul = 14643.4697 E_long = -19459.6974 Press = 972.0568 -Volume = 10890.4047 -SHAKE stats (type/ave/delta) on step 72000 - 2 1.0899 1.25745e-06 - 4 0.944918 0 - 5 0.999912 1.18243e-05 - 6 109.47 0.000854952 ----------------- Step 72000 ----- CPU = 194.0049 (sec) ---------------- -TotEng = -3334.4208 KinEng = 671.4631 Temp = 309.9935 -PotEng = -4005.8839 E_bond = 1.0561 E_angle = 2.1611 -E_dihed = 0.7649 E_impro = 0.0000 E_vdwl = 768.7029 -E_coul = 14680.4182 E_long = -19458.9871 Press = 210.0814 -Volume = 11020.5229 -SHAKE stats (type/ave/delta) on step 73000 - 2 1.09 1.15413e-06 - 4 0.944998 0 - 5 0.999998 6.78534e-06 - 6 109.47 0.000625042 ----------------- Step 73000 ----- CPU = 196.7493 (sec) ---------------- -TotEng = -3306.2477 KinEng = 661.0633 Temp = 305.1923 -PotEng = -3967.3110 E_bond = 0.6998 E_angle = 2.9930 -E_dihed = 0.1954 E_impro = 0.0000 E_vdwl = 788.3523 -E_coul = 14698.2799 E_long = -19457.8314 Press = 680.6216 -Volume = 11101.0239 -SHAKE stats (type/ave/delta) on step 74000 - 2 1.09002 3.5375e-08 - 4 0.945015 0 - 5 1.00002 3.8774e-06 - 6 109.47 0.000374386 ----------------- Step 74000 ----- CPU = 199.4110 (sec) ---------------- -TotEng = -3351.8701 KinEng = 641.5273 Temp = 296.1731 -PotEng = -3993.3974 E_bond = 1.2601 E_angle = 3.1981 -E_dihed = 1.7429 E_impro = 0.0000 E_vdwl = 788.0484 -E_coul = 14670.8639 E_long = -19458.5107 Press = 606.6842 -Volume = 11002.2059 -SHAKE stats (type/ave/delta) on step 75000 - 2 1.08986 1.56406e-07 - 4 0.944883 0 - 5 0.999877 4.14398e-06 - 6 109.47 0.000422007 ----------------- Step 75000 ----- CPU = 202.0696 (sec) ---------------- -TotEng = -3383.4974 KinEng = 651.2223 Temp = 300.6490 -PotEng = -4034.7197 E_bond = 0.3986 E_angle = 3.5474 -E_dihed = 0.3780 E_impro = 0.0000 E_vdwl = 819.7544 -E_coul = 14600.6155 E_long = -19459.4136 Press = 893.8374 -Volume = 11010.5254 -SHAKE stats (type/ave/delta) on step 76000 - 2 1.08989 2.2109e-07 - 4 0.944907 0 - 5 0.999902 4.29654e-06 - 6 109.47 0.000369592 ----------------- Step 76000 ----- CPU = 204.8585 (sec) ---------------- -TotEng = -3372.2179 KinEng = 659.7366 Temp = 304.5798 -PotEng = -4031.9545 E_bond = 0.2062 E_angle = 2.9332 -E_dihed = 1.6814 E_impro = 0.0000 E_vdwl = 820.2720 -E_coul = 14601.9910 E_long = -19459.0383 Press = 1191.3049 -Volume = 10854.5495 -SHAKE stats (type/ave/delta) on step 77000 - 2 1.09 8.68376e-07 - 4 0.944998 0 - 5 0.999998 5.12669e-06 - 6 109.47 0.000387082 ----------------- Step 77000 ----- CPU = 207.5451 (sec) ---------------- -TotEng = -3390.1550 KinEng = 658.7502 Temp = 304.1244 -PotEng = -4048.9053 E_bond = 0.2839 E_angle = 2.9879 -E_dihed = 0.0872 E_impro = 0.0000 E_vdwl = 804.7621 -E_coul = 14605.0167 E_long = -19462.0430 Press = 485.1156 -Volume = 11038.3380 -SHAKE stats (type/ave/delta) on step 78000 - 2 1.09005 5.76131e-07 - 4 0.945044 0 - 5 1.00005 5.22773e-06 - 6 109.47 0.000582824 ----------------- Step 78000 ----- CPU = 210.1990 (sec) ---------------- -TotEng = -3400.3956 KinEng = 650.8763 Temp = 300.4892 -PotEng = -4051.2719 E_bond = 2.1443 E_angle = 6.1000 -E_dihed = 0.6808 E_impro = 0.0000 E_vdwl = 747.3531 -E_coul = 14652.1032 E_long = -19459.6534 Press = -432.6491 -Volume = 10915.0422 -SHAKE stats (type/ave/delta) on step 79000 - 2 1.09012 2.76873e-06 - 4 0.945101 0 - 5 1.00011 1.44355e-05 - 6 109.47 0.00140685 ----------------- Step 79000 ----- CPU = 212.8608 (sec) ---------------- -TotEng = -3385.3193 KinEng = 648.8217 Temp = 299.5407 -PotEng = -4034.1409 E_bond = 0.8001 E_angle = 3.2470 -E_dihed = 1.2009 E_impro = 0.0000 E_vdwl = 795.0486 -E_coul = 14622.6704 E_long = -19457.1080 Press = 672.2626 -Volume = 10894.1284 -SHAKE stats (type/ave/delta) on step 80000 - 2 1.08996 9.47757e-07 - 4 0.944966 0 - 5 0.999964 5.81651e-06 - 6 109.47 0.000417011 ----------------- Step 80000 ----- CPU = 215.5819 (sec) ---------------- -TotEng = -3352.5966 KinEng = 660.0670 Temp = 304.7323 -PotEng = -4012.6636 E_bond = 0.1156 E_angle = 1.8494 -E_dihed = 0.7007 E_impro = 0.0000 E_vdwl = 724.7923 -E_coul = 14719.7266 E_long = -19459.8482 Press = -820.5153 -Volume = 10988.1483 -SHAKE stats (type/ave/delta) on step 81000 - 2 1.08998 2.51352e-06 - 4 0.944982 0 - 5 0.999983 6.7146e-06 - 6 109.47 0.00054238 ----------------- Step 81000 ----- CPU = 218.3090 (sec) ---------------- -TotEng = -3382.1626 KinEng = 633.1172 Temp = 292.2904 -PotEng = -4015.2798 E_bond = 0.1496 E_angle = 2.0971 -E_dihed = 0.2748 E_impro = 0.0000 E_vdwl = 801.3182 -E_coul = 14640.1855 E_long = -19459.3051 Press = 631.0751 -Volume = 11044.2476 -SHAKE stats (type/ave/delta) on step 82000 - 2 1.09005 1.75833e-07 - 4 0.945041 0 - 5 1.00004 4.20412e-06 - 6 109.47 0.000360406 ----------------- Step 82000 ----- CPU = 220.9510 (sec) ---------------- -TotEng = -3354.6354 KinEng = 671.5599 Temp = 310.0382 -PotEng = -4026.1953 E_bond = 0.4854 E_angle = 5.4299 -E_dihed = 0.5604 E_impro = 0.0000 E_vdwl = 758.1366 -E_coul = 14667.7921 E_long = -19458.5998 Press = -350.2884 -Volume = 11247.1248 -SHAKE stats (type/ave/delta) on step 83000 - 2 1.09018 8.35149e-07 - 4 0.945159 2.33147e-15 - 5 1.00017 4.12197e-06 - 6 109.47 0.000428901 ----------------- Step 83000 ----- CPU = 223.5227 (sec) ---------------- -TotEng = -3409.2696 KinEng = 641.4836 Temp = 296.1529 -PotEng = -4050.7532 E_bond = 0.4115 E_angle = 3.0654 -E_dihed = 0.3626 E_impro = 0.0000 E_vdwl = 754.7370 -E_coul = 14650.7852 E_long = -19460.1149 Press = -931.3614 -Volume = 11186.7812 -SHAKE stats (type/ave/delta) on step 84000 - 2 1.08992 1.78273e-06 - 4 0.944932 0 - 5 0.999928 5.88712e-06 - 6 109.47 0.000589398 ----------------- Step 84000 ----- CPU = 226.1677 (sec) ---------------- -TotEng = -3400.6432 KinEng = 643.6042 Temp = 297.1320 -PotEng = -4044.2474 E_bond = 0.1173 E_angle = 5.1334 -E_dihed = 1.2061 E_impro = 0.0000 E_vdwl = 748.8783 -E_coul = 14661.9528 E_long = -19461.5354 Press = -397.0811 -Volume = 10797.2751 -SHAKE stats (type/ave/delta) on step 85000 - 2 1.09011 2.07758e-06 - 4 0.945097 0 - 5 1.0001 6.99979e-06 - 6 109.47 0.000528163 ----------------- Step 85000 ----- CPU = 228.8691 (sec) ---------------- -TotEng = -3397.3435 KinEng = 627.4385 Temp = 289.6688 -PotEng = -4024.7820 E_bond = 1.0007 E_angle = 2.5632 -E_dihed = 0.8095 E_impro = 0.0000 E_vdwl = 752.1320 -E_coul = 14676.7232 E_long = -19458.0105 Press = -308.1860 -Volume = 10874.5205 -SHAKE stats (type/ave/delta) on step 86000 - 2 1.08999 6.86466e-07 - 4 0.944992 0 - 5 0.999992 4.89594e-06 - 6 109.47 0.000637897 ----------------- Step 86000 ----- CPU = 231.5039 (sec) ---------------- -TotEng = -3340.9111 KinEng = 643.0067 Temp = 296.8561 -PotEng = -3983.9178 E_bond = 0.3843 E_angle = 5.0017 -E_dihed = 0.5706 E_impro = 0.0000 E_vdwl = 771.5701 -E_coul = 14695.6945 E_long = -19457.1390 Press = 488.5656 -Volume = 10849.3867 -SHAKE stats (type/ave/delta) on step 87000 - 2 1.08992 1.84716e-06 - 4 0.944933 0 - 5 0.999931 7.00366e-06 - 6 109.47 0.000623848 ----------------- Step 87000 ----- CPU = 234.1951 (sec) ---------------- -TotEng = -3388.3122 KinEng = 646.6694 Temp = 298.5471 -PotEng = -4034.9817 E_bond = 0.7043 E_angle = 2.9359 -E_dihed = 0.2915 E_impro = 0.0000 E_vdwl = 796.3090 -E_coul = 14622.3208 E_long = -19457.5432 Press = 624.8967 -Volume = 10979.1965 -SHAKE stats (type/ave/delta) on step 88000 - 2 1.08997 8.901e-08 - 4 0.944974 0 - 5 0.999973 3.76645e-06 - 6 109.47 0.000370753 ----------------- Step 88000 ----- CPU = 236.8751 (sec) ---------------- -TotEng = -3357.4349 KinEng = 635.9321 Temp = 293.5900 -PotEng = -3993.3670 E_bond = 1.4956 E_angle = 3.1459 -E_dihed = 1.9238 E_impro = 0.0000 E_vdwl = 761.2929 -E_coul = 14698.1584 E_long = -19459.3837 Press = -208.6697 -Volume = 10992.0765 -SHAKE stats (type/ave/delta) on step 89000 - 2 1.09003 4.33444e-06 - 4 0.945022 0 - 5 1.00002 9.02222e-06 - 6 109.47 0.00093863 ----------------- Step 89000 ----- CPU = 239.5176 (sec) ---------------- -TotEng = -3363.5437 KinEng = 651.9460 Temp = 300.9831 -PotEng = -4015.4896 E_bond = 0.4192 E_angle = 2.2791 -E_dihed = 0.2850 E_impro = 0.0000 E_vdwl = 736.5022 -E_coul = 14702.1455 E_long = -19457.1206 Press = -352.4994 -Volume = 10922.0425 -SHAKE stats (type/ave/delta) on step 90000 - 2 1.08993 1.82984e-06 - 4 0.944937 0 - 5 0.999934 1.14582e-05 - 6 109.47 0.00114014 ----------------- Step 90000 ----- CPU = 242.2460 (sec) ---------------- -TotEng = -3407.3286 KinEng = 639.0187 Temp = 295.0150 -PotEng = -4046.3473 E_bond = 0.1394 E_angle = 3.5215 -E_dihed = 0.4281 E_impro = 0.0000 E_vdwl = 836.0406 -E_coul = 14572.6727 E_long = -19459.1496 Press = 1995.9053 -Volume = 10565.9989 -SHAKE stats (type/ave/delta) on step 91000 - 2 1.09006 3.99475e-07 - 4 0.945054 0 - 5 1.00006 4.4237e-06 - 6 109.47 0.000418158 ----------------- Step 91000 ----- CPU = 244.9495 (sec) ---------------- -TotEng = -3416.7834 KinEng = 642.9396 Temp = 296.8251 -PotEng = -4059.7229 E_bond = 1.6590 E_angle = 3.9954 -E_dihed = 0.2413 E_impro = 0.0000 E_vdwl = 805.0444 -E_coul = 14590.5546 E_long = -19461.2176 Press = 410.8849 -Volume = 10878.4369 -SHAKE stats (type/ave/delta) on step 92000 - 2 1.08999 1.43964e-06 - 4 0.944993 0 - 5 0.999993 7.70602e-06 - 6 109.47 0.000590585 ----------------- Step 92000 ----- CPU = 247.7159 (sec) ---------------- -TotEng = -3372.8090 KinEng = 646.8434 Temp = 298.6274 -PotEng = -4019.6524 E_bond = 1.1124 E_angle = 2.5724 -E_dihed = 1.4890 E_impro = 0.0000 E_vdwl = 808.6531 -E_coul = 14628.0120 E_long = -19461.4913 Press = 903.3814 -Volume = 11113.1600 -SHAKE stats (type/ave/delta) on step 93000 - 2 1.08997 7.05683e-07 - 4 0.944974 0 - 5 0.999974 6.889e-06 - 6 109.47 0.000529787 ----------------- Step 93000 ----- CPU = 250.5396 (sec) ---------------- -TotEng = -3382.1931 KinEng = 641.9298 Temp = 296.3589 -PotEng = -4024.1229 E_bond = 0.5621 E_angle = 4.1437 -E_dihed = 0.5000 E_impro = 0.0000 E_vdwl = 811.9742 -E_coul = 14614.1168 E_long = -19455.4196 Press = 660.8569 -Volume = 10940.6454 -SHAKE stats (type/ave/delta) on step 94000 - 2 1.08993 1.58565e-06 - 4 0.944946 0 - 5 0.999936 1.68846e-05 - 6 109.47 0.00117823 ----------------- Step 94000 ----- CPU = 253.2515 (sec) ---------------- -TotEng = -3350.3774 KinEng = 684.5751 Temp = 316.0469 -PotEng = -4034.9525 E_bond = 1.5105 E_angle = 3.1544 -E_dihed = 0.7669 E_impro = 0.0000 E_vdwl = 813.7610 -E_coul = 14605.6210 E_long = -19459.7664 Press = 553.8008 -Volume = 11098.2558 -SHAKE stats (type/ave/delta) on step 95000 - 2 1.08993 1.023e-06 - 4 0.944943 0 - 5 0.999941 1.125e-05 - 6 109.47 0.00130157 ----------------- Step 95000 ----- CPU = 255.9437 (sec) ---------------- -TotEng = -3390.8736 KinEng = 636.9807 Temp = 294.0741 -PotEng = -4027.8542 E_bond = 0.1348 E_angle = 3.8582 -E_dihed = 0.9355 E_impro = 0.0000 E_vdwl = 770.3385 -E_coul = 14656.7614 E_long = -19459.8827 Press = -192.4756 -Volume = 11148.6567 -SHAKE stats (type/ave/delta) on step 96000 - 2 1.09006 2.69336e-06 - 4 0.945048 0 - 5 1.00005 1.16803e-05 - 6 109.47 0.00107048 ----------------- Step 96000 ----- CPU = 258.6277 (sec) ---------------- -TotEng = -3430.5265 KinEng = 635.4599 Temp = 293.3720 -PotEng = -4065.9864 E_bond = 0.6636 E_angle = 3.7259 -E_dihed = 0.5726 E_impro = 0.0000 E_vdwl = 825.5118 -E_coul = 14560.8744 E_long = -19457.3346 Press = 803.3679 -Volume = 10937.1651 -SHAKE stats (type/ave/delta) on step 97000 - 2 1.08994 1.40207e-06 - 4 0.944945 0 - 5 0.999943 6.60081e-06 - 6 109.47 0.00053716 ----------------- Step 97000 ----- CPU = 261.2790 (sec) ---------------- -TotEng = -3322.9378 KinEng = 670.1688 Temp = 309.3960 -PotEng = -3993.1066 E_bond = 0.6228 E_angle = 4.2132 -E_dihed = 0.1356 E_impro = 0.0000 E_vdwl = 683.1191 -E_coul = 14776.2274 E_long = -19457.4247 Press = -1556.0648 -Volume = 11193.1724 -SHAKE stats (type/ave/delta) on step 98000 - 2 1.09 2.80558e-07 - 4 0.945001 0 - 5 1 3.53286e-06 - 6 109.47 0.000386602 ----------------- Step 98000 ----- CPU = 263.9737 (sec) ---------------- -TotEng = -3393.2096 KinEng = 680.1584 Temp = 314.0079 -PotEng = -4073.3680 E_bond = 0.9035 E_angle = 3.1388 -E_dihed = 0.0990 E_impro = 0.0000 E_vdwl = 779.2871 -E_coul = 14603.1994 E_long = -19459.9958 Press = 43.9244 -Volume = 10896.3924 -SHAKE stats (type/ave/delta) on step 99000 - 2 1.09008 2.24304e-07 - 4 0.94507 0 - 5 1.00007 4.24092e-06 - 6 109.47 0.000395783 ----------------- Step 99000 ----- CPU = 266.6480 (sec) ---------------- -TotEng = -3388.2609 KinEng = 641.6700 Temp = 296.2390 -PotEng = -4029.9309 E_bond = 0.2664 E_angle = 4.3336 -E_dihed = 0.4604 E_impro = 0.0000 E_vdwl = 722.3805 -E_coul = 14701.1088 E_long = -19458.4807 Press = -883.6865 -Volume = 10805.5423 -SHAKE stats (type/ave/delta) on step 100000 - 2 1.09001 2.48577e-07 - 4 0.945011 0 - 5 1.00001 5.65146e-06 - 6 109.47 0.000473199 ----------------- Step 100000 ----- CPU = 269.4257 (sec) ---------------- -TotEng = -3342.0874 KinEng = 676.1439 Temp = 312.1545 -PotEng = -4018.2313 E_bond = 0.6968 E_angle = 2.6706 -E_dihed = 0.2007 E_impro = 0.0000 E_vdwl = 779.1729 -E_coul = 14657.3566 E_long = -19458.3289 Press = 430.1553 -Volume = 11120.6785 -SHAKE stats (type/ave/delta) on step 101000 - 2 1.08994 3.49214e-07 - 4 0.94495 0 - 5 0.999948 5.45799e-06 - 6 109.47 0.000523778 ----------------- Step 101000 ----- CPU = 272.1794 (sec) ---------------- -TotEng = -3382.8502 KinEng = 641.1255 Temp = 295.9876 -PotEng = -4023.9757 E_bond = 1.1115 E_angle = 2.7848 -E_dihed = 0.2348 E_impro = 0.0000 E_vdwl = 768.3984 -E_coul = 14663.1470 E_long = -19459.6522 Press = -228.1806 -Volume = 11039.4582 -SHAKE stats (type/ave/delta) on step 102000 - 2 1.09003 2.72015e-07 - 4 0.945023 0 - 5 1.00003 4.52392e-06 - 6 109.47 0.000491247 ----------------- Step 102000 ----- CPU = 274.9010 (sec) ---------------- -TotEng = -3375.7390 KinEng = 650.6504 Temp = 300.3850 -PotEng = -4026.3894 E_bond = 0.0732 E_angle = 1.7219 -E_dihed = 0.3176 E_impro = 0.0000 E_vdwl = 766.6819 -E_coul = 14662.6416 E_long = -19457.8256 Press = 43.1220 -Volume = 10860.2715 -SHAKE stats (type/ave/delta) on step 103000 - 2 1.08998 1.38013e-07 - 4 0.944986 0 - 5 0.999986 3.98444e-06 - 6 109.47 0.000372788 ----------------- Step 103000 ----- CPU = 277.5930 (sec) ---------------- -TotEng = -3396.6864 KinEng = 649.4761 Temp = 299.8428 -PotEng = -4046.1625 E_bond = 1.2908 E_angle = 2.3961 -E_dihed = 1.4649 E_impro = 0.0000 E_vdwl = 731.0842 -E_coul = 14676.8204 E_long = -19459.2189 Press = -978.2131 -Volume = 11021.8325 -SHAKE stats (type/ave/delta) on step 104000 - 2 1.08987 3.16048e-07 - 4 0.94489 0 - 5 0.999884 4.97495e-06 - 6 109.47 0.00058088 ----------------- Step 104000 ----- CPU = 280.3173 (sec) ---------------- -TotEng = -3387.7639 KinEng = 612.4330 Temp = 282.7412 -PotEng = -4000.1969 E_bond = 0.2417 E_angle = 2.9555 -E_dihed = 0.1615 E_impro = 0.0000 E_vdwl = 757.1758 -E_coul = 14700.8846 E_long = -19461.6160 Press = -51.0610 -Volume = 10939.0980 -SHAKE stats (type/ave/delta) on step 105000 - 2 1.09 7.15002e-07 - 4 0.945003 0 - 5 1 6.80783e-06 - 6 109.47 0.000481881 ----------------- Step 105000 ----- CPU = 282.9612 (sec) ---------------- -TotEng = -3377.2738 KinEng = 669.2582 Temp = 308.9756 -PotEng = -4046.5320 E_bond = 0.1482 E_angle = 1.7731 -E_dihed = 0.6869 E_impro = 0.0000 E_vdwl = 830.4312 -E_coul = 14581.2061 E_long = -19460.7774 Press = 1285.2270 -Volume = 10888.8149 -SHAKE stats (type/ave/delta) on step 106000 - 2 1.09017 2.4705e-07 - 4 0.94515 0 - 5 1.00016 4.13142e-06 - 6 109.47 0.00040804 ----------------- Step 106000 ----- CPU = 285.6458 (sec) ---------------- -TotEng = -3387.5668 KinEng = 648.1004 Temp = 299.2077 -PotEng = -4035.6672 E_bond = 0.1638 E_angle = 3.9035 -E_dihed = 1.1432 E_impro = 0.0000 E_vdwl = 773.3105 -E_coul = 14644.5060 E_long = -19458.6942 Press = -205.8787 -Volume = 11050.0450 -SHAKE stats (type/ave/delta) on step 107000 - 2 1.08989 1.74804e-06 - 4 0.944907 0 - 5 0.999903 9.45577e-06 - 6 109.47 0.000834531 ----------------- Step 107000 ----- CPU = 288.2728 (sec) ---------------- -TotEng = -3404.3535 KinEng = 662.6435 Temp = 305.9218 -PotEng = -4066.9970 E_bond = 0.9478 E_angle = 3.5716 -E_dihed = 0.1998 E_impro = 0.0000 E_vdwl = 768.2123 -E_coul = 14621.7035 E_long = -19461.6320 Press = -280.0879 -Volume = 10950.8794 -SHAKE stats (type/ave/delta) on step 108000 - 2 1.09006 3.40379e-06 - 4 0.945053 0 - 5 1.00006 7.58364e-06 - 6 109.47 0.000742164 ----------------- Step 108000 ----- CPU = 290.9834 (sec) ---------------- -TotEng = -3337.8546 KinEng = 677.5247 Temp = 312.7919 -PotEng = -4015.3793 E_bond = 0.1383 E_angle = 2.6934 -E_dihed = 1.0789 E_impro = 0.0000 E_vdwl = 760.3282 -E_coul = 14679.4006 E_long = -19459.0186 Press = -63.3167 -Volume = 10991.8609 -SHAKE stats (type/ave/delta) on step 109000 - 2 1.09 2.94842e-06 - 4 0.945001 0 - 5 1 9.2168e-06 - 6 109.47 0.000949124 ----------------- Step 109000 ----- CPU = 293.6804 (sec) ---------------- -TotEng = -3370.2726 KinEng = 649.2431 Temp = 299.7353 -PotEng = -4019.5157 E_bond = 0.5870 E_angle = 1.9128 -E_dihed = 0.5243 E_impro = 0.0000 E_vdwl = 752.3536 -E_coul = 14683.6377 E_long = -19458.5311 Press = -338.4672 -Volume = 11050.2544 -SHAKE stats (type/ave/delta) on step 110000 - 2 1.09008 2.684e-07 - 4 0.945067 0 - 5 1.00007 3.65668e-06 - 6 109.47 0.000416271 ----------------- Step 110000 ----- CPU = 296.5334 (sec) ---------------- -TotEng = -3350.2380 KinEng = 664.3774 Temp = 306.7223 -PotEng = -4014.6154 E_bond = 0.3705 E_angle = 5.5868 -E_dihed = 0.6617 E_impro = 0.0000 E_vdwl = 721.3803 -E_coul = 14716.2454 E_long = -19458.8601 Press = -768.1043 -Volume = 10929.0967 -SHAKE stats (type/ave/delta) on step 111000 - 2 1.09001 2.953e-07 - 4 0.945004 0 - 5 1.00001 5.57191e-06 - 6 109.47 0.000466352 ----------------- Step 111000 ----- CPU = 299.2767 (sec) ---------------- -TotEng = -3373.3008 KinEng = 672.7260 Temp = 310.5766 -PotEng = -4046.0268 E_bond = 0.5872 E_angle = 4.9092 -E_dihed = 1.6408 E_impro = 0.0000 E_vdwl = 777.3672 -E_coul = 14628.6728 E_long = -19459.2039 Press = 214.7583 -Volume = 10808.4913 -SHAKE stats (type/ave/delta) on step 112000 - 2 1.08998 5.14079e-08 - 4 0.94498 0 - 5 0.99998 3.97845e-06 - 6 109.47 0.000391286 ----------------- Step 112000 ----- CPU = 302.0245 (sec) ---------------- -TotEng = -3353.1443 KinEng = 647.9948 Temp = 299.1589 -PotEng = -4001.1391 E_bond = 0.1412 E_angle = 2.8650 -E_dihed = 0.6991 E_impro = 0.0000 E_vdwl = 779.3885 -E_coul = 14673.3104 E_long = -19457.5432 Press = 771.8792 -Volume = 10789.4714 -SHAKE stats (type/ave/delta) on step 113000 - 2 1.08988 4.66202e-07 - 4 0.944897 0 - 5 0.999892 4.80611e-06 - 6 109.47 0.000419357 ----------------- Step 113000 ----- CPU = 304.7485 (sec) ---------------- -TotEng = -3379.6066 KinEng = 647.1493 Temp = 298.7686 -PotEng = -4026.7559 E_bond = 0.8789 E_angle = 4.4299 -E_dihed = 0.1943 E_impro = 0.0000 E_vdwl = 775.9757 -E_coul = 14648.5686 E_long = -19456.8033 Press = 93.8339 -Volume = 10967.1002 -SHAKE stats (type/ave/delta) on step 114000 - 2 1.09015 2.73637e-06 - 4 0.945128 0 - 5 1.00014 8.48339e-06 - 6 109.47 0.000584898 ----------------- Step 114000 ----- CPU = 307.4853 (sec) ---------------- -TotEng = -3372.1883 KinEng = 653.6836 Temp = 301.7853 -PotEng = -4025.8719 E_bond = 0.2756 E_angle = 3.5196 -E_dihed = 0.7090 E_impro = 0.0000 E_vdwl = 761.5368 -E_coul = 14666.5697 E_long = -19458.4827 Press = -66.7238 -Volume = 10990.6729 -SHAKE stats (type/ave/delta) on step 115000 - 2 1.09 4.30807e-07 - 4 0.945002 7.77156e-16 - 5 1 3.73414e-06 - 6 109.47 0.000449034 ----------------- Step 115000 ----- CPU = 310.2100 (sec) ---------------- -TotEng = -3344.1738 KinEng = 666.9824 Temp = 307.9249 -PotEng = -4011.1562 E_bond = 0.1132 E_angle = 5.2994 -E_dihed = 0.7231 E_impro = 0.0000 E_vdwl = 738.4636 -E_coul = 14702.6501 E_long = -19458.4055 Press = -419.7484 -Volume = 11003.2918 -SHAKE stats (type/ave/delta) on step 116000 - 2 1.0899 1.58526e-07 - 4 0.944915 0 - 5 0.999911 4.64403e-06 - 6 109.47 0.000415576 ----------------- Step 116000 ----- CPU = 312.8243 (sec) ---------------- -TotEng = -3399.0659 KinEng = 638.0927 Temp = 294.5874 -PotEng = -4037.1586 E_bond = 1.0032 E_angle = 3.3102 -E_dihed = 0.3477 E_impro = 0.0000 E_vdwl = 785.3888 -E_coul = 14629.4982 E_long = -19456.7068 Press = 85.2050 -Volume = 11151.2894 -SHAKE stats (type/ave/delta) on step 117000 - 2 1.08982 1.20648e-07 - 4 0.944845 0 - 5 0.999837 3.77241e-06 - 6 109.47 0.000354083 ----------------- Step 117000 ----- CPU = 315.4816 (sec) ---------------- -TotEng = -3406.8772 KinEng = 624.2526 Temp = 288.1979 -PotEng = -4031.1298 E_bond = 0.3764 E_angle = 4.9018 -E_dihed = 0.1170 E_impro = 0.0000 E_vdwl = 773.1246 -E_coul = 14649.3963 E_long = -19459.0460 Press = 24.0655 -Volume = 10991.3859 -SHAKE stats (type/ave/delta) on step 118000 - 2 1.08994 1.73539e-06 - 4 0.944944 0 - 5 0.999942 8.13029e-06 - 6 109.47 0.000800703 ----------------- Step 118000 ----- CPU = 318.2152 (sec) ---------------- -TotEng = -3384.5658 KinEng = 656.2669 Temp = 302.9779 -PotEng = -4040.8328 E_bond = 0.9040 E_angle = 1.5903 -E_dihed = 1.4757 E_impro = 0.0000 E_vdwl = 805.7170 -E_coul = 14608.9370 E_long = -19459.4568 Press = 773.1138 -Volume = 10872.8001 -SHAKE stats (type/ave/delta) on step 119000 - 2 1.09006 6.82567e-07 - 4 0.945055 0 - 5 1.00006 5.04488e-06 - 6 109.47 0.00043611 ----------------- Step 119000 ----- CPU = 320.8444 (sec) ---------------- -TotEng = -3453.2034 KinEng = 627.5297 Temp = 289.7108 -PotEng = -4080.7331 E_bond = 0.0130 E_angle = 5.1331 -E_dihed = 0.4402 E_impro = 0.0000 E_vdwl = 844.0998 -E_coul = 14527.8375 E_long = -19458.2565 Press = 814.9620 -Volume = 11106.5001 -SHAKE stats (type/ave/delta) on step 120000 - 2 1.09006 4.05709e-06 - 4 0.945049 0 - 5 1.00005 2.20338e-05 - 6 109.47 0.00100083 ----------------- Step 120000 ----- CPU = 323.5120 (sec) ---------------- -TotEng = -3403.9584 KinEng = 655.5888 Temp = 302.6649 -PotEng = -4059.5472 E_bond = 0.6254 E_angle = 2.4019 -E_dihed = 0.6494 E_impro = 0.0000 E_vdwl = 742.3221 -E_coul = 14652.4044 E_long = -19457.9504 Press = -460.7781 -Volume = 10952.4173 -SHAKE stats (type/ave/delta) on step 121000 - 2 1.09012 1.43058e-06 - 4 0.945108 0 - 5 1.00012 5.59825e-06 - 6 109.47 0.000523341 ----------------- Step 121000 ----- CPU = 326.5071 (sec) ---------------- -TotEng = -3391.7522 KinEng = 644.3883 Temp = 297.4939 -PotEng = -4036.1405 E_bond = 0.1632 E_angle = 3.3988 -E_dihed = 0.4228 E_impro = 0.0000 E_vdwl = 777.6903 -E_coul = 14641.7088 E_long = -19459.5244 Press = -8.4037 -Volume = 10937.0188 -SHAKE stats (type/ave/delta) on step 122000 - 2 1.08996 2.56753e-06 - 4 0.944965 0 - 5 0.999964 1.15456e-05 - 6 109.47 0.00136723 ----------------- Step 122000 ----- CPU = 329.2124 (sec) ---------------- -TotEng = -3382.9984 KinEng = 657.8745 Temp = 303.7201 -PotEng = -4040.8729 E_bond = 1.1106 E_angle = 3.0676 -E_dihed = 0.1998 E_impro = 0.0000 E_vdwl = 759.0117 -E_coul = 14654.2207 E_long = -19458.4833 Press = -640.0530 -Volume = 11167.4858 -SHAKE stats (type/ave/delta) on step 123000 - 2 1.09 5.85862e-07 - 4 0.945 0 - 5 1 5.72324e-06 - 6 109.47 0.000584125 ----------------- Step 123000 ----- CPU = 331.9613 (sec) ---------------- -TotEng = -3368.5841 KinEng = 665.4646 Temp = 307.2242 -PotEng = -4034.0487 E_bond = 0.1838 E_angle = 1.6633 -E_dihed = 1.1946 E_impro = 0.0000 E_vdwl = 802.2692 -E_coul = 14620.2440 E_long = -19459.6036 Press = 1244.9772 -Volume = 10565.3977 -SHAKE stats (type/ave/delta) on step 124000 - 2 1.08998 4.7365e-08 - 4 0.944984 0 - 5 0.999984 4.00629e-06 - 6 109.47 0.000399118 ----------------- Step 124000 ----- CPU = 334.7032 (sec) ---------------- -TotEng = -3400.8220 KinEng = 633.7763 Temp = 292.5947 -PotEng = -4034.5983 E_bond = 1.6988 E_angle = 2.6119 -E_dihed = 1.1487 E_impro = 0.0000 E_vdwl = 721.7141 -E_coul = 14695.7511 E_long = -19457.5228 Press = -1217.1121 -Volume = 11157.8698 -SHAKE stats (type/ave/delta) on step 125000 - 2 1.08983 4.11851e-06 - 4 0.94485 0 - 5 0.999845 1.29367e-05 - 6 109.47 0.000681367 ----------------- Step 125000 ----- CPU = 337.4060 (sec) ---------------- -TotEng = -3421.4301 KinEng = 640.9824 Temp = 295.9215 -PotEng = -4062.4125 E_bond = 0.4665 E_angle = 1.8713 -E_dihed = 0.6393 E_impro = 0.0000 E_vdwl = 803.8121 -E_coul = 14588.4039 E_long = -19457.6056 Press = 237.7784 -Volume = 11020.4908 -SHAKE stats (type/ave/delta) on step 126000 - 2 1.08992 3.37183e-07 - 4 0.944931 0 - 5 0.999929 6.13906e-06 - 6 109.47 0.000505845 ----------------- Step 126000 ----- CPU = 340.0536 (sec) ---------------- -TotEng = -3379.1501 KinEng = 633.0586 Temp = 292.2634 -PotEng = -4012.2087 E_bond = 0.3263 E_angle = 5.8470 -E_dihed = 0.9060 E_impro = 0.0000 E_vdwl = 705.5275 -E_coul = 14733.6660 E_long = -19458.4814 Press = -1036.0558 -Volume = 10906.0377 -SHAKE stats (type/ave/delta) on step 127000 - 2 1.08991 1.83326e-06 - 4 0.944921 0 - 5 0.999918 6.06791e-06 - 6 109.47 0.000783525 ----------------- Step 127000 ----- CPU = 342.6832 (sec) ---------------- -TotEng = -3369.8804 KinEng = 652.6684 Temp = 301.3166 -PotEng = -4022.5487 E_bond = 0.9307 E_angle = 2.2130 -E_dihed = 1.2207 E_impro = 0.0000 E_vdwl = 760.8242 -E_coul = 14665.6822 E_long = -19453.4195 Press = 216.7207 -Volume = 10847.4594 -SHAKE stats (type/ave/delta) on step 128000 - 2 1.08998 9.63997e-07 - 4 0.944986 0 - 5 0.999982 1.0593e-05 - 6 109.47 0.0011486 ----------------- Step 128000 ----- CPU = 345.3568 (sec) ---------------- -TotEng = -3398.2665 KinEng = 666.9967 Temp = 307.9315 -PotEng = -4065.2632 E_bond = 0.8930 E_angle = 2.7063 -E_dihed = 0.6143 E_impro = 0.0000 E_vdwl = 777.6706 -E_coul = 14613.6729 E_long = -19460.8203 Press = -291.7052 -Volume = 10869.7730 -SHAKE stats (type/ave/delta) on step 129000 - 2 1.09005 3.85039e-07 - 4 0.945045 0 - 5 1.00005 3.90066e-06 - 6 109.47 0.000416021 ----------------- Step 129000 ----- CPU = 348.0213 (sec) ---------------- -TotEng = -3380.2764 KinEng = 646.6621 Temp = 298.5437 -PotEng = -4026.9386 E_bond = 0.3497 E_angle = 4.0346 -E_dihed = 1.7982 E_impro = 0.0000 E_vdwl = 797.6238 -E_coul = 14627.9709 E_long = -19458.7157 Press = 399.7235 -Volume = 11034.4272 -SHAKE stats (type/ave/delta) on step 130000 - 2 1.08992 1.7822e-06 - 4 0.944934 0 - 5 0.99993 8.76522e-06 - 6 109.47 0.000806064 ----------------- Step 130000 ----- CPU = 350.6802 (sec) ---------------- -TotEng = -3389.8602 KinEng = 608.9535 Temp = 281.1348 -PotEng = -3998.8137 E_bond = 0.2327 E_angle = 4.6451 -E_dihed = 0.8754 E_impro = 0.0000 E_vdwl = 801.3137 -E_coul = 14651.3738 E_long = -19457.2544 Press = 310.7772 -Volume = 11176.9079 -SHAKE stats (type/ave/delta) on step 131000 - 2 1.0901 2.77189e-07 - 4 0.945083 0 - 5 1.00009 4.92359e-06 - 6 109.47 0.000383177 ----------------- Step 131000 ----- CPU = 353.3988 (sec) ---------------- -TotEng = -3371.6151 KinEng = 646.6352 Temp = 298.5312 -PotEng = -4018.2503 E_bond = 0.2467 E_angle = 5.0598 -E_dihed = 0.7774 E_impro = 0.0000 E_vdwl = 780.1677 -E_coul = 14653.8975 E_long = -19458.3993 Press = 240.8096 -Volume = 10999.0598 -SHAKE stats (type/ave/delta) on step 132000 - 2 1.09004 2.45091e-08 - 4 0.945031 0 - 5 1.00003 4.35714e-06 - 6 109.47 0.000358103 ----------------- Step 132000 ----- CPU = 356.1936 (sec) ---------------- -TotEng = -3405.2226 KinEng = 616.4726 Temp = 284.6061 -PotEng = -4021.6952 E_bond = 0.4545 E_angle = 2.9114 -E_dihed = 0.1491 E_impro = 0.0000 E_vdwl = 773.2643 -E_coul = 14662.6322 E_long = -19461.1067 Press = 473.8752 -Volume = 10696.9131 -SHAKE stats (type/ave/delta) on step 133000 - 2 1.08998 1.30083e-06 - 4 0.944984 0 - 5 0.999984 5.82928e-06 - 6 109.47 0.000551852 ----------------- Step 133000 ----- CPU = 358.8502 (sec) ---------------- -TotEng = -3392.9246 KinEng = 652.7137 Temp = 301.3375 -PotEng = -4045.6383 E_bond = 0.7298 E_angle = 1.6438 -E_dihed = 0.0994 E_impro = 0.0000 E_vdwl = 813.7436 -E_coul = 14596.6750 E_long = -19458.5300 Press = 762.6738 -Volume = 10940.4839 -SHAKE stats (type/ave/delta) on step 134000 - 2 1.08998 3.33065e-07 - 4 0.944982 0 - 5 0.999981 5.02479e-06 - 6 109.47 0.000418207 ----------------- Step 134000 ----- CPU = 361.4324 (sec) ---------------- -TotEng = -3416.2813 KinEng = 671.6981 Temp = 310.1020 -PotEng = -4087.9794 E_bond = 0.2944 E_angle = 2.8136 -E_dihed = 0.3771 E_impro = 0.0000 E_vdwl = 779.0696 -E_coul = 14591.0051 E_long = -19461.5392 Press = -353.2410 -Volume = 10938.0466 -SHAKE stats (type/ave/delta) on step 135000 - 2 1.08992 2.42979e-06 - 4 0.944927 0 - 5 0.999925 1.12557e-05 - 6 109.47 0.00144362 ----------------- Step 135000 ----- CPU = 364.0255 (sec) ---------------- -TotEng = -3348.9797 KinEng = 653.4732 Temp = 301.6881 -PotEng = -4002.4529 E_bond = 0.2391 E_angle = 3.4740 -E_dihed = 1.6108 E_impro = 0.0000 E_vdwl = 724.7899 -E_coul = 14726.2085 E_long = -19458.7752 Press = -774.8301 -Volume = 11134.1562 -SHAKE stats (type/ave/delta) on step 136000 - 2 1.08997 5.78406e-08 - 4 0.944971 0 - 5 0.99997 3.59298e-06 - 6 109.47 0.000370703 ----------------- Step 136000 ----- CPU = 366.6304 (sec) ---------------- -TotEng = -3360.4256 KinEng = 634.2988 Temp = 292.8359 -PotEng = -3994.7244 E_bond = 0.0879 E_angle = 1.8263 -E_dihed = 1.0077 E_impro = 0.0000 E_vdwl = 748.8315 -E_coul = 14712.7466 E_long = -19459.2245 Press = -237.9556 -Volume = 11067.9820 -SHAKE stats (type/ave/delta) on step 137000 - 2 1.09 2.12231e-06 - 4 0.945003 0 - 5 1 6.83108e-06 - 6 109.47 0.0006627 ----------------- Step 137000 ----- CPU = 369.2325 (sec) ---------------- -TotEng = -3426.4383 KinEng = 618.1989 Temp = 285.4031 -PotEng = -4044.6372 E_bond = 0.1681 E_angle = 2.0725 -E_dihed = 1.3110 E_impro = 0.0000 E_vdwl = 817.6580 -E_coul = 14592.3415 E_long = -19458.1882 Press = 932.5760 -Volume = 10822.0683 -SHAKE stats (type/ave/delta) on step 138000 - 2 1.09007 5.08049e-07 - 4 0.945061 1.44329e-15 - 5 1.00007 7.21251e-06 - 6 109.47 0.000772884 ----------------- Step 138000 ----- CPU = 371.8696 (sec) ---------------- -TotEng = -3340.7424 KinEng = 631.9979 Temp = 291.7737 -PotEng = -3972.7402 E_bond = 1.3530 E_angle = 3.1338 -E_dihed = 0.5820 E_impro = 0.0000 E_vdwl = 750.6709 -E_coul = 14726.4981 E_long = -19454.9780 Press = 97.1124 -Volume = 11071.6969 -SHAKE stats (type/ave/delta) on step 139000 - 2 1.0901 5.70822e-07 - 4 0.945086 1.77636e-15 - 5 1.00009 5.92292e-06 - 6 109.47 0.000458215 ----------------- Step 139000 ----- CPU = 374.5129 (sec) ---------------- -TotEng = -3388.4367 KinEng = 632.2978 Temp = 291.9121 -PotEng = -4020.7345 E_bond = 1.6257 E_angle = 3.0940 -E_dihed = 0.7842 E_impro = 0.0000 E_vdwl = 766.1579 -E_coul = 14667.6816 E_long = -19460.0779 Press = 459.7389 -Volume = 10651.6322 -SHAKE stats (type/ave/delta) on step 140000 - 2 1.08984 9.15445e-07 - 4 0.944861 0 - 5 0.999853 4.0985e-06 - 6 109.47 0.000414272 ----------------- Step 140000 ----- CPU = 377.2043 (sec) ---------------- -TotEng = -3390.3286 KinEng = 644.2965 Temp = 297.4516 -PotEng = -4034.6251 E_bond = 0.0244 E_angle = 3.5431 -E_dihed = 1.4444 E_impro = 0.0000 E_vdwl = 743.8407 -E_coul = 14675.5914 E_long = -19459.0691 Press = -680.8468 -Volume = 10940.8623 -SHAKE stats (type/ave/delta) on step 141000 - 2 1.08987 8.46808e-07 - 4 0.944892 0 - 5 0.999886 6.38968e-06 - 6 109.47 0.000594598 ----------------- Step 141000 ----- CPU = 379.8575 (sec) ---------------- -TotEng = -3414.6525 KinEng = 618.4048 Temp = 285.4982 -PotEng = -4033.0573 E_bond = 0.1170 E_angle = 3.9576 -E_dihed = 0.1154 E_impro = 0.0000 E_vdwl = 737.1935 -E_coul = 14683.3454 E_long = -19457.7863 Press = -477.6329 -Volume = 10928.3121 -SHAKE stats (type/ave/delta) on step 142000 - 2 1.08997 5.44939e-06 - 4 0.944975 0 - 5 0.999975 1.18387e-05 - 6 109.47 0.000813081 ----------------- Step 142000 ----- CPU = 382.5648 (sec) ---------------- -TotEng = -3450.7286 KinEng = 621.6585 Temp = 287.0003 -PotEng = -4072.3871 E_bond = 0.6444 E_angle = 2.7032 -E_dihed = 0.9286 E_impro = 0.0000 E_vdwl = 871.7883 -E_coul = 14511.3038 E_long = -19459.7554 Press = 1776.0699 -Volume = 10755.2468 -SHAKE stats (type/ave/delta) on step 143000 - 2 1.09012 1.86876e-07 - 4 0.945105 0 - 5 1.00011 3.87387e-06 - 6 109.47 0.000365974 ----------------- Step 143000 ----- CPU = 385.2215 (sec) ---------------- -TotEng = -3317.7021 KinEng = 672.3480 Temp = 310.4020 -PotEng = -3990.0501 E_bond = 0.5345 E_angle = 2.8940 -E_dihed = 0.7402 E_impro = 0.0000 E_vdwl = 795.2842 -E_coul = 14670.4196 E_long = -19459.9227 Press = 522.5836 -Volume = 11206.5603 -SHAKE stats (type/ave/delta) on step 144000 - 2 1.08998 2.07055e-06 - 4 0.94498 0 - 5 0.999979 1.00373e-05 - 6 109.47 0.000677441 ----------------- Step 144000 ----- CPU = 387.8426 (sec) ---------------- -TotEng = -3324.4959 KinEng = 668.4990 Temp = 308.6251 -PotEng = -3992.9950 E_bond = 0.9171 E_angle = 5.8481 -E_dihed = 1.4913 E_impro = 0.0000 E_vdwl = 723.8053 -E_coul = 14732.0971 E_long = -19457.1538 Press = -682.2744 -Volume = 11034.8280 -SHAKE stats (type/ave/delta) on step 145000 - 2 1.09003 2.09642e-06 - 4 0.945024 0 - 5 1.00003 5.89547e-06 - 6 109.47 0.000749423 ----------------- Step 145000 ----- CPU = 390.6750 (sec) ---------------- -TotEng = -3360.9984 KinEng = 650.1703 Temp = 300.1633 -PotEng = -4011.1687 E_bond = 0.4221 E_angle = 4.7440 -E_dihed = 0.1364 E_impro = 0.0000 E_vdwl = 777.6670 -E_coul = 14665.9350 E_long = -19460.0732 Press = 236.3034 -Volume = 10977.2443 -SHAKE stats (type/ave/delta) on step 146000 - 2 1.08999 1.79345e-06 - 4 0.944991 0 - 5 0.999991 4.88312e-06 - 6 109.47 0.000466271 ----------------- Step 146000 ----- CPU = 393.2800 (sec) ---------------- -TotEng = -3363.8585 KinEng = 652.2335 Temp = 301.1158 -PotEng = -4016.0920 E_bond = 0.4481 E_angle = 6.9286 -E_dihed = 0.2691 E_impro = 0.0000 E_vdwl = 798.6986 -E_coul = 14636.2957 E_long = -19458.7320 Press = 385.3284 -Volume = 11134.8763 -SHAKE stats (type/ave/delta) on step 147000 - 2 1.09001 4.43735e-07 - 4 0.94501 0 - 5 1.00001 4.23285e-06 - 6 109.47 0.000397437 ----------------- Step 147000 ----- CPU = 395.8574 (sec) ---------------- -TotEng = -3391.3248 KinEng = 649.2168 Temp = 299.7231 -PotEng = -4040.5416 E_bond = 1.1981 E_angle = 4.2781 -E_dihed = 1.1350 E_impro = 0.0000 E_vdwl = 811.6085 -E_coul = 14597.3352 E_long = -19456.0967 Press = 414.5724 -Volume = 10969.4680 -SHAKE stats (type/ave/delta) on step 148000 - 2 1.08996 1.38551e-06 - 4 0.944964 0 - 5 0.999962 3.72398e-06 - 6 109.47 0.00040757 ----------------- Step 148000 ----- CPU = 398.4911 (sec) ---------------- -TotEng = -3338.5261 KinEng = 680.0864 Temp = 313.9746 -PotEng = -4018.6125 E_bond = 0.9862 E_angle = 2.5006 -E_dihed = 2.0004 E_impro = 0.0000 E_vdwl = 761.2831 -E_coul = 14674.7987 E_long = -19460.1815 Press = 114.7004 -Volume = 10829.5178 -SHAKE stats (type/ave/delta) on step 149000 - 2 1.09002 1.73463e-06 - 4 0.945014 0 - 5 1.00002 7.76685e-06 - 6 109.47 0.000578892 ----------------- Step 149000 ----- CPU = 401.0849 (sec) ---------------- -TotEng = -3438.0137 KinEng = 597.9381 Temp = 276.0493 -PotEng = -4035.9519 E_bond = 0.6325 E_angle = 3.2185 -E_dihed = 1.2601 E_impro = 0.0000 E_vdwl = 802.4093 -E_coul = 14616.0938 E_long = -19459.5661 Press = 344.5974 -Volume = 11078.4302 -SHAKE stats (type/ave/delta) on step 150000 - 2 1.08999 3.65977e-07 - 4 0.944989 0 - 5 0.999989 3.96955e-06 - 6 109.47 0.00036033 ----------------- Step 150000 ----- CPU = 403.6757 (sec) ---------------- -TotEng = -3367.6493 KinEng = 686.1077 Temp = 316.7545 -PotEng = -4053.7570 E_bond = 0.5076 E_angle = 6.5103 -E_dihed = 0.7923 E_impro = 0.0000 E_vdwl = 809.0694 -E_coul = 14588.8689 E_long = -19459.5055 Press = 252.8708 -Volume = 11030.1351 -SHAKE stats (type/ave/delta) on step 151000 - 2 1.08994 1.03884e-06 - 4 0.944944 0 - 5 0.999942 4.08398e-06 - 6 109.47 0.000403444 ----------------- Step 151000 ----- CPU = 406.2697 (sec) ---------------- -TotEng = -3409.7030 KinEng = 654.4674 Temp = 302.1471 -PotEng = -4064.1704 E_bond = 0.2638 E_angle = 3.1592 -E_dihed = 0.0959 E_impro = 0.0000 E_vdwl = 814.8078 -E_coul = 14579.5928 E_long = -19462.0899 Press = 854.6638 -Volume = 10744.6814 -SHAKE stats (type/ave/delta) on step 152000 - 2 1.08997 2.41076e-06 - 4 0.94497 0 - 5 0.999973 1.12165e-05 - 6 109.47 0.000982904 ----------------- Step 152000 ----- CPU = 408.9230 (sec) ---------------- -TotEng = -3363.4593 KinEng = 645.0549 Temp = 297.8017 -PotEng = -4008.5142 E_bond = 0.2779 E_angle = 2.6203 -E_dihed = 0.5049 E_impro = 0.0000 E_vdwl = 767.9006 -E_coul = 14679.9715 E_long = -19459.7893 Press = 17.4809 -Volume = 10938.3548 -SHAKE stats (type/ave/delta) on step 153000 - 2 1.08996 2.02113e-06 - 4 0.944961 0 - 5 0.999964 9.43177e-06 - 6 109.47 0.00112788 ----------------- Step 153000 ----- CPU = 411.5986 (sec) ---------------- -TotEng = -3358.9164 KinEng = 666.2565 Temp = 307.5898 -PotEng = -4025.1729 E_bond = 0.1638 E_angle = 5.0841 -E_dihed = 0.1994 E_impro = 0.0000 E_vdwl = 763.8507 -E_coul = 14666.0322 E_long = -19460.5030 Press = -52.1848 -Volume = 10938.4671 -SHAKE stats (type/ave/delta) on step 154000 - 2 1.09001 6.99532e-08 - 4 0.945007 0 - 5 1.00001 3.3608e-06 - 6 109.47 0.000348835 ----------------- Step 154000 ----- CPU = 414.1978 (sec) ---------------- -TotEng = -3455.6325 KinEng = 632.7683 Temp = 292.1293 -PotEng = -4088.4008 E_bond = 0.0463 E_angle = 3.9983 -E_dihed = 0.7236 E_impro = 0.0000 E_vdwl = 757.7438 -E_coul = 14607.7110 E_long = -19458.6238 Press = -1011.6845 -Volume = 11121.2163 -SHAKE stats (type/ave/delta) on step 155000 - 2 1.08998 1.77614e-07 - 4 0.944986 0 - 5 0.999986 3.82419e-06 - 6 109.47 0.000364391 ----------------- Step 155000 ----- CPU = 416.8884 (sec) ---------------- -TotEng = -3363.4175 KinEng = 655.6873 Temp = 302.7103 -PotEng = -4019.1048 E_bond = 0.5445 E_angle = 3.1508 -E_dihed = 1.7492 E_impro = 0.0000 E_vdwl = 774.8011 -E_coul = 14658.4294 E_long = -19457.7796 Press = 240.8293 -Volume = 10874.3026 -SHAKE stats (type/ave/delta) on step 156000 - 2 1.09004 6.18912e-07 - 4 0.945037 0 - 5 1.00004 5.33013e-06 - 6 109.47 0.000419394 ----------------- Step 156000 ----- CPU = 419.5803 (sec) ---------------- -TotEng = -3401.5392 KinEng = 605.8364 Temp = 279.6957 -PotEng = -4007.3756 E_bond = 1.0203 E_angle = 1.9873 -E_dihed = 1.4243 E_impro = 0.0000 E_vdwl = 743.9619 -E_coul = 14703.0652 E_long = -19458.8346 Press = -134.2477 -Volume = 10933.6834 -SHAKE stats (type/ave/delta) on step 157000 - 2 1.08997 1.26294e-07 - 4 0.944974 0 - 5 0.999973 3.68923e-06 - 6 109.47 0.000354925 ----------------- Step 157000 ----- CPU = 422.2433 (sec) ---------------- -TotEng = -3451.4028 KinEng = 645.1618 Temp = 297.8510 -PotEng = -4096.5647 E_bond = 0.1887 E_angle = 2.3483 -E_dihed = 0.4555 E_impro = 0.0000 E_vdwl = 781.3483 -E_coul = 14577.1347 E_long = -19458.0400 Press = -444.8829 -Volume = 11019.7801 -SHAKE stats (type/ave/delta) on step 158000 - 2 1.09007 1.14321e-06 - 4 0.945066 0 - 5 1.00007 7.70244e-06 - 6 109.47 0.000725511 ----------------- Step 158000 ----- CPU = 425.0133 (sec) ---------------- -TotEng = -3394.0512 KinEng = 641.8616 Temp = 296.3274 -PotEng = -4035.9127 E_bond = 1.4153 E_angle = 1.9973 -E_dihed = 0.1594 E_impro = 0.0000 E_vdwl = 790.5261 -E_coul = 14629.4455 E_long = -19459.4562 Press = 208.6590 -Volume = 11176.0010 -SHAKE stats (type/ave/delta) on step 159000 - 2 1.08994 5.82959e-07 - 4 0.944948 0 - 5 0.999945 6.57773e-06 - 6 109.47 0.000593057 ----------------- Step 159000 ----- CPU = 427.9515 (sec) ---------------- -TotEng = -3385.5779 KinEng = 643.7314 Temp = 297.1906 -PotEng = -4029.3093 E_bond = 1.3828 E_angle = 3.1112 -E_dihed = 0.2153 E_impro = 0.0000 E_vdwl = 724.6444 -E_coul = 14700.8130 E_long = -19459.4759 Press = -1202.8265 -Volume = 10980.4406 -SHAKE stats (type/ave/delta) on step 160000 - 2 1.08999 5.19324e-06 - 4 0.944993 1.66533e-15 - 5 0.999996 2.15618e-05 - 6 109.47 0.00133458 ----------------- Step 160000 ----- CPU = 430.9138 (sec) ---------------- -TotEng = -3388.7564 KinEng = 652.1920 Temp = 301.0967 -PotEng = -4040.9484 E_bond = 0.2761 E_angle = 2.9631 -E_dihed = 0.2548 E_impro = 0.0000 E_vdwl = 766.1469 -E_coul = 14650.6146 E_long = -19461.2039 Press = -248.0523 -Volume = 10899.5153 -SHAKE stats (type/ave/delta) on step 161000 - 2 1.09009 3.81231e-07 - 4 0.945082 0 - 5 1.00009 6.57664e-06 - 6 109.47 0.000514343 ----------------- Step 161000 ----- CPU = 433.8431 (sec) ---------------- -TotEng = -3390.7662 KinEng = 663.8358 Temp = 306.4722 -PotEng = -4054.6020 E_bond = 0.2406 E_angle = 4.4300 -E_dihed = 0.3522 E_impro = 0.0000 E_vdwl = 773.3629 -E_coul = 14627.6192 E_long = -19460.6069 Press = 199.9377 -Volume = 10908.0638 -SHAKE stats (type/ave/delta) on step 162000 - 2 1.08996 3.01288e-07 - 4 0.944962 1.22125e-15 - 5 0.99996 4.3598e-06 - 6 109.47 0.000389502 ----------------- Step 162000 ----- CPU = 436.7282 (sec) ---------------- -TotEng = -3351.2550 KinEng = 654.5839 Temp = 302.2009 -PotEng = -4005.8388 E_bond = 0.2319 E_angle = 3.1917 -E_dihed = 0.7008 E_impro = 0.0000 E_vdwl = 785.4763 -E_coul = 14663.1441 E_long = -19458.5836 Press = 456.7480 -Volume = 10917.5353 -SHAKE stats (type/ave/delta) on step 163000 - 2 1.09004 1.90203e-06 - 4 0.945032 0 - 5 1.00003 1.14565e-05 - 6 109.47 0.00116019 ----------------- Step 163000 ----- CPU = 439.6049 (sec) ---------------- -TotEng = -3327.4852 KinEng = 659.0673 Temp = 304.2707 -PotEng = -3986.5525 E_bond = 1.6611 E_angle = 3.6879 -E_dihed = 1.3903 E_impro = 0.0000 E_vdwl = 737.1142 -E_coul = 14728.5082 E_long = -19458.9141 Press = -57.6768 -Volume = 10887.0321 -SHAKE stats (type/ave/delta) on step 164000 - 2 1.09005 2.3947e-06 - 4 0.945041 0 - 5 1.00004 8.70464e-06 - 6 109.47 0.00077297 ----------------- Step 164000 ----- CPU = 442.4622 (sec) ---------------- -TotEng = -3424.4305 KinEng = 640.6958 Temp = 295.7892 -PotEng = -4065.1262 E_bond = 0.5796 E_angle = 2.9402 -E_dihed = 1.1215 E_impro = 0.0000 E_vdwl = 752.8541 -E_coul = 14640.0501 E_long = -19462.6717 Press = -766.6607 -Volume = 11059.1988 -SHAKE stats (type/ave/delta) on step 165000 - 2 1.09007 5.37149e-07 - 4 0.945058 0 - 5 1.00006 3.80805e-06 - 6 109.47 0.000378641 ----------------- Step 165000 ----- CPU = 445.3198 (sec) ---------------- -TotEng = -3355.8163 KinEng = 673.4387 Temp = 310.9056 -PotEng = -4029.2551 E_bond = 1.3718 E_angle = 3.6509 -E_dihed = 0.7111 E_impro = 0.0000 E_vdwl = 730.1570 -E_coul = 14694.9926 E_long = -19460.1384 Press = -809.3116 -Volume = 10980.8913 -SHAKE stats (type/ave/delta) on step 166000 - 2 1.08993 6.21995e-07 - 4 0.944938 0 - 5 0.999936 9.43919e-06 - 6 109.47 0.00061006 ----------------- Step 166000 ----- CPU = 448.1663 (sec) ---------------- -TotEng = -3371.6102 KinEng = 650.4437 Temp = 300.2895 -PotEng = -4022.0539 E_bond = 4.5286 E_angle = 2.5242 -E_dihed = 0.8844 E_impro = 0.0000 E_vdwl = 780.4198 -E_coul = 14646.6524 E_long = -19457.0633 Press = 1116.5241 -Volume = 10673.7806 -SHAKE stats (type/ave/delta) on step 167000 - 2 1.08997 4.17079e-07 - 4 0.944972 0 - 5 0.999972 7.05037e-06 - 6 109.47 0.000491988 ----------------- Step 167000 ----- CPU = 451.0647 (sec) ---------------- -TotEng = -3376.2873 KinEng = 615.4615 Temp = 284.1393 -PotEng = -3991.7488 E_bond = 3.8257 E_angle = 3.4686 -E_dihed = 2.1380 E_impro = 0.0000 E_vdwl = 666.6348 -E_coul = 14791.4817 E_long = -19459.2976 Press = -1746.3081 -Volume = 10835.6677 -SHAKE stats (type/ave/delta) on step 168000 - 2 1.09004 2.31928e-07 - 4 0.945039 0 - 5 1.00004 4.00589e-06 - 6 109.47 0.000364571 ----------------- Step 168000 ----- CPU = 453.8091 (sec) ---------------- -TotEng = -3371.0782 KinEng = 632.8431 Temp = 292.1639 -PotEng = -4003.9213 E_bond = 0.1699 E_angle = 3.8397 -E_dihed = 0.6907 E_impro = 0.0000 E_vdwl = 779.2611 -E_coul = 14672.2825 E_long = -19460.1653 Press = 332.6559 -Volume = 11004.1529 -SHAKE stats (type/ave/delta) on step 169000 - 2 1.08998 1.85787e-07 - 4 0.944983 0 - 5 0.999983 4.13461e-06 - 6 109.47 0.000377473 ----------------- Step 169000 ----- CPU = 456.8774 (sec) ---------------- -TotEng = -3408.4666 KinEng = 637.1579 Temp = 294.1559 -PotEng = -4045.6245 E_bond = 0.0731 E_angle = 5.8102 -E_dihed = 0.4116 E_impro = 0.0000 E_vdwl = 782.4717 -E_coul = 14624.9582 E_long = -19459.3491 Press = 209.6424 -Volume = 11006.3771 -SHAKE stats (type/ave/delta) on step 170000 - 2 1.09002 1.57341e-06 - 4 0.945021 0 - 5 1.00002 8.10826e-06 - 6 109.47 0.000784012 ----------------- Step 170000 ----- CPU = 459.8168 (sec) ---------------- -TotEng = -3386.6373 KinEng = 610.0571 Temp = 281.6443 -PotEng = -3996.6944 E_bond = 0.5232 E_angle = 3.4709 -E_dihed = 2.2041 E_impro = 0.0000 E_vdwl = 801.4342 -E_coul = 14653.3715 E_long = -19457.6982 Press = 1117.6011 -Volume = 10703.4712 -SHAKE stats (type/ave/delta) on step 171000 - 2 1.09002 2.58166e-06 - 4 0.945017 0 - 5 1.00002 1.55481e-05 - 6 109.47 0.00172545 ----------------- Step 171000 ----- CPU = 462.7481 (sec) ---------------- -TotEng = -3331.0566 KinEng = 652.0840 Temp = 301.0468 -PotEng = -3983.1406 E_bond = 0.3526 E_angle = 6.3720 -E_dihed = 0.1703 E_impro = 0.0000 E_vdwl = 722.5216 -E_coul = 14745.2748 E_long = -19457.8318 Press = -307.1629 -Volume = 10798.4726 -SHAKE stats (type/ave/delta) on step 172000 - 2 1.08991 2.33209e-06 - 4 0.944922 0 - 5 0.999918 9.77983e-06 - 6 109.47 0.00088632 ----------------- Step 172000 ----- CPU = 465.6360 (sec) ---------------- -TotEng = -3366.1652 KinEng = 639.7355 Temp = 295.3459 -PotEng = -4005.9007 E_bond = 0.5510 E_angle = 5.0328 -E_dihed = 1.8717 E_impro = 0.0000 E_vdwl = 787.9534 -E_coul = 14657.9953 E_long = -19459.3049 Press = 220.0978 -Volume = 11041.1164 -SHAKE stats (type/ave/delta) on step 173000 - 2 1.09009 7.2045e-07 - 4 0.945079 7.77156e-16 - 5 1.00008 5.09407e-06 - 6 109.47 0.000474912 ----------------- Step 173000 ----- CPU = 468.5763 (sec) ---------------- -TotEng = -3296.3137 KinEng = 658.6801 Temp = 304.0920 -PotEng = -3954.9939 E_bond = 0.6691 E_angle = 3.3740 -E_dihed = 0.2303 E_impro = 0.0000 E_vdwl = 720.7941 -E_coul = 14778.0459 E_long = -19458.1073 Press = -147.1790 -Volume = 10843.6575 -SHAKE stats (type/ave/delta) on step 174000 - 2 1.08995 9.69369e-07 - 4 0.944958 0 - 5 0.999955 8.37924e-06 - 6 109.47 0.000692531 ----------------- Step 174000 ----- CPU = 471.5023 (sec) ---------------- -TotEng = -3391.5964 KinEng = 640.4043 Temp = 295.6546 -PotEng = -4032.0007 E_bond = 1.1433 E_angle = 2.7749 -E_dihed = 0.9863 E_impro = 0.0000 E_vdwl = 739.0087 -E_coul = 14681.2929 E_long = -19457.2067 Press = -484.5558 -Volume = 10974.3788 -SHAKE stats (type/ave/delta) on step 175000 - 2 1.08985 3.78535e-06 - 4 0.944872 0 - 5 0.999867 1.07889e-05 - 6 109.47 0.000923077 ----------------- Step 175000 ----- CPU = 474.3484 (sec) ---------------- -TotEng = -3369.9114 KinEng = 656.3962 Temp = 303.0376 -PotEng = -4026.3076 E_bond = 0.2575 E_angle = 2.7235 -E_dihed = 0.0299 E_impro = 0.0000 E_vdwl = 795.8323 -E_coul = 14634.0235 E_long = -19459.1743 Press = 637.6820 -Volume = 10947.5504 -SHAKE stats (type/ave/delta) on step 176000 - 2 1.09001 1.46084e-06 - 4 0.945008 0 - 5 1.00001 9.73483e-06 - 6 109.47 0.00113736 ----------------- Step 176000 ----- CPU = 477.2655 (sec) ---------------- -TotEng = -3393.1620 KinEng = 660.1761 Temp = 304.7827 -PotEng = -4053.3381 E_bond = 0.4591 E_angle = 2.2683 -E_dihed = 0.2591 E_impro = 0.0000 E_vdwl = 767.7547 -E_coul = 14634.0881 E_long = -19458.1673 Press = -518.9488 -Volume = 11065.8628 -SHAKE stats (type/ave/delta) on step 177000 - 2 1.09005 6.18789e-08 - 4 0.945041 0 - 5 1.00004 3.68972e-06 - 6 109.47 0.000355252 ----------------- Step 177000 ----- CPU = 480.2023 (sec) ---------------- -TotEng = -3414.7977 KinEng = 623.6280 Temp = 287.9095 -PotEng = -4038.4257 E_bond = 0.2688 E_angle = 3.2856 -E_dihed = 2.3537 E_impro = 0.0000 E_vdwl = 800.1642 -E_coul = 14615.3010 E_long = -19459.7990 Press = 274.0742 -Volume = 11176.5361 -SHAKE stats (type/ave/delta) on step 178000 - 2 1.08999 1.92941e-06 - 4 0.944994 0 - 5 0.999995 4.84827e-06 - 6 109.47 0.000488907 ----------------- Step 178000 ----- CPU = 483.0960 (sec) ---------------- -TotEng = -3362.4030 KinEng = 639.0824 Temp = 295.0443 -PotEng = -4001.4854 E_bond = 0.3230 E_angle = 3.7547 -E_dihed = 0.5351 E_impro = 0.0000 E_vdwl = 722.1814 -E_coul = 14730.1628 E_long = -19458.4424 Press = -846.2395 -Volume = 11041.5422 -SHAKE stats (type/ave/delta) on step 179000 - 2 1.09013 5.80762e-08 - 4 0.94511 0 - 5 1.00012 3.58809e-06 - 6 109.47 0.000339472 ----------------- Step 179000 ----- CPU = 486.0960 (sec) ---------------- -TotEng = -3387.6000 KinEng = 640.7062 Temp = 295.7940 -PotEng = -4028.3063 E_bond = 0.8249 E_angle = 3.1503 -E_dihed = 1.7322 E_impro = 0.0000 E_vdwl = 770.1569 -E_coul = 14654.4759 E_long = -19458.6465 Press = -70.2032 -Volume = 10967.1974 -SHAKE stats (type/ave/delta) on step 180000 - 2 1.08997 1.7081e-06 - 4 0.944978 0 - 5 0.999977 9.59305e-06 - 6 109.47 0.000773202 ----------------- Step 180000 ----- CPU = 488.9662 (sec) ---------------- -TotEng = -3390.1795 KinEng = 652.2288 Temp = 301.1136 -PotEng = -4042.4082 E_bond = 0.8166 E_angle = 4.4020 -E_dihed = 0.3680 E_impro = 0.0000 E_vdwl = 800.0310 -E_coul = 14612.0365 E_long = -19460.0623 Press = 809.1873 -Volume = 10871.4382 -SHAKE stats (type/ave/delta) on step 181000 - 2 1.08997 1.91639e-07 - 4 0.944976 0 - 5 0.999976 4.8419e-06 - 6 109.47 0.000388041 ----------------- Step 181000 ----- CPU = 491.8353 (sec) ---------------- -TotEng = -3403.2000 KinEng = 644.6851 Temp = 297.6310 -PotEng = -4047.8852 E_bond = 0.3166 E_angle = 3.1032 -E_dihed = 0.8693 E_impro = 0.0000 E_vdwl = 796.7703 -E_coul = 14609.3837 E_long = -19458.3283 Press = 219.2020 -Volume = 11160.7988 -SHAKE stats (type/ave/delta) on step 182000 - 2 1.09001 7.58619e-08 - 4 0.945008 0 - 5 1.00001 3.81807e-06 - 6 109.47 0.000383771 ----------------- Step 182000 ----- CPU = 494.7437 (sec) ---------------- -TotEng = -3393.3734 KinEng = 634.5455 Temp = 292.9498 -PotEng = -4027.9190 E_bond = 1.6727 E_angle = 1.8484 -E_dihed = 0.9728 E_impro = 0.0000 E_vdwl = 789.2256 -E_coul = 14636.9799 E_long = -19458.6183 Press = 640.8374 -Volume = 10833.9048 -SHAKE stats (type/ave/delta) on step 183000 - 2 1.09019 1.38671e-06 - 4 0.945168 0 - 5 1.00018 6.6883e-06 - 6 109.47 0.000682941 ----------------- Step 183000 ----- CPU = 497.5807 (sec) ---------------- -TotEng = -3379.8031 KinEng = 676.1199 Temp = 312.1434 -PotEng = -4055.9230 E_bond = 0.1525 E_angle = 2.1917 -E_dihed = 0.6853 E_impro = 0.0000 E_vdwl = 738.1735 -E_coul = 14662.2298 E_long = -19459.3559 Press = -675.0467 -Volume = 11017.9663 -SHAKE stats (type/ave/delta) on step 184000 - 2 1.08998 5.61132e-07 - 4 0.944986 0 - 5 0.999985 5.1441e-06 - 6 109.47 0.000488081 ----------------- Step 184000 ----- CPU = 500.5051 (sec) ---------------- -TotEng = -3428.0262 KinEng = 656.0106 Temp = 302.8596 -PotEng = -4084.0368 E_bond = 0.1507 E_angle = 1.1329 -E_dihed = 0.9198 E_impro = 0.0000 E_vdwl = 759.3011 -E_coul = 14615.3648 E_long = -19460.9062 Press = -329.7866 -Volume = 10755.2620 -SHAKE stats (type/ave/delta) on step 185000 - 2 1.09004 1.23635e-06 - 4 0.945037 0 - 5 1.00004 9.03294e-06 - 6 109.47 0.000924685 ----------------- Step 185000 ----- CPU = 503.3533 (sec) ---------------- -TotEng = -3386.1549 KinEng = 625.7773 Temp = 288.9018 -PotEng = -4011.9322 E_bond = 0.0663 E_angle = 2.4660 -E_dihed = 0.1391 E_impro = 0.0000 E_vdwl = 790.1772 -E_coul = 14652.6469 E_long = -19457.4278 Press = 519.2247 -Volume = 10902.5193 -SHAKE stats (type/ave/delta) on step 186000 - 2 1.0901 1.69927e-07 - 4 0.94509 0 - 5 1.0001 3.51708e-06 - 6 109.47 0.000384607 ----------------- Step 186000 ----- CPU = 506.1682 (sec) ---------------- -TotEng = -3292.5670 KinEng = 659.1161 Temp = 304.2933 -PotEng = -3951.6831 E_bond = 0.5038 E_angle = 2.7354 -E_dihed = 1.9774 E_impro = 0.0000 E_vdwl = 679.5818 -E_coul = 14822.9657 E_long = -19459.4471 Press = -1235.6294 -Volume = 11188.8695 -SHAKE stats (type/ave/delta) on step 187000 - 2 1.08984 1.5263e-06 - 4 0.944858 6.66134e-16 - 5 0.999852 1.06847e-05 - 6 109.47 0.00103209 ----------------- Step 187000 ----- CPU = 509.0191 (sec) ---------------- -TotEng = -3392.7115 KinEng = 659.3216 Temp = 304.3882 -PotEng = -4052.0330 E_bond = 0.4303 E_angle = 4.7803 -E_dihed = 3.4023 E_impro = 0.0000 E_vdwl = 819.1488 -E_coul = 14578.7802 E_long = -19458.5749 Press = 662.8410 -Volume = 10991.1529 -SHAKE stats (type/ave/delta) on step 188000 - 2 1.09006 2.42696e-06 - 4 0.945048 0 - 5 1.00005 8.85107e-06 - 6 109.47 0.00091456 ----------------- Step 188000 ----- CPU = 511.9809 (sec) ---------------- -TotEng = -3346.7194 KinEng = 636.7620 Temp = 293.9731 -PotEng = -3983.4814 E_bond = 0.4150 E_angle = 2.6654 -E_dihed = 1.8234 E_impro = 0.0000 E_vdwl = 765.6696 -E_coul = 14705.4106 E_long = -19459.4655 Press = 601.0924 -Volume = 10916.9613 -SHAKE stats (type/ave/delta) on step 189000 - 2 1.09002 1.40774e-07 - 4 0.945021 0 - 5 1.00002 5.30675e-06 - 6 109.47 0.000430727 ----------------- Step 189000 ----- CPU = 514.9147 (sec) ---------------- -TotEng = -3412.6425 KinEng = 620.6166 Temp = 286.5193 -PotEng = -4033.2590 E_bond = 1.1649 E_angle = 3.5453 -E_dihed = 0.5162 E_impro = 0.0000 E_vdwl = 746.1472 -E_coul = 14673.8993 E_long = -19458.5321 Press = -438.2713 -Volume = 10845.5740 -SHAKE stats (type/ave/delta) on step 190000 - 2 1.08994 1.69763e-06 - 4 0.944945 0 - 5 0.999943 7.82275e-06 - 6 109.47 0.000865487 ----------------- Step 190000 ----- CPU = 517.7559 (sec) ---------------- -TotEng = -3417.8160 KinEng = 630.0876 Temp = 290.8917 -PotEng = -4047.9036 E_bond = 0.1633 E_angle = 3.0480 -E_dihed = 0.0980 E_impro = 0.0000 E_vdwl = 773.7939 -E_coul = 14634.8538 E_long = -19459.8606 Press = -40.3336 -Volume = 10860.7767 -SHAKE stats (type/ave/delta) on step 191000 - 2 1.09002 1.02061e-06 - 4 0.945016 0 - 5 1.00002 5.12875e-06 - 6 109.47 0.000527182 ----------------- Step 191000 ----- CPU = 520.7277 (sec) ---------------- -TotEng = -3395.2827 KinEng = 653.8014 Temp = 301.8396 -PotEng = -4049.0841 E_bond = 0.0274 E_angle = 3.4096 -E_dihed = 1.4733 E_impro = 0.0000 E_vdwl = 709.1326 -E_coul = 14698.0104 E_long = -19461.1374 Press = -1441.6131 -Volume = 10959.4672 -SHAKE stats (type/ave/delta) on step 192000 - 2 1.09006 1.25225e-06 - 4 0.945053 0 - 5 1.00006 7.49549e-06 - 6 109.47 0.000534165 ----------------- Step 192000 ----- CPU = 523.5951 (sec) ---------------- -TotEng = -3387.2793 KinEng = 657.8198 Temp = 303.6948 -PotEng = -4045.0991 E_bond = 1.5448 E_angle = 2.0383 -E_dihed = 0.6696 E_impro = 0.0000 E_vdwl = 766.0695 -E_coul = 14644.6857 E_long = -19460.1070 Press = 152.2151 -Volume = 10837.9514 -SHAKE stats (type/ave/delta) on step 193000 - 2 1.09009 1.63778e-06 - 4 0.94508 0 - 5 1.00009 6.25176e-06 - 6 109.47 0.000489956 ----------------- Step 193000 ----- CPU = 526.5141 (sec) ---------------- -TotEng = -3387.9505 KinEng = 653.3738 Temp = 301.6422 -PotEng = -4041.3242 E_bond = 0.2545 E_angle = 2.2588 -E_dihed = 1.1720 E_impro = 0.0000 E_vdwl = 728.7280 -E_coul = 14682.9233 E_long = -19456.6609 Press = -291.9944 -Volume = 10749.6380 -SHAKE stats (type/ave/delta) on step 194000 - 2 1.09007 3.05483e-06 - 4 0.94506 0 - 5 1.00006 7.74286e-06 - 6 109.47 0.000623055 ----------------- Step 194000 ----- CPU = 529.4024 (sec) ---------------- -TotEng = -3302.3436 KinEng = 658.2621 Temp = 303.8990 -PotEng = -3960.6057 E_bond = 0.6391 E_angle = 3.3090 -E_dihed = 0.1508 E_impro = 0.0000 E_vdwl = 696.9199 -E_coul = 14796.4695 E_long = -19458.0940 Press = -667.9391 -Volume = 10815.4288 -SHAKE stats (type/ave/delta) on step 195000 - 2 1.08999 7.02981e-07 - 4 0.944991 0 - 5 0.999991 4.21187e-06 - 6 109.47 0.000461249 ----------------- Step 195000 ----- CPU = 532.2690 (sec) ---------------- -TotEng = -3290.1191 KinEng = 656.8624 Temp = 303.2528 -PotEng = -3946.9815 E_bond = 0.6619 E_angle = 2.8609 -E_dihed = 0.8783 E_impro = 0.0000 E_vdwl = 698.6491 -E_coul = 14810.0406 E_long = -19460.0723 Press = -1011.4882 -Volume = 11344.5619 -SHAKE stats (type/ave/delta) on step 196000 - 2 1.09009 3.37905e-07 - 4 0.945079 0 - 5 1.00008 4.30135e-06 - 6 109.47 0.000399243 ----------------- Step 196000 ----- CPU = 535.1300 (sec) ---------------- -TotEng = -3418.9473 KinEng = 632.5817 Temp = 292.0432 -PotEng = -4051.5290 E_bond = 1.0356 E_angle = 3.2413 -E_dihed = 0.1203 E_impro = 0.0000 E_vdwl = 807.5582 -E_coul = 14595.5128 E_long = -19458.9972 Press = 648.0350 -Volume = 10798.1933 -SHAKE stats (type/ave/delta) on step 197000 - 2 1.09009 1.05928e-07 - 4 0.945077 0 - 5 1.00008 3.44408e-06 - 6 109.47 0.000360129 ----------------- Step 197000 ----- CPU = 538.0433 (sec) ---------------- -TotEng = -3344.0022 KinEng = 681.7051 Temp = 314.7219 -PotEng = -4025.7072 E_bond = 0.0858 E_angle = 2.7816 -E_dihed = 0.5267 E_impro = 0.0000 E_vdwl = 788.3437 -E_coul = 14642.2164 E_long = -19459.6614 Press = 284.1911 -Volume = 11124.7803 -SHAKE stats (type/ave/delta) on step 198000 - 2 1.08995 9.66334e-07 - 4 0.944955 0 - 5 0.999952 7.10471e-06 - 6 109.47 0.000697761 ----------------- Step 198000 ----- CPU = 540.9814 (sec) ---------------- -TotEng = -3362.6360 KinEng = 660.0432 Temp = 304.7213 -PotEng = -4022.6792 E_bond = 0.6091 E_angle = 1.7618 -E_dihed = 0.3758 E_impro = 0.0000 E_vdwl = 741.9640 -E_coul = 14690.9194 E_long = -19458.3092 Press = -408.4661 -Volume = 10912.4019 -SHAKE stats (type/ave/delta) on step 199000 - 2 1.09006 5.10502e-07 - 4 0.94505 0 - 5 1.00005 5.69278e-06 - 6 109.47 0.000507024 ----------------- Step 199000 ----- CPU = 543.8190 (sec) ---------------- -TotEng = -3400.4143 KinEng = 629.2157 Temp = 290.4892 -PotEng = -4029.6301 E_bond = 0.0620 E_angle = 3.1092 -E_dihed = 0.9791 E_impro = 0.0000 E_vdwl = 800.3738 -E_coul = 14625.7561 E_long = -19459.9103 Press = 256.1492 -Volume = 11151.6821 -SHAKE stats (type/ave/delta) on step 200000 - 2 1.08997 2.92252e-06 - 4 0.944975 0 - 5 0.999975 1.64273e-05 - 6 109.47 0.00168473 ----------------- Step 200000 ----- CPU = 546.7019 (sec) ---------------- -TotEng = -3385.6784 KinEng = 649.4002 Temp = 299.8077 -PotEng = -4035.0785 E_bond = 1.0174 E_angle = 2.2324 -E_dihed = 0.3367 E_impro = 0.0000 E_vdwl = 769.1386 -E_coul = 14653.2430 E_long = -19461.0466 Press = 94.3847 -Volume = 10898.4988 -SHAKE stats (type/ave/delta) on step 201000 - 2 1.09004 7.53478e-07 - 4 0.945035 0 - 5 1.00004 5.14294e-06 - 6 109.47 0.000371104 ----------------- Step 201000 ----- CPU = 549.7059 (sec) ---------------- -TotEng = -3404.6124 KinEng = 645.1091 Temp = 297.8267 -PotEng = -4049.7215 E_bond = 0.0101 E_angle = 3.7739 -E_dihed = 1.3747 E_impro = 0.0000 E_vdwl = 781.5914 -E_coul = 14622.9965 E_long = -19459.4682 Press = 124.8549 -Volume = 10876.5839 -SHAKE stats (type/ave/delta) on step 202000 - 2 1.09003 3.75903e-07 - 4 0.945025 0 - 5 1.00003 4.32677e-06 - 6 109.47 0.000421092 ----------------- Step 202000 ----- CPU = 552.7276 (sec) ---------------- -TotEng = -3407.3310 KinEng = 636.2218 Temp = 293.7237 -PotEng = -4043.5528 E_bond = 0.0400 E_angle = 2.3229 -E_dihed = 0.3705 E_impro = 0.0000 E_vdwl = 740.7393 -E_coul = 14673.4714 E_long = -19460.4970 Press = -747.7678 -Volume = 10947.2159 -SHAKE stats (type/ave/delta) on step 203000 - 2 1.08999 3.4359e-07 - 4 0.944991 0 - 5 0.999992 4.89384e-06 - 6 109.47 0.000358298 ----------------- Step 203000 ----- CPU = 555.5628 (sec) ---------------- -TotEng = -3343.0954 KinEng = 664.2807 Temp = 306.6776 -PotEng = -4007.3761 E_bond = 0.1939 E_angle = 2.7949 -E_dihed = 0.1248 E_impro = 0.0000 E_vdwl = 774.3552 -E_coul = 14675.9417 E_long = -19460.7866 Press = 294.7674 -Volume = 10984.8229 -SHAKE stats (type/ave/delta) on step 204000 - 2 1.09 1.99923e-07 - 4 0.944998 0 - 5 0.999999 4.52082e-06 - 6 109.47 0.000380895 ----------------- Step 204000 ----- CPU = 558.4328 (sec) ---------------- -TotEng = -3397.5580 KinEng = 663.7265 Temp = 306.4218 -PotEng = -4061.2845 E_bond = 0.2672 E_angle = 4.6545 -E_dihed = 0.8573 E_impro = 0.0000 E_vdwl = 799.7168 -E_coul = 14588.0090 E_long = -19454.7893 Press = 234.9510 -Volume = 11051.1062 -SHAKE stats (type/ave/delta) on step 205000 - 2 1.08995 1.77426e-07 - 4 0.944957 0 - 5 0.999955 4.19462e-06 - 6 109.47 0.000378392 ----------------- Step 205000 ----- CPU = 561.3302 (sec) ---------------- -TotEng = -3394.1000 KinEng = 634.1772 Temp = 292.7798 -PotEng = -4028.2772 E_bond = 0.2967 E_angle = 2.0040 -E_dihed = 0.1705 E_impro = 0.0000 E_vdwl = 802.0532 -E_coul = 14624.3435 E_long = -19457.1451 Press = 662.6146 -Volume = 10900.3056 -SHAKE stats (type/ave/delta) on step 206000 - 2 1.08992 6.0567e-07 - 4 0.944929 0 - 5 0.999925 8.54573e-06 - 6 109.47 0.000695662 ----------------- Step 206000 ----- CPU = 564.1806 (sec) ---------------- -TotEng = -3415.7989 KinEng = 640.4835 Temp = 295.6912 -PotEng = -4056.2824 E_bond = 0.7549 E_angle = 5.2896 -E_dihed = 0.2585 E_impro = 0.0000 E_vdwl = 744.2845 -E_coul = 14654.2329 E_long = -19461.1028 Press = -1015.8758 -Volume = 11168.7788 -SHAKE stats (type/ave/delta) on step 207000 - 2 1.09001 2.86681e-06 - 4 0.945011 0 - 5 1.00001 1.14407e-05 - 6 109.47 0.000886968 ----------------- Step 207000 ----- CPU = 567.1293 (sec) ---------------- -TotEng = -3363.3976 KinEng = 668.1823 Temp = 308.4789 -PotEng = -4031.5799 E_bond = 0.0876 E_angle = 1.3337 -E_dihed = 1.3494 E_impro = 0.0000 E_vdwl = 778.9117 -E_coul = 14645.0143 E_long = -19458.2766 Press = 385.8809 -Volume = 10993.2517 -SHAKE stats (type/ave/delta) on step 208000 - 2 1.08995 9.17371e-07 - 4 0.944953 0 - 5 0.999952 4.94714e-06 - 6 109.47 0.000465036 ----------------- Step 208000 ----- CPU = 570.0705 (sec) ---------------- -TotEng = -3353.9873 KinEng = 643.5489 Temp = 297.1064 -PotEng = -3997.5361 E_bond = 0.4835 E_angle = 5.3239 -E_dihed = 0.2264 E_impro = 0.0000 E_vdwl = 746.2455 -E_coul = 14709.9435 E_long = -19459.7589 Press = -467.3970 -Volume = 11118.2220 -SHAKE stats (type/ave/delta) on step 209000 - 2 1.08994 2.27645e-07 - 4 0.944947 0 - 5 0.999945 4.56632e-06 - 6 109.47 0.00043758 ----------------- Step 209000 ----- CPU = 572.9830 (sec) ---------------- -TotEng = -3425.8821 KinEng = 628.5473 Temp = 290.1806 -PotEng = -4054.4294 E_bond = 1.2541 E_angle = 3.1635 -E_dihed = 0.2162 E_impro = 0.0000 E_vdwl = 821.3646 -E_coul = 14578.1084 E_long = -19458.5362 Press = 1400.6956 -Volume = 10532.3028 -SHAKE stats (type/ave/delta) on step 210000 - 2 1.09004 1.98475e-06 - 4 0.945036 0 - 5 1.00004 1.31373e-05 - 6 109.47 0.00103721 ----------------- Step 210000 ----- CPU = 575.8512 (sec) ---------------- -TotEng = -3394.2950 KinEng = 689.1300 Temp = 318.1498 -PotEng = -4083.4250 E_bond = 0.2987 E_angle = 4.0463 -E_dihed = 0.1167 E_impro = 0.0000 E_vdwl = 786.7796 -E_coul = 14585.9331 E_long = -19460.5994 Press = 422.4955 -Volume = 10732.6754 -SHAKE stats (type/ave/delta) on step 211000 - 2 1.08994 3.30614e-07 - 4 0.94495 0 - 5 0.999947 4.2767e-06 - 6 109.47 0.000358131 ----------------- Step 211000 ----- CPU = 578.7337 (sec) ---------------- -TotEng = -3350.3318 KinEng = 661.2270 Temp = 305.2678 -PotEng = -4011.5589 E_bond = 0.4606 E_angle = 2.8306 -E_dihed = 1.0930 E_impro = 0.0000 E_vdwl = 778.3254 -E_coul = 14667.2987 E_long = -19461.5673 Press = 140.6661 -Volume = 10947.0062 -SHAKE stats (type/ave/delta) on step 212000 - 2 1.08997 2.65038e-06 - 4 0.944972 0 - 5 0.999971 8.06909e-06 - 6 109.47 0.000795902 ----------------- Step 212000 ----- CPU = 581.7227 (sec) ---------------- -TotEng = -3414.7018 KinEng = 640.9378 Temp = 295.9009 -PotEng = -4055.6396 E_bond = 0.5656 E_angle = 1.3222 -E_dihed = 0.4939 E_impro = 0.0000 E_vdwl = 835.4211 -E_coul = 14566.1170 E_long = -19459.5594 Press = 1255.1825 -Volume = 10905.0925 -SHAKE stats (type/ave/delta) on step 213000 - 2 1.09005 8.43159e-07 - 4 0.945045 0 - 5 1.00005 1.00085e-05 - 6 109.47 0.000631758 ----------------- Step 213000 ----- CPU = 584.5095 (sec) ---------------- -TotEng = -3385.7545 KinEng = 648.6643 Temp = 299.4680 -PotEng = -4034.4188 E_bond = 0.0891 E_angle = 6.6945 -E_dihed = 0.1547 E_impro = 0.0000 E_vdwl = 779.9288 -E_coul = 14635.9489 E_long = -19457.2347 Press = 113.7676 -Volume = 10965.0923 -SHAKE stats (type/ave/delta) on step 214000 - 2 1.09007 6.72246e-07 - 4 0.945062 0 - 5 1.00007 8.31148e-06 - 6 109.47 0.000726065 ----------------- Step 214000 ----- CPU = 587.2099 (sec) ---------------- -TotEng = -3425.1897 KinEng = 659.4864 Temp = 304.4642 -PotEng = -4084.6761 E_bond = 0.1088 E_angle = 4.0652 -E_dihed = 0.2455 E_impro = 0.0000 E_vdwl = 851.0412 -E_coul = 14518.8620 E_long = -19458.9987 Press = 1145.7078 -Volume = 11032.8647 -SHAKE stats (type/ave/delta) on step 215000 - 2 1.08999 4.24432e-07 - 4 0.944987 0 - 5 0.999987 4.10508e-06 - 6 109.47 0.000392625 ----------------- Step 215000 ----- CPU = 589.9800 (sec) ---------------- -TotEng = -3327.7673 KinEng = 659.9487 Temp = 304.6777 -PotEng = -3987.7161 E_bond = 0.2190 E_angle = 4.1732 -E_dihed = 0.5265 E_impro = 0.0000 E_vdwl = 756.9385 -E_coul = 14707.8511 E_long = -19457.4244 Press = 176.1796 -Volume = 10991.7868 -SHAKE stats (type/ave/delta) on step 216000 - 2 1.09005 3.45156e-06 - 4 0.945047 0 - 5 1.00005 9.01241e-06 - 6 109.47 0.00100723 ----------------- Step 216000 ----- CPU = 592.6591 (sec) ---------------- -TotEng = -3425.6797 KinEng = 625.7368 Temp = 288.8831 -PotEng = -4051.4165 E_bond = 0.3513 E_angle = 3.2554 -E_dihed = 0.1150 E_impro = 0.0000 E_vdwl = 793.0894 -E_coul = 14611.4728 E_long = -19459.7005 Press = 130.6747 -Volume = 10963.1356 -SHAKE stats (type/ave/delta) on step 217000 - 2 1.0899 3.12046e-07 - 4 0.944914 0 - 5 0.99991 5.35406e-06 - 6 109.47 0.00046295 ----------------- Step 217000 ----- CPU = 595.3590 (sec) ---------------- -TotEng = -3394.3192 KinEng = 659.9097 Temp = 304.6597 -PotEng = -4054.2289 E_bond = 0.1880 E_angle = 3.0353 -E_dihed = 0.9759 E_impro = 0.0000 E_vdwl = 799.8853 -E_coul = 14599.7759 E_long = -19458.0893 Press = 364.1367 -Volume = 11021.5138 -SHAKE stats (type/ave/delta) on step 218000 - 2 1.08997 2.35709e-07 - 4 0.944976 0 - 5 0.999975 4.85283e-06 - 6 109.47 0.000418276 ----------------- Step 218000 ----- CPU = 598.0469 (sec) ---------------- -TotEng = -3329.2265 KinEng = 649.8518 Temp = 300.0163 -PotEng = -3979.0782 E_bond = 0.3751 E_angle = 3.3746 -E_dihed = 0.3020 E_impro = 0.0000 E_vdwl = 750.5984 -E_coul = 14723.8907 E_long = -19457.6191 Press = 331.6604 -Volume = 10870.8296 -SHAKE stats (type/ave/delta) on step 219000 - 2 1.09002 2.75258e-07 - 4 0.945013 0 - 5 1.00002 4.36587e-06 - 6 109.47 0.000430968 ----------------- Step 219000 ----- CPU = 600.8047 (sec) ---------------- -TotEng = -3419.8841 KinEng = 647.6225 Temp = 298.9871 -PotEng = -4067.5066 E_bond = 0.4614 E_angle = 4.5907 -E_dihed = 0.5066 E_impro = 0.0000 E_vdwl = 817.0505 -E_coul = 14568.7111 E_long = -19458.8269 Press = 634.0428 -Volume = 11005.0530 -SHAKE stats (type/ave/delta) on step 220000 - 2 1.08999 1.94386e-07 - 4 0.944994 0 - 5 0.999995 3.88209e-06 - 6 109.47 0.000351109 ----------------- Step 220000 ----- CPU = 603.5019 (sec) ---------------- -TotEng = -3428.4133 KinEng = 591.6126 Temp = 273.1290 -PotEng = -4020.0259 E_bond = 0.6257 E_angle = 1.8848 -E_dihed = 0.7423 E_impro = 0.0000 E_vdwl = 715.8227 -E_coul = 14718.6594 E_long = -19457.7607 Press = -1123.2735 -Volume = 11066.9072 -SHAKE stats (type/ave/delta) on step 221000 - 2 1.09008 1.68589e-06 - 4 0.945069 0 - 5 1.00007 7.44279e-06 - 6 109.47 0.000667545 ----------------- Step 221000 ----- CPU = 606.3943 (sec) ---------------- -TotEng = -3392.8155 KinEng = 638.5007 Temp = 294.7758 -PotEng = -4031.3161 E_bond = 2.1748 E_angle = 2.6676 -E_dihed = 0.0605 E_impro = 0.0000 E_vdwl = 774.8507 -E_coul = 14649.5929 E_long = -19460.6626 Press = 66.0962 -Volume = 10962.3029 -SHAKE stats (type/ave/delta) on step 222000 - 2 1.08992 1.5137e-06 - 4 0.944932 0 - 5 0.999929 5.38712e-06 - 6 109.47 0.000576722 ----------------- Step 222000 ----- CPU = 609.2516 (sec) ---------------- -TotEng = -3425.3465 KinEng = 589.9124 Temp = 272.3441 -PotEng = -4015.2589 E_bond = 0.4724 E_angle = 2.0539 -E_dihed = 3.2460 E_impro = 0.0000 E_vdwl = 731.4686 -E_coul = 14707.9588 E_long = -19460.4586 Press = -1129.3419 -Volume = 11297.0481 -SHAKE stats (type/ave/delta) on step 223000 - 2 1.08996 1.41118e-06 - 4 0.944967 0 - 5 0.999966 5.35511e-06 - 6 109.47 0.000439631 ----------------- Step 223000 ----- CPU = 612.0323 (sec) ---------------- -TotEng = -3402.6147 KinEng = 628.4854 Temp = 290.1521 -PotEng = -4031.1001 E_bond = 0.0451 E_angle = 3.9913 -E_dihed = 0.2312 E_impro = 0.0000 E_vdwl = 781.3813 -E_coul = 14642.4901 E_long = -19459.2393 Press = 291.9202 -Volume = 10901.7019 -SHAKE stats (type/ave/delta) on step 224000 - 2 1.08991 1.88858e-07 - 4 0.944922 0 - 5 0.999919 3.87877e-06 - 6 109.47 0.000367156 ----------------- Step 224000 ----- CPU = 614.7583 (sec) ---------------- -TotEng = -3345.0349 KinEng = 661.8292 Temp = 305.5458 -PotEng = -4006.8641 E_bond = 0.6157 E_angle = 5.2709 -E_dihed = 0.8887 E_impro = 0.0000 E_vdwl = 795.7278 -E_coul = 14647.9570 E_long = -19457.3243 Press = 426.8377 -Volume = 11050.7751 -SHAKE stats (type/ave/delta) on step 225000 - 2 1.08996 2.78683e-06 - 4 0.944967 0 - 5 0.999964 8.78687e-06 - 6 109.47 0.00100823 ----------------- Step 225000 ----- CPU = 617.4566 (sec) ---------------- -TotEng = -3313.6906 KinEng = 660.8554 Temp = 305.0963 -PotEng = -3974.5460 E_bond = 0.6002 E_angle = 5.5074 -E_dihed = 0.6081 E_impro = 0.0000 E_vdwl = 720.2693 -E_coul = 14758.2814 E_long = -19459.8125 Press = -874.7626 -Volume = 11310.3686 -SHAKE stats (type/ave/delta) on step 226000 - 2 1.09003 4.47219e-07 - 4 0.945028 0 - 5 1.00003 5.63504e-06 - 6 109.47 0.000373029 ----------------- Step 226000 ----- CPU = 620.2104 (sec) ---------------- -TotEng = -3350.0834 KinEng = 651.5946 Temp = 300.8209 -PotEng = -4001.6781 E_bond = 0.0685 E_angle = 2.3123 -E_dihed = 0.4132 E_impro = 0.0000 E_vdwl = 780.6503 -E_coul = 14672.4664 E_long = -19457.5888 Press = 558.0139 -Volume = 10896.4138 -SHAKE stats (type/ave/delta) on step 227000 - 2 1.08997 1.21699e-06 - 4 0.944972 0 - 5 0.999975 1.07225e-05 - 6 109.47 0.000891917 ----------------- Step 227000 ----- CPU = 622.8756 (sec) ---------------- -TotEng = -3333.9053 KinEng = 661.5838 Temp = 305.4325 -PotEng = -3995.4891 E_bond = 1.2020 E_angle = 2.9656 -E_dihed = 0.9499 E_impro = 0.0000 E_vdwl = 757.4512 -E_coul = 14699.4147 E_long = -19457.4724 Press = -13.7284 -Volume = 10945.4042 -SHAKE stats (type/ave/delta) on step 228000 - 2 1.08991 1.37767e-07 - 4 0.944922 0 - 5 0.999919 3.91663e-06 - 6 109.47 0.000413399 ----------------- Step 228000 ----- CPU = 625.5748 (sec) ---------------- -TotEng = -3319.0296 KinEng = 670.5377 Temp = 309.5663 -PotEng = -3989.5673 E_bond = 0.0309 E_angle = 3.8988 -E_dihed = 1.5185 E_impro = 0.0000 E_vdwl = 774.2813 -E_coul = 14690.1791 E_long = -19459.4758 Press = 296.6350 -Volume = 11136.5404 -SHAKE stats (type/ave/delta) on step 229000 - 2 1.09002 4.00388e-07 - 4 0.945021 0 - 5 1.00002 3.77824e-06 - 6 109.47 0.000363677 ----------------- Step 229000 ----- CPU = 628.2215 (sec) ---------------- -TotEng = -3319.2303 KinEng = 698.0292 Temp = 322.2582 -PotEng = -4017.2595 E_bond = 0.5689 E_angle = 3.3897 -E_dihed = 0.9797 E_impro = 0.0000 E_vdwl = 780.2166 -E_coul = 14652.6294 E_long = -19455.0439 Press = 573.4829 -Volume = 10861.9965 -SHAKE stats (type/ave/delta) on step 230000 - 2 1.08989 4.00756e-07 - 4 0.944901 0 - 5 0.999896 5.67354e-06 - 6 109.47 0.000480169 ----------------- Step 230000 ----- CPU = 630.8173 (sec) ---------------- -TotEng = -3313.8361 KinEng = 642.6588 Temp = 296.6955 -PotEng = -3956.4950 E_bond = 0.0134 E_angle = 4.2249 -E_dihed = 1.6297 E_impro = 0.0000 E_vdwl = 789.2967 -E_coul = 14707.1138 E_long = -19458.7735 Press = 1090.4813 -Volume = 10885.8648 -SHAKE stats (type/ave/delta) on step 231000 - 2 1.09016 3.64265e-06 - 4 0.945135 0 - 5 1.00014 7.41487e-06 - 6 109.47 0.000641479 ----------------- Step 231000 ----- CPU = 633.4727 (sec) ---------------- -TotEng = -3410.1807 KinEng = 635.0095 Temp = 293.1640 -PotEng = -4045.1902 E_bond = 0.3167 E_angle = 2.3168 -E_dihed = 0.6046 E_impro = 0.0000 E_vdwl = 785.4627 -E_coul = 14626.7381 E_long = -19460.6291 Press = 87.7270 -Volume = 11075.6237 -SHAKE stats (type/ave/delta) on step 232000 - 2 1.08993 1.84166e-06 - 4 0.944937 0 - 5 0.999934 1.07087e-05 - 6 109.47 0.000838934 ----------------- Step 232000 ----- CPU = 636.1405 (sec) ---------------- -TotEng = -3355.2711 KinEng = 675.2598 Temp = 311.7464 -PotEng = -4030.5309 E_bond = 0.8352 E_angle = 3.2486 -E_dihed = 0.3975 E_impro = 0.0000 E_vdwl = 792.7358 -E_coul = 14630.1990 E_long = -19457.9470 Press = 0.8895 -Volume = 11068.9556 -SHAKE stats (type/ave/delta) on step 233000 - 2 1.09003 4.44425e-07 - 4 0.945029 0 - 5 1.00003 5.12947e-06 - 6 109.47 0.000553892 ----------------- Step 233000 ----- CPU = 638.7905 (sec) ---------------- -TotEng = -3382.1316 KinEng = 652.1796 Temp = 301.0909 -PotEng = -4034.3113 E_bond = 0.0342 E_angle = 5.7132 -E_dihed = 0.0939 E_impro = 0.0000 E_vdwl = 838.0254 -E_coul = 14582.4158 E_long = -19460.5937 Press = 1395.7755 -Volume = 10959.6791 -SHAKE stats (type/ave/delta) on step 234000 - 2 1.09003 1.40298e-06 - 4 0.945027 0 - 5 1.00003 7.13525e-06 - 6 109.47 0.000628362 ----------------- Step 234000 ----- CPU = 641.4985 (sec) ---------------- -TotEng = -3253.4114 KinEng = 686.8365 Temp = 317.0909 -PotEng = -3940.2479 E_bond = 0.9292 E_angle = 2.7204 -E_dihed = 0.1628 E_impro = 0.0000 E_vdwl = 732.8132 -E_coul = 14781.5216 E_long = -19458.3950 Press = -278.7853 -Volume = 11339.1638 -SHAKE stats (type/ave/delta) on step 235000 - 2 1.08999 3.15258e-08 - 4 0.944992 0 - 5 0.999993 4.06474e-06 - 6 109.47 0.000339754 ----------------- Step 235000 ----- CPU = 644.4482 (sec) ---------------- -TotEng = -3372.4055 KinEng = 645.4599 Temp = 297.9887 -PotEng = -4017.8654 E_bond = 0.2317 E_angle = 2.5506 -E_dihed = 0.1655 E_impro = 0.0000 E_vdwl = 721.1417 -E_coul = 14717.9721 E_long = -19459.9271 Press = -704.5003 -Volume = 11077.5201 -SHAKE stats (type/ave/delta) on step 236000 - 2 1.09003 7.18171e-07 - 4 0.945025 0 - 5 1.00003 4.56384e-06 - 6 109.47 0.000455633 ----------------- Step 236000 ----- CPU = 647.2209 (sec) ---------------- -TotEng = -3416.4741 KinEng = 638.5219 Temp = 294.7856 -PotEng = -4054.9959 E_bond = 1.2990 E_angle = 2.9402 -E_dihed = 0.9785 E_impro = 0.0000 E_vdwl = 754.8601 -E_coul = 14643.8536 E_long = -19458.9274 Press = -682.7986 -Volume = 11076.7645 -SHAKE stats (type/ave/delta) on step 237000 - 2 1.09005 5.1642e-07 - 4 0.945046 0 - 5 1.00005 6.52795e-06 - 6 109.47 0.000537292 ----------------- Step 237000 ----- CPU = 649.9715 (sec) ---------------- -TotEng = -3369.2735 KinEng = 640.6519 Temp = 295.7690 -PotEng = -4009.9254 E_bond = 0.1865 E_angle = 3.8510 -E_dihed = 0.1135 E_impro = 0.0000 E_vdwl = 762.0140 -E_coul = 14684.5307 E_long = -19460.6210 Press = 365.1973 -Volume = 10811.3826 -SHAKE stats (type/ave/delta) on step 238000 - 2 1.09004 1.20895e-06 - 4 0.945031 0 - 5 1.00003 8.33991e-06 - 6 109.47 0.000506633 ----------------- Step 238000 ----- CPU = 652.6410 (sec) ---------------- -TotEng = -3392.5222 KinEng = 629.1903 Temp = 290.4775 -PotEng = -4021.7124 E_bond = 0.2936 E_angle = 5.0635 -E_dihed = 0.2429 E_impro = 0.0000 E_vdwl = 741.4023 -E_coul = 14690.6447 E_long = -19459.3594 Press = -799.6196 -Volume = 11010.2537 -SHAKE stats (type/ave/delta) on step 239000 - 2 1.08992 7.49274e-07 - 4 0.944926 0 - 5 0.999924 5.63412e-06 - 6 109.47 0.000497183 ----------------- Step 239000 ----- CPU = 655.2737 (sec) ---------------- -TotEng = -3440.6373 KinEng = 628.2293 Temp = 290.0338 -PotEng = -4068.8666 E_bond = 0.9220 E_angle = 4.7351 -E_dihed = 0.3994 E_impro = 0.0000 E_vdwl = 788.8089 -E_coul = 14596.8611 E_long = -19460.5931 Press = 256.6902 -Volume = 10740.8982 -SHAKE stats (type/ave/delta) on step 240000 - 2 1.09006 1.66353e-06 - 4 0.945048 0 - 5 1.00005 1.0931e-05 - 6 109.47 0.000706268 ----------------- Step 240000 ----- CPU = 657.9987 (sec) ---------------- -TotEng = -3410.9459 KinEng = 662.0914 Temp = 305.6669 -PotEng = -4073.0373 E_bond = 0.7397 E_angle = 3.6099 -E_dihed = 0.1642 E_impro = 0.0000 E_vdwl = 761.9954 -E_coul = 14619.1071 E_long = -19458.6535 Press = -259.4679 -Volume = 10768.9917 -SHAKE stats (type/ave/delta) on step 241000 - 2 1.09004 2.38557e-07 - 4 0.945032 2.77556e-15 - 5 1.00003 4.5982e-06 - 6 109.47 0.000385598 ----------------- Step 241000 ----- CPU = 660.6457 (sec) ---------------- -TotEng = -3425.5892 KinEng = 617.8241 Temp = 285.2301 -PotEng = -4043.4134 E_bond = 0.7122 E_angle = 3.0630 -E_dihed = 0.8897 E_impro = 0.0000 E_vdwl = 745.5112 -E_coul = 14665.4112 E_long = -19459.0009 Press = -650.1808 -Volume = 10969.9379 -SHAKE stats (type/ave/delta) on step 242000 - 2 1.09005 1.61165e-06 - 4 0.945044 0 - 5 1.00005 1.2155e-05 - 6 109.47 0.000759791 ----------------- Step 242000 ----- CPU = 663.3413 (sec) ---------------- -TotEng = -3391.2075 KinEng = 632.9609 Temp = 292.2182 -PotEng = -4024.1684 E_bond = 0.6165 E_angle = 1.8742 -E_dihed = 2.7135 E_impro = 0.0000 E_vdwl = 799.4851 -E_coul = 14631.7998 E_long = -19460.6575 Press = 687.3678 -Volume = 10966.6901 -SHAKE stats (type/ave/delta) on step 243000 - 2 1.09006 2.00745e-07 - 4 0.945053 0 - 5 1.00006 4.41261e-06 - 6 109.47 0.000418287 ----------------- Step 243000 ----- CPU = 666.0788 (sec) ---------------- -TotEng = -3366.4774 KinEng = 673.5065 Temp = 310.9369 -PotEng = -4039.9839 E_bond = 0.4415 E_angle = 4.4638 -E_dihed = 0.0769 E_impro = 0.0000 E_vdwl = 795.3913 -E_coul = 14619.1563 E_long = -19459.5137 Press = 529.6850 -Volume = 10902.1669 -SHAKE stats (type/ave/delta) on step 244000 - 2 1.08994 3.23183e-07 - 4 0.944946 0 - 5 0.999943 5.07132e-06 - 6 109.47 0.000525865 ----------------- Step 244000 ----- CPU = 668.8868 (sec) ---------------- -TotEng = -3391.6723 KinEng = 653.8859 Temp = 301.8787 -PotEng = -4045.5582 E_bond = 0.2428 E_angle = 5.9370 -E_dihed = 0.3528 E_impro = 0.0000 E_vdwl = 727.5799 -E_coul = 14680.8564 E_long = -19460.5271 Press = -1135.4131 -Volume = 11001.8153 -SHAKE stats (type/ave/delta) on step 245000 - 2 1.08998 2.11476e-06 - 4 0.944983 0 - 5 0.999983 7.90204e-06 - 6 109.47 0.000604389 ----------------- Step 245000 ----- CPU = 671.7857 (sec) ---------------- -TotEng = -3320.1309 KinEng = 680.1181 Temp = 313.9893 -PotEng = -4000.2490 E_bond = 0.4469 E_angle = 6.3338 -E_dihed = 0.2135 E_impro = 0.0000 E_vdwl = 751.1321 -E_coul = 14701.3774 E_long = -19459.7526 Press = 189.3832 -Volume = 10884.8358 -SHAKE stats (type/ave/delta) on step 246000 - 2 1.09006 1.13475e-06 - 4 0.945051 0 - 5 1.00006 5.51381e-06 - 6 109.47 0.000512036 ----------------- Step 246000 ----- CPU = 674.5452 (sec) ---------------- -TotEng = -3405.5556 KinEng = 611.6712 Temp = 282.3895 -PotEng = -4017.2268 E_bond = 0.7985 E_angle = 3.3254 -E_dihed = 2.8394 E_impro = 0.0000 E_vdwl = 730.6751 -E_coul = 14703.0378 E_long = -19457.9030 Press = -581.1984 -Volume = 10902.7769 -SHAKE stats (type/ave/delta) on step 247000 - 2 1.08996 2.45147e-06 - 4 0.944964 0 - 5 0.999963 1.06365e-05 - 6 109.47 0.00108375 ----------------- Step 247000 ----- CPU = 677.2383 (sec) ---------------- -TotEng = -3387.5931 KinEng = 689.1481 Temp = 318.1581 -PotEng = -4076.7411 E_bond = 0.1297 E_angle = 6.0561 -E_dihed = 0.1136 E_impro = 0.0000 E_vdwl = 787.4016 -E_coul = 14589.3818 E_long = -19459.8240 Press = 311.6778 -Volume = 10770.9015 -SHAKE stats (type/ave/delta) on step 248000 - 2 1.08989 3.5302e-06 - 4 0.944903 0 - 5 0.9999 8.0517e-06 - 6 109.47 0.00106354 ----------------- Step 248000 ----- CPU = 679.9525 (sec) ---------------- -TotEng = -3421.6741 KinEng = 663.5821 Temp = 306.3551 -PotEng = -4085.2563 E_bond = 0.1242 E_angle = 4.0430 -E_dihed = 0.2229 E_impro = 0.0000 E_vdwl = 784.0216 -E_coul = 14587.2795 E_long = -19460.9474 Press = 182.5574 -Volume = 10937.1163 -SHAKE stats (type/ave/delta) on step 249000 - 2 1.09006 6.97571e-08 - 4 0.945055 0 - 5 1.00006 4.55139e-06 - 6 109.47 0.000373083 ----------------- Step 249000 ----- CPU = 682.7971 (sec) ---------------- -TotEng = -3394.4979 KinEng = 672.3943 Temp = 310.4234 -PotEng = -4066.8922 E_bond = 0.2496 E_angle = 3.5670 -E_dihed = 0.7256 E_impro = 0.0000 E_vdwl = 863.4303 -E_coul = 14525.6798 E_long = -19460.5444 Press = 1412.9657 -Volume = 11013.7107 -SHAKE stats (type/ave/delta) on step 250000 - 2 1.09004 1.89467e-06 - 4 0.945033 0 - 5 1.00003 1.6844e-05 - 6 109.47 0.000973375 ----------------- Step 250000 ----- CPU = 685.5122 (sec) ---------------- -TotEng = -3406.1787 KinEng = 637.8225 Temp = 294.4627 -PotEng = -4044.0012 E_bond = 0.0389 E_angle = 6.8117 -E_dihed = 0.3051 E_impro = 0.0000 E_vdwl = 850.4605 -E_coul = 14556.1984 E_long = -19457.8157 Press = 1436.0627 -Volume = 10902.4003 -SHAKE stats (type/ave/delta) on step 251000 - 2 1.08991 5.85416e-07 - 4 0.944926 0 - 5 0.999922 3.74543e-06 - 6 109.47 0.000445251 ----------------- Step 251000 ----- CPU = 688.2553 (sec) ---------------- -TotEng = -3354.0060 KinEng = 667.2649 Temp = 308.0553 -PotEng = -4021.2708 E_bond = 1.0188 E_angle = 4.8111 -E_dihed = 2.0690 E_impro = 0.0000 E_vdwl = 794.5417 -E_coul = 14632.5471 E_long = -19456.2586 Press = 105.8067 -Volume = 11089.6702 -SHAKE stats (type/ave/delta) on step 252000 - 2 1.08995 5.41259e-07 - 4 0.944952 0 - 5 0.999952 7.62649e-06 - 6 109.47 0.000638073 ----------------- Step 252000 ----- CPU = 690.9949 (sec) ---------------- -TotEng = -3468.5999 KinEng = 623.6818 Temp = 287.9344 -PotEng = -4092.2817 E_bond = 0.4074 E_angle = 3.1976 -E_dihed = 0.1323 E_impro = 0.0000 E_vdwl = 769.8542 -E_coul = 14592.7480 E_long = -19458.6210 Press = -769.4629 -Volume = 10995.1570 -SHAKE stats (type/ave/delta) on step 253000 - 2 1.09003 1.71647e-06 - 4 0.945027 0 - 5 1.00003 1.08077e-05 - 6 109.47 0.000932189 ----------------- Step 253000 ----- CPU = 693.7045 (sec) ---------------- -TotEng = -3373.8910 KinEng = 669.5575 Temp = 309.1138 -PotEng = -4043.4485 E_bond = 0.3600 E_angle = 2.1832 -E_dihed = 0.9620 E_impro = 0.0000 E_vdwl = 765.4563 -E_coul = 14643.0608 E_long = -19455.4708 Press = 570.6629 -Volume = 10637.8862 -SHAKE stats (type/ave/delta) on step 254000 - 2 1.0901 5.22336e-07 - 4 0.945086 0 - 5 1.00009 5.38521e-06 - 6 109.47 0.000433969 ----------------- Step 254000 ----- CPU = 696.4824 (sec) ---------------- -TotEng = -3434.3999 KinEng = 629.3958 Temp = 290.5724 -PotEng = -4063.7957 E_bond = 0.3641 E_angle = 3.1558 -E_dihed = 0.8449 E_impro = 0.0000 E_vdwl = 813.3705 -E_coul = 14578.5092 E_long = -19460.0402 Press = 1067.8783 -Volume = 10732.0181 -SHAKE stats (type/ave/delta) on step 255000 - 2 1.09002 1.6299e-06 - 4 0.945016 0 - 5 1.00002 8.17884e-06 - 6 109.47 0.000610206 ----------------- Step 255000 ----- CPU = 699.2320 (sec) ---------------- -TotEng = -3384.0085 KinEng = 646.3798 Temp = 298.4133 -PotEng = -4030.3883 E_bond = 0.7503 E_angle = 1.3277 -E_dihed = 0.1999 E_impro = 0.0000 E_vdwl = 733.2418 -E_coul = 14693.4806 E_long = -19459.3886 Press = -629.5547 -Volume = 10928.8598 -SHAKE stats (type/ave/delta) on step 256000 - 2 1.09008 8.82661e-07 - 4 0.945066 0 - 5 1.00007 5.35494e-06 - 6 109.47 0.000448801 ----------------- Step 256000 ----- CPU = 702.1157 (sec) ---------------- -TotEng = -3373.2011 KinEng = 635.6046 Temp = 293.4388 -PotEng = -4008.8057 E_bond = 0.3340 E_angle = 2.7816 -E_dihed = 0.3271 E_impro = 0.0000 E_vdwl = 775.8748 -E_coul = 14672.5604 E_long = -19460.6836 Press = 769.3708 -Volume = 10739.3904 -SHAKE stats (type/ave/delta) on step 257000 - 2 1.09008 2.18126e-06 - 4 0.945065 0 - 5 1.00007 7.74572e-06 - 6 109.47 0.000572262 ----------------- Step 257000 ----- CPU = 704.8282 (sec) ---------------- -TotEng = -3405.4883 KinEng = 603.4115 Temp = 278.5762 -PotEng = -4008.8998 E_bond = 0.3846 E_angle = 3.0658 -E_dihed = 0.1150 E_impro = 0.0000 E_vdwl = 753.7651 -E_coul = 14695.4379 E_long = -19461.6683 Press = -177.3576 -Volume = 11053.4643 -SHAKE stats (type/ave/delta) on step 258000 - 2 1.08998 7.34369e-08 - 4 0.944985 0 - 5 0.999985 3.70548e-06 - 6 109.47 0.000361951 ----------------- Step 258000 ----- CPU = 707.4789 (sec) ---------------- -TotEng = -3368.3783 KinEng = 635.3495 Temp = 293.3210 -PotEng = -4003.7278 E_bond = 0.0939 E_angle = 2.9305 -E_dihed = 0.5731 E_impro = 0.0000 E_vdwl = 764.8577 -E_coul = 14687.0730 E_long = -19459.2560 Press = 293.0016 -Volume = 10860.0646 -SHAKE stats (type/ave/delta) on step 259000 - 2 1.08999 9.51242e-07 - 4 0.944987 0 - 5 0.999988 5.01088e-06 - 6 109.47 0.000516716 ----------------- Step 259000 ----- CPU = 710.1930 (sec) ---------------- -TotEng = -3365.9235 KinEng = 658.7482 Temp = 304.1234 -PotEng = -4024.6717 E_bond = 0.5355 E_angle = 7.2285 -E_dihed = 0.5865 E_impro = 0.0000 E_vdwl = 754.1738 -E_coul = 14671.1150 E_long = -19458.3110 Press = -259.0998 -Volume = 10907.3840 -SHAKE stats (type/ave/delta) on step 260000 - 2 1.09007 1.37568e-06 - 4 0.945061 0 - 5 1.00007 6.19846e-06 - 6 109.47 0.000644795 ----------------- Step 260000 ----- CPU = 712.9280 (sec) ---------------- -TotEng = -3391.4831 KinEng = 642.0633 Temp = 296.4205 -PotEng = -4033.5464 E_bond = 1.4526 E_angle = 4.4375 -E_dihed = 0.7670 E_impro = 0.0000 E_vdwl = 729.8153 -E_coul = 14688.9942 E_long = -19459.0130 Press = -817.0178 -Volume = 11070.7700 -SHAKE stats (type/ave/delta) on step 261000 - 2 1.09006 1.87996e-06 - 4 0.945048 0 - 5 1.00005 6.27897e-06 - 6 109.47 0.000474913 ----------------- Step 261000 ----- CPU = 715.6639 (sec) ---------------- -TotEng = -3400.2397 KinEng = 644.5798 Temp = 297.5823 -PotEng = -4044.8195 E_bond = 1.4340 E_angle = 4.4692 -E_dihed = 1.4525 E_impro = 0.0000 E_vdwl = 699.7307 -E_coul = 14705.4304 E_long = -19457.3363 Press = -1893.4713 -Volume = 10987.3002 -SHAKE stats (type/ave/delta) on step 262000 - 2 1.09013 1.52433e-06 - 4 0.945111 0 - 5 1.00012 5.76001e-06 - 6 109.47 0.00042995 ----------------- Step 262000 ----- CPU = 718.3514 (sec) ---------------- -TotEng = -3367.5006 KinEng = 657.7404 Temp = 303.6582 -PotEng = -4025.2410 E_bond = 0.0879 E_angle = 3.2659 -E_dihed = 0.1621 E_impro = 0.0000 E_vdwl = 766.6542 -E_coul = 14661.1115 E_long = -19456.5226 Press = -199.4323 -Volume = 11035.8796 -SHAKE stats (type/ave/delta) on step 263000 - 2 1.09008 5.51231e-07 - 4 0.945067 0 - 5 1.00007 6.34323e-06 - 6 109.47 0.000421767 ----------------- Step 263000 ----- CPU = 721.0054 (sec) ---------------- -TotEng = -3416.1065 KinEng = 639.2698 Temp = 295.1309 -PotEng = -4055.3763 E_bond = 1.0262 E_angle = 2.5249 -E_dihed = 0.3394 E_impro = 0.0000 E_vdwl = 804.5635 -E_coul = 14594.9616 E_long = -19458.7919 Press = 457.3549 -Volume = 10877.5611 -SHAKE stats (type/ave/delta) on step 264000 - 2 1.08998 4.19854e-07 - 4 0.944981 0 - 5 0.999981 4.83445e-06 - 6 109.47 0.000485139 ----------------- Step 264000 ----- CPU = 723.6713 (sec) ---------------- -TotEng = -3358.0471 KinEng = 631.0561 Temp = 291.3389 -PotEng = -3989.1032 E_bond = 0.0870 E_angle = 6.2324 -E_dihed = 0.5299 E_impro = 0.0000 E_vdwl = 789.3495 -E_coul = 14672.9213 E_long = -19458.2232 Press = 594.1221 -Volume = 10969.8479 -SHAKE stats (type/ave/delta) on step 265000 - 2 1.0901 2.18347e-06 - 4 0.945088 0 - 5 1.00009 8.96644e-06 - 6 109.47 0.000842572 ----------------- Step 265000 ----- CPU = 726.3761 (sec) ---------------- -TotEng = -3394.7241 KinEng = 656.8841 Temp = 303.2628 -PotEng = -4051.6082 E_bond = 0.2474 E_angle = 5.3309 -E_dihed = 0.0685 E_impro = 0.0000 E_vdwl = 760.3444 -E_coul = 14642.4769 E_long = -19460.0763 Press = -183.5198 -Volume = 10906.8742 -SHAKE stats (type/ave/delta) on step 266000 - 2 1.0899 4.55175e-08 - 4 0.944913 0 - 5 0.999909 3.67167e-06 - 6 109.47 0.00037315 ----------------- Step 266000 ----- CPU = 729.0222 (sec) ---------------- -TotEng = -3333.3613 KinEng = 633.7103 Temp = 292.5642 -PotEng = -3967.0716 E_bond = 1.0740 E_angle = 7.4869 -E_dihed = 0.8775 E_impro = 0.0000 E_vdwl = 775.1731 -E_coul = 14708.9502 E_long = -19460.6333 Press = 364.8842 -Volume = 11187.7601 -SHAKE stats (type/ave/delta) on step 267000 - 2 1.09009 1.75081e-06 - 4 0.945078 0 - 5 1.00008 6.01867e-06 - 6 109.47 0.000480231 ----------------- Step 267000 ----- CPU = 731.6918 (sec) ---------------- -TotEng = -3392.6117 KinEng = 655.4003 Temp = 302.5778 -PotEng = -4048.0120 E_bond = 1.2027 E_angle = 4.6582 -E_dihed = 0.3049 E_impro = 0.0000 E_vdwl = 779.5929 -E_coul = 14623.1722 E_long = -19456.9430 Press = 330.3494 -Volume = 10890.0670 -SHAKE stats (type/ave/delta) on step 268000 - 2 1.08995 9.61541e-07 - 4 0.94496 0 - 5 0.999959 6.12268e-06 - 6 109.47 0.000468264 ----------------- Step 268000 ----- CPU = 734.4204 (sec) ---------------- -TotEng = -3373.0359 KinEng = 644.9586 Temp = 297.7572 -PotEng = -4017.9944 E_bond = 0.8937 E_angle = 8.0046 -E_dihed = 0.8016 E_impro = 0.0000 E_vdwl = 764.2187 -E_coul = 14664.5839 E_long = -19456.4969 Press = -39.7606 -Volume = 10903.7429 -SHAKE stats (type/ave/delta) on step 269000 - 2 1.09 8.12834e-06 - 4 0.945003 0 - 5 1 1.39063e-05 - 6 109.47 0.00113534 ----------------- Step 269000 ----- CPU = 737.2421 (sec) ---------------- -TotEng = -3397.9476 KinEng = 656.7137 Temp = 303.1842 -PotEng = -4054.6613 E_bond = 3.2798 E_angle = 4.5788 -E_dihed = 1.9343 E_impro = 0.0000 E_vdwl = 797.4057 -E_coul = 14597.3423 E_long = -19459.2023 Press = 117.4567 -Volume = 11142.3899 -SHAKE stats (type/ave/delta) on step 270000 - 2 1.09009 1.93963e-06 - 4 0.945079 0 - 5 1.00008 7.87199e-06 - 6 109.47 0.000581557 ----------------- Step 270000 ----- CPU = 739.9388 (sec) ---------------- -TotEng = -3357.3157 KinEng = 655.9395 Temp = 302.8267 -PotEng = -4013.2552 E_bond = 0.0945 E_angle = 3.6426 -E_dihed = 1.1174 E_impro = 0.0000 E_vdwl = 730.5759 -E_coul = 14710.1126 E_long = -19458.7983 Press = -1271.4872 -Volume = 11426.7483 -SHAKE stats (type/ave/delta) on step 271000 - 2 1.08998 3.34414e-07 - 4 0.944984 0 - 5 0.999984 8.15689e-06 - 6 109.47 0.000571738 ----------------- Step 271000 ----- CPU = 742.6295 (sec) ---------------- -TotEng = -3378.2875 KinEng = 679.1094 Temp = 313.5236 -PotEng = -4057.3970 E_bond = 0.6569 E_angle = 6.5447 -E_dihed = 0.9366 E_impro = 0.0000 E_vdwl = 755.2557 -E_coul = 14637.8541 E_long = -19458.6450 Press = -312.8776 -Volume = 10854.4944 -SHAKE stats (type/ave/delta) on step 272000 - 2 1.09 2.15236e-06 - 4 0.945001 0 - 5 1 1.01015e-05 - 6 109.47 0.00090001 ----------------- Step 272000 ----- CPU = 745.4068 (sec) ---------------- -TotEng = -3348.2646 KinEng = 668.5297 Temp = 308.6392 -PotEng = -4016.7942 E_bond = 0.0870 E_angle = 6.0233 -E_dihed = 1.5090 E_impro = 0.0000 E_vdwl = 764.2330 -E_coul = 14670.8739 E_long = -19459.5204 Press = 28.1039 -Volume = 10943.9906 -SHAKE stats (type/ave/delta) on step 273000 - 2 1.09007 5.05659e-07 - 4 0.945064 0 - 5 1.00007 5.3684e-06 - 6 109.47 0.000456366 ----------------- Step 273000 ----- CPU = 748.1037 (sec) ---------------- -TotEng = -3342.0649 KinEng = 667.3440 Temp = 308.0918 -PotEng = -4009.4089 E_bond = 1.3469 E_angle = 3.9584 -E_dihed = 0.3226 E_impro = 0.0000 E_vdwl = 773.0892 -E_coul = 14672.2407 E_long = -19460.3668 Press = 273.6637 -Volume = 10874.4000 -SHAKE stats (type/ave/delta) on step 274000 - 2 1.08997 4.51544e-07 - 4 0.944977 0 - 5 0.999977 4.11357e-06 - 6 109.47 0.000440114 ----------------- Step 274000 ----- CPU = 750.7779 (sec) ---------------- -TotEng = -3313.1803 KinEng = 663.0370 Temp = 306.1034 -PotEng = -3976.2172 E_bond = 0.1709 E_angle = 3.8293 -E_dihed = 0.0627 E_impro = 0.0000 E_vdwl = 787.4882 -E_coul = 14690.0066 E_long = -19457.7749 Press = 940.9285 -Volume = 10836.4761 -SHAKE stats (type/ave/delta) on step 275000 - 2 1.08992 1.13512e-06 - 4 0.944929 0 - 5 0.999929 1.02175e-05 - 6 109.47 0.000626767 ----------------- Step 275000 ----- CPU = 753.4238 (sec) ---------------- -TotEng = -3417.0986 KinEng = 635.5311 Temp = 293.4048 -PotEng = -4052.6297 E_bond = 0.1739 E_angle = 3.6071 -E_dihed = 0.5660 E_impro = 0.0000 E_vdwl = 781.6380 -E_coul = 14617.9325 E_long = -19456.5473 Press = -419.9569 -Volume = 11144.4531 -SHAKE stats (type/ave/delta) on step 276000 - 2 1.08996 1.72628e-07 - 4 0.944965 0 - 5 0.999964 3.76229e-06 - 6 109.47 0.000398532 ----------------- Step 276000 ----- CPU = 756.1202 (sec) ---------------- -TotEng = -3399.7383 KinEng = 651.8832 Temp = 300.9541 -PotEng = -4051.6215 E_bond = 0.0115 E_angle = 3.5538 -E_dihed = 1.4369 E_impro = 0.0000 E_vdwl = 792.3160 -E_coul = 14613.0333 E_long = -19461.9729 Press = 228.6239 -Volume = 11015.8892 -SHAKE stats (type/ave/delta) on step 277000 - 2 1.09009 1.1939e-06 - 4 0.945078 0 - 5 1.00008 9.68407e-06 - 6 109.47 0.000813124 ----------------- Step 277000 ----- CPU = 758.9140 (sec) ---------------- -TotEng = -3372.3289 KinEng = 650.9887 Temp = 300.5411 -PotEng = -4023.3176 E_bond = 1.7132 E_angle = 2.4581 -E_dihed = 0.2953 E_impro = 0.0000 E_vdwl = 807.4012 -E_coul = 14622.6293 E_long = -19457.8148 Press = 998.4560 -Volume = 10845.7038 -SHAKE stats (type/ave/delta) on step 278000 - 2 1.09011 7.3587e-07 - 4 0.945092 0 - 5 1.0001 5.34829e-06 - 6 109.47 0.000586967 ----------------- Step 278000 ----- CPU = 761.6509 (sec) ---------------- -TotEng = -3399.3993 KinEng = 651.1448 Temp = 300.6132 -PotEng = -4050.5441 E_bond = 2.2984 E_angle = 2.6625 -E_dihed = 0.7041 E_impro = 0.0000 E_vdwl = 757.2630 -E_coul = 14642.6988 E_long = -19456.1708 Press = -656.0811 -Volume = 11132.4278 -SHAKE stats (type/ave/delta) on step 279000 - 2 1.09009 5.36004e-07 - 4 0.945079 0 - 5 1.00008 4.22305e-06 - 6 109.47 0.000364156 ----------------- Step 279000 ----- CPU = 764.4313 (sec) ---------------- -TotEng = -3340.9240 KinEng = 645.0675 Temp = 297.8075 -PotEng = -3985.9915 E_bond = 0.7858 E_angle = 2.6078 -E_dihed = 0.6594 E_impro = 0.0000 E_vdwl = 681.4563 -E_coul = 14790.1820 E_long = -19461.6828 Press = -1491.8494 -Volume = 11132.1179 -SHAKE stats (type/ave/delta) on step 280000 - 2 1.09012 3.66388e-07 - 4 0.9451 0 - 5 1.00011 4.3415e-06 - 6 109.47 0.000344948 ----------------- Step 280000 ----- CPU = 767.1444 (sec) ---------------- -TotEng = -3382.4982 KinEng = 649.9898 Temp = 300.0800 -PotEng = -4032.4880 E_bond = 0.3318 E_angle = 2.3104 -E_dihed = 0.4605 E_impro = 0.0000 E_vdwl = 769.0531 -E_coul = 14656.1860 E_long = -19460.8298 Press = 281.7258 -Volume = 10800.6198 -SHAKE stats (type/ave/delta) on step 281000 - 2 1.0901 1.25777e-06 - 4 0.945084 0 - 5 1.00009 6.65026e-06 - 6 109.47 0.00056601 ----------------- Step 281000 ----- CPU = 770.0529 (sec) ---------------- -TotEng = -3322.4006 KinEng = 672.3244 Temp = 310.3912 -PotEng = -3994.7250 E_bond = 0.1218 E_angle = 2.6177 -E_dihed = 0.4096 E_impro = 0.0000 E_vdwl = 712.4890 -E_coul = 14747.3266 E_long = -19457.6896 Press = -726.5478 -Volume = 10903.0652 -SHAKE stats (type/ave/delta) on step 282000 - 2 1.08996 7.13282e-07 - 4 0.944961 0 - 5 0.999962 6.79139e-06 - 6 109.47 0.000518594 ----------------- Step 282000 ----- CPU = 772.8552 (sec) ---------------- -TotEng = -3443.7869 KinEng = 617.2765 Temp = 284.9773 -PotEng = -4061.0635 E_bond = 0.1735 E_angle = 1.3380 -E_dihed = 0.0331 E_impro = 0.0000 E_vdwl = 791.5543 -E_coul = 14604.0197 E_long = -19458.1820 Press = 510.8485 -Volume = 10643.0267 -SHAKE stats (type/ave/delta) on step 283000 - 2 1.09008 4.18757e-07 - 4 0.945069 0 - 5 1.00007 4.30104e-06 - 6 109.47 0.000394961 ----------------- Step 283000 ----- CPU = 775.5953 (sec) ---------------- -TotEng = -3399.4869 KinEng = 647.6289 Temp = 298.9900 -PotEng = -4047.1158 E_bond = 0.4431 E_angle = 3.1047 -E_dihed = 0.0280 E_impro = 0.0000 E_vdwl = 719.0285 -E_coul = 14690.7321 E_long = -19460.4522 Press = -778.9115 -Volume = 10775.3182 -SHAKE stats (type/ave/delta) on step 284000 - 2 1.08993 4.00977e-07 - 4 0.944935 0 - 5 0.999932 5.19264e-06 - 6 109.47 0.000395087 ----------------- Step 284000 ----- CPU = 778.2543 (sec) ---------------- -TotEng = -3405.6529 KinEng = 637.8140 Temp = 294.4588 -PotEng = -4043.4669 E_bond = 0.1092 E_angle = 3.4220 -E_dihed = 0.1717 E_impro = 0.0000 E_vdwl = 801.0801 -E_coul = 14611.6450 E_long = -19459.8950 Press = 249.7687 -Volume = 11005.3842 -SHAKE stats (type/ave/delta) on step 285000 - 2 1.08981 1.56405e-06 - 4 0.944837 0 - 5 0.999824 7.49873e-06 - 6 109.47 0.000633945 ----------------- Step 285000 ----- CPU = 780.9084 (sec) ---------------- -TotEng = -3447.1341 KinEng = 619.3990 Temp = 285.9572 -PotEng = -4066.5331 E_bond = 0.0760 E_angle = 7.6510 -E_dihed = 1.2321 E_impro = 0.0000 E_vdwl = 782.6474 -E_coul = 14601.0680 E_long = -19459.2077 Press = -121.6236 -Volume = 11004.2754 -SHAKE stats (type/ave/delta) on step 286000 - 2 1.08988 4.17185e-06 - 4 0.944895 0 - 5 0.99989 7.41632e-06 - 6 109.47 0.000816585 ----------------- Step 286000 ----- CPU = 783.5389 (sec) ---------------- -TotEng = -3400.9151 KinEng = 655.1171 Temp = 302.4471 -PotEng = -4056.0322 E_bond = 0.1158 E_angle = 2.5933 -E_dihed = 0.4542 E_impro = 0.0000 E_vdwl = 769.4979 -E_coul = 14629.9907 E_long = -19458.6842 Press = -188.0086 -Volume = 10953.8725 -SHAKE stats (type/ave/delta) on step 287000 - 2 1.08998 4.09474e-06 - 4 0.944986 0 - 5 0.999985 1.10665e-05 - 6 109.47 0.000860855 ----------------- Step 287000 ----- CPU = 786.2365 (sec) ---------------- -TotEng = -3382.5100 KinEng = 654.0304 Temp = 301.9454 -PotEng = -4036.5404 E_bond = 1.2664 E_angle = 2.6021 -E_dihed = 0.7760 E_impro = 0.0000 E_vdwl = 788.6176 -E_coul = 14627.5201 E_long = -19457.3226 Press = 818.9660 -Volume = 10721.0599 -SHAKE stats (type/ave/delta) on step 288000 - 2 1.08994 3.04687e-06 - 4 0.944951 0 - 5 0.999949 8.7509e-06 - 6 109.47 0.000707398 ----------------- Step 288000 ----- CPU = 788.9862 (sec) ---------------- -TotEng = -3394.4656 KinEng = 650.0997 Temp = 300.1307 -PotEng = -4044.5652 E_bond = 1.9376 E_angle = 2.2471 -E_dihed = 2.1140 E_impro = 0.0000 E_vdwl = 760.1812 -E_coul = 14647.9978 E_long = -19459.0428 Press = -483.7443 -Volume = 10998.8352 -SHAKE stats (type/ave/delta) on step 289000 - 2 1.08993 9.00577e-07 - 4 0.944942 0 - 5 0.99994 5.84933e-06 - 6 109.47 0.000544915 ----------------- Step 289000 ----- CPU = 791.6388 (sec) ---------------- -TotEng = -3411.4834 KinEng = 647.3865 Temp = 298.8781 -PotEng = -4058.8699 E_bond = 0.8559 E_angle = 3.5882 -E_dihed = 0.8179 E_impro = 0.0000 E_vdwl = 748.2539 -E_coul = 14644.9992 E_long = -19457.3850 Press = -502.3280 -Volume = 10897.5389 -SHAKE stats (type/ave/delta) on step 290000 - 2 1.08993 2.34594e-07 - 4 0.94494 0 - 5 0.999937 3.87949e-06 - 6 109.47 0.000374565 ----------------- Step 290000 ----- CPU = 794.4878 (sec) ---------------- -TotEng = -3336.9137 KinEng = 641.1700 Temp = 296.0081 -PotEng = -3978.0837 E_bond = 1.5064 E_angle = 2.7201 -E_dihed = 0.1753 E_impro = 0.0000 E_vdwl = 753.6379 -E_coul = 14722.7165 E_long = -19458.8398 Press = -117.3828 -Volume = 11013.1862 -SHAKE stats (type/ave/delta) on step 291000 - 2 1.08988 6.40292e-07 - 4 0.944899 0 - 5 0.999893 5.37072e-06 - 6 109.47 0.000614545 ----------------- Step 291000 ----- CPU = 797.2985 (sec) ---------------- -TotEng = -3399.6540 KinEng = 675.6944 Temp = 311.9470 -PotEng = -4075.3484 E_bond = 0.3500 E_angle = 3.2874 -E_dihed = 0.5371 E_impro = 0.0000 E_vdwl = 834.7867 -E_coul = 14547.0749 E_long = -19461.3846 Press = 1021.2137 -Volume = 10823.2568 -SHAKE stats (type/ave/delta) on step 292000 - 2 1.09002 3.85735e-07 - 4 0.945017 0 - 5 1.00002 4.42854e-06 - 6 109.47 0.000371569 ----------------- Step 292000 ----- CPU = 800.0190 (sec) ---------------- -TotEng = -3397.4475 KinEng = 666.4219 Temp = 307.6662 -PotEng = -4063.8695 E_bond = 0.1527 E_angle = 3.2152 -E_dihed = 0.3677 E_impro = 0.0000 E_vdwl = 797.9768 -E_coul = 14593.3469 E_long = -19458.9287 Press = 171.3797 -Volume = 11033.2286 -SHAKE stats (type/ave/delta) on step 293000 - 2 1.09005 2.31894e-06 - 4 0.945045 0 - 5 1.00005 8.93225e-06 - 6 109.47 0.000914123 ----------------- Step 293000 ----- CPU = 802.7851 (sec) ---------------- -TotEng = -3305.6344 KinEng = 694.3866 Temp = 320.5766 -PotEng = -4000.0211 E_bond = 0.6698 E_angle = 3.6452 -E_dihed = 0.5574 E_impro = 0.0000 E_vdwl = 769.1923 -E_coul = 14685.7791 E_long = -19459.8648 Press = 856.1293 -Volume = 10722.4208 -SHAKE stats (type/ave/delta) on step 294000 - 2 1.08994 9.29821e-07 - 4 0.944952 0 - 5 0.999949 7.36665e-06 - 6 109.47 0.000674239 ----------------- Step 294000 ----- CPU = 805.4625 (sec) ---------------- -TotEng = -3363.7573 KinEng = 667.3232 Temp = 308.0822 -PotEng = -4031.0805 E_bond = 0.5347 E_angle = 3.0093 -E_dihed = 0.8114 E_impro = 0.0000 E_vdwl = 724.7120 -E_coul = 14698.2014 E_long = -19458.3493 Press = -1229.2482 -Volume = 11333.3167 -SHAKE stats (type/ave/delta) on step 295000 - 2 1.09 1.74038e-06 - 4 0.944997 0 - 5 0.999997 1.45464e-05 - 6 109.47 0.00108602 ----------------- Step 295000 ----- CPU = 808.1998 (sec) ---------------- -TotEng = -3364.6397 KinEng = 678.4915 Temp = 313.2383 -PotEng = -4043.1311 E_bond = 0.4038 E_angle = 3.8199 -E_dihed = 1.4424 E_impro = 0.0000 E_vdwl = 790.3521 -E_coul = 14621.5584 E_long = -19460.7077 Press = 422.6034 -Volume = 10983.7080 -SHAKE stats (type/ave/delta) on step 296000 - 2 1.09007 1.84856e-06 - 4 0.945058 0 - 5 1.00006 7.79666e-06 - 6 109.47 0.000719211 ----------------- Step 296000 ----- CPU = 810.9463 (sec) ---------------- -TotEng = -3368.7188 KinEng = 660.1171 Temp = 304.7554 -PotEng = -4028.8358 E_bond = 0.5630 E_angle = 2.6188 -E_dihed = 1.0157 E_impro = 0.0000 E_vdwl = 785.4304 -E_coul = 14640.2967 E_long = -19458.7606 Press = 774.9868 -Volume = 10643.5526 -SHAKE stats (type/ave/delta) on step 297000 - 2 1.08982 4.88836e-07 - 4 0.944845 1.22125e-15 - 5 0.999836 5.75886e-06 - 6 109.47 0.000479507 ----------------- Step 297000 ----- CPU = 813.6696 (sec) ---------------- -TotEng = -3352.9323 KinEng = 628.0110 Temp = 289.9331 -PotEng = -3980.9433 E_bond = 0.0707 E_angle = 4.3023 -E_dihed = 0.6244 E_impro = 0.0000 E_vdwl = 746.8336 -E_coul = 14727.7983 E_long = -19460.5726 Press = -29.0576 -Volume = 10904.2940 -SHAKE stats (type/ave/delta) on step 298000 - 2 1.09008 6.5859e-07 - 4 0.945069 0 - 5 1.00007 5.00598e-06 - 6 109.47 0.000495512 ----------------- Step 298000 ----- CPU = 816.4010 (sec) ---------------- -TotEng = -3379.5915 KinEng = 643.3893 Temp = 297.0327 -PotEng = -4022.9808 E_bond = 0.1002 E_angle = 2.5029 -E_dihed = 0.3905 E_impro = 0.0000 E_vdwl = 735.1088 -E_coul = 14699.2624 E_long = -19460.3456 Press = -900.5879 -Volume = 11114.0573 -SHAKE stats (type/ave/delta) on step 299000 - 2 1.08999 1.82432e-06 - 4 0.944995 0 - 5 0.999995 9.34534e-06 - 6 109.47 0.000783612 ----------------- Step 299000 ----- CPU = 819.1838 (sec) ---------------- -TotEng = -3409.4673 KinEng = 621.9643 Temp = 287.1414 -PotEng = -4031.4315 E_bond = 0.1910 E_angle = 3.4359 -E_dihed = 1.8155 E_impro = 0.0000 E_vdwl = 801.2924 -E_coul = 14622.3015 E_long = -19460.4678 Press = 498.3468 -Volume = 10947.9583 -SHAKE stats (type/ave/delta) on step 300000 - 2 1.08999 4.07786e-07 - 4 0.944994 0 - 5 0.999994 3.47724e-06 - 6 109.47 0.000377924 ----------------- Step 300000 ----- CPU = 821.8745 (sec) ---------------- -TotEng = -3387.9286 KinEng = 643.0909 Temp = 296.8950 -PotEng = -4031.0196 E_bond = 0.0451 E_angle = 3.3696 -E_dihed = 0.9458 E_impro = 0.0000 E_vdwl = 811.6730 -E_coul = 14613.6111 E_long = -19460.6642 Press = 727.1407 -Volume = 10939.7684 -SHAKE stats (type/ave/delta) on step 301000 - 2 1.09007 2.26365e-06 - 4 0.945061 1.33227e-15 - 5 1.00006 1.33498e-05 - 6 109.47 0.00111997 ----------------- Step 301000 ----- CPU = 824.4923 (sec) ---------------- -TotEng = -3409.8776 KinEng = 651.4841 Temp = 300.7698 -PotEng = -4061.3617 E_bond = 0.8365 E_angle = 4.9445 -E_dihed = 0.4367 E_impro = 0.0000 E_vdwl = 748.6436 -E_coul = 14643.9835 E_long = -19460.2065 Press = -985.6681 -Volume = 11014.9273 -SHAKE stats (type/ave/delta) on step 302000 - 2 1.09004 2.10906e-06 - 4 0.945033 0 - 5 1.00004 1.27161e-05 - 6 109.47 0.00104188 ----------------- Step 302000 ----- CPU = 827.1120 (sec) ---------------- -TotEng = -3306.8840 KinEng = 670.4489 Temp = 309.5253 -PotEng = -3977.3330 E_bond = 1.2373 E_angle = 4.3851 -E_dihed = 2.4266 E_impro = 0.0000 E_vdwl = 748.2403 -E_coul = 14727.4132 E_long = -19461.0355 Press = 56.7350 -Volume = 10954.0460 -SHAKE stats (type/ave/delta) on step 303000 - 2 1.08992 1.0116e-06 - 4 0.944926 0 - 5 0.999923 1.22678e-05 - 6 109.47 0.00126824 ----------------- Step 303000 ----- CPU = 829.8666 (sec) ---------------- -TotEng = -3376.4694 KinEng = 668.0928 Temp = 308.4376 -PotEng = -4044.5622 E_bond = 0.0849 E_angle = 3.7083 -E_dihed = 0.4439 E_impro = 0.0000 E_vdwl = 813.9959 -E_coul = 14595.5024 E_long = -19458.2976 Press = 1264.8085 -Volume = 10813.1924 -SHAKE stats (type/ave/delta) on step 304000 - 2 1.08999 1.40561e-06 - 4 0.944988 0 - 5 0.999988 6.02128e-06 - 6 109.47 0.000627895 ----------------- Step 304000 ----- CPU = 832.6810 (sec) ---------------- -TotEng = -3305.1743 KinEng = 663.0758 Temp = 306.1214 -PotEng = -3968.2501 E_bond = 0.0185 E_angle = 4.4246 -E_dihed = 1.2823 E_impro = 0.0000 E_vdwl = 724.7498 -E_coul = 14760.5919 E_long = -19459.3172 Press = -773.1618 -Volume = 11173.4274 -SHAKE stats (type/ave/delta) on step 305000 - 2 1.09008 1.97067e-06 - 4 0.945068 0 - 5 1.00007 7.50519e-06 - 6 109.47 0.000917618 ----------------- Step 305000 ----- CPU = 835.3906 (sec) ---------------- -TotEng = -3384.9773 KinEng = 634.8077 Temp = 293.0708 -PotEng = -4019.7849 E_bond = 1.7266 E_angle = 3.9186 -E_dihed = 1.6109 E_impro = 0.0000 E_vdwl = 735.1219 -E_coul = 14692.8229 E_long = -19454.9858 Press = -616.0692 -Volume = 10967.2167 -SHAKE stats (type/ave/delta) on step 306000 - 2 1.09011 1.12311e-07 - 4 0.945093 0 - 5 1.0001 3.99791e-06 - 6 109.47 0.000342129 ----------------- Step 306000 ----- CPU = 838.1647 (sec) ---------------- -TotEng = -3337.1774 KinEng = 672.5006 Temp = 310.4725 -PotEng = -4009.6780 E_bond = 0.7331 E_angle = 1.6257 -E_dihed = 0.8793 E_impro = 0.0000 E_vdwl = 731.2677 -E_coul = 14716.5547 E_long = -19460.7386 Press = -402.6824 -Volume = 10936.9698 -SHAKE stats (type/ave/delta) on step 307000 - 2 1.0899 1.75669e-06 - 4 0.944917 0 - 5 0.999912 1.19503e-05 - 6 109.47 0.000925485 ----------------- Step 307000 ----- CPU = 840.8190 (sec) ---------------- -TotEng = -3392.8955 KinEng = 645.5752 Temp = 298.0419 -PotEng = -4038.4707 E_bond = 0.6741 E_angle = 3.0474 -E_dihed = 0.7109 E_impro = 0.0000 E_vdwl = 803.0770 -E_coul = 14610.2784 E_long = -19456.2585 Press = 703.0178 -Volume = 10760.5743 -SHAKE stats (type/ave/delta) on step 308000 - 2 1.08995 2.27523e-06 - 4 0.944959 0 - 5 0.999958 9.80006e-06 - 6 109.47 0.000849336 ----------------- Step 308000 ----- CPU = 843.4606 (sec) ---------------- -TotEng = -3395.7706 KinEng = 639.6799 Temp = 295.3202 -PotEng = -4035.4505 E_bond = 2.1561 E_angle = 5.9431 -E_dihed = 1.5960 E_impro = 0.0000 E_vdwl = 816.0352 -E_coul = 14599.1972 E_long = -19460.3781 Press = 1239.3597 -Volume = 10771.9984 -SHAKE stats (type/ave/delta) on step 309000 - 2 1.09006 5.86925e-08 - 4 0.945054 0 - 5 1.00006 3.91097e-06 - 6 109.47 0.00032501 ----------------- Step 309000 ----- CPU = 846.1264 (sec) ---------------- -TotEng = -3394.8109 KinEng = 632.4635 Temp = 291.9886 -PotEng = -4027.2744 E_bond = 0.8947 E_angle = 2.9972 -E_dihed = 0.4290 E_impro = 0.0000 E_vdwl = 734.9097 -E_coul = 14691.8007 E_long = -19458.3057 Press = -870.0984 -Volume = 11131.3297 -SHAKE stats (type/ave/delta) on step 310000 - 2 1.09008 6.19001e-07 - 4 0.945066 0 - 5 1.00007 6.11776e-06 - 6 109.47 0.00047187 ----------------- Step 310000 ----- CPU = 848.8409 (sec) ---------------- -TotEng = -3382.2622 KinEng = 666.8901 Temp = 307.8823 -PotEng = -4049.1523 E_bond = 0.0582 E_angle = 2.7926 -E_dihed = 0.0647 E_impro = 0.0000 E_vdwl = 774.2110 -E_coul = 14631.7183 E_long = -19457.9970 Press = -446.9782 -Volume = 11239.2204 -SHAKE stats (type/ave/delta) on step 311000 - 2 1.08996 2.88003e-06 - 4 0.944966 0 - 5 0.999965 1.25505e-05 - 6 109.47 0.00108506 ----------------- Step 311000 ----- CPU = 851.5443 (sec) ---------------- -TotEng = -3364.5499 KinEng = 640.7106 Temp = 295.7961 -PotEng = -4005.2605 E_bond = 0.1817 E_angle = 2.8579 -E_dihed = 0.1696 E_impro = 0.0000 E_vdwl = 788.2382 -E_coul = 14662.9819 E_long = -19459.6898 Press = 801.8040 -Volume = 10942.9831 -SHAKE stats (type/ave/delta) on step 312000 - 2 1.09004 2.72032e-07 - 4 0.945032 0 - 5 1.00003 3.49053e-06 - 6 109.47 0.000389237 ----------------- Step 312000 ----- CPU = 854.2011 (sec) ---------------- -TotEng = -3394.1098 KinEng = 655.4192 Temp = 302.5865 -PotEng = -4049.5290 E_bond = 2.6170 E_angle = 2.6508 -E_dihed = 0.6024 E_impro = 0.0000 E_vdwl = 830.6093 -E_coul = 14573.5135 E_long = -19459.5219 Press = 1027.2409 -Volume = 10794.7900 -SHAKE stats (type/ave/delta) on step 313000 - 2 1.08984 1.64516e-06 - 4 0.94486 0 - 5 0.999853 1.30158e-05 - 6 109.47 0.00137434 ----------------- Step 313000 ----- CPU = 856.8257 (sec) ---------------- -TotEng = -3362.4886 KinEng = 666.4998 Temp = 307.7021 -PotEng = -4028.9884 E_bond = 2.7970 E_angle = 0.9498 -E_dihed = 0.2775 E_impro = 0.0000 E_vdwl = 807.6043 -E_coul = 14616.6365 E_long = -19457.2535 Press = 1249.5521 -Volume = 10822.2335 -SHAKE stats (type/ave/delta) on step 314000 - 2 1.09004 3.87696e-07 - 4 0.945032 0 - 5 1.00003 5.0432e-06 - 6 109.47 0.000434759 ----------------- Step 314000 ----- CPU = 859.5350 (sec) ---------------- -TotEng = -3399.5753 KinEng = 639.4675 Temp = 295.2222 -PotEng = -4039.0429 E_bond = 0.9044 E_angle = 3.4024 -E_dihed = 0.9068 E_impro = 0.0000 E_vdwl = 752.6165 -E_coul = 14659.2512 E_long = -19456.1242 Press = -432.5615 -Volume = 10906.3778 -SHAKE stats (type/ave/delta) on step 315000 - 2 1.08999 1.49095e-06 - 4 0.944989 0 - 5 0.999989 4.80813e-06 - 6 109.47 0.000417241 ----------------- Step 315000 ----- CPU = 862.3175 (sec) ---------------- -TotEng = -3286.4631 KinEng = 678.9039 Temp = 313.4287 -PotEng = -3965.3671 E_bond = 1.2845 E_angle = 3.0464 -E_dihed = 1.3319 E_impro = 0.0000 E_vdwl = 766.6737 -E_coul = 14721.1707 E_long = -19458.8742 Press = 353.2487 -Volume = 10997.7452 -SHAKE stats (type/ave/delta) on step 316000 - 2 1.09004 2.5399e-07 - 4 0.945031 0 - 5 1.00003 4.34281e-06 - 6 109.47 0.000389984 ----------------- Step 316000 ----- CPU = 864.8829 (sec) ---------------- -TotEng = -3401.1882 KinEng = 654.3448 Temp = 302.0905 -PotEng = -4055.5330 E_bond = 1.9349 E_angle = 4.5982 -E_dihed = 0.7978 E_impro = 0.0000 E_vdwl = 817.4147 -E_coul = 14578.1432 E_long = -19458.4219 Press = 845.1147 -Volume = 10931.6924 -SHAKE stats (type/ave/delta) on step 317000 - 2 1.08993 6.66936e-07 - 4 0.944942 0 - 5 0.99994 3.71076e-06 - 6 109.47 0.000384954 ----------------- Step 317000 ----- CPU = 867.4970 (sec) ---------------- -TotEng = -3347.2609 KinEng = 634.9293 Temp = 293.1270 -PotEng = -3982.1902 E_bond = 0.4026 E_angle = 4.5893 -E_dihed = 0.3850 E_impro = 0.0000 E_vdwl = 770.6338 -E_coul = 14701.1862 E_long = -19459.3872 Press = 411.2702 -Volume = 10929.8884 -SHAKE stats (type/ave/delta) on step 318000 - 2 1.09 1.0021e-06 - 4 0.945 0 - 5 1 6.12235e-06 - 6 109.47 0.000503559 ----------------- Step 318000 ----- CPU = 870.1229 (sec) ---------------- -TotEng = -3429.8174 KinEng = 625.4134 Temp = 288.7338 -PotEng = -4055.2308 E_bond = 0.8646 E_angle = 2.4974 -E_dihed = 0.8178 E_impro = 0.0000 E_vdwl = 796.7740 -E_coul = 14600.5676 E_long = -19456.7523 Press = 385.2928 -Volume = 10961.9915 -SHAKE stats (type/ave/delta) on step 319000 - 2 1.08992 7.83063e-07 - 4 0.944928 6.66134e-16 - 5 0.999924 6.75393e-06 - 6 109.47 0.000533578 ----------------- Step 319000 ----- CPU = 872.7427 (sec) ---------------- -TotEng = -3382.8203 KinEng = 683.2997 Temp = 315.4581 -PotEng = -4066.1200 E_bond = 0.4545 E_angle = 5.0030 -E_dihed = 0.7839 E_impro = 0.0000 E_vdwl = 787.4957 -E_coul = 14600.6520 E_long = -19460.5091 Press = 249.0596 -Volume = 10845.8336 -SHAKE stats (type/ave/delta) on step 320000 - 2 1.08996 4.57425e-07 - 4 0.944967 0 - 5 0.999966 4.46427e-06 - 6 109.47 0.000426059 ----------------- Step 320000 ----- CPU = 875.5264 (sec) ---------------- -TotEng = -3363.8405 KinEng = 677.7198 Temp = 312.8820 -PotEng = -4041.5603 E_bond = 1.8050 E_angle = 2.8554 -E_dihed = 0.5999 E_impro = 0.0000 E_vdwl = 749.5164 -E_coul = 14660.0938 E_long = -19456.4307 Press = -273.9780 -Volume = 10734.6734 -SHAKE stats (type/ave/delta) on step 321000 - 2 1.08994 8.12186e-07 - 4 0.944948 0 - 5 0.999945 5.13826e-06 - 6 109.47 0.000603586 ----------------- Step 321000 ----- CPU = 878.2598 (sec) ---------------- -TotEng = -3368.9453 KinEng = 651.8495 Temp = 300.9385 -PotEng = -4020.7948 E_bond = 0.9232 E_angle = 4.3843 -E_dihed = 0.7821 E_impro = 0.0000 E_vdwl = 739.6800 -E_coul = 14691.5642 E_long = -19458.1288 Press = -543.1224 -Volume = 10935.1465 -SHAKE stats (type/ave/delta) on step 322000 - 2 1.09003 5.0199e-07 - 4 0.945022 1.55431e-15 - 5 1.00002 4.15835e-06 - 6 109.47 0.000427757 ----------------- Step 322000 ----- CPU = 880.9789 (sec) ---------------- -TotEng = -3358.1350 KinEng = 684.0708 Temp = 315.8141 -PotEng = -4042.2059 E_bond = 0.6030 E_angle = 2.8247 -E_dihed = 0.0857 E_impro = 0.0000 E_vdwl = 728.3916 -E_coul = 14683.3824 E_long = -19457.4932 Press = -476.2461 -Volume = 10867.0430 -SHAKE stats (type/ave/delta) on step 323000 - 2 1.08993 7.15453e-07 - 4 0.944943 0 - 5 0.99994 4.02149e-06 - 6 109.47 0.000426702 ----------------- Step 323000 ----- CPU = 883.6817 (sec) ---------------- -TotEng = -3430.1871 KinEng = 642.7689 Temp = 296.7463 -PotEng = -4072.9560 E_bond = 0.3374 E_angle = 1.5095 -E_dihed = 0.6553 E_impro = 0.0000 E_vdwl = 811.4246 -E_coul = 14572.4459 E_long = -19459.3288 Press = 497.1566 -Volume = 10875.7702 -SHAKE stats (type/ave/delta) on step 324000 - 2 1.09001 5.14604e-06 - 4 0.945012 0 - 5 1.00001 7.83668e-06 - 6 109.47 0.000729861 ----------------- Step 324000 ----- CPU = 886.5148 (sec) ---------------- -TotEng = -3380.0807 KinEng = 657.0706 Temp = 303.3489 -PotEng = -4037.1513 E_bond = 0.5134 E_angle = 4.8095 -E_dihed = 0.4507 E_impro = 0.0000 E_vdwl = 771.3838 -E_coul = 14646.8734 E_long = -19461.1822 Press = 299.3958 -Volume = 10825.8534 -SHAKE stats (type/ave/delta) on step 325000 - 2 1.08988 1.91514e-06 - 4 0.944896 0 - 5 0.999892 9.78828e-06 - 6 109.47 0.000905074 ----------------- Step 325000 ----- CPU = 889.3490 (sec) ---------------- -TotEng = -3414.9902 KinEng = 647.2421 Temp = 298.8114 -PotEng = -4062.2324 E_bond = 0.3615 E_angle = 4.5550 -E_dihed = 0.4001 E_impro = 0.0000 E_vdwl = 730.3936 -E_coul = 14664.1352 E_long = -19462.0778 Press = -692.6022 -Volume = 10734.5333 -SHAKE stats (type/ave/delta) on step 326000 - 2 1.09001 2.53967e-08 - 4 0.945013 0 - 5 1.00001 3.74208e-06 - 6 109.47 0.000368604 ----------------- Step 326000 ----- CPU = 892.1655 (sec) ---------------- -TotEng = -3426.4655 KinEng = 629.9001 Temp = 290.8052 -PotEng = -4056.3656 E_bond = 0.2607 E_angle = 6.6159 -E_dihed = 0.3312 E_impro = 0.0000 E_vdwl = 735.7414 -E_coul = 14661.4199 E_long = -19460.7347 Press = -560.1259 -Volume = 10736.2143 -SHAKE stats (type/ave/delta) on step 327000 - 2 1.08997 4.32311e-06 - 4 0.944976 0 - 5 0.999976 7.69105e-06 - 6 109.47 0.00058955 ----------------- Step 327000 ----- CPU = 894.8856 (sec) ---------------- -TotEng = -3310.0297 KinEng = 682.4679 Temp = 315.0741 -PotEng = -3992.4975 E_bond = 0.1687 E_angle = 3.1733 -E_dihed = 0.5733 E_impro = 0.0000 E_vdwl = 783.2022 -E_coul = 14677.1752 E_long = -19456.7904 Press = 172.0272 -Volume = 11232.9309 -SHAKE stats (type/ave/delta) on step 328000 - 2 1.09 1.39123e-06 - 4 0.945001 0 - 5 1 1.14127e-05 - 6 109.47 0.00104493 ----------------- Step 328000 ----- CPU = 897.5650 (sec) ---------------- -TotEng = -3401.1455 KinEng = 681.4605 Temp = 314.6090 -PotEng = -4082.6059 E_bond = 0.2747 E_angle = 3.8686 -E_dihed = 0.7877 E_impro = 0.0000 E_vdwl = 822.4151 -E_coul = 14548.2260 E_long = -19458.1780 Press = 715.4688 -Volume = 10913.9695 -SHAKE stats (type/ave/delta) on step 329000 - 2 1.08996 3.80782e-07 - 4 0.944967 0 - 5 0.999966 4.31537e-06 - 6 109.47 0.000437721 ----------------- Step 329000 ----- CPU = 900.2759 (sec) ---------------- -TotEng = -3367.4942 KinEng = 630.5321 Temp = 291.0970 -PotEng = -3998.0263 E_bond = 0.0935 E_angle = 2.7400 -E_dihed = 0.9432 E_impro = 0.0000 E_vdwl = 788.4552 -E_coul = 14666.6799 E_long = -19456.9381 Press = 568.2580 -Volume = 10958.4224 -SHAKE stats (type/ave/delta) on step 330000 - 2 1.09001 2.62668e-07 - 4 0.945006 0 - 5 1.00001 4.01952e-06 - 6 109.47 0.000358296 ----------------- Step 330000 ----- CPU = 902.9617 (sec) ---------------- -TotEng = -3342.1532 KinEng = 635.3915 Temp = 293.3404 -PotEng = -3977.5447 E_bond = 0.3012 E_angle = 4.2931 -E_dihed = 0.3225 E_impro = 0.0000 E_vdwl = 719.2061 -E_coul = 14757.8225 E_long = -19459.4902 Press = -539.2355 -Volume = 11052.4566 -SHAKE stats (type/ave/delta) on step 331000 - 2 1.08988 8.13527e-07 - 4 0.944894 0 - 5 0.999889 4.12287e-06 - 6 109.47 0.000412461 ----------------- Step 331000 ----- CPU = 905.7692 (sec) ---------------- -TotEng = -3373.9710 KinEng = 661.5446 Temp = 305.4145 -PotEng = -4035.5156 E_bond = 0.6654 E_angle = 4.2530 -E_dihed = 0.2205 E_impro = 0.0000 E_vdwl = 798.2950 -E_coul = 14619.9217 E_long = -19458.8711 Press = 533.7313 -Volume = 10781.2232 -SHAKE stats (type/ave/delta) on step 332000 - 2 1.09014 3.15288e-07 - 4 0.945125 0 - 5 1.00013 6.87876e-06 - 6 109.47 0.000563734 ----------------- Step 332000 ----- CPU = 908.4572 (sec) ---------------- -TotEng = -3366.2379 KinEng = 680.1991 Temp = 314.0267 -PotEng = -4046.4371 E_bond = 0.6656 E_angle = 3.5884 -E_dihed = 1.3524 E_impro = 0.0000 E_vdwl = 753.1515 -E_coul = 14654.5895 E_long = -19459.7845 Press = -210.9190 -Volume = 10743.5260 -SHAKE stats (type/ave/delta) on step 333000 - 2 1.08986 1.95121e-06 - 4 0.944877 0 - 5 0.999871 5.25454e-06 - 6 109.47 0.00067777 ----------------- Step 333000 ----- CPU = 911.0697 (sec) ---------------- -TotEng = -3344.6460 KinEng = 662.4352 Temp = 305.8256 -PotEng = -4007.0812 E_bond = 0.9184 E_angle = 6.5388 -E_dihed = 2.4628 E_impro = 0.0000 E_vdwl = 746.8249 -E_coul = 14692.5031 E_long = -19456.3292 Press = -295.6007 -Volume = 10999.0309 -SHAKE stats (type/ave/delta) on step 334000 - 2 1.09002 1.31248e-06 - 4 0.945017 0 - 5 1.00002 5.96962e-06 - 6 109.47 0.000454915 ----------------- Step 334000 ----- CPU = 913.7069 (sec) ---------------- -TotEng = -3378.0506 KinEng = 626.0119 Temp = 289.0101 -PotEng = -4004.0625 E_bond = 1.0715 E_angle = 4.3660 -E_dihed = 0.2740 E_impro = 0.0000 E_vdwl = 760.0816 -E_coul = 14687.8166 E_long = -19457.6723 Press = 284.2986 -Volume = 10834.2573 -SHAKE stats (type/ave/delta) on step 335000 - 2 1.09 5.2978e-06 - 4 0.945 0 - 5 1 1.15395e-05 - 6 109.47 0.00105717 ----------------- Step 335000 ----- CPU = 916.3942 (sec) ---------------- -TotEng = -3406.7794 KinEng = 620.2934 Temp = 286.3701 -PotEng = -4027.0728 E_bond = 1.1091 E_angle = 3.3054 -E_dihed = 0.4159 E_impro = 0.0000 E_vdwl = 738.0044 -E_coul = 14689.9048 E_long = -19459.8124 Press = -366.2258 -Volume = 10731.4829 -SHAKE stats (type/ave/delta) on step 336000 - 2 1.09004 1.44218e-06 - 4 0.945035 0 - 5 1.00004 5.75422e-06 - 6 109.47 0.000528956 ----------------- Step 336000 ----- CPU = 919.0307 (sec) ---------------- -TotEng = -3406.3504 KinEng = 621.1637 Temp = 286.7719 -PotEng = -4027.5141 E_bond = 0.3062 E_angle = 4.2795 -E_dihed = 0.4732 E_impro = 0.0000 E_vdwl = 745.9082 -E_coul = 14679.7785 E_long = -19458.2596 Press = -742.5464 -Volume = 10983.8651 -SHAKE stats (type/ave/delta) on step 337000 - 2 1.09003 2.39331e-07 - 4 0.945022 0 - 5 1.00002 4.55591e-06 - 6 109.47 0.000425081 ----------------- Step 337000 ----- CPU = 921.6134 (sec) ---------------- -TotEng = -3436.7626 KinEng = 624.6742 Temp = 288.3926 -PotEng = -4061.4368 E_bond = 0.1061 E_angle = 4.3888 -E_dihed = 0.0701 E_impro = 0.0000 E_vdwl = 812.8678 -E_coul = 14581.9508 E_long = -19460.8204 Press = 533.1557 -Volume = 10925.2325 -SHAKE stats (type/ave/delta) on step 338000 - 2 1.09006 8.52443e-07 - 4 0.945048 0 - 5 1.00005 6.69775e-06 - 6 109.47 0.000568633 ----------------- Step 338000 ----- CPU = 924.1921 (sec) ---------------- -TotEng = -3379.2109 KinEng = 602.5934 Temp = 278.1985 -PotEng = -3981.8043 E_bond = 0.4121 E_angle = 5.6946 -E_dihed = 0.1828 E_impro = 0.0000 E_vdwl = 750.6288 -E_coul = 14718.7744 E_long = -19457.4970 Press = -65.6540 -Volume = 11054.4738 -SHAKE stats (type/ave/delta) on step 339000 - 2 1.09011 9.51012e-07 - 4 0.945094 1.66533e-15 - 5 1.0001 8.23448e-06 - 6 109.47 0.000764942 ----------------- Step 339000 ----- CPU = 926.8014 (sec) ---------------- -TotEng = -3414.2719 KinEng = 641.7558 Temp = 296.2786 -PotEng = -4056.0277 E_bond = 0.1620 E_angle = 2.3486 -E_dihed = 1.2024 E_impro = 0.0000 E_vdwl = 778.8560 -E_coul = 14620.9752 E_long = -19459.5719 Press = 343.9042 -Volume = 10800.1570 -SHAKE stats (type/ave/delta) on step 340000 - 2 1.08996 1.43333e-06 - 4 0.944969 0 - 5 0.999968 6.50568e-06 - 6 109.47 0.000555453 ----------------- Step 340000 ----- CPU = 929.4352 (sec) ---------------- -TotEng = -3402.4441 KinEng = 627.0532 Temp = 289.4909 -PotEng = -4029.4974 E_bond = 0.1335 E_angle = 3.0058 -E_dihed = 0.8838 E_impro = 0.0000 E_vdwl = 809.7949 -E_coul = 14614.9564 E_long = -19458.2717 Press = 546.9773 -Volume = 11204.1889 -SHAKE stats (type/ave/delta) on step 341000 - 2 1.08996 1.61253e-06 - 4 0.944968 0 - 5 0.999967 8.04491e-06 - 6 109.47 0.000611314 ----------------- Step 341000 ----- CPU = 932.0774 (sec) ---------------- -TotEng = -3368.3962 KinEng = 645.3994 Temp = 297.9607 -PotEng = -4013.7956 E_bond = 0.5749 E_angle = 3.7369 -E_dihed = 1.3186 E_impro = 0.0000 E_vdwl = 725.9970 -E_coul = 14714.2026 E_long = -19459.6256 Press = -1126.7207 -Volume = 11126.5158 -SHAKE stats (type/ave/delta) on step 342000 - 2 1.08993 4.35882e-07 - 4 0.944943 0 - 5 0.999941 6.8718e-06 - 6 109.47 0.000550902 ----------------- Step 342000 ----- CPU = 934.8137 (sec) ---------------- -TotEng = -3407.4868 KinEng = 640.7403 Temp = 295.8097 -PotEng = -4048.2271 E_bond = 0.0479 E_angle = 3.4542 -E_dihed = 0.0420 E_impro = 0.0000 E_vdwl = 805.0908 -E_coul = 14603.6328 E_long = -19460.4949 Press = 708.4637 -Volume = 10959.4563 -SHAKE stats (type/ave/delta) on step 343000 - 2 1.09 9.00996e-08 - 4 0.945002 0 - 5 1 4.78201e-06 - 6 109.47 0.000359249 ----------------- Step 343000 ----- CPU = 937.4802 (sec) ---------------- -TotEng = -3390.2379 KinEng = 660.9922 Temp = 305.1594 -PotEng = -4051.2301 E_bond = 0.2408 E_angle = 4.8843 -E_dihed = 0.3645 E_impro = 0.0000 E_vdwl = 794.3666 -E_coul = 14607.7555 E_long = -19458.8418 Press = 620.3117 -Volume = 10899.8890 -SHAKE stats (type/ave/delta) on step 344000 - 2 1.09002 4.60169e-06 - 4 0.945026 0 - 5 1.00002 2.09864e-05 - 6 109.47 0.00112701 ----------------- Step 344000 ----- CPU = 940.0816 (sec) ---------------- -TotEng = -3433.6593 KinEng = 638.7803 Temp = 294.9049 -PotEng = -4072.4396 E_bond = 0.2277 E_angle = 3.7734 -E_dihed = 0.0254 E_impro = 0.0000 E_vdwl = 789.4103 -E_coul = 14592.0533 E_long = -19457.9295 Press = -143.1524 -Volume = 11031.1269 -SHAKE stats (type/ave/delta) on step 345000 - 2 1.08988 2.17492e-07 - 4 0.9449 0 - 5 0.999895 4.48671e-06 - 6 109.47 0.000367342 ----------------- Step 345000 ----- CPU = 942.6749 (sec) ---------------- -TotEng = -3432.4564 KinEng = 621.5058 Temp = 286.9298 -PotEng = -4053.9622 E_bond = 0.4170 E_angle = 2.1207 -E_dihed = 0.0592 E_impro = 0.0000 E_vdwl = 770.8199 -E_coul = 14629.9017 E_long = -19457.2806 Press = -232.6881 -Volume = 10960.5556 -SHAKE stats (type/ave/delta) on step 346000 - 2 1.09019 3.00699e-07 - 4 0.945161 0 - 5 1.00017 5.25883e-06 - 6 109.47 0.000463024 ----------------- Step 346000 ----- CPU = 945.2273 (sec) ---------------- -TotEng = -3402.3683 KinEng = 609.8599 Temp = 281.5532 -PotEng = -4012.2282 E_bond = 0.7999 E_angle = 5.5666 -E_dihed = 0.7129 E_impro = 0.0000 E_vdwl = 723.1678 -E_coul = 14713.2038 E_long = -19455.6793 Press = -1274.6491 -Volume = 11080.0489 -SHAKE stats (type/ave/delta) on step 347000 - 2 1.08995 3.93435e-07 - 4 0.944958 0 - 5 0.999956 5.05908e-06 - 6 109.47 0.000379553 ----------------- Step 347000 ----- CPU = 947.7858 (sec) ---------------- -TotEng = -3368.4728 KinEng = 642.3292 Temp = 296.5433 -PotEng = -4010.8020 E_bond = 0.3404 E_angle = 6.5240 -E_dihed = 0.8610 E_impro = 0.0000 E_vdwl = 737.0592 -E_coul = 14704.7753 E_long = -19460.3619 Press = -541.0762 -Volume = 10914.4871 -SHAKE stats (type/ave/delta) on step 348000 - 2 1.0899 1.16577e-06 - 4 0.944914 0 - 5 0.999911 7.08438e-06 - 6 109.47 0.000543422 ----------------- Step 348000 ----- CPU = 950.3552 (sec) ---------------- -TotEng = -3419.5342 KinEng = 629.3282 Temp = 290.5411 -PotEng = -4048.8624 E_bond = 0.3850 E_angle = 4.3314 -E_dihed = 2.9590 E_impro = 0.0000 E_vdwl = 765.3857 -E_coul = 14637.4249 E_long = -19459.3484 Press = -499.0893 -Volume = 11051.4424 -SHAKE stats (type/ave/delta) on step 349000 - 2 1.09 8.60693e-07 - 4 0.945004 0 - 5 1.00001 5.41843e-06 - 6 109.47 0.0004383 ----------------- Step 349000 ----- CPU = 952.9103 (sec) ---------------- -TotEng = -3361.7471 KinEng = 684.1125 Temp = 315.8333 -PotEng = -4045.8596 E_bond = 0.4315 E_angle = 5.3871 -E_dihed = 0.3069 E_impro = 0.0000 E_vdwl = 751.4561 -E_coul = 14655.6644 E_long = -19459.1056 Press = -173.6263 -Volume = 10939.6350 -SHAKE stats (type/ave/delta) on step 350000 - 2 1.08999 6.24712e-07 - 4 0.94499 0 - 5 0.999991 5.4768e-06 - 6 109.47 0.000475316 ----------------- Step 350000 ----- CPU = 955.4543 (sec) ---------------- -TotEng = -3369.8031 KinEng = 671.5835 Temp = 310.0491 -PotEng = -4041.3865 E_bond = 1.8783 E_angle = 3.4726 -E_dihed = 0.6788 E_impro = 0.0000 E_vdwl = 813.6621 -E_coul = 14600.5253 E_long = -19461.6036 Press = 236.9787 -Volume = 11161.6677 -SHAKE stats (type/ave/delta) on step 351000 - 2 1.09005 9.11108e-08 - 4 0.945041 0 - 5 1.00004 3.34255e-06 - 6 109.47 0.000394922 ----------------- Step 351000 ----- CPU = 958.0332 (sec) ---------------- -TotEng = -3343.8507 KinEng = 664.4537 Temp = 306.7575 -PotEng = -4008.3044 E_bond = 1.3011 E_angle = 4.5428 -E_dihed = 0.6040 E_impro = 0.0000 E_vdwl = 720.4954 -E_coul = 14724.5049 E_long = -19459.7524 Press = -43.0571 -Volume = 10708.5891 -SHAKE stats (type/ave/delta) on step 352000 - 2 1.09003 1.43683e-06 - 4 0.945025 1.11022e-15 - 5 1.00003 5.31661e-06 - 6 109.47 0.000489608 ----------------- Step 352000 ----- CPU = 960.6190 (sec) ---------------- -TotEng = -3370.0836 KinEng = 664.7002 Temp = 306.8713 -PotEng = -4034.7838 E_bond = 0.3075 E_angle = 6.3900 -E_dihed = 1.0351 E_impro = 0.0000 E_vdwl = 820.5710 -E_coul = 14597.9605 E_long = -19461.0479 Press = 1201.1505 -Volume = 11014.4115 -SHAKE stats (type/ave/delta) on step 353000 - 2 1.09005 2.90281e-07 - 4 0.94504 0 - 5 1.00004 4.24389e-06 - 6 109.47 0.00041671 ----------------- Step 353000 ----- CPU = 963.2151 (sec) ---------------- -TotEng = -3396.7370 KinEng = 680.5985 Temp = 314.2111 -PotEng = -4077.3355 E_bond = 1.3754 E_angle = 4.5795 -E_dihed = 0.1629 E_impro = 0.0000 E_vdwl = 829.4198 -E_coul = 14545.5968 E_long = -19458.4699 Press = 783.1188 -Volume = 11003.2725 -SHAKE stats (type/ave/delta) on step 354000 - 2 1.0901 1.34589e-07 - 4 0.94509 0 - 5 1.0001 4.20555e-06 - 6 109.47 0.000331448 ----------------- Step 354000 ----- CPU = 965.7793 (sec) ---------------- -TotEng = -3363.3057 KinEng = 633.5304 Temp = 292.4812 -PotEng = -3996.8360 E_bond = 0.6211 E_angle = 4.6341 -E_dihed = 0.1333 E_impro = 0.0000 E_vdwl = 777.3822 -E_coul = 14678.7878 E_long = -19458.3945 Press = 104.7424 -Volume = 11076.4353 -SHAKE stats (type/ave/delta) on step 355000 - 2 1.08999 5.22554e-07 - 4 0.944988 0 - 5 0.999989 4.66601e-06 - 6 109.47 0.000406799 ----------------- Step 355000 ----- CPU = 968.3429 (sec) ---------------- -TotEng = -3389.0771 KinEng = 617.7445 Temp = 285.1933 -PotEng = -4006.8216 E_bond = 1.2407 E_angle = 3.0106 -E_dihed = 0.3951 E_impro = 0.0000 E_vdwl = 788.2347 -E_coul = 14656.8155 E_long = -19456.5182 Press = 581.3961 -Volume = 11075.6731 -SHAKE stats (type/ave/delta) on step 356000 - 2 1.08991 1.44655e-06 - 4 0.944918 0 - 5 0.999915 7.47986e-06 - 6 109.47 0.00081469 ----------------- Step 356000 ----- CPU = 971.0252 (sec) ---------------- -TotEng = -3439.9410 KinEng = 630.9304 Temp = 291.2808 -PotEng = -4070.8714 E_bond = 0.9479 E_angle = 3.3827 -E_dihed = 1.3911 E_impro = 0.0000 E_vdwl = 779.0181 -E_coul = 14602.8708 E_long = -19458.4819 Press = -189.6904 -Volume = 10905.5340 -SHAKE stats (type/ave/delta) on step 357000 - 2 1.08996 8.08719e-07 - 4 0.944964 0 - 5 0.999962 6.32656e-06 - 6 109.47 0.000432077 ----------------- Step 357000 ----- CPU = 973.6083 (sec) ---------------- -TotEng = -3416.6677 KinEng = 639.9816 Temp = 295.4595 -PotEng = -4056.6493 E_bond = 1.0875 E_angle = 3.9305 -E_dihed = 1.2202 E_impro = 0.0000 E_vdwl = 779.5587 -E_coul = 14613.6168 E_long = -19456.0630 Press = -80.7426 -Volume = 10884.8900 -SHAKE stats (type/ave/delta) on step 358000 - 2 1.09002 1.54457e-06 - 4 0.945021 0 - 5 1.00002 6.91059e-06 - 6 109.47 0.000485108 ----------------- Step 358000 ----- CPU = 976.1441 (sec) ---------------- -TotEng = -3389.3905 KinEng = 629.9358 Temp = 290.8217 -PotEng = -4019.3263 E_bond = 2.1975 E_angle = 5.0902 -E_dihed = 0.1288 E_impro = 0.0000 E_vdwl = 816.8391 -E_coul = 14613.7045 E_long = -19457.2863 Press = 1048.6951 -Volume = 10960.5374 -SHAKE stats (type/ave/delta) on step 359000 - 2 1.08998 4.03038e-07 - 4 0.944983 0 - 5 0.999983 3.95081e-06 - 6 109.47 0.0003599 ----------------- Step 359000 ----- CPU = 978.6960 (sec) ---------------- -TotEng = -3369.1842 KinEng = 659.5520 Temp = 304.4945 -PotEng = -4028.7362 E_bond = 0.0430 E_angle = 3.5922 -E_dihed = 0.6689 E_impro = 0.0000 E_vdwl = 795.6515 -E_coul = 14629.1354 E_long = -19457.8272 Press = 661.8428 -Volume = 10964.2370 -SHAKE stats (type/ave/delta) on step 360000 - 2 1.08991 1.54276e-07 - 4 0.944925 0 - 5 0.999921 4.40322e-06 - 6 109.47 0.000348594 ----------------- Step 360000 ----- CPU = 981.2532 (sec) ---------------- -TotEng = -3414.3253 KinEng = 634.8342 Temp = 293.0831 -PotEng = -4049.1595 E_bond = 0.8910 E_angle = 4.4229 -E_dihed = 1.4270 E_impro = 0.0000 E_vdwl = 803.8843 -E_coul = 14597.6928 E_long = -19457.4775 Press = 740.6672 -Volume = 10833.1146 -SHAKE stats (type/ave/delta) on step 361000 - 2 1.09007 1.53298e-07 - 4 0.945062 0 - 5 1.00007 6.3236e-06 - 6 109.47 0.000555088 ----------------- Step 361000 ----- CPU = 983.8123 (sec) ---------------- -TotEng = -3419.6168 KinEng = 633.9539 Temp = 292.6767 -PotEng = -4053.5707 E_bond = 0.3851 E_angle = 8.3523 -E_dihed = 1.0677 E_impro = 0.0000 E_vdwl = 777.4639 -E_coul = 14615.1205 E_long = -19455.9601 Press = -545.3135 -Volume = 11143.4937 -SHAKE stats (type/ave/delta) on step 362000 - 2 1.09017 4.82497e-07 - 4 0.945147 0 - 5 1.00016 3.50385e-06 - 6 109.47 0.000380458 ----------------- Step 362000 ----- CPU = 986.3649 (sec) ---------------- -TotEng = -3415.9050 KinEng = 651.7951 Temp = 300.9134 -PotEng = -4067.7001 E_bond = 0.6467 E_angle = 3.3454 -E_dihed = 0.1347 E_impro = 0.0000 E_vdwl = 794.3847 -E_coul = 14593.9831 E_long = -19460.1947 Press = 356.4142 -Volume = 10825.8633 -SHAKE stats (type/ave/delta) on step 363000 - 2 1.09 1.02327e-06 - 4 0.944998 0 - 5 0.999998 5.35776e-06 - 6 109.47 0.000587195 ----------------- Step 363000 ----- CPU = 988.9445 (sec) ---------------- -TotEng = -3415.4008 KinEng = 664.4238 Temp = 306.7437 -PotEng = -4079.8246 E_bond = 1.1244 E_angle = 2.7894 -E_dihed = 2.5023 E_impro = 0.0000 E_vdwl = 791.0246 -E_coul = 14582.4747 E_long = -19459.7400 Press = 528.4221 -Volume = 10644.1118 -SHAKE stats (type/ave/delta) on step 364000 - 2 1.0901 1.83027e-07 - 4 0.945089 0 - 5 1.0001 4.48008e-06 - 6 109.47 0.000417011 ----------------- Step 364000 ----- CPU = 991.5169 (sec) ---------------- -TotEng = -3397.6315 KinEng = 643.4983 Temp = 297.0830 -PotEng = -4041.1297 E_bond = 0.3241 E_angle = 4.3982 -E_dihed = 0.8817 E_impro = 0.0000 E_vdwl = 800.1708 -E_coul = 14610.8548 E_long = -19457.7594 Press = 688.3496 -Volume = 10741.2142 -SHAKE stats (type/ave/delta) on step 365000 - 2 1.08996 1.21689e-06 - 4 0.944962 0 - 5 0.999961 7.01407e-06 - 6 109.47 0.00094857 ----------------- Step 365000 ----- CPU = 994.0930 (sec) ---------------- -TotEng = -3369.7137 KinEng = 663.3529 Temp = 306.2493 -PotEng = -4033.0666 E_bond = 0.1600 E_angle = 5.1755 -E_dihed = 2.5894 E_impro = 0.0000 E_vdwl = 796.8338 -E_coul = 14619.3628 E_long = -19457.1882 Press = 518.5631 -Volume = 10904.6449 -SHAKE stats (type/ave/delta) on step 366000 - 2 1.09004 2.53743e-06 - 4 0.945032 0 - 5 1.00003 5.82528e-06 - 6 109.47 0.000556876 ----------------- Step 366000 ----- CPU = 996.6629 (sec) ---------------- -TotEng = -3418.2107 KinEng = 630.1748 Temp = 290.9320 -PotEng = -4048.3855 E_bond = 0.1612 E_angle = 5.1763 -E_dihed = 0.6315 E_impro = 0.0000 E_vdwl = 778.4455 -E_coul = 14628.2042 E_long = -19461.0043 Press = 93.6552 -Volume = 10896.8046 -SHAKE stats (type/ave/delta) on step 367000 - 2 1.09003 1.65445e-07 - 4 0.945024 0 - 5 1.00003 4.23119e-06 - 6 109.47 0.000376421 ----------------- Step 367000 ----- CPU = 999.2038 (sec) ---------------- -TotEng = -3327.3348 KinEng = 644.1312 Temp = 297.3752 -PotEng = -3971.4660 E_bond = 0.2433 E_angle = 6.7369 -E_dihed = 1.1141 E_impro = 0.0000 E_vdwl = 759.7460 -E_coul = 14718.5460 E_long = -19457.8524 Press = 391.2113 -Volume = 10779.0334 -SHAKE stats (type/ave/delta) on step 368000 - 2 1.09019 5.58898e-07 - 4 0.945168 0 - 5 1.00018 4.92156e-06 - 6 109.47 0.000421761 ----------------- Step 368000 ----- CPU = 1001.9007 (sec) ---------------- -TotEng = -3360.9713 KinEng = 656.4727 Temp = 303.0729 -PotEng = -4017.4440 E_bond = 1.5383 E_angle = 3.2507 -E_dihed = 0.1113 E_impro = 0.0000 E_vdwl = 772.9457 -E_coul = 14663.5058 E_long = -19458.7959 Press = -241.1797 -Volume = 11238.7651 -SHAKE stats (type/ave/delta) on step 369000 - 2 1.09001 1.26109e-06 - 4 0.945007 0 - 5 1.00001 5.75203e-06 - 6 109.47 0.000437532 ----------------- Step 369000 ----- CPU = 1004.4431 (sec) ---------------- -TotEng = -3420.9689 KinEng = 651.4918 Temp = 300.7734 -PotEng = -4072.4607 E_bond = 0.5657 E_angle = 6.3313 -E_dihed = 0.2001 E_impro = 0.0000 E_vdwl = 789.0680 -E_coul = 14590.8670 E_long = -19459.4929 Press = -81.3844 -Volume = 11068.5286 -SHAKE stats (type/ave/delta) on step 370000 - 2 1.09004 1.67595e-06 - 4 0.945035 0 - 5 1.00004 6.42861e-06 - 6 109.47 0.000588166 ----------------- Step 370000 ----- CPU = 1007.0292 (sec) ---------------- -TotEng = -3327.5610 KinEng = 640.2018 Temp = 295.5612 -PotEng = -3967.7628 E_bond = 0.0276 E_angle = 8.0188 -E_dihed = 1.3706 E_impro = 0.0000 E_vdwl = 748.9866 -E_coul = 14733.2884 E_long = -19459.4549 Press = -21.9904 -Volume = 11018.1724 -SHAKE stats (type/ave/delta) on step 371000 - 2 1.08994 2.87188e-06 - 4 0.944948 0 - 5 0.999947 8.12409e-06 - 6 109.47 0.000595365 ----------------- Step 371000 ----- CPU = 1009.5918 (sec) ---------------- -TotEng = -3403.5032 KinEng = 646.5914 Temp = 298.5110 -PotEng = -4050.0946 E_bond = 0.2666 E_angle = 5.9907 -E_dihed = 2.9927 E_impro = 0.0000 E_vdwl = 771.1343 -E_coul = 14631.2421 E_long = -19461.7210 Press = 284.1823 -Volume = 10746.0394 -SHAKE stats (type/ave/delta) on step 372000 - 2 1.08989 1.90111e-06 - 4 0.944907 0 - 5 0.999903 5.75999e-06 - 6 109.47 0.000962623 ----------------- Step 372000 ----- CPU = 1012.2348 (sec) ---------------- -TotEng = -3409.2717 KinEng = 641.9015 Temp = 296.3458 -PotEng = -4051.1732 E_bond = 0.5124 E_angle = 1.4811 -E_dihed = 0.7488 E_impro = 0.0000 E_vdwl = 782.1144 -E_coul = 14626.5192 E_long = -19462.5491 Press = 144.0395 -Volume = 10782.9578 -SHAKE stats (type/ave/delta) on step 373000 - 2 1.09003 4.84916e-06 - 4 0.945026 0 - 5 1.00003 1.085e-05 - 6 109.47 0.00074435 ----------------- Step 373000 ----- CPU = 1014.8741 (sec) ---------------- -TotEng = -3452.1102 KinEng = 617.6343 Temp = 285.1425 -PotEng = -4069.7446 E_bond = 0.6402 E_angle = 4.1360 -E_dihed = 0.6942 E_impro = 0.0000 E_vdwl = 769.5586 -E_coul = 14617.3530 E_long = -19462.1265 Press = -536.3621 -Volume = 10891.1409 -SHAKE stats (type/ave/delta) on step 374000 - 2 1.09008 4.25934e-07 - 4 0.94507 0 - 5 1.00007 3.82848e-06 - 6 109.47 0.000337267 ----------------- Step 374000 ----- CPU = 1017.4545 (sec) ---------------- -TotEng = -3325.3306 KinEng = 673.1241 Temp = 310.7604 -PotEng = -3998.4547 E_bond = 0.1821 E_angle = 4.7404 -E_dihed = 0.3110 E_impro = 0.0000 E_vdwl = 797.8248 -E_coul = 14657.6551 E_long = -19459.1681 Press = 1115.9730 -Volume = 10785.4750 -SHAKE stats (type/ave/delta) on step 375000 - 2 1.09001 5.95238e-07 - 4 0.945011 0 - 5 1.00001 5.36711e-06 - 6 109.47 0.00043397 ----------------- Step 375000 ----- CPU = 1020.0041 (sec) ---------------- -TotEng = -3453.5139 KinEng = 624.9600 Temp = 288.5245 -PotEng = -4078.4739 E_bond = 0.2786 E_angle = 6.7064 -E_dihed = 1.0338 E_impro = 0.0000 E_vdwl = 809.7123 -E_coul = 14563.3937 E_long = -19459.5988 Press = 591.1202 -Volume = 10833.7424 -SHAKE stats (type/ave/delta) on step 376000 - 2 1.09001 1.68851e-06 - 4 0.945009 0 - 5 1.00001 5.89973e-06 - 6 109.47 0.000456067 ----------------- Step 376000 ----- CPU = 1022.5732 (sec) ---------------- -TotEng = -3367.3986 KinEng = 661.0696 Temp = 305.1951 -PotEng = -4028.4682 E_bond = 0.0468 E_angle = 4.7086 -E_dihed = 1.0113 E_impro = 0.0000 E_vdwl = 757.5725 -E_coul = 14668.4916 E_long = -19460.2990 Press = -317.5986 -Volume = 11039.4056 -SHAKE stats (type/ave/delta) on step 377000 - 2 1.08997 1.06029e-06 - 4 0.944978 0 - 5 0.999978 3.82015e-06 - 6 109.47 0.000386119 ----------------- Step 377000 ----- CPU = 1025.1648 (sec) ---------------- -TotEng = -3365.0239 KinEng = 665.4695 Temp = 307.2264 -PotEng = -4030.4933 E_bond = 0.9304 E_angle = 6.4477 -E_dihed = 0.7580 E_impro = 0.0000 E_vdwl = 745.6478 -E_coul = 14673.2106 E_long = -19457.4879 Press = -662.5103 -Volume = 11075.8040 -SHAKE stats (type/ave/delta) on step 378000 - 2 1.09006 1.44769e-06 - 4 0.945051 0 - 5 1.00005 5.12361e-06 - 6 109.47 0.000455111 ----------------- Step 378000 ----- CPU = 1027.7772 (sec) ---------------- -TotEng = -3365.8753 KinEng = 623.5587 Temp = 287.8775 -PotEng = -3989.4340 E_bond = 1.1487 E_angle = 7.0157 -E_dihed = 0.1033 E_impro = 0.0000 E_vdwl = 798.0333 -E_coul = 14663.2095 E_long = -19458.9445 Press = 699.8443 -Volume = 11160.8866 -SHAKE stats (type/ave/delta) on step 379000 - 2 1.0899 2.64303e-07 - 4 0.94491 0 - 5 0.999906 3.95684e-06 - 6 109.47 0.000343596 ----------------- Step 379000 ----- CPU = 1030.4947 (sec) ---------------- -TotEng = -3296.6981 KinEng = 683.1723 Temp = 315.3993 -PotEng = -3979.8704 E_bond = 1.5848 E_angle = 8.3017 -E_dihed = 0.8620 E_impro = 0.0000 E_vdwl = 759.4307 -E_coul = 14708.7622 E_long = -19458.8117 Press = -21.0789 -Volume = 11273.9167 -SHAKE stats (type/ave/delta) on step 380000 - 2 1.09005 1.66664e-05 - 4 0.94505 0 - 5 1.00005 1.1356e-05 - 6 109.47 0.000798083 ----------------- Step 380000 ----- CPU = 1033.1414 (sec) ---------------- -TotEng = -3362.1202 KinEng = 666.9848 Temp = 307.9260 -PotEng = -4029.1050 E_bond = 1.5648 E_angle = 7.6256 -E_dihed = 0.1034 E_impro = 0.0000 E_vdwl = 793.3390 -E_coul = 14624.2263 E_long = -19455.9643 Press = 192.0930 -Volume = 10972.4588 -SHAKE stats (type/ave/delta) on step 381000 - 2 1.08992 3.46615e-07 - 4 0.944927 0 - 5 0.999923 3.89103e-06 - 6 109.47 0.000365789 ----------------- Step 381000 ----- CPU = 1035.7199 (sec) ---------------- -TotEng = -3409.6707 KinEng = 641.8198 Temp = 296.3081 -PotEng = -4051.4904 E_bond = 0.2160 E_angle = 9.8292 -E_dihed = 1.0151 E_impro = 0.0000 E_vdwl = 759.0872 -E_coul = 14638.4008 E_long = -19460.0387 Press = -551.5938 -Volume = 11029.5949 -SHAKE stats (type/ave/delta) on step 382000 - 2 1.08999 1.9823e-06 - 4 0.944995 1.33227e-15 - 5 0.999995 4.96934e-06 - 6 109.47 0.00050789 ----------------- Step 382000 ----- CPU = 1038.3048 (sec) ---------------- -TotEng = -3377.4998 KinEng = 659.2296 Temp = 304.3457 -PotEng = -4036.7294 E_bond = 1.4601 E_angle = 5.4320 -E_dihed = 0.3212 E_impro = 0.0000 E_vdwl = 798.1926 -E_coul = 14615.5075 E_long = -19457.6428 Press = 534.0706 -Volume = 11135.5734 -SHAKE stats (type/ave/delta) on step 383000 - 2 1.0899 2.28044e-06 - 4 0.944911 0 - 5 0.999906 7.77522e-06 - 6 109.47 0.000633106 ----------------- Step 383000 ----- CPU = 1040.9349 (sec) ---------------- -TotEng = -3417.7270 KinEng = 618.3049 Temp = 285.4520 -PotEng = -4036.0319 E_bond = 0.0761 E_angle = 9.1176 -E_dihed = 0.1611 E_impro = 0.0000 E_vdwl = 753.6281 -E_coul = 14660.7560 E_long = -19459.7707 Press = -425.0776 -Volume = 10987.7702 -SHAKE stats (type/ave/delta) on step 384000 - 2 1.08998 4.51689e-06 - 4 0.944981 0 - 5 0.999979 9.35285e-06 - 6 109.47 0.000814375 ----------------- Step 384000 ----- CPU = 1043.5534 (sec) ---------------- -TotEng = -3371.6520 KinEng = 663.0271 Temp = 306.0989 -PotEng = -4034.6791 E_bond = 0.4326 E_angle = 5.5704 -E_dihed = 0.7258 E_impro = 0.0000 E_vdwl = 795.7150 -E_coul = 14621.6011 E_long = -19458.7239 Press = 622.4496 -Volume = 10900.2691 -SHAKE stats (type/ave/delta) on step 385000 - 2 1.08997 9.95225e-07 - 4 0.944978 0 - 5 0.999977 3.94902e-06 - 6 109.47 0.000371919 ----------------- Step 385000 ----- CPU = 1046.2193 (sec) ---------------- -TotEng = -3372.3405 KinEng = 652.4245 Temp = 301.2040 -PotEng = -4024.7651 E_bond = 2.0847 E_angle = 6.4831 -E_dihed = 0.8084 E_impro = 0.0000 E_vdwl = 735.4204 -E_coul = 14687.6707 E_long = -19457.2324 Press = -415.2459 -Volume = 10717.5274 -SHAKE stats (type/ave/delta) on step 386000 - 2 1.09008 9.48672e-07 - 4 0.945069 0 - 5 1.00007 7.4369e-06 - 6 109.47 0.000638701 ----------------- Step 386000 ----- CPU = 1048.8721 (sec) ---------------- -TotEng = -3396.6582 KinEng = 662.0665 Temp = 305.6554 -PotEng = -4058.7247 E_bond = 0.5985 E_angle = 7.2228 -E_dihed = 0.4633 E_impro = 0.0000 E_vdwl = 796.4731 -E_coul = 14597.4985 E_long = -19460.9809 Press = 795.8012 -Volume = 10665.8854 -SHAKE stats (type/ave/delta) on step 387000 - 2 1.09004 2.11221e-06 - 4 0.945031 0 - 5 1.00003 6.48732e-06 - 6 109.47 0.000512434 ----------------- Step 387000 ----- CPU = 1051.5388 (sec) ---------------- -TotEng = -3362.9528 KinEng = 666.7547 Temp = 307.8198 -PotEng = -4029.7075 E_bond = 0.8760 E_angle = 3.7303 -E_dihed = 1.0262 E_impro = 0.0000 E_vdwl = 754.0699 -E_coul = 14671.7883 E_long = -19461.1982 Press = 103.4223 -Volume = 10730.3675 -SHAKE stats (type/ave/delta) on step 388000 - 2 1.09002 8.76618e-07 - 4 0.945017 0 - 5 1.00002 3.90192e-06 - 6 109.47 0.000405256 ----------------- Step 388000 ----- CPU = 1054.1748 (sec) ---------------- -TotEng = -3384.0895 KinEng = 631.0467 Temp = 291.3345 -PotEng = -4015.1362 E_bond = 1.1047 E_angle = 6.7802 -E_dihed = 0.9865 E_impro = 0.0000 E_vdwl = 794.3548 -E_coul = 14641.7277 E_long = -19460.0900 Press = 351.8763 -Volume = 10963.1140 -SHAKE stats (type/ave/delta) on step 389000 - 2 1.09013 3.87097e-06 - 4 0.945111 0 - 5 1.00012 7.91888e-06 - 6 109.47 0.000629833 ----------------- Step 389000 ----- CPU = 1056.8591 (sec) ---------------- -TotEng = -3362.3573 KinEng = 670.0350 Temp = 309.3342 -PotEng = -4032.3924 E_bond = 0.2203 E_angle = 2.6360 -E_dihed = 0.9301 E_impro = 0.0000 E_vdwl = 796.6525 -E_coul = 14625.4994 E_long = -19458.3307 Press = 624.9402 -Volume = 10869.5334 -SHAKE stats (type/ave/delta) on step 390000 - 2 1.0899 2.73641e-07 - 4 0.944916 0 - 5 0.999912 3.74705e-06 - 6 109.47 0.000346959 ----------------- Step 390000 ----- CPU = 1059.5962 (sec) ---------------- -TotEng = -3402.9172 KinEng = 647.7452 Temp = 299.0437 -PotEng = -4050.6624 E_bond = 0.2310 E_angle = 5.7070 -E_dihed = 1.3889 E_impro = 0.0000 E_vdwl = 748.8665 -E_coul = 14651.8797 E_long = -19458.7354 Press = -592.7639 -Volume = 10936.9368 -SHAKE stats (type/ave/delta) on step 391000 - 2 1.09009 2.83994e-06 - 4 0.945078 0 - 5 1.00008 7.02932e-06 - 6 109.47 0.000648133 ----------------- Step 391000 ----- CPU = 1062.3482 (sec) ---------------- -TotEng = -3428.8963 KinEng = 637.2429 Temp = 294.1951 -PotEng = -4066.1392 E_bond = 0.9567 E_angle = 10.9847 -E_dihed = 0.3936 E_impro = 0.0000 E_vdwl = 800.8501 -E_coul = 14581.9769 E_long = -19461.3011 Press = 476.5676 -Volume = 10867.7017 -SHAKE stats (type/ave/delta) on step 392000 - 2 1.08997 1.55454e-06 - 4 0.944976 0 - 5 0.999976 3.6703e-06 - 6 109.47 0.000374294 ----------------- Step 392000 ----- CPU = 1065.0321 (sec) ---------------- -TotEng = -3377.1154 KinEng = 655.2900 Temp = 302.5269 -PotEng = -4032.4054 E_bond = 1.7029 E_angle = 5.3765 -E_dihed = 0.3152 E_impro = 0.0000 E_vdwl = 775.2355 -E_coul = 14646.3785 E_long = -19461.4139 Press = 39.0223 -Volume = 10913.4675 -SHAKE stats (type/ave/delta) on step 393000 - 2 1.09011 7.40786e-07 - 4 0.945096 0 - 5 1.0001 5.20537e-06 - 6 109.47 0.000465373 ----------------- Step 393000 ----- CPU = 1067.8039 (sec) ---------------- -TotEng = -3358.7712 KinEng = 635.8920 Temp = 293.5714 -PotEng = -3994.6632 E_bond = 1.5201 E_angle = 4.6910 -E_dihed = 0.5711 E_impro = 0.0000 E_vdwl = 779.3491 -E_coul = 14676.5807 E_long = -19457.3751 Press = 342.5736 -Volume = 11146.9534 -SHAKE stats (type/ave/delta) on step 394000 - 2 1.09004 6.32115e-06 - 4 0.945035 0 - 5 1.00004 7.22076e-06 - 6 109.47 0.000775351 ----------------- Step 394000 ----- CPU = 1070.5550 (sec) ---------------- -TotEng = -3429.1750 KinEng = 649.1682 Temp = 299.7007 -PotEng = -4078.3433 E_bond = 0.3161 E_angle = 4.6339 -E_dihed = 0.1315 E_impro = 0.0000 E_vdwl = 808.1884 -E_coul = 14567.6979 E_long = -19459.3111 Press = 186.4112 -Volume = 11031.2754 -SHAKE stats (type/ave/delta) on step 395000 - 2 1.08997 2.28565e-06 - 4 0.944976 0 - 5 0.999974 6.93838e-06 - 6 109.47 0.000578049 ----------------- Step 395000 ----- CPU = 1073.2961 (sec) ---------------- -TotEng = -3291.8963 KinEng = 664.6987 Temp = 306.8706 -PotEng = -3956.5951 E_bond = 0.5199 E_angle = 6.3359 -E_dihed = 1.4793 E_impro = 0.0000 E_vdwl = 771.5608 -E_coul = 14719.7121 E_long = -19456.2030 Press = 450.5856 -Volume = 11095.2181 -SHAKE stats (type/ave/delta) on step 396000 - 2 1.09012 4.04309e-06 - 4 0.945104 0 - 5 1.00011 1.42169e-05 - 6 109.47 0.00104096 ----------------- Step 396000 ----- CPU = 1076.0487 (sec) ---------------- -TotEng = -3399.3454 KinEng = 630.2841 Temp = 290.9825 -PotEng = -4029.6295 E_bond = 1.7920 E_angle = 3.7241 -E_dihed = 0.6917 E_impro = 0.0000 E_vdwl = 766.3331 -E_coul = 14658.0205 E_long = -19460.1910 Press = 69.3557 -Volume = 11049.1607 -SHAKE stats (type/ave/delta) on step 397000 - 2 1.08997 4.2805e-06 - 4 0.944972 0 - 5 0.99997 1.10277e-05 - 6 109.47 0.00107137 ----------------- Step 397000 ----- CPU = 1078.6930 (sec) ---------------- -TotEng = -3353.5410 KinEng = 653.9818 Temp = 301.9230 -PotEng = -4007.5228 E_bond = 0.4617 E_angle = 5.1694 -E_dihed = 0.5122 E_impro = 0.0000 E_vdwl = 738.3011 -E_coul = 14702.7693 E_long = -19454.7365 Press = -677.0815 -Volume = 11126.5118 -SHAKE stats (type/ave/delta) on step 398000 - 2 1.09006 3.09703e-07 - 4 0.945051 0 - 5 1.00005 4.60507e-06 - 6 109.47 0.000428017 ----------------- Step 398000 ----- CPU = 1081.3813 (sec) ---------------- -TotEng = -3408.2025 KinEng = 637.7904 Temp = 294.4479 -PotEng = -4045.9929 E_bond = 0.3944 E_angle = 4.7186 -E_dihed = 0.2104 E_impro = 0.0000 E_vdwl = 767.3423 -E_coul = 14640.1409 E_long = -19458.7995 Press = -317.2515 -Volume = 10980.3878 -SHAKE stats (type/ave/delta) on step 399000 - 2 1.08997 3.18875e-06 - 4 0.944973 1.44329e-15 - 5 0.999972 1.15364e-05 - 6 109.47 0.000800911 ----------------- Step 399000 ----- CPU = 1084.0652 (sec) ---------------- -TotEng = -3409.7969 KinEng = 663.3407 Temp = 306.2437 -PotEng = -4073.1376 E_bond = 0.8821 E_angle = 5.1955 -E_dihed = 0.9556 E_impro = 0.0000 E_vdwl = 792.6708 -E_coul = 14586.0640 E_long = -19458.9055 Press = 23.5345 -Volume = 10888.8666 -SHAKE stats (type/ave/delta) on step 400000 - 2 1.09003 3.96262e-07 - 4 0.945024 0 - 5 1.00003 4.01749e-06 - 6 109.47 0.000462641 ----------------- Step 400000 ----- CPU = 1086.6418 (sec) ---------------- -TotEng = -3386.4765 KinEng = 663.1678 Temp = 306.1639 -PotEng = -4049.6443 E_bond = 0.3180 E_angle = 4.0703 -E_dihed = 0.8474 E_impro = 0.0000 E_vdwl = 789.0827 -E_coul = 14613.3357 E_long = -19457.2984 Press = -204.7675 -Volume = 11188.8484 -SHAKE stats (type/ave/delta) on step 401000 - 2 1.08999 6.65662e-07 - 4 0.944988 0 - 5 0.999989 4.68013e-06 - 6 109.47 0.000451386 ----------------- Step 401000 ----- CPU = 1089.2502 (sec) ---------------- -TotEng = -3411.5984 KinEng = 650.9343 Temp = 300.5160 -PotEng = -4062.5327 E_bond = 0.3558 E_angle = 3.7416 -E_dihed = 0.4767 E_impro = 0.0000 E_vdwl = 867.0204 -E_coul = 14524.0751 E_long = -19458.2023 Press = 1454.2794 -Volume = 10980.5364 -SHAKE stats (type/ave/delta) on step 402000 - 2 1.0899 6.11727e-07 - 4 0.944917 0 - 5 0.999913 4.56067e-06 - 6 109.47 0.000394276 ----------------- Step 402000 ----- CPU = 1092.0698 (sec) ---------------- -TotEng = -3365.1367 KinEng = 647.4896 Temp = 298.9257 -PotEng = -4012.6263 E_bond = 0.6777 E_angle = 4.5882 -E_dihed = 0.1242 E_impro = 0.0000 E_vdwl = 791.5296 -E_coul = 14648.3188 E_long = -19457.8647 Press = 624.4851 -Volume = 10780.9556 -SHAKE stats (type/ave/delta) on step 403000 - 2 1.08994 1.47382e-06 - 4 0.944945 0 - 5 0.999944 6.86875e-06 - 6 109.47 0.000740697 ----------------- Step 403000 ----- CPU = 1094.7553 (sec) ---------------- -TotEng = -3401.2591 KinEng = 639.2374 Temp = 295.1159 -PotEng = -4040.4965 E_bond = 0.4185 E_angle = 5.0699 -E_dihed = 0.6322 E_impro = 0.0000 E_vdwl = 751.6828 -E_coul = 14661.3032 E_long = -19459.6032 Press = -540.9287 -Volume = 10955.6094 -SHAKE stats (type/ave/delta) on step 404000 - 2 1.09002 6.32069e-07 - 4 0.945016 0 - 5 1.00002 6.31584e-06 - 6 109.47 0.000550777 ----------------- Step 404000 ----- CPU = 1097.4292 (sec) ---------------- -TotEng = -3363.7142 KinEng = 659.5637 Temp = 304.4999 -PotEng = -4023.2778 E_bond = 0.0442 E_angle = 3.8407 -E_dihed = 0.4261 E_impro = 0.0000 E_vdwl = 766.2439 -E_coul = 14663.5670 E_long = -19457.3998 Press = -9.3863 -Volume = 10992.4457 -SHAKE stats (type/ave/delta) on step 405000 - 2 1.09009 3.04236e-07 - 4 0.945079 0 - 5 1.00008 3.77345e-06 - 6 109.47 0.000359307 ----------------- Step 405000 ----- CPU = 1100.0572 (sec) ---------------- -TotEng = -3403.2517 KinEng = 635.3275 Temp = 293.3108 -PotEng = -4038.5792 E_bond = 1.4154 E_angle = 3.7594 -E_dihed = 0.1595 E_impro = 0.0000 E_vdwl = 764.8157 -E_coul = 14648.9440 E_long = -19457.6732 Press = -442.5040 -Volume = 11033.3848 -SHAKE stats (type/ave/delta) on step 406000 - 2 1.09005 1.7731e-06 - 4 0.945041 0 - 5 1.00004 4.40919e-06 - 6 109.47 0.000599236 ----------------- Step 406000 ----- CPU = 1102.6852 (sec) ---------------- -TotEng = -3383.6161 KinEng = 649.9418 Temp = 300.0578 -PotEng = -4033.5579 E_bond = 0.4743 E_angle = 3.6868 -E_dihed = 0.4624 E_impro = 0.0000 E_vdwl = 817.9267 -E_coul = 14602.7139 E_long = -19458.8221 Press = 1081.9330 -Volume = 10815.2195 -SHAKE stats (type/ave/delta) on step 407000 - 2 1.09008 1.01657e-08 - 4 0.945065 0 - 5 1.00007 3.76444e-06 - 6 109.47 0.000372816 ----------------- Step 407000 ----- CPU = 1105.3764 (sec) ---------------- -TotEng = -3413.2125 KinEng = 655.8914 Temp = 302.8045 -PotEng = -4069.1039 E_bond = 0.4518 E_angle = 2.9189 -E_dihed = 0.1990 E_impro = 0.0000 E_vdwl = 783.3186 -E_coul = 14602.3829 E_long = -19458.3750 Press = 348.2437 -Volume = 10866.4416 -SHAKE stats (type/ave/delta) on step 408000 - 2 1.09008 4.57226e-08 - 4 0.945067 0 - 5 1.00007 3.95424e-06 - 6 109.47 0.000369218 ----------------- Step 408000 ----- CPU = 1107.9937 (sec) ---------------- -TotEng = -3419.0252 KinEng = 617.6376 Temp = 285.1440 -PotEng = -4036.6629 E_bond = 0.1338 E_angle = 5.6320 -E_dihed = 0.9862 E_impro = 0.0000 E_vdwl = 727.4111 -E_coul = 14688.5222 E_long = -19459.3482 Press = -1443.4192 -Volume = 11245.2527 -SHAKE stats (type/ave/delta) on step 409000 - 2 1.09011 1.13241e-06 - 4 0.945094 0 - 5 1.0001 6.20234e-06 - 6 109.47 0.000603942 ----------------- Step 409000 ----- CPU = 1110.6242 (sec) ---------------- -TotEng = -3396.2407 KinEng = 627.3505 Temp = 289.6281 -PotEng = -4023.5912 E_bond = 0.1506 E_angle = 4.5930 -E_dihed = 1.5274 E_impro = 0.0000 E_vdwl = 723.8981 -E_coul = 14708.1429 E_long = -19461.9031 Press = -1248.6783 -Volume = 11244.2678 -SHAKE stats (type/ave/delta) on step 410000 - 2 1.09005 2.74878e-07 - 4 0.945044 1.55431e-15 - 5 1.00005 4.09312e-06 - 6 109.47 0.00042162 ----------------- Step 410000 ----- CPU = 1113.2526 (sec) ---------------- -TotEng = -3338.1463 KinEng = 667.6865 Temp = 308.2500 -PotEng = -4005.8328 E_bond = 0.5701 E_angle = 5.8969 -E_dihed = 1.4542 E_impro = 0.0000 E_vdwl = 753.5213 -E_coul = 14692.1362 E_long = -19459.4116 Press = 446.1777 -Volume = 10726.8920 -SHAKE stats (type/ave/delta) on step 411000 - 2 1.09006 3.1532e-06 - 4 0.945054 0 - 5 1.00006 8.26356e-06 - 6 109.47 0.000614803 ----------------- Step 411000 ----- CPU = 1115.9058 (sec) ---------------- -TotEng = -3347.4607 KinEng = 617.1957 Temp = 284.9400 -PotEng = -3964.6564 E_bond = 1.3773 E_angle = 6.6315 -E_dihed = 0.5039 E_impro = 0.0000 E_vdwl = 767.5996 -E_coul = 14716.2154 E_long = -19456.9840 Press = 768.8275 -Volume = 10885.1250 -SHAKE stats (type/ave/delta) on step 412000 - 2 1.08996 7.0283e-06 - 4 0.944972 0 - 5 0.999968 1.47897e-05 - 6 109.47 0.00101222 ----------------- Step 412000 ----- CPU = 1118.5552 (sec) ---------------- -TotEng = -3358.0157 KinEng = 659.6362 Temp = 304.5334 -PotEng = -4017.6519 E_bond = 0.8774 E_angle = 9.1682 -E_dihed = 0.3545 E_impro = 0.0000 E_vdwl = 754.6942 -E_coul = 14675.8318 E_long = -19458.5781 Press = -311.1462 -Volume = 10999.4064 -SHAKE stats (type/ave/delta) on step 413000 - 2 1.08993 1.96395e-06 - 4 0.944938 0 - 5 0.999939 6.87463e-06 - 6 109.47 0.000754879 ----------------- Step 413000 ----- CPU = 1121.4588 (sec) ---------------- -TotEng = -3434.1085 KinEng = 654.2670 Temp = 302.0546 -PotEng = -4088.3755 E_bond = 0.1557 E_angle = 1.9165 -E_dihed = 1.6546 E_impro = 0.0000 E_vdwl = 762.4224 -E_coul = 14606.8211 E_long = -19461.3457 Press = -326.5846 -Volume = 10892.2093 -SHAKE stats (type/ave/delta) on step 414000 - 2 1.09012 2.13626e-07 - 4 0.945104 0 - 5 1.00011 3.92204e-06 - 6 109.47 0.000394333 ----------------- Step 414000 ----- CPU = 1124.2456 (sec) ---------------- -TotEng = -3412.7716 KinEng = 670.7685 Temp = 309.6728 -PotEng = -4083.5400 E_bond = 0.1406 E_angle = 5.4945 -E_dihed = 0.7024 E_impro = 0.0000 E_vdwl = 768.8777 -E_coul = 14598.5111 E_long = -19457.2664 Press = -384.3654 -Volume = 10882.2471 -SHAKE stats (type/ave/delta) on step 415000 - 2 1.08999 2.35123e-07 - 4 0.944995 0 - 5 0.999995 4.14209e-06 - 6 109.47 0.000377726 ----------------- Step 415000 ----- CPU = 1127.0083 (sec) ---------------- -TotEng = -3357.8094 KinEng = 684.2102 Temp = 315.8784 -PotEng = -4042.0195 E_bond = 0.0922 E_angle = 8.4607 -E_dihed = 0.9494 E_impro = 0.0000 E_vdwl = 753.1601 -E_coul = 14652.6815 E_long = -19457.3635 Press = -773.1809 -Volume = 11318.6144 -SHAKE stats (type/ave/delta) on step 416000 - 2 1.09006 1.95921e-07 - 4 0.945053 0 - 5 1.00006 4.22833e-06 - 6 109.47 0.000400053 ----------------- Step 416000 ----- CPU = 1129.7663 (sec) ---------------- -TotEng = -3346.6121 KinEng = 661.6817 Temp = 305.4777 -PotEng = -4008.2938 E_bond = 0.0745 E_angle = 8.2730 -E_dihed = 0.9406 E_impro = 0.0000 E_vdwl = 759.5602 -E_coul = 14683.0969 E_long = -19460.2390 Press = -315.8560 -Volume = 11019.2115 -SHAKE stats (type/ave/delta) on step 417000 - 2 1.09004 7.98e-07 - 4 0.945038 0 - 5 1.00004 5.31259e-06 - 6 109.47 0.000495063 ----------------- Step 417000 ----- CPU = 1132.5517 (sec) ---------------- -TotEng = -3349.7992 KinEng = 647.2841 Temp = 298.8308 -PotEng = -3997.0833 E_bond = 0.3352 E_angle = 4.7582 -E_dihed = 0.9635 E_impro = 0.0000 E_vdwl = 753.9050 -E_coul = 14699.7212 E_long = -19456.7663 Press = -155.5025 -Volume = 10923.1130 -SHAKE stats (type/ave/delta) on step 418000 - 2 1.0899 3.8179e-06 - 4 0.944909 0 - 5 0.999905 6.95091e-06 - 6 109.47 0.000666797 ----------------- Step 418000 ----- CPU = 1135.3270 (sec) ---------------- -TotEng = -3358.7201 KinEng = 687.5910 Temp = 317.4392 -PotEng = -4046.3111 E_bond = 0.5418 E_angle = 3.3756 -E_dihed = 1.0006 E_impro = 0.0000 E_vdwl = 770.7116 -E_coul = 14636.5600 E_long = -19458.5006 Press = -122.4488 -Volume = 11004.8363 -SHAKE stats (type/ave/delta) on step 419000 - 2 1.08997 3.83501e-07 - 4 0.944978 0 - 5 0.999977 3.60045e-06 - 6 109.47 0.000347866 ----------------- Step 419000 ----- CPU = 1138.1282 (sec) ---------------- -TotEng = -3394.6608 KinEng = 635.7885 Temp = 293.5237 -PotEng = -4030.4493 E_bond = 0.4858 E_angle = 2.5102 -E_dihed = 0.2930 E_impro = 0.0000 E_vdwl = 729.6375 -E_coul = 14694.4116 E_long = -19457.7874 Press = -667.6348 -Volume = 10907.8248 -SHAKE stats (type/ave/delta) on step 420000 - 2 1.08995 9.70391e-07 - 4 0.944955 0 - 5 0.999953 3.79536e-06 - 6 109.47 0.000395728 ----------------- Step 420000 ----- CPU = 1140.9746 (sec) ---------------- -TotEng = -3409.4399 KinEng = 632.5371 Temp = 292.0226 -PotEng = -4041.9771 E_bond = 0.2162 E_angle = 5.3683 -E_dihed = 0.6659 E_impro = 0.0000 E_vdwl = 752.3713 -E_coul = 14656.4590 E_long = -19457.0577 Press = -417.4324 -Volume = 10940.6840 -SHAKE stats (type/ave/delta) on step 421000 - 2 1.08989 9.16843e-07 - 4 0.944902 0 - 5 0.999897 5.68113e-06 - 6 109.47 0.00051764 ----------------- Step 421000 ----- CPU = 1143.8261 (sec) ---------------- -TotEng = -3368.2470 KinEng = 635.5205 Temp = 293.3999 -PotEng = -4003.7674 E_bond = 1.8027 E_angle = 6.6889 -E_dihed = 0.9689 E_impro = 0.0000 E_vdwl = 773.0844 -E_coul = 14672.2452 E_long = -19458.5575 Press = 36.9390 -Volume = 11016.6261 -SHAKE stats (type/ave/delta) on step 422000 - 2 1.09007 1.87967e-06 - 4 0.945058 0 - 5 1.00006 5.63699e-06 - 6 109.47 0.000547836 ----------------- Step 422000 ----- CPU = 1146.6190 (sec) ---------------- -TotEng = -3426.7759 KinEng = 643.0945 Temp = 296.8966 -PotEng = -4069.8704 E_bond = 0.6819 E_angle = 4.4639 -E_dihed = 0.3602 E_impro = 0.0000 E_vdwl = 801.4092 -E_coul = 14583.2129 E_long = -19459.9984 Press = 290.2475 -Volume = 10875.2260 -SHAKE stats (type/ave/delta) on step 423000 - 2 1.09003 5.68879e-07 - 4 0.945026 0 - 5 1.00003 4.59781e-06 - 6 109.47 0.00038672 ----------------- Step 423000 ----- CPU = 1149.3512 (sec) ---------------- -TotEng = -3337.7637 KinEng = 658.7169 Temp = 304.1090 -PotEng = -3996.4806 E_bond = 0.0124 E_angle = 3.5720 -E_dihed = 0.3731 E_impro = 0.0000 E_vdwl = 786.7212 -E_coul = 14670.9302 E_long = -19458.0895 Press = 1409.6223 -Volume = 10557.7105 -SHAKE stats (type/ave/delta) on step 424000 - 2 1.09002 8.98396e-07 - 4 0.945016 0 - 5 1.00002 4.17903e-06 - 6 109.47 0.000352218 ----------------- Step 424000 ----- CPU = 1152.1371 (sec) ---------------- -TotEng = -3346.1548 KinEng = 659.0755 Temp = 304.2746 -PotEng = -4005.2303 E_bond = 0.3083 E_angle = 8.1901 -E_dihed = 0.2654 E_impro = 0.0000 E_vdwl = 697.8789 -E_coul = 14746.5595 E_long = -19458.4326 Press = -909.9834 -Volume = 10713.2172 -SHAKE stats (type/ave/delta) on step 425000 - 2 1.09011 2.01757e-06 - 4 0.945096 0 - 5 1.0001 7.4121e-06 - 6 109.47 0.000536225 ----------------- Step 425000 ----- CPU = 1154.7223 (sec) ---------------- -TotEng = -3362.7479 KinEng = 663.1007 Temp = 306.1328 -PotEng = -4025.8486 E_bond = 0.5431 E_angle = 5.1892 -E_dihed = 0.6941 E_impro = 0.0000 E_vdwl = 799.3012 -E_coul = 14628.5048 E_long = -19460.0810 Press = 970.4581 -Volume = 10744.2655 -SHAKE stats (type/ave/delta) on step 426000 - 2 1.09002 1.30037e-06 - 4 0.945015 0 - 5 1.00002 4.697e-06 - 6 109.47 0.000504904 ----------------- Step 426000 ----- CPU = 1157.3760 (sec) ---------------- -TotEng = -3369.7765 KinEng = 640.4485 Temp = 295.6751 -PotEng = -4010.2250 E_bond = 0.7308 E_angle = 2.8217 -E_dihed = 1.3827 E_impro = 0.0000 E_vdwl = 755.6706 -E_coul = 14687.2377 E_long = -19458.0685 Press = -5.3070 -Volume = 10835.8989 -SHAKE stats (type/ave/delta) on step 427000 - 2 1.08997 3.32e-06 - 4 0.944981 0 - 5 0.999977 1.32413e-05 - 6 109.47 0.000710895 ----------------- Step 427000 ----- CPU = 1160.1278 (sec) ---------------- -TotEng = -3402.5297 KinEng = 654.8192 Temp = 302.3095 -PotEng = -4057.3489 E_bond = 0.3584 E_angle = 5.1313 -E_dihed = 0.2814 E_impro = 0.0000 E_vdwl = 745.0826 -E_coul = 14649.9261 E_long = -19458.1286 Press = -543.2477 -Volume = 11081.4530 -SHAKE stats (type/ave/delta) on step 428000 - 2 1.09005 2.19344e-06 - 4 0.945043 0 - 5 1.00005 3.72689e-06 - 6 109.47 0.000421869 ----------------- Step 428000 ----- CPU = 1162.7488 (sec) ---------------- -TotEng = -3379.7260 KinEng = 646.5081 Temp = 298.4726 -PotEng = -4026.2341 E_bond = 2.0723 E_angle = 5.0026 -E_dihed = 0.6770 E_impro = 0.0000 E_vdwl = 784.1064 -E_coul = 14643.5401 E_long = -19461.6326 Press = 31.2548 -Volume = 11086.0849 -SHAKE stats (type/ave/delta) on step 429000 - 2 1.08999 1.00115e-06 - 4 0.944993 0 - 5 0.999994 4.51792e-06 - 6 109.47 0.000449182 ----------------- Step 429000 ----- CPU = 1165.2680 (sec) ---------------- -TotEng = -3347.3037 KinEng = 689.7331 Temp = 318.4282 -PotEng = -4037.0368 E_bond = 0.1234 E_angle = 3.8176 -E_dihed = 1.2110 E_impro = 0.0000 E_vdwl = 792.3384 -E_coul = 14623.9150 E_long = -19458.4422 Press = 760.0805 -Volume = 10855.3384 -SHAKE stats (type/ave/delta) on step 430000 - 2 1.09007 2.22526e-06 - 4 0.94506 1.44329e-15 - 5 1.00006 5.71232e-06 - 6 109.47 0.000472323 ----------------- Step 430000 ----- CPU = 1167.8347 (sec) ---------------- -TotEng = -3429.7990 KinEng = 653.1941 Temp = 301.5593 -PotEng = -4082.9931 E_bond = 0.5855 E_angle = 3.0434 -E_dihed = 0.6418 E_impro = 0.0000 E_vdwl = 819.7652 -E_coul = 14551.1632 E_long = -19458.1922 Press = 1251.4494 -Volume = 10685.1289 -SHAKE stats (type/ave/delta) on step 431000 - 2 1.09008 4.58636e-07 - 4 0.945067 0 - 5 1.00007 5.55172e-06 - 6 109.47 0.000398438 ----------------- Step 431000 ----- CPU = 1170.5716 (sec) ---------------- -TotEng = -3407.4942 KinEng = 636.6666 Temp = 293.9291 -PotEng = -4044.1607 E_bond = 0.2337 E_angle = 3.4206 -E_dihed = 1.4497 E_impro = 0.0000 E_vdwl = 742.9550 -E_coul = 14666.6654 E_long = -19458.8851 Press = -489.1202 -Volume = 10811.8701 -SHAKE stats (type/ave/delta) on step 432000 - 2 1.08998 1.54172e-06 - 4 0.944984 0 - 5 0.999984 5.71877e-06 - 6 109.47 0.000440987 ----------------- Step 432000 ----- CPU = 1173.4963 (sec) ---------------- -TotEng = -3462.2685 KinEng = 652.7596 Temp = 301.3587 -PotEng = -4115.0282 E_bond = 0.2753 E_angle = 5.3179 -E_dihed = 0.4216 E_impro = 0.0000 E_vdwl = 812.7212 -E_coul = 14526.5083 E_long = -19460.2725 Press = -13.3747 -Volume = 10873.2488 -SHAKE stats (type/ave/delta) on step 433000 - 2 1.09006 7.67791e-06 - 4 0.94505 0 - 5 1.00005 1.3114e-05 - 6 109.47 0.00105674 ----------------- Step 433000 ----- CPU = 1176.3721 (sec) ---------------- -TotEng = -3367.6504 KinEng = 650.4053 Temp = 300.2718 -PotEng = -4018.0557 E_bond = 0.6557 E_angle = 4.2830 -E_dihed = 1.2185 E_impro = 0.0000 E_vdwl = 746.0900 -E_coul = 14689.3014 E_long = -19459.6043 Press = -333.7766 -Volume = 11001.1692 -SHAKE stats (type/ave/delta) on step 434000 - 2 1.09003 1.35175e-07 - 4 0.945024 0 - 5 1.00003 4.08948e-06 - 6 109.47 0.000369835 ----------------- Step 434000 ----- CPU = 1179.1742 (sec) ---------------- -TotEng = -3384.4933 KinEng = 662.6811 Temp = 305.9391 -PotEng = -4047.1744 E_bond = 0.2795 E_angle = 5.3325 -E_dihed = 1.8358 E_impro = 0.0000 E_vdwl = 735.1222 -E_coul = 14672.5063 E_long = -19462.2508 Press = -775.3986 -Volume = 10999.0288 -SHAKE stats (type/ave/delta) on step 435000 - 2 1.08996 5.22698e-07 - 4 0.944965 0 - 5 0.999963 3.51602e-06 - 6 109.47 0.000396736 ----------------- Step 435000 ----- CPU = 1181.9649 (sec) ---------------- -TotEng = -3410.0235 KinEng = 635.5645 Temp = 293.4203 -PotEng = -4045.5880 E_bond = 1.7883 E_angle = 2.6592 -E_dihed = 2.7509 E_impro = 0.0000 E_vdwl = 759.3429 -E_coul = 14645.4234 E_long = -19457.5528 Press = -260.5230 -Volume = 10905.0237 -SHAKE stats (type/ave/delta) on step 436000 - 2 1.09002 1.63665e-06 - 4 0.945014 0 - 5 1.00002 7.18971e-06 - 6 109.47 0.000649989 ----------------- Step 436000 ----- CPU = 1185.2927 (sec) ---------------- -TotEng = -3383.0342 KinEng = 666.6192 Temp = 307.7572 -PotEng = -4049.6534 E_bond = 0.9445 E_angle = 4.4432 -E_dihed = 0.5544 E_impro = 0.0000 E_vdwl = 776.4047 -E_coul = 14628.2223 E_long = -19460.2224 Press = -144.8310 -Volume = 11013.6671 -SHAKE stats (type/ave/delta) on step 437000 - 2 1.08995 2.74811e-06 - 4 0.944954 0 - 5 0.999952 7.32318e-06 - 6 109.47 0.000597924 ----------------- Step 437000 ----- CPU = 1188.0084 (sec) ---------------- -TotEng = -3294.2612 KinEng = 666.1091 Temp = 307.5217 -PotEng = -3960.3703 E_bond = 0.1402 E_angle = 4.9751 -E_dihed = 2.0260 E_impro = 0.0000 E_vdwl = 730.1162 -E_coul = 14759.2709 E_long = -19456.8987 Press = -191.7882 -Volume = 11036.9744 -SHAKE stats (type/ave/delta) on step 438000 - 2 1.08995 7.15719e-07 - 4 0.944954 0 - 5 0.999953 5.30154e-06 - 6 109.47 0.000455377 ----------------- Step 438000 ----- CPU = 1190.8613 (sec) ---------------- -TotEng = -3327.3318 KinEng = 669.4435 Temp = 309.0611 -PotEng = -3996.7753 E_bond = 0.4829 E_angle = 2.1460 -E_dihed = 0.6303 E_impro = 0.0000 E_vdwl = 741.2882 -E_coul = 14716.1061 E_long = -19457.4289 Press = -537.6350 -Volume = 11231.1710 -SHAKE stats (type/ave/delta) on step 439000 - 2 1.08989 3.20333e-06 - 4 0.944906 0 - 5 0.999901 1.06276e-05 - 6 109.47 0.000744584 ----------------- Step 439000 ----- CPU = 1193.6254 (sec) ---------------- -TotEng = -3435.1601 KinEng = 626.7005 Temp = 289.3280 -PotEng = -4061.8606 E_bond = 0.4492 E_angle = 2.9259 -E_dihed = 0.1034 E_impro = 0.0000 E_vdwl = 811.9487 -E_coul = 14582.3744 E_long = -19459.6621 Press = 562.9680 -Volume = 10965.9692 -SHAKE stats (type/ave/delta) on step 440000 - 2 1.08987 1.38776e-06 - 4 0.944888 0 - 5 0.999882 6.94175e-06 - 6 109.47 0.000665238 ----------------- Step 440000 ----- CPU = 1196.3125 (sec) ---------------- -TotEng = -3364.6929 KinEng = 653.4037 Temp = 301.6561 -PotEng = -4018.0966 E_bond = 0.4125 E_angle = 1.9423 -E_dihed = 0.2938 E_impro = 0.0000 E_vdwl = 725.5070 -E_coul = 14714.8929 E_long = -19461.1450 Press = -761.9617 -Volume = 10966.3408 -SHAKE stats (type/ave/delta) on step 441000 - 2 1.08991 4.96811e-08 - 4 0.944921 0 - 5 0.999918 4.14525e-06 - 6 109.47 0.00036723 ----------------- Step 441000 ----- CPU = 1198.9282 (sec) ---------------- -TotEng = -3383.0814 KinEng = 660.3351 Temp = 304.8561 -PotEng = -4043.4164 E_bond = 0.0008 E_angle = 3.3211 -E_dihed = 0.8650 E_impro = 0.0000 E_vdwl = 801.0714 -E_coul = 14610.2101 E_long = -19458.8848 Press = 631.4095 -Volume = 10951.7769 -SHAKE stats (type/ave/delta) on step 442000 - 2 1.08998 3.84753e-07 - 4 0.944983 0 - 5 0.999983 3.74263e-06 - 6 109.47 0.00034108 ----------------- Step 442000 ----- CPU = 1201.6213 (sec) ---------------- -TotEng = -3359.8665 KinEng = 660.0445 Temp = 304.7219 -PotEng = -4019.9111 E_bond = 0.6170 E_angle = 3.8743 -E_dihed = 0.4275 E_impro = 0.0000 E_vdwl = 747.1068 -E_coul = 14686.8204 E_long = -19458.7570 Press = -684.0001 -Volume = 11109.7803 -SHAKE stats (type/ave/delta) on step 443000 - 2 1.08999 2.01454e-06 - 4 0.944993 0 - 5 0.999993 9.80418e-06 - 6 109.47 0.000896054 ----------------- Step 443000 ----- CPU = 1204.2062 (sec) ---------------- -TotEng = -3408.2223 KinEng = 643.4471 Temp = 297.0594 -PotEng = -4051.6694 E_bond = 1.5996 E_angle = 4.0234 -E_dihed = 0.6121 E_impro = 0.0000 E_vdwl = 799.5321 -E_coul = 14602.0788 E_long = -19459.5154 Press = 533.4707 -Volume = 10931.9411 -SHAKE stats (type/ave/delta) on step 444000 - 2 1.09004 1.06358e-07 - 4 0.945033 0 - 5 1.00004 3.78231e-06 - 6 109.47 0.00033963 ----------------- Step 444000 ----- CPU = 1206.8596 (sec) ---------------- -TotEng = -3418.7043 KinEng = 632.2371 Temp = 291.8841 -PotEng = -4050.9414 E_bond = 0.0877 E_angle = 3.2631 -E_dihed = 0.9191 E_impro = 0.0000 E_vdwl = 796.9118 -E_coul = 14608.2839 E_long = -19460.4071 Press = 382.6701 -Volume = 10959.4594 -SHAKE stats (type/ave/delta) on step 445000 - 2 1.08994 4.89421e-07 - 4 0.944948 1.66533e-15 - 5 0.999946 3.60527e-06 - 6 109.47 0.000364557 ----------------- Step 445000 ----- CPU = 1209.5601 (sec) ---------------- -TotEng = -3352.7209 KinEng = 650.2416 Temp = 300.1962 -PotEng = -4002.9625 E_bond = 0.0892 E_angle = 2.5222 -E_dihed = 0.5126 E_impro = 0.0000 E_vdwl = 759.1185 -E_coul = 14693.3211 E_long = -19458.5262 Press = 106.1140 -Volume = 10943.4026 -SHAKE stats (type/ave/delta) on step 446000 - 2 1.08989 2.48053e-06 - 4 0.944905 7.77156e-16 - 5 0.999902 1.07776e-05 - 6 109.47 0.000705305 ----------------- Step 446000 ----- CPU = 1212.1395 (sec) ---------------- -TotEng = -3357.0404 KinEng = 661.9981 Temp = 305.6238 -PotEng = -4019.0384 E_bond = 0.0046 E_angle = 2.6171 -E_dihed = 0.1944 E_impro = 0.0000 E_vdwl = 775.1609 -E_coul = 14661.8668 E_long = -19458.8822 Press = 601.7381 -Volume = 10834.4311 -SHAKE stats (type/ave/delta) on step 447000 - 2 1.09003 2.52669e-06 - 4 0.945024 0 - 5 1.00003 9.75669e-06 - 6 109.47 0.0010525 ----------------- Step 447000 ----- CPU = 1214.8442 (sec) ---------------- -TotEng = -3452.5027 KinEng = 622.1051 Temp = 287.2065 -PotEng = -4074.6078 E_bond = 0.0182 E_angle = 3.5599 -E_dihed = 0.5266 E_impro = 0.0000 E_vdwl = 764.6120 -E_coul = 14612.3554 E_long = -19455.6799 Press = -336.0035 -Volume = 10881.2491 -SHAKE stats (type/ave/delta) on step 448000 - 2 1.08996 3.73408e-07 - 4 0.944964 0 - 5 0.999963 4.43707e-06 - 6 109.47 0.000436113 ----------------- Step 448000 ----- CPU = 1217.4746 (sec) ---------------- -TotEng = -3394.0654 KinEng = 645.7602 Temp = 298.1273 -PotEng = -4039.8256 E_bond = 0.2524 E_angle = 4.3417 -E_dihed = 0.6002 E_impro = 0.0000 E_vdwl = 782.6699 -E_coul = 14629.4728 E_long = -19457.1626 Press = 249.9868 -Volume = 11028.9848 -SHAKE stats (type/ave/delta) on step 449000 - 2 1.08994 3.40964e-07 - 4 0.944947 0 - 5 0.999945 4.58061e-06 - 6 109.47 0.000370051 ----------------- Step 449000 ----- CPU = 1220.1093 (sec) ---------------- -TotEng = -3336.8255 KinEng = 669.1605 Temp = 308.9305 -PotEng = -4005.9860 E_bond = 0.0910 E_angle = 8.0224 -E_dihed = 0.1500 E_impro = 0.0000 E_vdwl = 828.5524 -E_coul = 14616.3456 E_long = -19459.1474 Press = 1434.0300 -Volume = 11045.0259 -SHAKE stats (type/ave/delta) on step 450000 - 2 1.08995 1.4629e-07 - 4 0.944959 1.77636e-15 - 5 0.999958 4.32454e-06 - 6 109.47 0.000376421 ----------------- Step 450000 ----- CPU = 1222.8465 (sec) ---------------- -TotEng = -3387.9945 KinEng = 650.8266 Temp = 300.4663 -PotEng = -4038.8211 E_bond = 0.0366 E_angle = 2.2741 -E_dihed = 0.2590 E_impro = 0.0000 E_vdwl = 827.9461 -E_coul = 14589.3444 E_long = -19458.6813 Press = 1309.6437 -Volume = 10865.5476 -SHAKE stats (type/ave/delta) on step 451000 - 2 1.08998 1.41527e-07 - 4 0.944981 0 - 5 0.99998 3.7726e-06 - 6 109.47 0.000383149 ----------------- Step 451000 ----- CPU = 1225.4922 (sec) ---------------- -TotEng = -3477.3053 KinEng = 586.8939 Temp = 270.9505 -PotEng = -4064.1992 E_bond = 0.2428 E_angle = 2.9268 -E_dihed = 0.2820 E_impro = 0.0000 E_vdwl = 774.2161 -E_coul = 14616.3249 E_long = -19458.1918 Press = 320.1110 -Volume = 10693.5453 -SHAKE stats (type/ave/delta) on step 452000 - 2 1.09005 3.15049e-07 - 4 0.945045 0 - 5 1.00005 4.7188e-06 - 6 109.47 0.000417458 ----------------- Step 452000 ----- CPU = 1228.1858 (sec) ---------------- -TotEng = -3373.6226 KinEng = 632.5254 Temp = 292.0172 -PotEng = -4006.1479 E_bond = 0.0964 E_angle = 2.8805 -E_dihed = 0.6342 E_impro = 0.0000 E_vdwl = 714.6494 -E_coul = 14734.8094 E_long = -19459.2178 Press = -904.3991 -Volume = 10991.9880 -SHAKE stats (type/ave/delta) on step 453000 - 2 1.09 4.51617e-06 - 4 0.945006 0 - 5 1 1.2267e-05 - 6 109.47 0.00123322 ----------------- Step 453000 ----- CPU = 1231.2821 (sec) ---------------- -TotEng = -3377.6592 KinEng = 635.6697 Temp = 293.4688 -PotEng = -4013.3290 E_bond = 0.2096 E_angle = 3.5852 -E_dihed = 0.5617 E_impro = 0.0000 E_vdwl = 788.2272 -E_coul = 14650.7115 E_long = -19456.6241 Press = 207.9111 -Volume = 11146.1286 -SHAKE stats (type/ave/delta) on step 454000 - 2 1.09004 1.29093e-07 - 4 0.945034 0 - 5 1.00004 3.91664e-06 - 6 109.47 0.000353134 ----------------- Step 454000 ----- CPU = 1233.9149 (sec) ---------------- -TotEng = -3396.3362 KinEng = 657.8228 Temp = 303.6962 -PotEng = -4054.1590 E_bond = 0.4223 E_angle = 1.2415 -E_dihed = 1.1120 E_impro = 0.0000 E_vdwl = 803.8953 -E_coul = 14596.6336 E_long = -19457.4637 Press = 1011.7078 -Volume = 10650.6620 -SHAKE stats (type/ave/delta) on step 455000 - 2 1.08992 7.02371e-08 - 4 0.944931 7.77156e-16 - 5 0.999928 3.62972e-06 - 6 109.47 0.000373205 ----------------- Step 455000 ----- CPU = 1236.5892 (sec) ---------------- -TotEng = -3410.8027 KinEng = 649.1833 Temp = 299.7076 -PotEng = -4059.9860 E_bond = 0.0446 E_angle = 3.1208 -E_dihed = 0.0634 E_impro = 0.0000 E_vdwl = 749.1595 -E_coul = 14647.0003 E_long = -19459.3746 Press = -357.1928 -Volume = 10756.9102 -SHAKE stats (type/ave/delta) on step 456000 - 2 1.09008 5.36515e-07 - 4 0.945067 0 - 5 1.00007 4.25219e-06 - 6 109.47 0.000384712 ----------------- Step 456000 ----- CPU = 1239.2006 (sec) ---------------- -TotEng = -3381.8394 KinEng = 650.6222 Temp = 300.3719 -PotEng = -4032.4616 E_bond = 0.0650 E_angle = 3.7599 -E_dihed = 0.1815 E_impro = 0.0000 E_vdwl = 729.4820 -E_coul = 14692.5239 E_long = -19458.4738 Press = -1100.9095 -Volume = 11198.8966 -SHAKE stats (type/ave/delta) on step 457000 - 2 1.08994 2.27569e-06 - 4 0.944952 0 - 5 0.999949 7.27064e-06 - 6 109.47 0.000804433 ----------------- Step 457000 ----- CPU = 1241.7722 (sec) ---------------- -TotEng = -3394.2711 KinEng = 647.8864 Temp = 299.1089 -PotEng = -4042.1575 E_bond = 0.1827 E_angle = 3.1316 -E_dihed = 0.1572 E_impro = 0.0000 E_vdwl = 813.2536 -E_coul = 14598.2845 E_long = -19457.1672 Press = 1123.5813 -Volume = 10864.7642 -SHAKE stats (type/ave/delta) on step 458000 - 2 1.09002 1.90434e-06 - 4 0.945016 0 - 5 1.00002 6.92106e-06 - 6 109.47 0.00062438 ----------------- Step 458000 ----- CPU = 1244.4044 (sec) ---------------- -TotEng = -3345.8682 KinEng = 680.7326 Temp = 314.2730 -PotEng = -4026.6008 E_bond = 0.6723 E_angle = 3.3275 -E_dihed = 0.1020 E_impro = 0.0000 E_vdwl = 823.5218 -E_coul = 14604.6608 E_long = -19458.8853 Press = 1036.0914 -Volume = 11059.7687 -SHAKE stats (type/ave/delta) on step 459000 - 2 1.08996 2.02006e-07 - 4 0.944969 0 - 5 0.999968 3.80421e-06 - 6 109.47 0.000377562 ----------------- Step 459000 ----- CPU = 1247.0134 (sec) ---------------- -TotEng = -3388.8241 KinEng = 643.6274 Temp = 297.1426 -PotEng = -4032.4515 E_bond = 0.0465 E_angle = 3.5268 -E_dihed = 0.1276 E_impro = 0.0000 E_vdwl = 736.1788 -E_coul = 14685.6812 E_long = -19458.0125 Press = -400.0675 -Volume = 10908.6392 -SHAKE stats (type/ave/delta) on step 460000 - 2 1.08997 1.76928e-06 - 4 0.944977 0 - 5 0.999975 1.44486e-05 - 6 109.47 0.000763044 ----------------- Step 460000 ----- CPU = 1249.6659 (sec) ---------------- -TotEng = -3357.6842 KinEng = 641.8051 Temp = 296.3014 -PotEng = -3999.4894 E_bond = 0.3432 E_angle = 5.4498 -E_dihed = 0.6445 E_impro = 0.0000 E_vdwl = 728.9168 -E_coul = 14722.3234 E_long = -19457.1672 Press = -824.4034 -Volume = 11140.1383 -SHAKE stats (type/ave/delta) on step 461000 - 2 1.09 1.66566e-06 - 4 0.944998 0 - 5 0.999999 1.01108e-05 - 6 109.47 0.000808825 ----------------- Step 461000 ----- CPU = 1252.6170 (sec) ---------------- -TotEng = -3404.0710 KinEng = 650.9741 Temp = 300.5344 -PotEng = -4055.0451 E_bond = 0.6398 E_angle = 3.8030 -E_dihed = 0.9943 E_impro = 0.0000 E_vdwl = 753.2035 -E_coul = 14642.3018 E_long = -19455.9875 Press = -517.8657 -Volume = 10812.6454 -SHAKE stats (type/ave/delta) on step 462000 - 2 1.09001 2.93383e-06 - 4 0.945006 0 - 5 1.00001 6.59573e-06 - 6 109.47 0.000609487 ----------------- Step 462000 ----- CPU = 1255.5392 (sec) ---------------- -TotEng = -3380.0868 KinEng = 634.8309 Temp = 293.0816 -PotEng = -4014.9177 E_bond = 0.0967 E_angle = 5.0823 -E_dihed = 0.8161 E_impro = 0.0000 E_vdwl = 714.5846 -E_coul = 14723.6455 E_long = -19459.1429 Press = -1167.9378 -Volume = 11029.8446 -SHAKE stats (type/ave/delta) on step 463000 - 2 1.0901 4.74124e-07 - 4 0.945086 0 - 5 1.00009 5.03771e-06 - 6 109.47 0.000499501 ----------------- Step 463000 ----- CPU = 1258.4109 (sec) ---------------- -TotEng = -3418.9329 KinEng = 627.1032 Temp = 289.5140 -PotEng = -4046.0361 E_bond = 0.5425 E_angle = 4.4723 -E_dihed = 0.1142 E_impro = 0.0000 E_vdwl = 721.6032 -E_coul = 14687.0097 E_long = -19459.7780 Press = -886.5356 -Volume = 10893.3274 -SHAKE stats (type/ave/delta) on step 464000 - 2 1.09008 4.38819e-07 - 4 0.945066 0 - 5 1.00007 4.19447e-06 - 6 109.47 0.000460456 ----------------- Step 464000 ----- CPU = 1261.3341 (sec) ---------------- -TotEng = -3425.0903 KinEng = 631.1807 Temp = 291.3964 -PotEng = -4056.2710 E_bond = 0.6455 E_angle = 5.6756 -E_dihed = 0.8117 E_impro = 0.0000 E_vdwl = 791.8043 -E_coul = 14602.6621 E_long = -19457.8701 Press = 458.4465 -Volume = 10881.0495 -SHAKE stats (type/ave/delta) on step 465000 - 2 1.09021 4.71e-06 - 4 0.945187 0 - 5 1.0002 1.51984e-05 - 6 109.47 0.00101599 ----------------- Step 465000 ----- CPU = 1264.0633 (sec) ---------------- -TotEng = -3347.7456 KinEng = 675.7116 Temp = 311.9549 -PotEng = -4023.4571 E_bond = 0.0891 E_angle = 2.9214 -E_dihed = 0.2519 E_impro = 0.0000 E_vdwl = 838.2887 -E_coul = 14597.0239 E_long = -19462.0322 Press = 1736.1747 -Volume = 10756.6692 -SHAKE stats (type/ave/delta) on step 466000 - 2 1.09002 2.17465e-07 - 4 0.945018 0 - 5 1.00002 4.59823e-06 - 6 109.47 0.000400327 ----------------- Step 466000 ----- CPU = 1266.6962 (sec) ---------------- -TotEng = -3382.7215 KinEng = 703.8485 Temp = 324.9448 -PotEng = -4086.5701 E_bond = 1.0095 E_angle = 3.5461 -E_dihed = 0.3059 E_impro = 0.0000 E_vdwl = 785.5922 -E_coul = 14581.1449 E_long = -19458.1687 Press = -248.5744 -Volume = 11022.2643 -SHAKE stats (type/ave/delta) on step 467000 - 2 1.09001 2.18971e-06 - 4 0.945005 0 - 5 1.00001 7.06001e-06 - 6 109.47 0.000609543 ----------------- Step 467000 ----- CPU = 1269.3240 (sec) ---------------- -TotEng = -3367.3199 KinEng = 641.4358 Temp = 296.1308 -PotEng = -4008.7556 E_bond = 0.2479 E_angle = 6.5557 -E_dihed = 0.1341 E_impro = 0.0000 E_vdwl = 840.2852 -E_coul = 14602.4789 E_long = -19458.4575 Press = 1761.5268 -Volume = 10861.0844 -SHAKE stats (type/ave/delta) on step 468000 - 2 1.08998 1.89661e-06 - 4 0.944982 0 - 5 0.999982 7.99075e-06 - 6 109.47 0.000622624 ----------------- Step 468000 ----- CPU = 1272.0493 (sec) ---------------- -TotEng = -3376.4906 KinEng = 661.0403 Temp = 305.1816 -PotEng = -4037.5309 E_bond = 0.0250 E_angle = 4.4876 -E_dihed = 0.1321 E_impro = 0.0000 E_vdwl = 708.8755 -E_coul = 14705.4284 E_long = -19456.4795 Press = -1191.0888 -Volume = 10962.4160 -SHAKE stats (type/ave/delta) on step 469000 - 2 1.08995 8.40535e-07 - 4 0.944957 0 - 5 0.999956 4.5678e-06 - 6 109.47 0.000423607 ----------------- Step 469000 ----- CPU = 1274.7780 (sec) ---------------- -TotEng = -3426.5148 KinEng = 621.2707 Temp = 286.8213 -PotEng = -4047.7855 E_bond = 1.6715 E_angle = 5.5156 -E_dihed = 0.5079 E_impro = 0.0000 E_vdwl = 808.0633 -E_coul = 14594.3359 E_long = -19457.8796 Press = 375.2119 -Volume = 10856.8793 -SHAKE stats (type/ave/delta) on step 470000 - 2 1.09013 5.9698e-07 - 4 0.945114 0 - 5 1.00012 4.67048e-06 - 6 109.47 0.000411456 ----------------- Step 470000 ----- CPU = 1277.4362 (sec) ---------------- -TotEng = -3424.0450 KinEng = 668.1154 Temp = 308.4480 -PotEng = -4092.1604 E_bond = 0.0856 E_angle = 5.5003 -E_dihed = 0.2270 E_impro = 0.0000 E_vdwl = 854.0121 -E_coul = 14507.2509 E_long = -19459.2362 Press = 1527.2344 -Volume = 10758.0520 -SHAKE stats (type/ave/delta) on step 471000 - 2 1.09008 3.17708e-06 - 4 0.945067 0 - 5 1.00007 1.23824e-05 - 6 109.47 0.00116005 ----------------- Step 471000 ----- CPU = 1280.0511 (sec) ---------------- -TotEng = -3377.3067 KinEng = 632.1262 Temp = 291.8329 -PotEng = -4009.4330 E_bond = 0.3566 E_angle = 3.1397 -E_dihed = 0.6799 E_impro = 0.0000 E_vdwl = 761.2219 -E_coul = 14684.8623 E_long = -19459.6933 Press = -365.3549 -Volume = 11247.5575 -SHAKE stats (type/ave/delta) on step 472000 - 2 1.08985 3.8551e-07 - 4 0.944871 0 - 5 0.999865 7.99294e-06 - 6 109.47 0.000752458 ----------------- Step 472000 ----- CPU = 1282.6899 (sec) ---------------- -TotEng = -3366.5745 KinEng = 646.8495 Temp = 298.6302 -PotEng = -4013.4240 E_bond = 0.1045 E_angle = 5.6653 -E_dihed = 0.0705 E_impro = 0.0000 E_vdwl = 812.2844 -E_coul = 14624.4398 E_long = -19455.9886 Press = 801.0393 -Volume = 11069.9500 -SHAKE stats (type/ave/delta) on step 473000 - 2 1.09007 1.40661e-06 - 4 0.945064 0 - 5 1.00007 5.40404e-06 - 6 109.47 0.00047422 ----------------- Step 473000 ----- CPU = 1285.3487 (sec) ---------------- -TotEng = -3486.6236 KinEng = 628.8096 Temp = 290.3017 -PotEng = -4115.4332 E_bond = 0.1282 E_angle = 2.9754 -E_dihed = 0.5022 E_impro = 0.0000 E_vdwl = 806.6082 -E_coul = 14533.8169 E_long = -19459.4640 Press = 182.6232 -Volume = 10748.3733 -SHAKE stats (type/ave/delta) on step 474000 - 2 1.08993 2.25817e-07 - 4 0.944942 0 - 5 0.999939 4.75382e-06 - 6 109.47 0.000373985 ----------------- Step 474000 ----- CPU = 1288.2613 (sec) ---------------- -TotEng = -3408.9179 KinEng = 632.9867 Temp = 292.2302 -PotEng = -4041.9046 E_bond = 0.3515 E_angle = 2.1044 -E_dihed = 1.0598 E_impro = 0.0000 E_vdwl = 749.0678 -E_coul = 14666.3251 E_long = -19460.8131 Press = -548.2297 -Volume = 10965.2213 -SHAKE stats (type/ave/delta) on step 475000 - 2 1.09001 7.21494e-07 - 4 0.945013 0 - 5 1.00001 5.00312e-06 - 6 109.47 0.000521878 ----------------- Step 475000 ----- CPU = 1291.2013 (sec) ---------------- -TotEng = -3407.8933 KinEng = 620.0320 Temp = 286.2494 -PotEng = -4027.9252 E_bond = 1.3197 E_angle = 1.6549 -E_dihed = 0.1956 E_impro = 0.0000 E_vdwl = 778.7577 -E_coul = 14646.3237 E_long = -19456.1769 Press = 107.1615 -Volume = 11003.1760 -SHAKE stats (type/ave/delta) on step 476000 - 2 1.09 2.27364e-07 - 4 0.944999 0 - 5 1 4.04566e-06 - 6 109.47 0.000367349 ----------------- Step 476000 ----- CPU = 1294.1040 (sec) ---------------- -TotEng = -3395.3953 KinEng = 665.7902 Temp = 307.3745 -PotEng = -4061.1855 E_bond = 0.2120 E_angle = 2.5212 -E_dihed = 0.0818 E_impro = 0.0000 E_vdwl = 803.3487 -E_coul = 14593.0926 E_long = -19460.4419 Press = 730.3839 -Volume = 10911.7699 -SHAKE stats (type/ave/delta) on step 477000 - 2 1.09001 6.20459e-07 - 4 0.945004 0 - 5 1.00001 5.40572e-06 - 6 109.47 0.000430564 ----------------- Step 477000 ----- CPU = 1296.9012 (sec) ---------------- -TotEng = -3404.0355 KinEng = 648.8282 Temp = 299.5437 -PotEng = -4052.8637 E_bond = 1.1324 E_angle = 2.9730 -E_dihed = 0.0780 E_impro = 0.0000 E_vdwl = 795.0600 -E_coul = 14607.3696 E_long = -19459.4767 Press = 161.3105 -Volume = 10957.5894 -SHAKE stats (type/ave/delta) on step 478000 - 2 1.0901 1.03734e-06 - 4 0.945091 0 - 5 1.0001 9.17707e-06 - 6 109.47 0.000610001 ----------------- Step 478000 ----- CPU = 1299.7444 (sec) ---------------- -TotEng = -3332.8766 KinEng = 655.8442 Temp = 302.7827 -PotEng = -3988.7207 E_bond = 0.3343 E_angle = 3.2798 -E_dihed = 0.4635 E_impro = 0.0000 E_vdwl = 766.0003 -E_coul = 14697.0674 E_long = -19455.8661 Press = 188.3262 -Volume = 11000.1528 -SHAKE stats (type/ave/delta) on step 479000 - 2 1.09005 4.46066e-07 - 4 0.945044 0 - 5 1.00005 4.95686e-06 - 6 109.47 0.000467355 ----------------- Step 479000 ----- CPU = 1302.6530 (sec) ---------------- -TotEng = -3380.9023 KinEng = 658.5677 Temp = 304.0401 -PotEng = -4039.4700 E_bond = 0.3007 E_angle = 4.2251 -E_dihed = 0.1183 E_impro = 0.0000 E_vdwl = 777.5939 -E_coul = 14635.5193 E_long = -19457.2272 Press = 602.2745 -Volume = 10852.9647 -SHAKE stats (type/ave/delta) on step 480000 - 2 1.0899 1.56761e-06 - 4 0.944915 0 - 5 0.999911 9.55401e-06 - 6 109.47 0.00103391 ----------------- Step 480000 ----- CPU = 1305.4841 (sec) ---------------- -TotEng = -3388.0584 KinEng = 631.5022 Temp = 291.5448 -PotEng = -4019.5605 E_bond = 0.4833 E_angle = 3.0972 -E_dihed = 1.7811 E_impro = 0.0000 E_vdwl = 733.3199 -E_coul = 14700.0661 E_long = -19458.3082 Press = -764.1088 -Volume = 11089.1736 -SHAKE stats (type/ave/delta) on step 481000 - 2 1.09023 1.07067e-06 - 4 0.945201 0 - 5 1.00021 5.98747e-06 - 6 109.47 0.000562398 ----------------- Step 481000 ----- CPU = 1308.2929 (sec) ---------------- -TotEng = -3383.7807 KinEng = 671.1908 Temp = 309.8678 -PotEng = -4054.9715 E_bond = 0.9066 E_angle = 4.2442 -E_dihed = 0.5626 E_impro = 0.0000 E_vdwl = 752.7099 -E_coul = 14645.6273 E_long = -19459.0222 Press = -624.1054 -Volume = 10926.0467 -SHAKE stats (type/ave/delta) on step 482000 - 2 1.08999 1.53172e-06 - 4 0.94499 0 - 5 0.999989 1.09812e-05 - 6 109.47 0.00119373 ----------------- Step 482000 ----- CPU = 1311.1451 (sec) ---------------- -TotEng = -3359.8641 KinEng = 669.4589 Temp = 309.0683 -PotEng = -4029.3231 E_bond = 1.3058 E_angle = 5.4971 -E_dihed = 0.6515 E_impro = 0.0000 E_vdwl = 750.7767 -E_coul = 14672.7629 E_long = -19460.3171 Press = -87.6230 -Volume = 10772.0525 -SHAKE stats (type/ave/delta) on step 483000 - 2 1.08994 3.17153e-08 - 4 0.944947 0 - 5 0.999945 3.84823e-06 - 6 109.47 0.000365172 ----------------- Step 483000 ----- CPU = 1313.9526 (sec) ---------------- -TotEng = -3372.3235 KinEng = 625.0502 Temp = 288.5661 -PotEng = -3997.3737 E_bond = 0.2959 E_angle = 4.4184 -E_dihed = 0.9120 E_impro = 0.0000 E_vdwl = 736.8504 -E_coul = 14719.2540 E_long = -19459.1044 Press = -753.7574 -Volume = 11192.3332 -SHAKE stats (type/ave/delta) on step 484000 - 2 1.09001 7.21532e-07 - 4 0.945007 0 - 5 1.00001 4.99613e-06 - 6 109.47 0.000430517 ----------------- Step 484000 ----- CPU = 1316.7361 (sec) ---------------- -TotEng = -3439.7989 KinEng = 624.7146 Temp = 288.4112 -PotEng = -4064.5136 E_bond = 0.0734 E_angle = 2.3521 -E_dihed = 0.0507 E_impro = 0.0000 E_vdwl = 807.7449 -E_coul = 14586.6661 E_long = -19461.4007 Press = 326.1997 -Volume = 11011.6582 -SHAKE stats (type/ave/delta) on step 485000 - 2 1.08998 7.40059e-07 - 4 0.944984 0 - 5 0.999983 6.90623e-06 - 6 109.47 0.000440605 ----------------- Step 485000 ----- CPU = 1319.5975 (sec) ---------------- -TotEng = -3358.4370 KinEng = 687.4667 Temp = 317.3819 -PotEng = -4045.9037 E_bond = 0.7910 E_angle = 3.1244 -E_dihed = 0.1485 E_impro = 0.0000 E_vdwl = 771.4321 -E_coul = 14636.7802 E_long = -19458.1799 Press = 277.9502 -Volume = 10824.0000 -SHAKE stats (type/ave/delta) on step 486000 - 2 1.09002 1.08041e-06 - 4 0.945011 0 - 5 1.00001 9.70631e-06 - 6 109.47 0.00103794 ----------------- Step 486000 ----- CPU = 1322.5256 (sec) ---------------- -TotEng = -3330.2650 KinEng = 647.9994 Temp = 299.1611 -PotEng = -3978.2644 E_bond = 1.4469 E_angle = 3.1656 -E_dihed = 0.1045 E_impro = 0.0000 E_vdwl = 779.9865 -E_coul = 14691.4314 E_long = -19454.3992 Press = 653.2350 -Volume = 11075.1375 -SHAKE stats (type/ave/delta) on step 487000 - 2 1.09011 7.01064e-07 - 4 0.945094 0 - 5 1.0001 7.92511e-06 - 6 109.47 0.000624848 ----------------- Step 487000 ----- CPU = 1325.3486 (sec) ---------------- -TotEng = -3455.6944 KinEng = 652.9689 Temp = 301.4553 -PotEng = -4108.6634 E_bond = 0.4770 E_angle = 2.4852 -E_dihed = 0.1566 E_impro = 0.0000 E_vdwl = 778.4746 -E_coul = 14570.8939 E_long = -19461.1507 Press = -460.2364 -Volume = 10952.8766 -SHAKE stats (type/ave/delta) on step 488000 - 2 1.08997 3.96954e-07 - 4 0.944978 0 - 5 0.999978 4.79336e-06 - 6 109.47 0.000440234 ----------------- Step 488000 ----- CPU = 1328.1232 (sec) ---------------- -TotEng = -3432.8627 KinEng = 669.2495 Temp = 308.9716 -PotEng = -4102.1121 E_bond = 0.0670 E_angle = 2.2724 -E_dihed = 0.5854 E_impro = 0.0000 E_vdwl = 774.4215 -E_coul = 14580.1724 E_long = -19459.6309 Press = -365.3757 -Volume = 11011.0350 -SHAKE stats (type/ave/delta) on step 489000 - 2 1.09001 1.04059e-06 - 4 0.945006 0 - 5 1.00001 5.475e-06 - 6 109.47 0.000726336 ----------------- Step 489000 ----- CPU = 1330.8264 (sec) ---------------- -TotEng = -3420.3886 KinEng = 643.3953 Temp = 297.0355 -PotEng = -4063.7839 E_bond = 0.2868 E_angle = 4.9836 -E_dihed = 0.6709 E_impro = 0.0000 E_vdwl = 757.3263 -E_coul = 14632.5695 E_long = -19459.6210 Press = -741.3865 -Volume = 11040.0834 -SHAKE stats (type/ave/delta) on step 490000 - 2 1.09002 4.40373e-07 - 4 0.945018 0 - 5 1.00002 4.30502e-06 - 6 109.47 0.000365395 ----------------- Step 490000 ----- CPU = 1333.4336 (sec) ---------------- -TotEng = -3370.1352 KinEng = 660.5565 Temp = 304.9583 -PotEng = -4030.6917 E_bond = 0.7820 E_angle = 2.5368 -E_dihed = 1.2703 E_impro = 0.0000 E_vdwl = 780.2931 -E_coul = 14641.1842 E_long = -19456.7581 Press = 79.4304 -Volume = 10923.7800 -SHAKE stats (type/ave/delta) on step 491000 - 2 1.09001 2.18052e-07 - 4 0.945013 0 - 5 1.00001 5.8573e-06 - 6 109.47 0.00040447 ----------------- Step 491000 ----- CPU = 1336.0843 (sec) ---------------- -TotEng = -3343.8232 KinEng = 677.8022 Temp = 312.9201 -PotEng = -4021.6254 E_bond = 0.3569 E_angle = 1.1740 -E_dihed = 0.5112 E_impro = 0.0000 E_vdwl = 837.1107 -E_coul = 14598.5101 E_long = -19459.2884 Press = 2010.3972 -Volume = 10770.0882 -SHAKE stats (type/ave/delta) on step 492000 - 2 1.08997 4.28913e-07 - 4 0.944977 1.33227e-15 - 5 0.999976 6.11991e-06 - 6 109.47 0.000494838 ----------------- Step 492000 ----- CPU = 1338.6490 (sec) ---------------- -TotEng = -3435.8234 KinEng = 662.2883 Temp = 305.7578 -PotEng = -4098.1117 E_bond = 0.3071 E_angle = 3.1902 -E_dihed = 0.0185 E_impro = 0.0000 E_vdwl = 831.8077 -E_coul = 14524.9146 E_long = -19458.3499 Press = 778.4974 -Volume = 10964.8776 -SHAKE stats (type/ave/delta) on step 493000 - 2 1.09004 8.679e-07 - 4 0.945031 0 - 5 1.00003 9.22359e-06 - 6 109.47 0.00111649 ----------------- Step 493000 ----- CPU = 1341.2645 (sec) ---------------- -TotEng = -3394.0454 KinEng = 642.6944 Temp = 296.7119 -PotEng = -4036.7398 E_bond = 0.2029 E_angle = 2.1416 -E_dihed = 1.2312 E_impro = 0.0000 E_vdwl = 753.0131 -E_coul = 14666.5529 E_long = -19459.8815 Press = -453.3439 -Volume = 10999.9498 -SHAKE stats (type/ave/delta) on step 494000 - 2 1.08995 2.42726e-07 - 4 0.944957 0 - 5 0.999956 4.34148e-06 - 6 109.47 0.00037799 ----------------- Step 494000 ----- CPU = 1343.8809 (sec) ---------------- -TotEng = -3374.6452 KinEng = 661.0176 Temp = 305.1712 -PotEng = -4035.6628 E_bond = 0.1154 E_angle = 3.9323 -E_dihed = 0.4296 E_impro = 0.0000 E_vdwl = 774.4050 -E_coul = 14645.3995 E_long = -19459.9445 Press = -23.8719 -Volume = 11229.2780 -SHAKE stats (type/ave/delta) on step 495000 - 2 1.08997 2.92247e-06 - 4 0.944971 0 - 5 0.999971 8.47625e-06 - 6 109.47 0.000915156 ----------------- Step 495000 ----- CPU = 1346.5029 (sec) ---------------- -TotEng = -3349.9162 KinEng = 666.6233 Temp = 307.7592 -PotEng = -4016.5395 E_bond = 0.5773 E_angle = 2.9022 -E_dihed = 1.3104 E_impro = 0.0000 E_vdwl = 713.0553 -E_coul = 14720.8812 E_long = -19455.2660 Press = -1184.0834 -Volume = 11065.8492 -SHAKE stats (type/ave/delta) on step 496000 - 2 1.08996 1.12395e-07 - 4 0.944962 0 - 5 0.99996 3.74595e-06 - 6 109.47 0.000384433 ----------------- Step 496000 ----- CPU = 1349.1295 (sec) ---------------- -TotEng = -3376.1720 KinEng = 656.5108 Temp = 303.0905 -PotEng = -4032.6828 E_bond = 0.0004 E_angle = 3.4005 -E_dihed = 0.3524 E_impro = 0.0000 E_vdwl = 766.1867 -E_coul = 14656.8543 E_long = -19459.4772 Press = 151.5220 -Volume = 10885.5286 -SHAKE stats (type/ave/delta) on step 497000 - 2 1.08994 3.58552e-06 - 4 0.944945 0 - 5 0.999942 1.38608e-05 - 6 109.47 0.00127006 ----------------- Step 497000 ----- CPU = 1351.7379 (sec) ---------------- -TotEng = -3342.5763 KinEng = 659.5124 Temp = 304.4763 -PotEng = -4002.0887 E_bond = 0.2786 E_angle = 4.2905 -E_dihed = 0.1310 E_impro = 0.0000 E_vdwl = 767.0533 -E_coul = 14684.3979 E_long = -19458.2400 Press = 70.9962 -Volume = 11020.8267 -SHAKE stats (type/ave/delta) on step 498000 - 2 1.08985 1.31595e-06 - 4 0.944866 0 - 5 0.999859 6.79046e-06 - 6 109.47 0.000630395 ----------------- Step 498000 ----- CPU = 1354.3347 (sec) ---------------- -TotEng = -3389.7086 KinEng = 657.8647 Temp = 303.7156 -PotEng = -4047.5733 E_bond = 0.0709 E_angle = 5.1215 -E_dihed = 1.1798 E_impro = 0.0000 E_vdwl = 761.7822 -E_coul = 14641.8891 E_long = -19457.6170 Press = -31.1690 -Volume = 10771.6594 -SHAKE stats (type/ave/delta) on step 499000 - 2 1.09004 1.41114e-07 - 4 0.945036 0 - 5 1.00004 3.34228e-06 - 6 109.47 0.000383879 ----------------- Step 499000 ----- CPU = 1356.9690 (sec) ---------------- -TotEng = -3368.5970 KinEng = 668.9065 Temp = 308.8132 -PotEng = -4037.5035 E_bond = 0.3189 E_angle = 5.0207 -E_dihed = 0.2133 E_impro = 0.0000 E_vdwl = 804.9945 -E_coul = 14610.9865 E_long = -19459.0374 Press = 977.0668 -Volume = 10807.4750 -SHAKE stats (type/ave/delta) on step 500000 - 2 1.09017 1.1296e-06 - 4 0.945145 0 - 5 1.00015 7.22137e-06 - 6 109.47 0.000594243 ----------------- Step 500000 ----- CPU = 1359.5842 (sec) ---------------- -TotEng = -3403.0124 KinEng = 657.6143 Temp = 303.6000 -PotEng = -4060.6267 E_bond = 0.3784 E_angle = 4.6177 -E_dihed = 0.9344 E_impro = 0.0000 E_vdwl = 804.8185 -E_coul = 14588.5608 E_long = -19459.9365 Press = 700.1716 -Volume = 10763.9561 -Loop time of 1359.58 on 8 procs for 500000 steps with 1090 atoms - -Pair time (%) = 680.508 (50.0526) -Bond time (%) = 1.84077 (0.135392) -Kspce time (%) = 266.496 (19.6013) -Neigh time (%) = 97.057 (7.13872) -Comm time (%) = 138.393 (10.1791) -Outpt time (%) = 0.256223 (0.0188457) -Other time (%) = 175.034 (12.8741) - -FFT time (% of Kspce) = 33.45 (12.5518) -FFT Gflps 3d (1d only) = 3.85105 53.1149 - -Nlocal: 136.25 ave 144 max 128 min -Histogram: 1 1 0 1 1 1 0 1 0 2 -Nghost: 4190.62 ave 4215 max 4157 min -Histogram: 1 0 0 1 2 1 0 0 0 3 -Neighs: 49911 ave 58217 max 44721 min -Histogram: 2 1 2 0 0 0 1 1 0 1 - -Total # of neighbors = 399288 -Ave neighs/atom = 366.319 -Ave special neighs/atom = 2.05872 -Neighbor list builds = 41270 -Dangerous builds = 6635 - -write_restart restart.*.lmp -PPPM initialization ... - G vector (1/distance) = 0.268029 - grid = 12 12 12 - stencil order = 5 - estimated absolute RMS force accuracy = 0.0255888 - estimated relative force accuracy = 7.706e-05 - using double precision FFTs - 3d grid and FFT values/proc = 2197 288 -write_data data.*.lmp -PPPM initialization ... - G vector (1/distance) = 0.268029 - grid = 12 12 12 - stencil order = 5 - estimated absolute RMS force accuracy = 0.0255888 - estimated relative force accuracy = 7.706e-05 - using double precision FFTs - 3d grid and FFT values/proc = 2197 288 diff --git a/examples/USER/fep/CC-CO/fdti01/fdti01.lmp b/examples/USER/fep/CC-CO/fdti01/fdti01.lmp deleted file mode 100644 index 6dcce77bc7..0000000000 --- a/examples/USER/fep/CC-CO/fdti01/fdti01.lmp +++ /dev/null @@ -1,22 +0,0 @@ -# Time-averaged data for fix fFEP -# TimeStep c_cFEP[1] c_cFEP[2] -125000 0.00871763 0.985497 -250000 0.00705519 0.98825 -375000 0.00568771 0.99052 -500000 0.00429336 0.992842 -625000 0.00308675 0.994856 -750000 0.00169928 0.997181 -875000 0.000144366 0.999789 -1000000 -0.00112539 1.00193 -1125000 -0.0026842 1.00456 -1250000 -0.00474318 1.00805 -1375000 -0.00571651 1.0097 -1500000 -0.0073978 1.01256 -1625000 -0.00966334 1.01644 -1750000 -0.011584 1.01972 -1875000 -0.0148498 1.02535 -2000000 -0.0192874 1.03307 -2125000 -0.0257123 1.04433 -2250000 -0.035944 1.06249 -2375000 -0.046465 1.08144 -2500000 -0.0558595 1.09863 diff --git a/examples/USER/fep/CC-CO/fdti01/in.fdti01.lmp b/examples/USER/fep/CC-CO/fdti01/in.fdti01.lmp deleted file mode 100644 index c27c8d170a..0000000000 --- a/examples/USER/fep/CC-CO/fdti01/in.fdti01.lmp +++ /dev/null @@ -1,142 +0,0 @@ -# created by fftool - -units real -boundary p p p - -atom_style full -bond_style harmonic -angle_style harmonic -dihedral_style opls -special_bonds lj/coul 0.0 0.0 0.5 - -read_data data.0.lmp -# read_restart restart.*.lmp -# reset_timestep 0 - -pair_style hybrid lj/cut/coul/long 10.0 10.0 & - lj/cut/coul/long/soft 1 0.5 10.0 10.0 10.0 -pair_modify tail no -kspace_style pppm 1.0e-4 - -pair_coeff 1 1 none # C-CO C-CO -pair_coeff 1 2 none # C-CO C-D -pair_coeff 1 3 none # C-CO H-D -pair_coeff 1 4 none # C-CO H-H1 -pair_coeff 1 5 none # C-CO OHD- -pair_coeff 1 6 none # C-CO HOD- -pair_coeff 1 7 lj/cut/coul/long 0.0000 1.0000 # C-CO Hw -pair_coeff 1 8 lj/cut/coul/long 0.1013 3.3286 # C-CO Ow -pair_coeff 2 2 none # C-D C-D -pair_coeff 2 3 none # C-D H-D -pair_coeff 2 4 none # C-D H-H1 -pair_coeff 2 5 none # C-D OHD- -pair_coeff 2 6 none # C-D HOD- -pair_coeff 2 7 lj/cut/coul/long/soft 0.0000 1.0000 1.0 # C-D Hw -pair_coeff 2 8 lj/cut/coul/long/soft 0.1013 3.3286 1.0 # C-D Ow -pair_coeff 3 3 none # H-D H-D -pair_coeff 3 4 lj/cut/coul/long/soft 0.0300 2.5000 1.0 # H-D H-H1 -pair_coeff 3 5 none # H-D OHD- -pair_coeff 3 6 none # H-D HOD- -pair_coeff 3 7 lj/cut/coul/long/soft 0.0000 1.0000 1.0 # H-D Hw -pair_coeff 3 8 lj/cut/coul/long/soft 0.0683 2.8131 1.0 # H-D Ow -pair_coeff 4 4 none # H-H1 H-H1 -pair_coeff 4 5 none # H-H1 OHD- -pair_coeff 4 6 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # H-H1 HOD- -pair_coeff 4 7 lj/cut/coul/long 0.0000 1.0000 # H-H1 Hw -pair_coeff 4 8 lj/cut/coul/long 0.0683 2.8131 # H-H1 Ow -pair_coeff 5 5 none # OHD- OHD- -pair_coeff 5 6 none # OHD- HOD- -pair_coeff 5 7 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # OHD- Hw -pair_coeff 5 8 lj/cut/coul/long/soft 0.1625 3.1427 0.0 # OHD- Ow -pair_coeff 6 6 none # HOD- HOD- -pair_coeff 6 7 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # HOD- Hw -pair_coeff 6 8 lj/cut/coul/long/soft 0.0000 1.7792 0.0 # HOD- Ow -pair_coeff 7 7 lj/cut/coul/long 0.0000 1.0000 # Hw Hw -pair_coeff 7 8 lj/cut/coul/long 0.0000 1.0000 # Hw Ow -pair_coeff 8 8 lj/cut/coul/long 0.1554 3.1655 # Ow Ow - -variable nsteps equal 2500000 -variable nprint equal ${nsteps}/500 -variable ndump equal ${nsteps}/100 -# variable nrestart equal ${nsteps}/10 - -variable temp equal 300.0 -variable press equal 1.0 - -neighbor 2.0 bin - -timestep 2.0 - -velocity all create ${temp} 12345 - -thermo_style multi -thermo ${nprint} - -fix fSHAKE all shake 0.0001 20 ${nprint} b 2 4 5 a 6 - -fix fNPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 500 - -run 250000 -reset_timestep 0 - - -variable lambda equal ramp(0.0,1.0) -variable minusl equal 1.0-v_lambda -variable q1 equal 0.145*v_lambda-0.180*(1.0-v_lambda) -variable q2 equal -0.180*(1.0-v_lambda) -variable q3 equal 0.060*(1.0-v_lambda) -variable q4 equal 0.040*v_lambda+0.060*(1.0-v_lambda) -variable q5 equal -0.683*v_lambda -variable q6 equal 0.418*v_lambda - -fix fADAPT all adapt/fep 125000 & - pair lj/cut/coul/long/soft lambda 2*3 7*8 v_minusl & - pair lj/cut/coul/long/soft lambda 3 4 v_minusl & - pair lj/cut/coul/long/soft lambda 4 6 v_lambda & - pair lj/cut/coul/long/soft lambda 5*6 7*8 v_lambda & - atom charge 1 v_q1 & - atom charge 2 v_q2 & - atom charge 3 v_q3 & - atom charge 4 v_q4 & - atom charge 5 v_q5 & - atom charge 6 v_q6 & - after yes - -variable dlambda equal 0.002 -variable minusdl equal -0.002 -variable dq1 equal 0.145*v_dlambda+0.180*v_dlambda -variable dq2 equal 0.180*v_dlambda -variable dq3 equal -0.060*v_dlambda -variable dq4 equal 0.040*v_dlambda-0.060*v_dlambda -variable dq5 equal -0.683*v_dlambda -variable dq6 equal 0.418*v_dlambda - -compute cFEP all fep ${temp} & - pair lj/cut/coul/long/soft lambda 2*3 7*8 v_minusdl & - pair lj/cut/coul/long/soft lambda 3 4 v_minusdl & - pair lj/cut/coul/long/soft lambda 4 6 v_dlambda & - pair lj/cut/coul/long/soft lambda 5*6 7*8 v_dlambda & - atom charge 1 v_dq1 & - atom charge 2 v_dq2 & - atom charge 3 v_dq3 & - atom charge 4 v_dq4 & - atom charge 5 v_dq5 & - atom charge 6 v_dq6 - -fix fFEP all ave/time 25 4000 125000 c_cFEP[1] c_cFEP[2] file fdti01.lmp - -# compute cRDF all rdf 100 1 1 -# fix fRDF all ave/time 20 100 ${nsteps} c_cRDF file rdf.lammps mode vector - -compute cMSD all msd -fix fMSD all ave/time 1 1 ${ndump} c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps - -dump dCONF all custom ${ndump} dump.lammpstrj id mol type element x y z ix iy iz -dump_modify dCONF element C C H H O H H O - -# restart ${nrestart} restart.*.lmp - -run ${nsteps} - -write_restart restart.*.lmp -write_data data.*.lmp diff --git a/examples/USER/fep/CC-CO/fdti01/log.lammps b/examples/USER/fep/CC-CO/fdti01/log.lammps deleted file mode 100644 index 0813697cd6..0000000000 --- a/examples/USER/fep/CC-CO/fdti01/log.lammps +++ /dev/null @@ -1,6321 +0,0 @@ -LAMMPS (12 Apr 2014) -# created by fftool - -units real -boundary p p p - -atom_style full -bond_style harmonic -angle_style harmonic -dihedral_style opls -special_bonds lj/coul 0.0 0.0 0.5 - -read_data data.0.lmp - orthogonal box = (-13.4438 -13.4438 -13.4438) to (13.4438 13.4438 13.4438) - 1 by 2 by 3 MPI processor grid - reading atoms ... - 1090 atoms - scanning bonds ... - 1 = max bonds/atom - scanning angles ... - 10 = max angles/atom - scanning dihedrals ... - 12 = max dihedrals/atom - reading bonds ... - 729 bonds - reading angles ... - 377 angles - reading dihedrals ... - 16 dihedrals - 5 = max # of 1-2 neighbors - 4 = max # of 1-3 neighbors - 8 = max # of 1-4 neighbors - 9 = max # of special neighbors -# read_restart restart.*.lmp -# reset_timestep 0 - -pair_style hybrid lj/cut/coul/long 10.0 10.0 lj/cut/coul/long/soft 1 0.5 10.0 10.0 10.0 -pair_modify tail no -kspace_style pppm 1.0e-4 - -pair_coeff 1 1 none # C-CO C-CO -pair_coeff 1 2 none # C-CO C-D -pair_coeff 1 3 none # C-CO H-D -pair_coeff 1 4 none # C-CO H-H1 -pair_coeff 1 5 none # C-CO OHD- -pair_coeff 1 6 none # C-CO HOD- -pair_coeff 1 7 lj/cut/coul/long 0.0000 1.0000 # C-CO Hw -pair_coeff 1 8 lj/cut/coul/long 0.1013 3.3286 # C-CO Ow -pair_coeff 2 2 none # C-D C-D -pair_coeff 2 3 none # C-D H-D -pair_coeff 2 4 none # C-D H-H1 -pair_coeff 2 5 none # C-D OHD- -pair_coeff 2 6 none # C-D HOD- -pair_coeff 2 7 lj/cut/coul/long/soft 0.0000 1.0000 1.0 # C-D Hw -pair_coeff 2 8 lj/cut/coul/long/soft 0.1013 3.3286 1.0 # C-D Ow -pair_coeff 3 3 none # H-D H-D -pair_coeff 3 4 lj/cut/coul/long/soft 0.0300 2.5000 1.0 # H-D H-H1 -pair_coeff 3 5 none # H-D OHD- -pair_coeff 3 6 none # H-D HOD- -pair_coeff 3 7 lj/cut/coul/long/soft 0.0000 1.0000 1.0 # H-D Hw -pair_coeff 3 8 lj/cut/coul/long/soft 0.0683 2.8131 1.0 # H-D Ow -pair_coeff 4 4 none # H-H1 H-H1 -pair_coeff 4 5 none # H-H1 OHD- -pair_coeff 4 6 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # H-H1 HOD- -pair_coeff 4 7 lj/cut/coul/long 0.0000 1.0000 # H-H1 Hw -pair_coeff 4 8 lj/cut/coul/long 0.0683 2.8131 # H-H1 Ow -pair_coeff 5 5 none # OHD- OHD- -pair_coeff 5 6 none # OHD- HOD- -pair_coeff 5 7 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # OHD- Hw -pair_coeff 5 8 lj/cut/coul/long/soft 0.1625 3.1427 0.0 # OHD- Ow -pair_coeff 6 6 none # HOD- HOD- -pair_coeff 6 7 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # HOD- Hw -pair_coeff 6 8 lj/cut/coul/long/soft 0.0000 1.7792 0.0 # HOD- Ow -pair_coeff 7 7 lj/cut/coul/long 0.0000 1.0000 # Hw Hw -pair_coeff 7 8 lj/cut/coul/long 0.0000 1.0000 # Hw Ow -pair_coeff 8 8 lj/cut/coul/long 0.1554 3.1655 # Ow Ow - -variable nsteps equal 2500000 -variable nprint equal ${nsteps}/500 -variable nprint equal 2500000/500 -variable ndump equal ${nsteps}/100 -variable ndump equal 2500000/100 -# variable nrestart equal ${nsteps}/10 - -variable temp equal 300.0 -variable press equal 1.0 - -neighbor 2.0 bin - -timestep 2.0 - -velocity all create ${temp} 12345 -velocity all create 300 12345 - -thermo_style multi -thermo ${nprint} -thermo 5000 - -fix fSHAKE all shake 0.0001 20 ${nprint} b 2 4 5 a 6 -fix fSHAKE all shake 0.0001 20 5000 b 2 4 5 a 6 - 1 = # of size 2 clusters - 0 = # of size 3 clusters - 2 = # of size 4 clusters - 360 = # of frozen angles - -fix fNPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 500 -fix fNPT all npt temp 300 ${temp} 100 iso ${press} ${press} 500 -fix fNPT all npt temp 300 300 100 iso ${press} ${press} 500 -fix fNPT all npt temp 300 300 100 iso 1 ${press} 500 -fix fNPT all npt temp 300 300 100 iso 1 1 500 - -run 250000 -PPPM initialization ... - G vector (1/distance) = 0.270213 - grid = 15 15 15 - stencil order = 5 - estimated absolute RMS force accuracy = 0.0169033 - estimated relative force accuracy = 5.09037e-05 - using double precision FFTs - 3d grid and FFT values/proc = 3696 675 -SHAKE stats (type/ave/delta) on step 0 - 2 1.09 4.99625e-06 - 4 0.945001 0 - 5 1 1.58341e-05 - 6 109.47 0.0012593 -Memory usage per processor = 8.7571 Mbytes ----------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- -TotEng = 737.0308 KinEng = 973.8306 Temp = 449.5872 -PotEng = -236.7999 E_bond = 0.0000 E_angle = 0.3094 -E_dihed = 0.0001 E_impro = 0.0000 E_vdwl = -192.9285 -E_coul = 19402.7702 E_long = -19446.9511 Press = 2835.8188 -Volume = 19438.0383 -SHAKE stats (type/ave/delta) on step 5000 - 2 1.09001 8.28191e-07 - 4 0.94501 0 - 5 1.00001 5.40714e-06 - 6 109.47 0.000464832 ----------------- Step 5000 ----- CPU = 16.4861 (sec) ---------------- -TotEng = -3354.0459 KinEng = 683.6080 Temp = 315.6004 -PotEng = -4037.6540 E_bond = 0.4799 E_angle = 0.9780 -E_dihed = 1.8376 E_impro = 0.0000 E_vdwl = 766.7181 -E_coul = 14841.7016 E_long = -19649.3692 Press = 9.7323 -Volume = 10704.4524 -SHAKE stats (type/ave/delta) on step 10000 - 2 1.09008 1.00811e-06 - 4 0.945072 0 - 5 1.00008 5.35231e-06 - 6 109.47 0.000475573 ----------------- Step 10000 ----- CPU = 34.3281 (sec) ---------------- -TotEng = -3362.8232 KinEng = 659.6212 Temp = 304.5265 -PotEng = -4022.4444 E_bond = 0.3631 E_angle = 3.0795 -E_dihed = 0.7941 E_impro = 0.0000 E_vdwl = 759.8344 -E_coul = 14864.4785 E_long = -19650.9941 Press = -297.7004 -Volume = 11001.9028 -SHAKE stats (type/ave/delta) on step 15000 - 2 1.09005 2.02188e-07 - 4 0.945043 0 - 5 1.00005 3.72393e-06 - 6 109.47 0.000357467 ----------------- Step 15000 ----- CPU = 52.0563 (sec) ---------------- -TotEng = -3344.4972 KinEng = 644.0539 Temp = 297.3395 -PotEng = -3988.5510 E_bond = 0.1152 E_angle = 5.4517 -E_dihed = 0.1351 E_impro = 0.0000 E_vdwl = 752.1006 -E_coul = 14903.2874 E_long = -19649.6410 Press = 104.9043 -Volume = 10717.3651 -SHAKE stats (type/ave/delta) on step 20000 - 2 1.09001 3.43197e-07 - 4 0.94501 0 - 5 1.00001 5.12419e-06 - 6 109.47 0.000411278 ----------------- Step 20000 ----- CPU = 70.2822 (sec) ---------------- -TotEng = -3309.9311 KinEng = 634.0117 Temp = 292.7034 -PotEng = -3943.9428 E_bond = 0.6549 E_angle = 1.2339 -E_dihed = 1.4649 E_impro = 0.0000 E_vdwl = 766.6046 -E_coul = 14936.4086 E_long = -19650.3097 Press = 214.5901 -Volume = 11091.3747 -SHAKE stats (type/ave/delta) on step 25000 - 2 1.09004 9.44767e-07 - 4 0.945034 0 - 5 1.00004 7.71601e-06 - 6 109.47 0.000758835 ----------------- Step 25000 ----- CPU = 88.1768 (sec) ---------------- -TotEng = -3338.0595 KinEng = 640.1397 Temp = 295.5325 -PotEng = -3978.1992 E_bond = 0.0661 E_angle = 3.7442 -E_dihed = 0.8700 E_impro = 0.0000 E_vdwl = 775.9187 -E_coul = 14890.8203 E_long = -19649.6185 Press = 423.7909 -Volume = 10944.7617 -SHAKE stats (type/ave/delta) on step 30000 - 2 1.09007 4.21852e-07 - 4 0.945056 0 - 5 1.00006 9.44963e-06 - 6 109.47 0.000665256 ----------------- Step 30000 ----- CPU = 105.7526 (sec) ---------------- -TotEng = -3391.5598 KinEng = 616.2131 Temp = 284.4863 -PotEng = -4007.7729 E_bond = 0.3056 E_angle = 2.1883 -E_dihed = 0.7246 E_impro = 0.0000 E_vdwl = 754.9919 -E_coul = 14885.3389 E_long = -19651.3222 Press = -662.2072 -Volume = 11061.7817 -SHAKE stats (type/ave/delta) on step 35000 - 2 1.08996 3.26781e-07 - 4 0.944964 0 - 5 0.999963 3.9358e-06 - 6 109.47 0.000373719 ----------------- Step 35000 ----- CPU = 123.7341 (sec) ---------------- -TotEng = -3358.6341 KinEng = 631.8835 Temp = 291.7208 -PotEng = -3990.5175 E_bond = 0.2743 E_angle = 4.7829 -E_dihed = 0.9861 E_impro = 0.0000 E_vdwl = 789.7555 -E_coul = 14864.3189 E_long = -19650.6352 Press = 41.6126 -Volume = 11256.4284 -SHAKE stats (type/ave/delta) on step 40000 - 2 1.08994 1.46769e-07 - 4 0.944945 0 - 5 0.999942 7.93499e-06 - 6 109.47 0.0007454 ----------------- Step 40000 ----- CPU = 141.4525 (sec) ---------------- -TotEng = -3351.1067 KinEng = 639.0888 Temp = 295.0473 -PotEng = -3990.1954 E_bond = 0.3839 E_angle = 1.7442 -E_dihed = 0.0891 E_impro = 0.0000 E_vdwl = 725.4727 -E_coul = 14934.0757 E_long = -19651.9610 Press = -526.9546 -Volume = 10908.5939 -SHAKE stats (type/ave/delta) on step 45000 - 2 1.09003 3.51262e-07 - 4 0.945027 0 - 5 1.00003 5.21681e-06 - 6 109.47 0.000455042 ----------------- Step 45000 ----- CPU = 159.1290 (sec) ---------------- -TotEng = -3311.0759 KinEng = 650.4957 Temp = 300.3135 -PotEng = -3961.5715 E_bond = 0.0533 E_angle = 2.2809 -E_dihed = 1.0644 E_impro = 0.0000 E_vdwl = 787.3174 -E_coul = 14898.9505 E_long = -19651.2380 Press = 780.4593 -Volume = 10928.0661 -SHAKE stats (type/ave/delta) on step 50000 - 2 1.09003 1.55424e-06 - 4 0.945026 0 - 5 1.00003 5.91747e-06 - 6 109.47 0.000496714 ----------------- Step 50000 ----- CPU = 176.9750 (sec) ---------------- -TotEng = -3405.5296 KinEng = 605.1197 Temp = 279.3649 -PotEng = -4010.6493 E_bond = 0.1066 E_angle = 3.1506 -E_dihed = 0.8105 E_impro = 0.0000 E_vdwl = 713.9830 -E_coul = 14920.1399 E_long = -19648.8399 Press = -986.0807 -Volume = 10836.7154 -SHAKE stats (type/ave/delta) on step 55000 - 2 1.08984 2.70595e-07 - 4 0.944865 0 - 5 0.999858 4.88512e-06 - 6 109.47 0.000381783 ----------------- Step 55000 ----- CPU = 195.0021 (sec) ---------------- -TotEng = -3335.7217 KinEng = 661.9364 Temp = 305.5954 -PotEng = -3997.6581 E_bond = 0.0220 E_angle = 4.3308 -E_dihed = 0.9005 E_impro = 0.0000 E_vdwl = 779.9565 -E_coul = 14868.1627 E_long = -19651.0306 Press = 413.5567 -Volume = 10844.9303 -SHAKE stats (type/ave/delta) on step 60000 - 2 1.08999 5.97122e-07 - 4 0.944996 0 - 5 0.999997 6.03831e-06 - 6 109.47 0.000686328 ----------------- Step 60000 ----- CPU = 212.3697 (sec) ---------------- -TotEng = -3327.0969 KinEng = 660.0552 Temp = 304.7269 -PotEng = -3987.1521 E_bond = 0.8225 E_angle = 5.6257 -E_dihed = 0.5016 E_impro = 0.0000 E_vdwl = 740.6608 -E_coul = 14912.5846 E_long = -19647.3472 Press = -473.2737 -Volume = 11096.9871 -SHAKE stats (type/ave/delta) on step 65000 - 2 1.09007 8.25332e-07 - 4 0.94506 0 - 5 1.00006 7.0045e-06 - 6 109.47 0.000583107 ----------------- Step 65000 ----- CPU = 229.9318 (sec) ---------------- -TotEng = -3408.2167 KinEng = 612.6880 Temp = 282.8589 -PotEng = -4020.9047 E_bond = 0.8594 E_angle = 6.5944 -E_dihed = 1.6574 E_impro = 0.0000 E_vdwl = 768.4024 -E_coul = 14852.1041 E_long = -19650.5225 Press = -188.4155 -Volume = 10978.7646 -SHAKE stats (type/ave/delta) on step 70000 - 2 1.09009 8.5687e-07 - 4 0.945078 0 - 5 1.00008 7.76019e-06 - 6 109.47 0.000550077 ----------------- Step 70000 ----- CPU = 247.2927 (sec) ---------------- -TotEng = -3390.7158 KinEng = 668.6482 Temp = 308.6940 -PotEng = -4059.3640 E_bond = 2.0285 E_angle = 3.5723 -E_dihed = 0.1116 E_impro = 0.0000 E_vdwl = 824.1538 -E_coul = 14760.0387 E_long = -19649.2689 Press = 638.7814 -Volume = 10909.0596 -SHAKE stats (type/ave/delta) on step 75000 - 2 1.08992 3.92282e-06 - 4 0.944932 0 - 5 0.999928 9.85224e-06 - 6 109.47 0.000806091 ----------------- Step 75000 ----- CPU = 264.6733 (sec) ---------------- -TotEng = -3326.3563 KinEng = 660.6461 Temp = 304.9996 -PotEng = -3987.0023 E_bond = 0.4199 E_angle = 4.3101 -E_dihed = 0.9664 E_impro = 0.0000 E_vdwl = 709.1912 -E_coul = 14943.2447 E_long = -19645.1346 Press = -1045.4865 -Volume = 11010.7935 -SHAKE stats (type/ave/delta) on step 80000 - 2 1.08989 1.41585e-06 - 4 0.944904 0 - 5 0.9999 7.51051e-06 - 6 109.47 0.000612755 ----------------- Step 80000 ----- CPU = 282.0190 (sec) ---------------- -TotEng = -3309.1676 KinEng = 659.4792 Temp = 304.4609 -PotEng = -3968.6468 E_bond = 2.0108 E_angle = 5.7642 -E_dihed = 0.3411 E_impro = 0.0000 E_vdwl = 777.5091 -E_coul = 14895.8826 E_long = -19650.1546 Press = 242.6489 -Volume = 11001.1983 -SHAKE stats (type/ave/delta) on step 85000 - 2 1.08996 2.96327e-06 - 4 0.944961 0 - 5 0.99996 8.41247e-06 - 6 109.47 0.000701393 ----------------- Step 85000 ----- CPU = 299.3496 (sec) ---------------- -TotEng = -3384.0361 KinEng = 618.2097 Temp = 285.4081 -PotEng = -4002.2458 E_bond = 1.3690 E_angle = 5.1838 -E_dihed = 0.4598 E_impro = 0.0000 E_vdwl = 747.0303 -E_coul = 14893.7266 E_long = -19650.0153 Press = -353.8847 -Volume = 10934.6493 -SHAKE stats (type/ave/delta) on step 90000 - 2 1.09002 1.24769e-06 - 4 0.945015 0 - 5 1.00002 6.08765e-06 - 6 109.47 0.000520392 ----------------- Step 90000 ----- CPU = 316.4494 (sec) ---------------- -TotEng = -3382.1917 KinEng = 651.2562 Temp = 300.6646 -PotEng = -4033.4479 E_bond = 0.6709 E_angle = 6.8962 -E_dihed = 0.1998 E_impro = 0.0000 E_vdwl = 780.5830 -E_coul = 14827.2431 E_long = -19649.0409 Press = 16.2704 -Volume = 11043.7827 -SHAKE stats (type/ave/delta) on step 95000 - 2 1.08994 7.76933e-07 - 4 0.944947 0 - 5 0.999945 5.97197e-06 - 6 109.47 0.000487747 ----------------- Step 95000 ----- CPU = 333.3476 (sec) ---------------- -TotEng = -3354.6839 KinEng = 629.3995 Temp = 290.5741 -PotEng = -3984.0834 E_bond = 1.5087 E_angle = 4.0078 -E_dihed = 1.3620 E_impro = 0.0000 E_vdwl = 771.4224 -E_coul = 14887.2213 E_long = -19649.6055 Press = 43.3436 -Volume = 10885.3772 -SHAKE stats (type/ave/delta) on step 100000 - 2 1.08993 2.38655e-06 - 4 0.944939 0 - 5 0.999936 8.40877e-06 - 6 109.47 0.000774383 ----------------- Step 100000 ----- CPU = 350.3976 (sec) ---------------- -TotEng = -3368.4117 KinEng = 634.6483 Temp = 292.9973 -PotEng = -4003.0599 E_bond = 3.5802 E_angle = 4.0412 -E_dihed = 1.5829 E_impro = 0.0000 E_vdwl = 808.6192 -E_coul = 14826.3345 E_long = -19647.2178 Press = 1077.8095 -Volume = 10993.9730 -SHAKE stats (type/ave/delta) on step 105000 - 2 1.08989 1.07731e-06 - 4 0.944904 0 - 5 0.999899 3.53588e-06 - 6 109.47 0.000363903 ----------------- Step 105000 ----- CPU = 367.4755 (sec) ---------------- -TotEng = -3347.7531 KinEng = 645.0285 Temp = 297.7895 -PotEng = -3992.7815 E_bond = 0.1983 E_angle = 2.0272 -E_dihed = 1.4923 E_impro = 0.0000 E_vdwl = 762.4437 -E_coul = 14890.3386 E_long = -19649.2816 Press = -61.7665 -Volume = 11123.6463 -SHAKE stats (type/ave/delta) on step 110000 - 2 1.08991 6.82986e-07 - 4 0.944919 0 - 5 0.999915 3.9066e-06 - 6 109.47 0.00040522 ----------------- Step 110000 ----- CPU = 384.4230 (sec) ---------------- -TotEng = -3316.4516 KinEng = 648.9796 Temp = 299.6136 -PotEng = -3965.4312 E_bond = 0.3206 E_angle = 3.0437 -E_dihed = 0.7646 E_impro = 0.0000 E_vdwl = 783.9336 -E_coul = 14897.9694 E_long = -19651.4631 Press = 383.9889 -Volume = 11111.1625 -SHAKE stats (type/ave/delta) on step 115000 - 2 1.09002 2.02903e-06 - 4 0.945013 0 - 5 1.00001 6.82439e-06 - 6 109.47 0.000650583 ----------------- Step 115000 ----- CPU = 401.6128 (sec) ---------------- -TotEng = -3293.3012 KinEng = 690.5597 Temp = 318.8098 -PotEng = -3983.8610 E_bond = 0.1719 E_angle = 5.9061 -E_dihed = 0.0690 E_impro = 0.0000 E_vdwl = 764.2629 -E_coul = 14896.0334 E_long = -19650.3043 Press = 381.4598 -Volume = 10797.4638 -SHAKE stats (type/ave/delta) on step 120000 - 2 1.09004 6.77706e-07 - 4 0.945036 0 - 5 1.00004 4.74544e-06 - 6 109.47 0.000427904 ----------------- Step 120000 ----- CPU = 418.6131 (sec) ---------------- -TotEng = -3369.6446 KinEng = 651.4555 Temp = 300.7566 -PotEng = -4021.1001 E_bond = 1.6510 E_angle = 5.3099 -E_dihed = 0.6253 E_impro = 0.0000 E_vdwl = 751.0759 -E_coul = 14870.9262 E_long = -19650.6884 Press = -428.2295 -Volume = 11043.9712 -SHAKE stats (type/ave/delta) on step 125000 - 2 1.09 3.83817e-06 - 4 0.945 0 - 5 1 6.45836e-06 - 6 109.47 0.000698506 ----------------- Step 125000 ----- CPU = 435.7319 (sec) ---------------- -TotEng = -3301.3982 KinEng = 646.4921 Temp = 298.4652 -PotEng = -3947.8903 E_bond = 0.6267 E_angle = 6.0742 -E_dihed = 0.4229 E_impro = 0.0000 E_vdwl = 714.0721 -E_coul = 14982.2247 E_long = -19651.3109 Press = -490.0232 -Volume = 10941.1052 -SHAKE stats (type/ave/delta) on step 130000 - 2 1.09006 1.6549e-06 - 4 0.945053 0 - 5 1.00006 6.21817e-06 - 6 109.47 0.000533381 ----------------- Step 130000 ----- CPU = 452.7258 (sec) ---------------- -TotEng = -3420.6850 KinEng = 599.3010 Temp = 276.6785 -PotEng = -4019.9860 E_bond = 2.2410 E_angle = 3.3364 -E_dihed = 0.4715 E_impro = 0.0000 E_vdwl = 735.6483 -E_coul = 14887.0377 E_long = -19648.7210 Press = -741.5765 -Volume = 10837.9588 -SHAKE stats (type/ave/delta) on step 135000 - 2 1.08991 3.15978e-06 - 4 0.944916 0 - 5 0.999915 9.78139e-06 - 6 109.47 0.000801012 ----------------- Step 135000 ----- CPU = 469.8922 (sec) ---------------- -TotEng = -3392.1878 KinEng = 641.7313 Temp = 296.2673 -PotEng = -4033.9192 E_bond = 1.4786 E_angle = 4.7596 -E_dihed = 0.1500 E_impro = 0.0000 E_vdwl = 807.6927 -E_coul = 14800.7139 E_long = -19648.7140 Press = 980.1387 -Volume = 10767.9524 -SHAKE stats (type/ave/delta) on step 140000 - 2 1.08994 1.74402e-07 - 4 0.944949 0 - 5 0.999947 4.43585e-06 - 6 109.47 0.000406818 ----------------- Step 140000 ----- CPU = 486.8755 (sec) ---------------- -TotEng = -3273.9320 KinEng = 662.9852 Temp = 306.0795 -PotEng = -3936.9172 E_bond = 0.8083 E_angle = 3.9908 -E_dihed = 0.2723 E_impro = 0.0000 E_vdwl = 713.2497 -E_coul = 14994.4545 E_long = -19649.6927 Press = -830.5314 -Volume = 11001.1616 -SHAKE stats (type/ave/delta) on step 145000 - 2 1.09002 2.43032e-06 - 4 0.945017 0 - 5 1.00002 8.24299e-06 - 6 109.47 0.000529566 ----------------- Step 145000 ----- CPU = 504.6737 (sec) ---------------- -TotEng = -3340.6528 KinEng = 659.9184 Temp = 304.6637 -PotEng = -4000.5713 E_bond = 2.4279 E_angle = 3.3008 -E_dihed = 0.2371 E_impro = 0.0000 E_vdwl = 729.5639 -E_coul = 14913.5256 E_long = -19649.6266 Press = -1026.7070 -Volume = 10960.0590 -SHAKE stats (type/ave/delta) on step 150000 - 2 1.0899 4.57602e-08 - 4 0.944911 0 - 5 0.999907 4.07138e-06 - 6 109.47 0.000325138 ----------------- Step 150000 ----- CPU = 522.3080 (sec) ---------------- -TotEng = -3341.6702 KinEng = 657.1387 Temp = 303.3804 -PotEng = -3998.8089 E_bond = 0.7359 E_angle = 1.7851 -E_dihed = 1.3124 E_impro = 0.0000 E_vdwl = 777.8366 -E_coul = 14870.1765 E_long = -19650.6554 Press = 412.0281 -Volume = 10688.6866 -SHAKE stats (type/ave/delta) on step 155000 - 2 1.09007 4.01621e-06 - 4 0.945063 0 - 5 1.00007 9.4019e-06 - 6 109.47 0.000988707 ----------------- Step 155000 ----- CPU = 539.6349 (sec) ---------------- -TotEng = -3268.1824 KinEng = 685.9467 Temp = 316.6801 -PotEng = -3954.1291 E_bond = 0.1634 E_angle = 4.2250 -E_dihed = 0.5435 E_impro = 0.0000 E_vdwl = 804.9119 -E_coul = 14885.2183 E_long = -19649.1912 Press = 1106.1563 -Volume = 10881.4114 -SHAKE stats (type/ave/delta) on step 160000 - 2 1.08999 2.40679e-07 - 4 0.944989 1.66533e-15 - 5 0.999989 3.64342e-06 - 6 109.47 0.000393227 ----------------- Step 160000 ----- CPU = 557.0349 (sec) ---------------- -TotEng = -3344.2221 KinEng = 649.9582 Temp = 300.0654 -PotEng = -3994.1803 E_bond = 0.1200 E_angle = 2.9921 -E_dihed = 0.7391 E_impro = 0.0000 E_vdwl = 732.8519 -E_coul = 14919.1011 E_long = -19649.9845 Press = -1094.8825 -Volume = 11217.2060 -SHAKE stats (type/ave/delta) on step 165000 - 2 1.08996 3.09856e-07 - 4 0.944963 0 - 5 0.999962 4.81445e-06 - 6 109.47 0.000430668 ----------------- Step 165000 ----- CPU = 574.8094 (sec) ---------------- -TotEng = -3372.7946 KinEng = 634.9163 Temp = 293.1210 -PotEng = -4007.7109 E_bond = 0.0183 E_angle = 2.5214 -E_dihed = 0.2068 E_impro = 0.0000 E_vdwl = 795.1565 -E_coul = 14844.9702 E_long = -19650.5841 Press = 772.6463 -Volume = 10815.0042 -SHAKE stats (type/ave/delta) on step 170000 - 2 1.09014 8.41431e-06 - 4 0.945123 0 - 5 1.00013 1.75283e-05 - 6 109.47 0.00194594 ----------------- Step 170000 ----- CPU = 592.6729 (sec) ---------------- -TotEng = -3293.0110 KinEng = 674.3151 Temp = 311.3102 -PotEng = -3967.3261 E_bond = 1.1090 E_angle = 1.5340 -E_dihed = 0.0839 E_impro = 0.0000 E_vdwl = 755.1740 -E_coul = 14924.5198 E_long = -19649.7467 Press = -12.4336 -Volume = 11042.2954 -SHAKE stats (type/ave/delta) on step 175000 - 2 1.09005 2.8015e-07 - 4 0.945044 0 - 5 1.00005 4.1323e-06 - 6 109.47 0.00037117 ----------------- Step 175000 ----- CPU = 610.1957 (sec) ---------------- -TotEng = -3354.9597 KinEng = 658.8993 Temp = 304.1932 -PotEng = -4013.8590 E_bond = 0.0548 E_angle = 4.1504 -E_dihed = 1.7996 E_impro = 0.0000 E_vdwl = 778.6539 -E_coul = 14850.5151 E_long = -19649.0328 Press = 85.1879 -Volume = 10887.5972 -SHAKE stats (type/ave/delta) on step 180000 - 2 1.0899 3.43169e-07 - 4 0.944911 0 - 5 0.999907 4.10871e-06 - 6 109.47 0.00039223 ----------------- Step 180000 ----- CPU = 627.4370 (sec) ---------------- -TotEng = -3388.2749 KinEng = 627.9050 Temp = 289.8841 -PotEng = -4016.1799 E_bond = 0.1967 E_angle = 4.0101 -E_dihed = 0.2173 E_impro = 0.0000 E_vdwl = 826.4748 -E_coul = 14803.9250 E_long = -19651.0038 Press = 732.6438 -Volume = 11096.3903 -SHAKE stats (type/ave/delta) on step 185000 - 2 1.08995 1.11857e-06 - 4 0.944959 0 - 5 0.999957 7.67936e-06 - 6 109.47 0.00074596 ----------------- Step 185000 ----- CPU = 644.5506 (sec) ---------------- -TotEng = -3303.4276 KinEng = 689.2313 Temp = 318.1965 -PotEng = -3992.6589 E_bond = 0.0279 E_angle = 4.4099 -E_dihed = 0.1738 E_impro = 0.0000 E_vdwl = 768.3534 -E_coul = 14883.1164 E_long = -19648.7403 Press = 421.9794 -Volume = 10698.9744 -SHAKE stats (type/ave/delta) on step 190000 - 2 1.08998 2.00377e-07 - 4 0.944979 0 - 5 0.999979 5.65583e-06 - 6 109.47 0.000413439 ----------------- Step 190000 ----- CPU = 661.9382 (sec) ---------------- -TotEng = -3395.0549 KinEng = 655.7597 Temp = 302.7437 -PotEng = -4050.8145 E_bond = 0.3446 E_angle = 0.9518 -E_dihed = 1.1669 E_impro = 0.0000 E_vdwl = 757.1329 -E_coul = 14840.5175 E_long = -19650.9282 Press = -394.6404 -Volume = 10945.8486 -SHAKE stats (type/ave/delta) on step 195000 - 2 1.08988 1.81693e-07 - 4 0.944896 0 - 5 0.999891 4.43252e-06 - 6 109.47 0.000479856 ----------------- Step 195000 ----- CPU = 679.5140 (sec) ---------------- -TotEng = -3293.3679 KinEng = 648.5055 Temp = 299.3947 -PotEng = -3941.8734 E_bond = 0.0128 E_angle = 3.4588 -E_dihed = 0.2560 E_impro = 0.0000 E_vdwl = 757.1539 -E_coul = 14946.9551 E_long = -19649.7102 Press = 229.8832 -Volume = 11079.8726 -SHAKE stats (type/ave/delta) on step 200000 - 2 1.08993 1.66399e-06 - 4 0.944939 0 - 5 0.999936 1.72712e-05 - 6 109.47 0.00141545 ----------------- Step 200000 ----- CPU = 696.8840 (sec) ---------------- -TotEng = -3307.7067 KinEng = 675.3858 Temp = 311.8045 -PotEng = -3983.0924 E_bond = 0.7590 E_angle = 3.1780 -E_dihed = 1.1897 E_impro = 0.0000 E_vdwl = 736.7625 -E_coul = 14925.2654 E_long = -19650.2470 Press = -824.5920 -Volume = 11244.9094 -SHAKE stats (type/ave/delta) on step 205000 - 2 1.0899 1.73113e-07 - 4 0.944912 0 - 5 0.999909 4.50848e-06 - 6 109.47 0.000407986 ----------------- Step 205000 ----- CPU = 714.3914 (sec) ---------------- -TotEng = -3365.3500 KinEng = 642.9188 Temp = 296.8155 -PotEng = -4008.2687 E_bond = 0.3066 E_angle = 3.2040 -E_dihed = 1.5316 E_impro = 0.0000 E_vdwl = 729.2433 -E_coul = 14907.7453 E_long = -19650.2995 Press = -1006.1199 -Volume = 11051.4361 -SHAKE stats (type/ave/delta) on step 210000 - 2 1.09011 1.03048e-06 - 4 0.945095 0 - 5 1.0001 5.9152e-06 - 6 109.47 0.000527031 ----------------- Step 210000 ----- CPU = 731.8478 (sec) ---------------- -TotEng = -3356.7102 KinEng = 623.0210 Temp = 287.6293 -PotEng = -3979.7312 E_bond = 1.1008 E_angle = 3.0091 -E_dihed = 1.8701 E_impro = 0.0000 E_vdwl = 789.1019 -E_coul = 14872.4863 E_long = -19647.2994 Press = 42.8426 -Volume = 11288.2512 -SHAKE stats (type/ave/delta) on step 215000 - 2 1.08997 7.37669e-07 - 4 0.944973 0 - 5 0.999972 6.22719e-06 - 6 109.47 0.00057019 ----------------- Step 215000 ----- CPU = 749.2805 (sec) ---------------- -TotEng = -3373.5417 KinEng = 630.8001 Temp = 291.2207 -PotEng = -4004.3418 E_bond = 1.2056 E_angle = 2.8841 -E_dihed = 0.2994 E_impro = 0.0000 E_vdwl = 780.6936 -E_coul = 14859.8421 E_long = -19649.2666 Press = 97.5072 -Volume = 10874.8490 -SHAKE stats (type/ave/delta) on step 220000 - 2 1.09001 1.13377e-06 - 4 0.945005 0 - 5 1.00001 4.91932e-06 - 6 109.47 0.000467838 ----------------- Step 220000 ----- CPU = 767.1633 (sec) ---------------- -TotEng = -3294.0388 KinEng = 633.5485 Temp = 292.4895 -PotEng = -3927.5872 E_bond = 0.8088 E_angle = 3.2398 -E_dihed = 1.1405 E_impro = 0.0000 E_vdwl = 756.2711 -E_coul = 14961.1384 E_long = -19650.1858 Press = 491.8207 -Volume = 10920.5141 -SHAKE stats (type/ave/delta) on step 225000 - 2 1.09006 8.37672e-07 - 4 0.945049 0 - 5 1.00005 7.41365e-06 - 6 109.47 0.000525007 ----------------- Step 225000 ----- CPU = 784.8188 (sec) ---------------- -TotEng = -3323.9482 KinEng = 659.5207 Temp = 304.4801 -PotEng = -3983.4689 E_bond = 1.0264 E_angle = 3.1200 -E_dihed = 0.0867 E_impro = 0.0000 E_vdwl = 769.4208 -E_coul = 14891.8960 E_long = -19649.0188 Press = 287.4650 -Volume = 10942.1884 -SHAKE stats (type/ave/delta) on step 230000 - 2 1.08994 2.92846e-06 - 4 0.944949 0 - 5 0.999949 6.90733e-06 - 6 109.47 0.000672505 ----------------- Step 230000 ----- CPU = 802.1736 (sec) ---------------- -TotEng = -3386.2074 KinEng = 632.9638 Temp = 292.2196 -PotEng = -4019.1712 E_bond = 0.5513 E_angle = 3.2446 -E_dihed = 0.7565 E_impro = 0.0000 E_vdwl = 755.4762 -E_coul = 14869.4456 E_long = -19648.6455 Press = -401.1553 -Volume = 10881.5598 -SHAKE stats (type/ave/delta) on step 235000 - 2 1.09005 8.74549e-07 - 4 0.945039 0 - 5 1.00004 4.94114e-06 - 6 109.47 0.000437547 ----------------- Step 235000 ----- CPU = 819.8329 (sec) ---------------- -TotEng = -3325.2761 KinEng = 660.6420 Temp = 304.9978 -PotEng = -3985.9182 E_bond = 0.9090 E_angle = 5.4092 -E_dihed = 0.2258 E_impro = 0.0000 E_vdwl = 796.4323 -E_coul = 14860.0439 E_long = -19648.9384 Press = 528.8893 -Volume = 11130.2898 -SHAKE stats (type/ave/delta) on step 240000 - 2 1.08995 9.41274e-07 - 4 0.944956 0 - 5 0.999954 4.07025e-06 - 6 109.47 0.000443571 ----------------- Step 240000 ----- CPU = 837.2756 (sec) ---------------- -TotEng = -3389.8405 KinEng = 604.2296 Temp = 278.9539 -PotEng = -3994.0701 E_bond = 0.1129 E_angle = 2.9940 -E_dihed = 0.5267 E_impro = 0.0000 E_vdwl = 758.6451 -E_coul = 14892.3272 E_long = -19648.6759 Press = -112.5666 -Volume = 10888.7557 -SHAKE stats (type/ave/delta) on step 245000 - 2 1.08996 7.21929e-07 - 4 0.944965 0 - 5 0.999964 9.01051e-06 - 6 109.47 0.0010099 ----------------- Step 245000 ----- CPU = 854.8076 (sec) ---------------- -TotEng = -3356.6324 KinEng = 649.4467 Temp = 299.8292 -PotEng = -4006.0791 E_bond = 0.3144 E_angle = 3.5791 -E_dihed = 1.1641 E_impro = 0.0000 E_vdwl = 747.2695 -E_coul = 14891.0073 E_long = -19649.4134 Press = -568.8098 -Volume = 11074.3666 -SHAKE stats (type/ave/delta) on step 250000 - 2 1.08997 9.29215e-07 - 4 0.944974 0 - 5 0.999973 4.8169e-06 - 6 109.47 0.000437315 ----------------- Step 250000 ----- CPU = 872.2774 (sec) ---------------- -TotEng = -3371.0686 KinEng = 655.6766 Temp = 302.7054 -PotEng = -4026.7451 E_bond = 0.6724 E_angle = 0.9161 -E_dihed = 0.2479 E_impro = 0.0000 E_vdwl = 808.3090 -E_coul = 14813.4853 E_long = -19650.3758 Press = 1081.5254 -Volume = 10656.4564 -Loop time of 872.277 on 6 procs for 250000 steps with 1090 atoms - -Pair time (%) = 426.087 (48.8476) -Bond time (%) = 1.39551 (0.159984) -Kspce time (%) = 142.59 (16.3469) -Neigh time (%) = 68.3275 (7.83323) -Comm time (%) = 75.956 (8.70778) -Outpt time (%) = 0.00318527 (0.000365167) -Other time (%) = 157.918 (18.1041) - -Nlocal: 181.667 ave 198 max 165 min -Histogram: 1 1 0 1 0 0 1 0 1 1 -Nghost: 4980.33 ave 5018 max 4934 min -Histogram: 1 0 0 1 0 0 3 0 0 1 -Neighs: 67120.2 ave 77161 max 60922 min -Histogram: 2 0 1 0 1 1 0 0 0 1 - -Total # of neighbors = 402721 -Ave neighs/atom = 369.469 -Ave special neighs/atom = 2.05872 -Neighbor list builds = 20601 -Dangerous builds = 3238 -reset_timestep 0 - - -variable lambda equal ramp(0.0,1.0) -variable minusl equal 1.0-v_lambda -variable q1 equal 0.145*v_lambda-0.180*(1.0-v_lambda) -variable q2 equal -0.180*(1.0-v_lambda) -variable q3 equal 0.060*(1.0-v_lambda) -variable q4 equal 0.040*v_lambda+0.060*(1.0-v_lambda) -variable q5 equal -0.683*v_lambda -variable q6 equal 0.418*v_lambda - -fix fADAPT all adapt/fep 125000 pair lj/cut/coul/long/soft lambda 2*3 7*8 v_minusl pair lj/cut/coul/long/soft lambda 3 4 v_minusl pair lj/cut/coul/long/soft lambda 4 6 v_lambda pair lj/cut/coul/long/soft lambda 5*6 7*8 v_lambda atom charge 1 v_q1 atom charge 2 v_q2 atom charge 3 v_q3 atom charge 4 v_q4 atom charge 5 v_q5 atom charge 6 v_q6 after yes - -variable dlambda equal 0.002 -variable minusdl equal -0.002 -variable dq1 equal 0.145*v_dlambda+0.180*v_dlambda -variable dq2 equal 0.180*v_dlambda -variable dq3 equal -0.060*v_dlambda -variable dq4 equal 0.040*v_dlambda-0.060*v_dlambda -variable dq5 equal -0.683*v_dlambda -variable dq6 equal 0.418*v_dlambda - -compute cFEP all fep ${temp} pair lj/cut/coul/long/soft lambda 2*3 7*8 v_minusdl pair lj/cut/coul/long/soft lambda 3 4 v_minusdl pair lj/cut/coul/long/soft lambda 4 6 v_dlambda pair lj/cut/coul/long/soft lambda 5*6 7*8 v_dlambda atom charge 1 v_dq1 atom charge 2 v_dq2 atom charge 3 v_dq3 atom charge 4 v_dq4 atom charge 5 v_dq5 atom charge 6 v_dq6 -compute cFEP all fep 300 pair lj/cut/coul/long/soft lambda 2*3 7*8 v_minusdl pair lj/cut/coul/long/soft lambda 3 4 v_minusdl pair lj/cut/coul/long/soft lambda 4 6 v_dlambda pair lj/cut/coul/long/soft lambda 5*6 7*8 v_dlambda atom charge 1 v_dq1 atom charge 2 v_dq2 atom charge 3 v_dq3 atom charge 4 v_dq4 atom charge 5 v_dq5 atom charge 6 v_dq6 - -fix fFEP all ave/time 25 4000 125000 c_cFEP[1] c_cFEP[2] file fdti01.lmp - -# compute cRDF all rdf 100 1 1 -# fix fRDF all ave/time 20 100 ${nsteps} c_cRDF file rdf.lammps mode vector - -compute cMSD all msd -fix fMSD all ave/time 1 1 ${ndump} c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps -fix fMSD all ave/time 1 1 25000 c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps - -dump dCONF all custom ${ndump} dump.lammpstrj id mol type element x y z ix iy iz -dump dCONF all custom 25000 dump.lammpstrj id mol type element x y z ix iy iz -dump_modify dCONF element C C H H O H H O - -# restart ${nrestart} restart.*.lmp - -run ${nsteps} -run 2500000 -PPPM initialization ... - G vector (1/distance) = 0.26831 - grid = 12 12 12 - stencil order = 5 - estimated absolute RMS force accuracy = 0.0252954 - estimated relative force accuracy = 7.61763e-05 - using double precision FFTs - 3d grid and FFT values/proc = 2717 288 -FEP settings ... - temperature = 300.000000 - tail no - lj/cut/coul/long/soft lambda 2-3 7-8 - lj/cut/coul/long/soft lambda 3-3 4-4 - lj/cut/coul/long/soft lambda 4-4 6-6 - lj/cut/coul/long/soft lambda 5-6 7-8 - 1-1 charge - 2-2 charge - 3-3 charge - 4-4 charge - 5-5 charge - 6-6 charge -SHAKE stats (type/ave/delta) on step 0 - 2 1.08997 9.29215e-07 - 4 0.944974 0 - 5 0.999973 4.8169e-06 - 6 109.47 0.000437315 -Memory usage per processor = 10.4991 Mbytes ----------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- -TotEng = -3371.0135 KinEng = 655.6766 Temp = 302.7054 -PotEng = -4026.6900 E_bond = 0.6724 E_angle = 0.9161 -E_dihed = 0.2479 E_impro = 0.0000 E_vdwl = 808.3090 -E_coul = 14675.3252 E_long = -19512.1606 Press = 1080.5991 -Volume = 10656.4564 -SHAKE stats (type/ave/delta) on step 5000 - 2 1.09 1.16691e-07 - 4 0.945002 0 - 5 1 4.05557e-06 - 6 109.47 0.000387944 ----------------- Step 5000 ----- CPU = 15.9317 (sec) ---------------- -TotEng = -3397.2891 KinEng = 620.6703 Temp = 286.5441 -PotEng = -4017.9594 E_bond = 0.3173 E_angle = 2.4182 -E_dihed = 0.5160 E_impro = 0.0000 E_vdwl = 785.9697 -E_coul = 14704.1222 E_long = -19511.3029 Press = 273.1344 -Volume = 10905.7013 -SHAKE stats (type/ave/delta) on step 10000 - 2 1.08994 1.64381e-06 - 4 0.94495 0 - 5 0.999949 1.06989e-05 - 6 109.47 0.000910004 ----------------- Step 10000 ----- CPU = 31.6143 (sec) ---------------- -TotEng = -3353.2012 KinEng = 647.0957 Temp = 298.7438 -PotEng = -4000.2969 E_bond = 0.0882 E_angle = 3.9950 -E_dihed = 0.2601 E_impro = 0.0000 E_vdwl = 711.6234 -E_coul = 14794.2911 E_long = -19510.5548 Press = -975.6212 -Volume = 10962.9108 -SHAKE stats (type/ave/delta) on step 15000 - 2 1.09008 1.86073e-06 - 4 0.945068 0 - 5 1.00007 8.89863e-06 - 6 109.47 0.000816047 ----------------- Step 15000 ----- CPU = 47.4599 (sec) ---------------- -TotEng = -3375.0022 KinEng = 634.7394 Temp = 293.0393 -PotEng = -4009.7416 E_bond = 0.1649 E_angle = 3.9474 -E_dihed = 0.5600 E_impro = 0.0000 E_vdwl = 770.5225 -E_coul = 14727.6263 E_long = -19512.5628 Press = -190.2936 -Volume = 11012.7669 -SHAKE stats (type/ave/delta) on step 20000 - 2 1.09004 3.16251e-06 - 4 0.945038 0 - 5 1.00004 1.08834e-05 - 6 109.47 0.000869397 ----------------- Step 20000 ----- CPU = 62.9682 (sec) ---------------- -TotEng = -3305.3239 KinEng = 637.3817 Temp = 294.2592 -PotEng = -3942.7057 E_bond = 0.9438 E_angle = 3.1662 -E_dihed = 1.2728 E_impro = 0.0000 E_vdwl = 746.2285 -E_coul = 14815.0488 E_long = -19509.3657 Press = -61.2623 -Volume = 10938.2476 -SHAKE stats (type/ave/delta) on step 25000 - 2 1.08998 1.75947e-06 - 4 0.944984 0 - 5 0.999983 1.04349e-05 - 6 109.47 0.00100037 ----------------- Step 25000 ----- CPU = 78.4144 (sec) ---------------- -TotEng = -3378.8569 KinEng = 637.2787 Temp = 294.2116 -PotEng = -4016.1356 E_bond = 1.2232 E_angle = 2.3117 -E_dihed = 1.0807 E_impro = 0.0000 E_vdwl = 776.1811 -E_coul = 14713.5032 E_long = -19510.4355 Press = -445.7392 -Volume = 11251.0246 -SHAKE stats (type/ave/delta) on step 30000 - 2 1.08997 1.00059e-06 - 4 0.944971 0 - 5 0.99997 6.25831e-06 - 6 109.47 0.000500862 ----------------- Step 30000 ----- CPU = 95.4705 (sec) ---------------- -TotEng = -3328.5389 KinEng = 635.0403 Temp = 293.1783 -PotEng = -3963.5792 E_bond = 0.1137 E_angle = 5.3151 -E_dihed = 0.7802 E_impro = 0.0000 E_vdwl = 770.6840 -E_coul = 14768.6674 E_long = -19509.1395 Press = -23.5172 -Volume = 11283.1327 -SHAKE stats (type/ave/delta) on step 35000 - 2 1.09005 6.61995e-07 - 4 0.945039 0 - 5 1.00004 4.25046e-06 - 6 109.47 0.000356489 ----------------- Step 35000 ----- CPU = 112.2878 (sec) ---------------- -TotEng = -3368.4411 KinEng = 649.6135 Temp = 299.9062 -PotEng = -4018.0546 E_bond = 1.1349 E_angle = 3.6812 -E_dihed = 0.1828 E_impro = 0.0000 E_vdwl = 787.3432 -E_coul = 14701.5667 E_long = -19511.9634 Press = 257.7123 -Volume = 10988.2184 -SHAKE stats (type/ave/delta) on step 40000 - 2 1.09001 3.49842e-06 - 4 0.945004 0 - 5 1.00001 1.45157e-05 - 6 109.47 0.000787296 ----------------- Step 40000 ----- CPU = 129.1415 (sec) ---------------- -TotEng = -3364.5836 KinEng = 658.3412 Temp = 303.9355 -PotEng = -4022.9247 E_bond = 0.5020 E_angle = 3.7303 -E_dihed = 1.4728 E_impro = 0.0000 E_vdwl = 778.2012 -E_coul = 14705.7570 E_long = -19512.5882 Press = 533.1673 -Volume = 10677.3422 -SHAKE stats (type/ave/delta) on step 45000 - 2 1.09002 1.30825e-06 - 4 0.94502 0 - 5 1.00002 6.40943e-06 - 6 109.47 0.00058672 ----------------- Step 45000 ----- CPU = 146.4496 (sec) ---------------- -TotEng = -3340.3859 KinEng = 652.0009 Temp = 301.0084 -PotEng = -3992.3869 E_bond = 1.2376 E_angle = 2.8734 -E_dihed = 0.1264 E_impro = 0.0000 E_vdwl = 754.6586 -E_coul = 14761.1078 E_long = -19512.3907 Press = -73.9869 -Volume = 10785.6085 -SHAKE stats (type/ave/delta) on step 50000 - 2 1.09001 8.84108e-07 - 4 0.945007 0 - 5 1.00001 6.02348e-06 - 6 109.47 0.000473291 ----------------- Step 50000 ----- CPU = 163.5312 (sec) ---------------- -TotEng = -3328.9077 KinEng = 655.4982 Temp = 302.6230 -PotEng = -3984.4059 E_bond = 0.9214 E_angle = 5.8033 -E_dihed = 0.1574 E_impro = 0.0000 E_vdwl = 819.8576 -E_coul = 14702.3622 E_long = -19513.5077 Press = 1438.4696 -Volume = 10885.5741 -SHAKE stats (type/ave/delta) on step 55000 - 2 1.08997 2.96419e-06 - 4 0.944975 0 - 5 0.999973 5.95482e-06 - 6 109.47 0.000621854 ----------------- Step 55000 ----- CPU = 180.7398 (sec) ---------------- -TotEng = -3378.2283 KinEng = 663.0962 Temp = 306.1308 -PotEng = -4041.3244 E_bond = 0.4524 E_angle = 0.8487 -E_dihed = 0.4312 E_impro = 0.0000 E_vdwl = 753.6032 -E_coul = 14715.6582 E_long = -19512.3180 Press = -530.5626 -Volume = 10851.4543 -SHAKE stats (type/ave/delta) on step 60000 - 2 1.0899 8.72362e-07 - 4 0.944911 0 - 5 0.999907 3.77517e-06 - 6 109.47 0.000384255 ----------------- Step 60000 ----- CPU = 197.6926 (sec) ---------------- -TotEng = -3383.4320 KinEng = 652.8343 Temp = 301.3932 -PotEng = -4036.2664 E_bond = 0.8477 E_angle = 4.2891 -E_dihed = 0.2475 E_impro = 0.0000 E_vdwl = 796.4487 -E_coul = 14674.7215 E_long = -19512.8208 Press = 249.3436 -Volume = 10968.1202 -SHAKE stats (type/ave/delta) on step 65000 - 2 1.08989 3.59017e-06 - 4 0.944904 0 - 5 0.999896 9.65934e-06 - 6 109.47 0.000982048 ----------------- Step 65000 ----- CPU = 214.7049 (sec) ---------------- -TotEng = -3371.3817 KinEng = 638.9704 Temp = 294.9927 -PotEng = -4010.3521 E_bond = 0.5107 E_angle = 2.9775 -E_dihed = 0.4888 E_impro = 0.0000 E_vdwl = 783.6030 -E_coul = 14712.0976 E_long = -19510.0297 Press = 176.2623 -Volume = 11031.5386 -SHAKE stats (type/ave/delta) on step 70000 - 2 1.08993 6.01376e-07 - 4 0.944935 0 - 5 0.999932 3.83762e-06 - 6 109.47 0.000456032 ----------------- Step 70000 ----- CPU = 231.8896 (sec) ---------------- -TotEng = -3431.4339 KinEng = 639.5764 Temp = 295.2724 -PotEng = -4071.0103 E_bond = 0.4670 E_angle = 4.7290 -E_dihed = 0.2452 E_impro = 0.0000 E_vdwl = 776.1376 -E_coul = 14660.0248 E_long = -19512.6139 Press = -210.5534 -Volume = 10912.7477 -SHAKE stats (type/ave/delta) on step 75000 - 2 1.08989 6.11709e-07 - 4 0.944901 0 - 5 0.999896 3.89425e-06 - 6 109.47 0.000438982 ----------------- Step 75000 ----- CPU = 248.8577 (sec) ---------------- -TotEng = -3400.8257 KinEng = 635.1926 Temp = 293.2486 -PotEng = -4036.0183 E_bond = 0.6852 E_angle = 4.4556 -E_dihed = 1.3601 E_impro = 0.0000 E_vdwl = 787.5797 -E_coul = 14682.8947 E_long = -19512.9936 Press = 97.7090 -Volume = 11096.5196 -SHAKE stats (type/ave/delta) on step 80000 - 2 1.09016 4.7194e-06 - 4 0.945139 0 - 5 1.00015 8.41451e-06 - 6 109.47 0.000796936 ----------------- Step 80000 ----- CPU = 265.9435 (sec) ---------------- -TotEng = -3353.2894 KinEng = 646.5855 Temp = 298.5083 -PotEng = -3999.8748 E_bond = 1.9573 E_angle = 4.2704 -E_dihed = 1.2505 E_impro = 0.0000 E_vdwl = 720.1205 -E_coul = 14783.4796 E_long = -19510.9531 Press = -932.9852 -Volume = 10962.8642 -SHAKE stats (type/ave/delta) on step 85000 - 2 1.08993 6.70224e-07 - 4 0.944942 0 - 5 0.999939 5.56685e-06 - 6 109.47 0.00040591 ----------------- Step 85000 ----- CPU = 282.8263 (sec) ---------------- -TotEng = -3382.4529 KinEng = 630.1106 Temp = 290.9024 -PotEng = -4012.5635 E_bond = 0.1977 E_angle = 3.7242 -E_dihed = 0.3789 E_impro = 0.0000 E_vdwl = 724.5138 -E_coul = 14768.5916 E_long = -19509.9696 Press = -1443.1402 -Volume = 11185.6646 -SHAKE stats (type/ave/delta) on step 90000 - 2 1.09006 2.06574e-06 - 4 0.945058 0 - 5 1.00006 6.66194e-06 - 6 109.47 0.000609314 ----------------- Step 90000 ----- CPU = 299.3655 (sec) ---------------- -TotEng = -3404.7912 KinEng = 652.9085 Temp = 301.4274 -PotEng = -4057.6997 E_bond = 0.0976 E_angle = 3.6948 -E_dihed = 0.3424 E_impro = 0.0000 E_vdwl = 797.6886 -E_coul = 14652.1613 E_long = -19511.6845 Press = 336.1002 -Volume = 10932.8638 -SHAKE stats (type/ave/delta) on step 95000 - 2 1.09001 4.63326e-07 - 4 0.945007 0 - 5 1.00001 4.53606e-06 - 6 109.47 0.000359815 ----------------- Step 95000 ----- CPU = 316.1121 (sec) ---------------- -TotEng = -3369.7267 KinEng = 628.6288 Temp = 290.2182 -PotEng = -3998.3554 E_bond = 0.0167 E_angle = 2.7403 -E_dihed = 0.0450 E_impro = 0.0000 E_vdwl = 788.2342 -E_coul = 14724.6480 E_long = -19514.0396 Press = 241.0936 -Volume = 11052.1964 -SHAKE stats (type/ave/delta) on step 100000 - 2 1.09013 2.57947e-06 - 4 0.945117 0 - 5 1.00012 6.34093e-06 - 6 109.47 0.000508259 ----------------- Step 100000 ----- CPU = 332.6555 (sec) ---------------- -TotEng = -3373.5686 KinEng = 640.2886 Temp = 295.6012 -PotEng = -4013.8572 E_bond = 0.1762 E_angle = 3.2351 -E_dihed = 1.9328 E_impro = 0.0000 E_vdwl = 738.1254 -E_coul = 14752.5030 E_long = -19509.8298 Press = -819.2435 -Volume = 11000.2126 -SHAKE stats (type/ave/delta) on step 105000 - 2 1.08998 5.04982e-07 - 4 0.944985 0 - 5 0.999985 4.71999e-06 - 6 109.47 0.000385072 ----------------- Step 105000 ----- CPU = 349.4388 (sec) ---------------- -TotEng = -3329.8698 KinEng = 671.5793 Temp = 310.0471 -PotEng = -4001.4491 E_bond = 0.2036 E_angle = 1.7652 -E_dihed = 1.0761 E_impro = 0.0000 E_vdwl = 741.7362 -E_coul = 14764.4901 E_long = -19510.7202 Press = -367.4487 -Volume = 10914.2346 -SHAKE stats (type/ave/delta) on step 110000 - 2 1.09022 7.64171e-06 - 4 0.945194 0 - 5 1.0002 1.50723e-05 - 6 109.47 0.00112379 ----------------- Step 110000 ----- CPU = 366.3498 (sec) ---------------- -TotEng = -3343.6953 KinEng = 684.5343 Temp = 316.0281 -PotEng = -4028.2295 E_bond = 0.2815 E_angle = 5.3275 -E_dihed = 0.2886 E_impro = 0.0000 E_vdwl = 754.6691 -E_coul = 14722.3530 E_long = -19511.1492 Press = -745.4725 -Volume = 10941.4517 -SHAKE stats (type/ave/delta) on step 115000 - 2 1.09004 1.68656e-06 - 4 0.945035 0 - 5 1.00004 9.69742e-06 - 6 109.47 0.000552822 ----------------- Step 115000 ----- CPU = 383.1183 (sec) ---------------- -TotEng = -3284.5221 KinEng = 628.9685 Temp = 290.3751 -PotEng = -3913.4906 E_bond = 0.8680 E_angle = 8.0183 -E_dihed = 1.2967 E_impro = 0.0000 E_vdwl = 717.9661 -E_coul = 14871.1382 E_long = -19512.7779 Press = -871.5790 -Volume = 11262.8944 -SHAKE stats (type/ave/delta) on step 120000 - 2 1.09002 2.51126e-07 - 4 0.945018 0 - 5 1.00002 3.97181e-06 - 6 109.47 0.000372215 ----------------- Step 120000 ----- CPU = 400.0715 (sec) ---------------- -TotEng = -3420.0976 KinEng = 629.6622 Temp = 290.6954 -PotEng = -4049.7598 E_bond = 0.7673 E_angle = 4.0931 -E_dihed = 1.3341 E_impro = 0.0000 E_vdwl = 793.2688 -E_coul = 14661.3432 E_long = -19510.5664 Press = 54.1763 -Volume = 10898.1399 -SHAKE stats (type/ave/delta) on step 125000 - 2 1.08992 1.9666e-06 - 4 0.944933 0 - 5 0.99993 1.14579e-05 - 6 109.47 0.00112649 ----------------- Step 125000 ----- CPU = 416.7375 (sec) ---------------- -TotEng = -3344.8601 KinEng = 664.9613 Temp = 306.9918 -PotEng = -4009.8214 E_bond = 0.2687 E_angle = 3.9016 -E_dihed = 0.3025 E_impro = 0.0000 E_vdwl = 821.2973 -E_coul = 14675.5203 E_long = -19511.1117 Press = 851.1867 -Volume = 11032.9837 -SHAKE stats (type/ave/delta) on step 130000 - 2 1.09 4.31605e-07 - 4 0.944999 0 - 5 1 4.10334e-06 - 6 109.47 0.000360378 ----------------- Step 130000 ----- CPU = 432.0258 (sec) ---------------- -TotEng = -3317.0472 KinEng = 666.8142 Temp = 307.8473 -PotEng = -3983.8613 E_bond = 0.5737 E_angle = 2.2814 -E_dihed = 1.4423 E_impro = 0.0000 E_vdwl = 785.5579 -E_coul = 14737.9620 E_long = -19511.6786 Press = 275.7891 -Volume = 11050.2582 -SHAKE stats (type/ave/delta) on step 135000 - 2 1.08993 1.0324e-07 - 4 0.944938 0 - 5 0.999936 4.00168e-06 - 6 109.47 0.000381482 ----------------- Step 135000 ----- CPU = 447.2150 (sec) ---------------- -TotEng = -3356.9234 KinEng = 639.7787 Temp = 295.3658 -PotEng = -3996.7021 E_bond = 0.1589 E_angle = 3.6455 -E_dihed = 1.5565 E_impro = 0.0000 E_vdwl = 768.0773 -E_coul = 14743.8738 E_long = -19514.0141 Press = 334.2211 -Volume = 10812.5171 -SHAKE stats (type/ave/delta) on step 140000 - 2 1.08996 3.54364e-06 - 4 0.944971 0 - 5 0.999968 8.45291e-06 - 6 109.47 0.000834713 ----------------- Step 140000 ----- CPU = 462.6304 (sec) ---------------- -TotEng = -3417.3886 KinEng = 625.0661 Temp = 288.5735 -PotEng = -4042.4547 E_bond = 0.1323 E_angle = 5.9527 -E_dihed = 0.1083 E_impro = 0.0000 E_vdwl = 833.3873 -E_coul = 14632.6978 E_long = -19514.7331 Press = 638.0896 -Volume = 11001.0612 -SHAKE stats (type/ave/delta) on step 145000 - 2 1.08987 2.52369e-06 - 4 0.944889 0 - 5 0.999883 7.64735e-06 - 6 109.47 0.000540758 ----------------- Step 145000 ----- CPU = 477.8022 (sec) ---------------- -TotEng = -3401.1257 KinEng = 647.8002 Temp = 299.0691 -PotEng = -4048.9260 E_bond = 0.0038 E_angle = 3.9682 -E_dihed = 0.0784 E_impro = 0.0000 E_vdwl = 839.2913 -E_coul = 14619.3126 E_long = -19511.5804 Press = 942.3687 -Volume = 10959.3654 -SHAKE stats (type/ave/delta) on step 150000 - 2 1.09006 5.05664e-06 - 4 0.945052 0 - 5 1.00006 1.293e-05 - 6 109.47 0.0010291 ----------------- Step 150000 ----- CPU = 493.2629 (sec) ---------------- -TotEng = -3355.8660 KinEng = 632.9666 Temp = 292.2209 -PotEng = -3988.8325 E_bond = 1.1202 E_angle = 5.4144 -E_dihed = 0.5518 E_impro = 0.0000 E_vdwl = 768.2961 -E_coul = 14746.7920 E_long = -19511.0070 Press = -213.0377 -Volume = 11016.1851 -SHAKE stats (type/ave/delta) on step 155000 - 2 1.08998 7.34001e-07 - 4 0.944981 0 - 5 0.999981 4.89451e-06 - 6 109.47 0.000459302 ----------------- Step 155000 ----- CPU = 510.2190 (sec) ---------------- -TotEng = -3381.8726 KinEng = 616.5167 Temp = 284.6265 -PotEng = -3998.3894 E_bond = 0.8030 E_angle = 4.3553 -E_dihed = 0.0863 E_impro = 0.0000 E_vdwl = 767.7159 -E_coul = 14739.1812 E_long = -19510.5310 Press = 87.2769 -Volume = 10919.4180 -SHAKE stats (type/ave/delta) on step 160000 - 2 1.08994 3.32403e-06 - 4 0.944948 0 - 5 0.999945 1.50659e-05 - 6 109.47 0.00111724 ----------------- Step 160000 ----- CPU = 526.9492 (sec) ---------------- -TotEng = -3296.9420 KinEng = 696.4698 Temp = 321.5383 -PotEng = -3993.4118 E_bond = 0.7596 E_angle = 4.0995 -E_dihed = 1.7638 E_impro = 0.0000 E_vdwl = 727.1386 -E_coul = 14784.8983 E_long = -19512.0717 Press = -622.7612 -Volume = 10918.5435 -SHAKE stats (type/ave/delta) on step 165000 - 2 1.09017 8.56109e-07 - 4 0.945145 0 - 5 1.00015 8.97022e-06 - 6 109.47 0.000828983 ----------------- Step 165000 ----- CPU = 543.8915 (sec) ---------------- -TotEng = -3353.1062 KinEng = 653.1302 Temp = 301.5298 -PotEng = -4006.2364 E_bond = 0.9080 E_angle = 4.2412 -E_dihed = 0.8002 E_impro = 0.0000 E_vdwl = 773.2348 -E_coul = 14726.0121 E_long = -19511.4327 Press = -221.5327 -Volume = 11089.0012 -SHAKE stats (type/ave/delta) on step 170000 - 2 1.09012 7.76656e-08 - 4 0.9451 0 - 5 1.00011 3.52511e-06 - 6 109.47 0.00035189 ----------------- Step 170000 ----- CPU = 560.8976 (sec) ---------------- -TotEng = -3437.9764 KinEng = 618.9946 Temp = 285.7704 -PotEng = -4056.9710 E_bond = 0.2887 E_angle = 3.1143 -E_dihed = 1.4985 E_impro = 0.0000 E_vdwl = 717.4619 -E_coul = 14731.0049 E_long = -19510.3393 Press = -1613.7841 -Volume = 10949.8432 -SHAKE stats (type/ave/delta) on step 175000 - 2 1.09 3.78958e-06 - 4 0.945002 0 - 5 1 7.0714e-06 - 6 109.47 0.000609983 ----------------- Step 175000 ----- CPU = 577.8933 (sec) ---------------- -TotEng = -3358.8415 KinEng = 664.5103 Temp = 306.7836 -PotEng = -4023.3518 E_bond = 1.7314 E_angle = 4.8238 -E_dihed = 2.6318 E_impro = 0.0000 E_vdwl = 775.2502 -E_coul = 14698.3433 E_long = -19506.1323 Press = -313.4391 -Volume = 11078.6247 -SHAKE stats (type/ave/delta) on step 180000 - 2 1.08995 8.72771e-07 - 4 0.944957 0 - 5 0.999955 6.65685e-06 - 6 109.47 0.000439247 ----------------- Step 180000 ----- CPU = 594.8071 (sec) ---------------- -TotEng = -3333.1916 KinEng = 643.5697 Temp = 297.1160 -PotEng = -3976.7613 E_bond = 1.9385 E_angle = 3.0059 -E_dihed = 1.0222 E_impro = 0.0000 E_vdwl = 771.5606 -E_coul = 14758.8353 E_long = -19513.1237 Press = 55.1479 -Volume = 11197.4867 -SHAKE stats (type/ave/delta) on step 185000 - 2 1.08989 2.0052e-06 - 4 0.944909 0 - 5 0.999904 7.59828e-06 - 6 109.47 0.000628969 ----------------- Step 185000 ----- CPU = 611.8546 (sec) ---------------- -TotEng = -3357.8358 KinEng = 643.1984 Temp = 296.9446 -PotEng = -4001.0342 E_bond = 0.0168 E_angle = 3.6566 -E_dihed = 0.6860 E_impro = 0.0000 E_vdwl = 806.7641 -E_coul = 14698.3534 E_long = -19510.5111 Press = 838.8344 -Volume = 10950.1690 -SHAKE stats (type/ave/delta) on step 190000 - 2 1.08991 9.32209e-07 - 4 0.94492 0 - 5 0.999916 5.60512e-06 - 6 109.47 0.000508052 ----------------- Step 190000 ----- CPU = 628.9127 (sec) ---------------- -TotEng = -3419.1495 KinEng = 612.8269 Temp = 282.9230 -PotEng = -4031.9763 E_bond = 0.3588 E_angle = 3.6487 -E_dihed = 0.2641 E_impro = 0.0000 E_vdwl = 756.5502 -E_coul = 14718.7316 E_long = -19511.5298 Press = -890.2534 -Volume = 11103.7764 -SHAKE stats (type/ave/delta) on step 195000 - 2 1.08991 3.07379e-07 - 4 0.944918 0 - 5 0.999914 4.13258e-06 - 6 109.47 0.000400219 ----------------- Step 195000 ----- CPU = 645.9005 (sec) ---------------- -TotEng = -3335.5009 KinEng = 675.3413 Temp = 311.7840 -PotEng = -4010.8422 E_bond = 0.0666 E_angle = 5.9266 -E_dihed = 2.0243 E_impro = 0.0000 E_vdwl = 815.0282 -E_coul = 14677.9432 E_long = -19511.8312 Press = 1196.1663 -Volume = 10726.2703 -SHAKE stats (type/ave/delta) on step 200000 - 2 1.08999 3.3115e-06 - 4 0.94499 0 - 5 0.999991 7.32347e-06 - 6 109.47 0.000647549 ----------------- Step 200000 ----- CPU = 662.9468 (sec) ---------------- -TotEng = -3300.6847 KinEng = 668.3190 Temp = 308.5420 -PotEng = -3969.0037 E_bond = 0.4844 E_angle = 5.5956 -E_dihed = 0.7765 E_impro = 0.0000 E_vdwl = 719.7492 -E_coul = 14815.9534 E_long = -19511.5628 Press = -596.0286 -Volume = 10919.5678 -SHAKE stats (type/ave/delta) on step 205000 - 2 1.09 2.81024e-06 - 4 0.944997 0 - 5 1 1.07654e-05 - 6 109.47 0.00121095 ----------------- Step 205000 ----- CPU = 680.0644 (sec) ---------------- -TotEng = -3312.0295 KinEng = 643.5258 Temp = 297.0957 -PotEng = -3955.5553 E_bond = 0.3085 E_angle = 4.3343 -E_dihed = 0.4721 E_impro = 0.0000 E_vdwl = 745.2796 -E_coul = 14808.1889 E_long = -19514.1386 Press = -79.6444 -Volume = 10916.2105 -SHAKE stats (type/ave/delta) on step 210000 - 2 1.09002 3.13349e-06 - 4 0.945019 0 - 5 1.00002 7.03549e-06 - 6 109.47 0.000638552 ----------------- Step 210000 ----- CPU = 697.2052 (sec) ---------------- -TotEng = -3346.1631 KinEng = 641.9804 Temp = 296.3823 -PotEng = -3988.1435 E_bond = 0.6268 E_angle = 3.9551 -E_dihed = 2.6175 E_impro = 0.0000 E_vdwl = 740.1601 -E_coul = 14775.0876 E_long = -19510.5907 Press = -309.3427 -Volume = 10937.2124 -SHAKE stats (type/ave/delta) on step 215000 - 2 1.08992 3.02027e-07 - 4 0.944927 0 - 5 0.999924 4.92211e-06 - 6 109.47 0.000418437 ----------------- Step 215000 ----- CPU = 714.0781 (sec) ---------------- -TotEng = -3378.9223 KinEng = 618.6503 Temp = 285.6115 -PotEng = -3997.5725 E_bond = 0.3729 E_angle = 5.1600 -E_dihed = 0.1258 E_impro = 0.0000 E_vdwl = 800.6910 -E_coul = 14706.2526 E_long = -19510.1749 Press = 693.5429 -Volume = 11021.7680 -SHAKE stats (type/ave/delta) on step 220000 - 2 1.09003 4.36421e-07 - 4 0.945024 0 - 5 1.00003 5.19759e-06 - 6 109.47 0.000386422 ----------------- Step 220000 ----- CPU = 730.9428 (sec) ---------------- -TotEng = -3289.7780 KinEng = 686.1284 Temp = 316.7640 -PotEng = -3975.9064 E_bond = 0.2292 E_angle = 5.0022 -E_dihed = 1.4067 E_impro = 0.0000 E_vdwl = 730.9466 -E_coul = 14797.9823 E_long = -19511.4735 Press = -666.4237 -Volume = 11160.2184 -SHAKE stats (type/ave/delta) on step 225000 - 2 1.08991 1.71101e-06 - 4 0.94492 0 - 5 0.999916 7.25987e-06 - 6 109.47 0.000558929 ----------------- Step 225000 ----- CPU = 747.2316 (sec) ---------------- -TotEng = -3376.2788 KinEng = 657.2388 Temp = 303.4266 -PotEng = -4033.5177 E_bond = 0.1140 E_angle = 3.0364 -E_dihed = 0.1067 E_impro = 0.0000 E_vdwl = 846.6649 -E_coul = 14628.7095 E_long = -19512.1491 Press = 924.7643 -Volume = 11217.3270 -SHAKE stats (type/ave/delta) on step 230000 - 2 1.08994 2.83312e-07 - 4 0.944948 0 - 5 0.999946 4.97586e-06 - 6 109.47 0.000424647 ----------------- Step 230000 ----- CPU = 763.7906 (sec) ---------------- -TotEng = -3345.5506 KinEng = 668.9781 Temp = 308.8463 -PotEng = -4014.5287 E_bond = 0.1349 E_angle = 2.3630 -E_dihed = 0.1876 E_impro = 0.0000 E_vdwl = 731.2273 -E_coul = 14762.3999 E_long = -19510.8414 Press = -853.7569 -Volume = 10996.8828 -SHAKE stats (type/ave/delta) on step 235000 - 2 1.08994 8.5225e-07 - 4 0.944952 0 - 5 0.99995 8.39018e-06 - 6 109.47 0.00069453 ----------------- Step 235000 ----- CPU = 780.3447 (sec) ---------------- -TotEng = -3318.5746 KinEng = 673.0842 Temp = 310.7419 -PotEng = -3991.6589 E_bond = 1.1039 E_angle = 2.4564 -E_dihed = 0.2128 E_impro = 0.0000 E_vdwl = 721.9958 -E_coul = 14794.5584 E_long = -19511.9861 Press = -992.2632 -Volume = 11104.4920 -SHAKE stats (type/ave/delta) on step 240000 - 2 1.08998 1.90485e-06 - 4 0.944986 0 - 5 0.999986 7.70553e-06 - 6 109.47 0.000763395 ----------------- Step 240000 ----- CPU = 797.5126 (sec) ---------------- -TotEng = -3340.6692 KinEng = 636.8987 Temp = 294.0362 -PotEng = -3977.5680 E_bond = 0.5325 E_angle = 2.7338 -E_dihed = 0.2707 E_impro = 0.0000 E_vdwl = 710.6384 -E_coul = 14821.9437 E_long = -19513.6871 Press = -1078.6760 -Volume = 10935.4366 -SHAKE stats (type/ave/delta) on step 245000 - 2 1.09002 8.28487e-07 - 4 0.945018 0 - 5 1.00002 7.43569e-06 - 6 109.47 0.000672992 ----------------- Step 245000 ----- CPU = 814.3206 (sec) ---------------- -TotEng = -3359.0188 KinEng = 636.5906 Temp = 293.8940 -PotEng = -3995.6094 E_bond = 0.3770 E_angle = 2.4285 -E_dihed = 0.9541 E_impro = 0.0000 E_vdwl = 786.0912 -E_coul = 14723.0241 E_long = -19508.4843 Press = 146.3068 -Volume = 11000.2401 -SHAKE stats (type/ave/delta) on step 250000 - 2 1.09011 7.86841e-07 - 4 0.945097 0 - 5 1.0001 5.99079e-06 - 6 109.47 0.000599695 ----------------- Step 250000 ----- CPU = 830.8673 (sec) ---------------- -TotEng = -3306.1216 KinEng = 654.4601 Temp = 302.1438 -PotEng = -3960.5817 E_bond = 0.0652 E_angle = 2.7902 -E_dihed = 0.5687 E_impro = 0.0000 E_vdwl = 774.4579 -E_coul = 14771.5395 E_long = -19510.0031 Press = 614.4735 -Volume = 11044.7025 -SHAKE stats (type/ave/delta) on step 255000 - 2 1.09 1.98754e-06 - 4 0.945003 0 - 5 1 6.59113e-06 - 6 109.47 0.000661247 ----------------- Step 255000 ----- CPU = 846.3784 (sec) ---------------- -TotEng = -3323.0012 KinEng = 676.7354 Temp = 312.4276 -PotEng = -3999.7367 E_bond = 0.2865 E_angle = 3.0364 -E_dihed = 0.9528 E_impro = 0.0000 E_vdwl = 751.4255 -E_coul = 14755.4340 E_long = -19510.8719 Press = -428.1260 -Volume = 10900.7920 -SHAKE stats (type/ave/delta) on step 260000 - 2 1.09001 1.85913e-06 - 4 0.945007 0 - 5 1.00001 6.45621e-06 - 6 109.47 0.000713545 ----------------- Step 260000 ----- CPU = 861.8043 (sec) ---------------- -TotEng = -3351.2206 KinEng = 640.0097 Temp = 295.4724 -PotEng = -3991.2302 E_bond = 0.4156 E_angle = 5.3551 -E_dihed = 0.3383 E_impro = 0.0000 E_vdwl = 812.2610 -E_coul = 14703.3165 E_long = -19512.9167 Press = 1073.5822 -Volume = 10889.1580 -SHAKE stats (type/ave/delta) on step 265000 - 2 1.09002 2.9274e-06 - 4 0.945018 0 - 5 1.00002 8.46104e-06 - 6 109.47 0.000685486 ----------------- Step 265000 ----- CPU = 877.1671 (sec) ---------------- -TotEng = -3348.9054 KinEng = 657.0725 Temp = 303.3498 -PotEng = -4005.9779 E_bond = 1.0278 E_angle = 4.0307 -E_dihed = 0.6831 E_impro = 0.0000 E_vdwl = 783.0839 -E_coul = 14714.4843 E_long = -19509.2877 Press = 600.5071 -Volume = 10918.2729 -SHAKE stats (type/ave/delta) on step 270000 - 2 1.08999 5.70551e-07 - 4 0.94499 0 - 5 0.999991 4.13334e-06 - 6 109.47 0.000370824 ----------------- Step 270000 ----- CPU = 892.4463 (sec) ---------------- -TotEng = -3323.0789 KinEng = 646.3566 Temp = 298.4026 -PotEng = -3969.4355 E_bond = 0.2554 E_angle = 5.8283 -E_dihed = 0.6522 E_impro = 0.0000 E_vdwl = 748.7898 -E_coul = 14786.0243 E_long = -19510.9854 Press = -195.9490 -Volume = 11046.7120 -SHAKE stats (type/ave/delta) on step 275000 - 2 1.09007 5.2832e-07 - 4 0.945063 0 - 5 1.00007 4.83014e-06 - 6 109.47 0.000376957 ----------------- Step 275000 ----- CPU = 907.8968 (sec) ---------------- -TotEng = -3312.0526 KinEng = 658.1700 Temp = 303.8565 -PotEng = -3970.2226 E_bond = 0.2551 E_angle = 3.5246 -E_dihed = 0.8077 E_impro = 0.0000 E_vdwl = 785.6046 -E_coul = 14750.8115 E_long = -19511.2261 Press = 671.2462 -Volume = 11078.5899 -SHAKE stats (type/ave/delta) on step 280000 - 2 1.09006 3.10544e-06 - 4 0.945055 0 - 5 1.00006 1.08457e-05 - 6 109.47 0.000868875 ----------------- Step 280000 ----- CPU = 924.5173 (sec) ---------------- -TotEng = -3398.2937 KinEng = 609.1173 Temp = 281.2104 -PotEng = -4007.4110 E_bond = 0.3429 E_angle = 2.3868 -E_dihed = 0.2113 E_impro = 0.0000 E_vdwl = 820.6517 -E_coul = 14678.6638 E_long = -19509.6675 Press = 930.0138 -Volume = 10974.0804 -SHAKE stats (type/ave/delta) on step 285000 - 2 1.08987 2.6457e-06 - 4 0.944883 0 - 5 0.999878 8.03661e-06 - 6 109.47 0.000695007 ----------------- Step 285000 ----- CPU = 941.0660 (sec) ---------------- -TotEng = -3384.3120 KinEng = 651.3564 Temp = 300.7109 -PotEng = -4035.6684 E_bond = 0.1865 E_angle = 1.6615 -E_dihed = 0.5115 E_impro = 0.0000 E_vdwl = 736.9026 -E_coul = 14736.4632 E_long = -19511.3937 Press = -1034.5370 -Volume = 11022.3972 -SHAKE stats (type/ave/delta) on step 290000 - 2 1.09015 1.14126e-06 - 4 0.945127 0 - 5 1.00014 6.82178e-06 - 6 109.47 0.000698171 ----------------- Step 290000 ----- CPU = 957.6254 (sec) ---------------- -TotEng = -3332.2955 KinEng = 620.4546 Temp = 286.4445 -PotEng = -3952.7500 E_bond = 0.5937 E_angle = 4.1426 -E_dihed = 1.7007 E_impro = 0.0000 E_vdwl = 696.1062 -E_coul = 14855.9956 E_long = -19511.2887 Press = -1236.5855 -Volume = 11062.2758 -SHAKE stats (type/ave/delta) on step 295000 - 2 1.08997 3.67619e-06 - 4 0.944973 0 - 5 0.99997 1.04995e-05 - 6 109.47 0.000965328 ----------------- Step 295000 ----- CPU = 974.4306 (sec) ---------------- -TotEng = -3256.7481 KinEng = 661.4652 Temp = 305.3778 -PotEng = -3918.2132 E_bond = 1.0636 E_angle = 2.4867 -E_dihed = 1.1270 E_impro = 0.0000 E_vdwl = 730.3392 -E_coul = 14859.2909 E_long = -19512.5207 Press = -70.1528 -Volume = 11065.2333 -SHAKE stats (type/ave/delta) on step 300000 - 2 1.08998 8.09089e-07 - 4 0.944979 0 - 5 0.99998 5.70657e-06 - 6 109.47 0.000685174 ----------------- Step 300000 ----- CPU = 991.1747 (sec) ---------------- -TotEng = -3387.7020 KinEng = 635.4179 Temp = 293.3526 -PotEng = -4023.1199 E_bond = 0.2331 E_angle = 4.2294 -E_dihed = 0.3515 E_impro = 0.0000 E_vdwl = 800.0369 -E_coul = 14682.5561 E_long = -19510.5269 Press = 532.8735 -Volume = 10912.2964 -SHAKE stats (type/ave/delta) on step 305000 - 2 1.08994 1.50039e-06 - 4 0.944944 0 - 5 0.999942 4.6946e-06 - 6 109.47 0.000437557 ----------------- Step 305000 ----- CPU = 1007.5895 (sec) ---------------- -TotEng = -3325.7310 KinEng = 637.2271 Temp = 294.1878 -PotEng = -3962.9582 E_bond = 0.0255 E_angle = 4.2143 -E_dihed = 1.0860 E_impro = 0.0000 E_vdwl = 768.5151 -E_coul = 14772.2463 E_long = -19509.0454 Press = 274.0375 -Volume = 11012.2435 -SHAKE stats (type/ave/delta) on step 310000 - 2 1.09 9.51727e-07 - 4 0.944998 0 - 5 1 6.53716e-06 - 6 109.47 0.000653634 ----------------- Step 310000 ----- CPU = 1023.9180 (sec) ---------------- -TotEng = -3316.8573 KinEng = 659.4991 Temp = 304.4701 -PotEng = -3976.3564 E_bond = 0.7672 E_angle = 2.9512 -E_dihed = 0.0267 E_impro = 0.0000 E_vdwl = 736.2826 -E_coul = 14796.3645 E_long = -19512.7487 Press = -242.1177 -Volume = 10785.0379 -SHAKE stats (type/ave/delta) on step 315000 - 2 1.08996 3.65023e-06 - 4 0.944968 0 - 5 0.999967 1.06647e-05 - 6 109.47 0.000911396 ----------------- Step 315000 ----- CPU = 1040.4542 (sec) ---------------- -TotEng = -3405.1390 KinEng = 635.0359 Temp = 293.1762 -PotEng = -4040.1749 E_bond = 0.1821 E_angle = 3.0462 -E_dihed = 0.1545 E_impro = 0.0000 E_vdwl = 807.1509 -E_coul = 14660.8761 E_long = -19511.5847 Press = 668.9048 -Volume = 10867.8484 -SHAKE stats (type/ave/delta) on step 320000 - 2 1.09006 6.72442e-07 - 4 0.945055 0 - 5 1.00006 4.45972e-06 - 6 109.47 0.000437223 ----------------- Step 320000 ----- CPU = 1057.0403 (sec) ---------------- -TotEng = -3397.1039 KinEng = 623.8499 Temp = 288.0120 -PotEng = -4020.9538 E_bond = 0.4950 E_angle = 4.3228 -E_dihed = 0.2769 E_impro = 0.0000 E_vdwl = 750.7171 -E_coul = 14734.2640 E_long = -19511.0298 Press = -559.7701 -Volume = 10985.0244 -SHAKE stats (type/ave/delta) on step 325000 - 2 1.08992 2.70292e-06 - 4 0.944934 0 - 5 0.999931 1.52959e-05 - 6 109.47 0.00125836 ----------------- Step 325000 ----- CPU = 1073.6025 (sec) ---------------- -TotEng = -3308.5200 KinEng = 655.0608 Temp = 302.4211 -PotEng = -3963.5808 E_bond = 0.9290 E_angle = 3.3162 -E_dihed = 0.7250 E_impro = 0.0000 E_vdwl = 793.1479 -E_coul = 14750.3455 E_long = -19512.0443 Press = 682.1301 -Volume = 10992.3907 -SHAKE stats (type/ave/delta) on step 330000 - 2 1.09003 5.08815e-06 - 4 0.945035 0 - 5 1.00003 9.80196e-06 - 6 109.47 0.000961528 ----------------- Step 330000 ----- CPU = 1090.7607 (sec) ---------------- -TotEng = -3337.6762 KinEng = 686.9246 Temp = 317.1316 -PotEng = -4024.6008 E_bond = 0.7107 E_angle = 4.4856 -E_dihed = 0.8150 E_impro = 0.0000 E_vdwl = 777.4744 -E_coul = 14703.6730 E_long = -19511.7594 Press = 65.4497 -Volume = 10951.1988 -SHAKE stats (type/ave/delta) on step 335000 - 2 1.09002 4.75927e-07 - 4 0.945022 0 - 5 1.00002 6.28748e-06 - 6 109.47 0.000406518 ----------------- Step 335000 ----- CPU = 1108.0853 (sec) ---------------- -TotEng = -3349.0671 KinEng = 658.4231 Temp = 303.9734 -PotEng = -4007.4902 E_bond = 0.2111 E_angle = 3.0474 -E_dihed = 0.8635 E_impro = 0.0000 E_vdwl = 762.6000 -E_coul = 14736.4077 E_long = -19510.6199 Press = -170.9823 -Volume = 11015.7734 -SHAKE stats (type/ave/delta) on step 340000 - 2 1.09006 1.54529e-06 - 4 0.945053 0 - 5 1.00006 6.35565e-06 - 6 109.47 0.000585033 ----------------- Step 340000 ----- CPU = 1124.8490 (sec) ---------------- -TotEng = -3320.9854 KinEng = 664.7650 Temp = 306.9012 -PotEng = -3985.7504 E_bond = 1.2952 E_angle = 3.0863 -E_dihed = 0.6531 E_impro = 0.0000 E_vdwl = 751.6328 -E_coul = 14770.7251 E_long = -19513.1428 Press = -150.7061 -Volume = 10888.6457 -SHAKE stats (type/ave/delta) on step 345000 - 2 1.08998 1.25595e-06 - 4 0.944978 0 - 5 0.999978 1.26829e-05 - 6 109.47 0.00101169 ----------------- Step 345000 ----- CPU = 1142.0190 (sec) ---------------- -TotEng = -3369.0750 KinEng = 645.8961 Temp = 298.1900 -PotEng = -4014.9712 E_bond = 0.1772 E_angle = 4.0017 -E_dihed = 0.0749 E_impro = 0.0000 E_vdwl = 807.9206 -E_coul = 14683.1185 E_long = -19510.2641 Press = 898.8896 -Volume = 10796.4514 -SHAKE stats (type/ave/delta) on step 350000 - 2 1.09002 1.25205e-06 - 4 0.945017 0 - 5 1.00002 7.44259e-06 - 6 109.47 0.00082914 ----------------- Step 350000 ----- CPU = 1158.9371 (sec) ---------------- -TotEng = -3361.0942 KinEng = 647.0996 Temp = 298.7457 -PotEng = -4008.1938 E_bond = 0.1787 E_angle = 2.3733 -E_dihed = 0.2034 E_impro = 0.0000 E_vdwl = 742.3224 -E_coul = 14760.2329 E_long = -19513.5045 Press = -567.6537 -Volume = 11028.2807 -SHAKE stats (type/ave/delta) on step 355000 - 2 1.09 1.80629e-07 - 4 0.945 0 - 5 1 4.26634e-06 - 6 109.47 0.000376597 ----------------- Step 355000 ----- CPU = 1176.2247 (sec) ---------------- -TotEng = -3326.4099 KinEng = 627.3566 Temp = 289.6309 -PotEng = -3953.7666 E_bond = 0.4424 E_angle = 2.5909 -E_dihed = 0.2023 E_impro = 0.0000 E_vdwl = 717.9700 -E_coul = 14837.8167 E_long = -19512.7888 Press = -426.5091 -Volume = 10852.4519 -SHAKE stats (type/ave/delta) on step 360000 - 2 1.08985 2.82138e-07 - 4 0.944872 0 - 5 0.999865 4.91514e-06 - 6 109.47 0.000366172 ----------------- Step 360000 ----- CPU = 1193.3060 (sec) ---------------- -TotEng = -3285.9281 KinEng = 676.0248 Temp = 312.0995 -PotEng = -3961.9529 E_bond = 0.0323 E_angle = 4.3240 -E_dihed = 0.3361 E_impro = 0.0000 E_vdwl = 734.3053 -E_coul = 14809.5291 E_long = -19510.4797 Press = -584.8555 -Volume = 11246.5807 -SHAKE stats (type/ave/delta) on step 365000 - 2 1.08993 5.53595e-07 - 4 0.94494 0 - 5 0.999936 4.43332e-06 - 6 109.47 0.000426196 ----------------- Step 365000 ----- CPU = 1210.3431 (sec) ---------------- -TotEng = -3322.3216 KinEng = 634.5359 Temp = 292.9454 -PotEng = -3956.8575 E_bond = 0.6183 E_angle = 1.8394 -E_dihed = 0.0590 E_impro = 0.0000 E_vdwl = 766.0514 -E_coul = 14784.9985 E_long = -19510.4240 Press = 213.2169 -Volume = 11129.3278 -SHAKE stats (type/ave/delta) on step 370000 - 2 1.09001 1.86559e-08 - 4 0.945009 0 - 5 1.00001 3.63256e-06 - 6 109.47 0.000379764 ----------------- Step 370000 ----- CPU = 1227.6984 (sec) ---------------- -TotEng = -3417.2311 KinEng = 623.6989 Temp = 287.9423 -PotEng = -4040.9300 E_bond = 0.9286 E_angle = 3.5169 -E_dihed = 1.0799 E_impro = 0.0000 E_vdwl = 748.8815 -E_coul = 14716.3405 E_long = -19511.6775 Press = -1140.3436 -Volume = 11163.7208 -SHAKE stats (type/ave/delta) on step 375000 - 2 1.09012 5.37509e-06 - 4 0.945099 0 - 5 1.00011 1.5414e-05 - 6 109.47 0.00142692 ----------------- Step 375000 ----- CPU = 1244.7460 (sec) ---------------- -TotEng = -3411.8905 KinEng = 631.8413 Temp = 291.7014 -PotEng = -4043.7318 E_bond = 1.4021 E_angle = 2.6515 -E_dihed = 0.6806 E_impro = 0.0000 E_vdwl = 765.9086 -E_coul = 14693.6104 E_long = -19507.9849 Press = -238.9573 -Volume = 10935.1682 -SHAKE stats (type/ave/delta) on step 380000 - 2 1.09001 1.98723e-06 - 4 0.945012 0 - 5 1.00001 5.77043e-06 - 6 109.47 0.000567456 ----------------- Step 380000 ----- CPU = 1261.1075 (sec) ---------------- -TotEng = -3364.0226 KinEng = 631.3965 Temp = 291.4960 -PotEng = -3995.4190 E_bond = 0.1004 E_angle = 4.7678 -E_dihed = 0.1979 E_impro = 0.0000 E_vdwl = 757.8548 -E_coul = 14754.2878 E_long = -19512.6276 Press = -452.6607 -Volume = 11014.6187 -SHAKE stats (type/ave/delta) on step 385000 - 2 1.09006 5.6377e-07 - 4 0.945053 0 - 5 1.00006 4.21102e-06 - 6 109.47 0.000455656 ----------------- Step 385000 ----- CPU = 1276.6184 (sec) ---------------- -TotEng = -3426.5187 KinEng = 628.0758 Temp = 289.9629 -PotEng = -4054.5944 E_bond = 0.2897 E_angle = 5.7805 -E_dihed = 0.9449 E_impro = 0.0000 E_vdwl = 805.7324 -E_coul = 14645.0303 E_long = -19512.3723 Press = 479.5937 -Volume = 10816.3090 -SHAKE stats (type/ave/delta) on step 390000 - 2 1.09018 1.62122e-06 - 4 0.945156 0 - 5 1.00017 8.02257e-06 - 6 109.47 0.00063293 ----------------- Step 390000 ----- CPU = 1292.2104 (sec) ---------------- -TotEng = -3384.2044 KinEng = 650.0462 Temp = 300.1060 -PotEng = -4034.2506 E_bond = 0.7418 E_angle = 2.2910 -E_dihed = 0.3735 E_impro = 0.0000 E_vdwl = 809.7158 -E_coul = 14663.7319 E_long = -19511.1046 Press = 952.9703 -Volume = 10733.9477 -SHAKE stats (type/ave/delta) on step 395000 - 2 1.08998 1.24892e-06 - 4 0.944987 0 - 5 0.999987 8.4808e-06 - 6 109.47 0.000924938 ----------------- Step 395000 ----- CPU = 1307.8297 (sec) ---------------- -TotEng = -3346.6339 KinEng = 651.5578 Temp = 300.8038 -PotEng = -3998.1916 E_bond = 0.0875 E_angle = 6.1687 -E_dihed = 0.2102 E_impro = 0.0000 E_vdwl = 747.7042 -E_coul = 14762.3674 E_long = -19514.7297 Press = -100.2313 -Volume = 10783.0021 -SHAKE stats (type/ave/delta) on step 400000 - 2 1.08999 1.78232e-06 - 4 0.944986 0 - 5 0.99999 9.31467e-06 - 6 109.47 0.000717249 ----------------- Step 400000 ----- CPU = 1323.4507 (sec) ---------------- -TotEng = -3355.9189 KinEng = 622.1995 Temp = 287.2501 -PotEng = -3978.1184 E_bond = 0.2493 E_angle = 5.5637 -E_dihed = 0.1857 E_impro = 0.0000 E_vdwl = 808.1452 -E_coul = 14718.1421 E_long = -19510.4042 Press = 814.3963 -Volume = 11007.4781 -SHAKE stats (type/ave/delta) on step 405000 - 2 1.08995 7.86173e-07 - 4 0.944956 0 - 5 0.999953 6.1362e-06 - 6 109.47 0.000798528 ----------------- Step 405000 ----- CPU = 1340.3706 (sec) ---------------- -TotEng = -3303.9439 KinEng = 633.6242 Temp = 292.5245 -PotEng = -3937.5682 E_bond = 0.1657 E_angle = 6.2385 -E_dihed = 0.6648 E_impro = 0.0000 E_vdwl = 742.2244 -E_coul = 14821.1811 E_long = -19508.0427 Press = -36.9630 -Volume = 10921.8533 -SHAKE stats (type/ave/delta) on step 410000 - 2 1.09 2.94514e-06 - 4 0.945003 0 - 5 1 1.1498e-05 - 6 109.47 0.000884869 ----------------- Step 410000 ----- CPU = 1357.2545 (sec) ---------------- -TotEng = -3305.8197 KinEng = 676.9038 Temp = 312.5053 -PotEng = -3982.7235 E_bond = 1.2522 E_angle = 1.8813 -E_dihed = 0.9128 E_impro = 0.0000 E_vdwl = 754.1091 -E_coul = 14773.8707 E_long = -19514.7496 Press = -432.6304 -Volume = 11100.0668 -SHAKE stats (type/ave/delta) on step 415000 - 2 1.08999 2.70297e-07 - 4 0.944988 0 - 5 0.999989 5.57754e-06 - 6 109.47 0.000420682 ----------------- Step 415000 ----- CPU = 1373.7274 (sec) ---------------- -TotEng = -3346.5421 KinEng = 646.6656 Temp = 298.5453 -PotEng = -3993.2077 E_bond = 1.2806 E_angle = 4.1547 -E_dihed = 0.5660 E_impro = 0.0000 E_vdwl = 743.4027 -E_coul = 14769.2074 E_long = -19511.8191 Press = -318.9025 -Volume = 10974.4323 -SHAKE stats (type/ave/delta) on step 420000 - 2 1.08988 3.02825e-06 - 4 0.944897 0 - 5 0.999892 1.09295e-05 - 6 109.47 0.000688064 ----------------- Step 420000 ----- CPU = 1390.1816 (sec) ---------------- -TotEng = -3380.8079 KinEng = 644.6699 Temp = 297.6239 -PotEng = -4025.4778 E_bond = 1.0626 E_angle = 1.6351 -E_dihed = 2.0892 E_impro = 0.0000 E_vdwl = 747.3464 -E_coul = 14733.6928 E_long = -19511.3038 Press = -689.0774 -Volume = 10848.4871 -SHAKE stats (type/ave/delta) on step 425000 - 2 1.08992 9.23941e-07 - 4 0.944933 0 - 5 0.99993 3.60045e-06 - 6 109.47 0.000401773 ----------------- Step 425000 ----- CPU = 1406.5208 (sec) ---------------- -TotEng = -3356.9339 KinEng = 646.3137 Temp = 298.3828 -PotEng = -4003.2476 E_bond = 0.6580 E_angle = 4.0783 -E_dihed = 0.6506 E_impro = 0.0000 E_vdwl = 795.9981 -E_coul = 14707.9943 E_long = -19512.6269 Press = 575.6167 -Volume = 10954.0083 -SHAKE stats (type/ave/delta) on step 430000 - 2 1.08992 9.86634e-07 - 4 0.944929 0 - 5 0.999926 6.69255e-06 - 6 109.47 0.000753852 ----------------- Step 430000 ----- CPU = 1423.1384 (sec) ---------------- -TotEng = -3349.2030 KinEng = 642.4892 Temp = 296.6172 -PotEng = -3991.6922 E_bond = 1.0538 E_angle = 4.3189 -E_dihed = 0.5209 E_impro = 0.0000 E_vdwl = 787.5534 -E_coul = 14727.3691 E_long = -19512.5083 Press = 295.1233 -Volume = 11087.1366 -SHAKE stats (type/ave/delta) on step 435000 - 2 1.09005 9.22498e-07 - 4 0.945048 0 - 5 1.00005 3.98188e-06 - 6 109.47 0.000378671 ----------------- Step 435000 ----- CPU = 1439.8845 (sec) ---------------- -TotEng = -3387.5863 KinEng = 637.9814 Temp = 294.5360 -PotEng = -4025.5677 E_bond = 0.2168 E_angle = 8.1476 -E_dihed = 0.2343 E_impro = 0.0000 E_vdwl = 796.8648 -E_coul = 14679.7372 E_long = -19510.7684 Press = 144.7863 -Volume = 11016.3614 -SHAKE stats (type/ave/delta) on step 440000 - 2 1.09007 1.92035e-06 - 4 0.94506 0 - 5 1.00006 5.73912e-06 - 6 109.47 0.000541836 ----------------- Step 440000 ----- CPU = 1456.8993 (sec) ---------------- -TotEng = -3325.8165 KinEng = 618.7033 Temp = 285.6360 -PotEng = -3944.5198 E_bond = 0.5013 E_angle = 6.4253 -E_dihed = 0.2615 E_impro = 0.0000 E_vdwl = 688.3450 -E_coul = 14869.7079 E_long = -19509.7608 Press = -1197.6688 -Volume = 10974.6134 -SHAKE stats (type/ave/delta) on step 445000 - 2 1.08999 6.86282e-07 - 4 0.944991 0 - 5 0.999991 4.84326e-06 - 6 109.47 0.000397279 ----------------- Step 445000 ----- CPU = 1473.9578 (sec) ---------------- -TotEng = -3367.5206 KinEng = 646.8274 Temp = 298.6200 -PotEng = -4014.3480 E_bond = 0.0104 E_angle = 3.9921 -E_dihed = 0.2874 E_impro = 0.0000 E_vdwl = 778.9642 -E_coul = 14716.2300 E_long = -19513.8321 Press = -113.8053 -Volume = 11032.1531 -SHAKE stats (type/ave/delta) on step 450000 - 2 1.09007 5.84743e-07 - 4 0.945057 0 - 5 1.00006 5.12926e-06 - 6 109.47 0.00041451 ----------------- Step 450000 ----- CPU = 1490.7974 (sec) ---------------- -TotEng = -3308.7047 KinEng = 638.5332 Temp = 294.7908 -PotEng = -3947.2379 E_bond = 0.8912 E_angle = 5.3794 -E_dihed = 0.3813 E_impro = 0.0000 E_vdwl = 683.7733 -E_coul = 14870.0349 E_long = -19507.6980 Press = -1481.5343 -Volume = 11302.2190 -SHAKE stats (type/ave/delta) on step 455000 - 2 1.09008 4.99408e-07 - 4 0.945072 0 - 5 1.00008 4.52796e-06 - 6 109.47 0.000388855 ----------------- Step 455000 ----- CPU = 1507.2979 (sec) ---------------- -TotEng = -3414.7051 KinEng = 609.0947 Temp = 281.2000 -PotEng = -4023.7998 E_bond = 0.9681 E_angle = 3.2717 -E_dihed = 0.3912 E_impro = 0.0000 E_vdwl = 809.3503 -E_coul = 14673.4449 E_long = -19511.2261 Press = 746.3732 -Volume = 10730.8503 -SHAKE stats (type/ave/delta) on step 460000 - 2 1.08992 2.80942e-06 - 4 0.944927 0 - 5 0.999923 5.28377e-06 - 6 109.47 0.000544064 ----------------- Step 460000 ----- CPU = 1524.2099 (sec) ---------------- -TotEng = -3345.4609 KinEng = 656.3927 Temp = 303.0360 -PotEng = -4001.8536 E_bond = 0.8212 E_angle = 3.8019 -E_dihed = 0.8941 E_impro = 0.0000 E_vdwl = 790.8988 -E_coul = 14713.9520 E_long = -19512.2216 Press = 861.7174 -Volume = 10847.1326 -SHAKE stats (type/ave/delta) on step 465000 - 2 1.08999 1.05813e-06 - 4 0.944993 0 - 5 0.999993 6.25213e-06 - 6 109.47 0.000608488 ----------------- Step 465000 ----- CPU = 1540.9068 (sec) ---------------- -TotEng = -3328.2686 KinEng = 640.1496 Temp = 295.5371 -PotEng = -3968.4182 E_bond = 0.4782 E_angle = 3.3460 -E_dihed = 0.2589 E_impro = 0.0000 E_vdwl = 707.7878 -E_coul = 14831.7890 E_long = -19512.0782 Press = -1018.2552 -Volume = 11050.3223 -SHAKE stats (type/ave/delta) on step 470000 - 2 1.09003 1.48534e-07 - 4 0.945028 0 - 5 1.00003 4.23722e-06 - 6 109.47 0.00036118 ----------------- Step 470000 ----- CPU = 1557.7012 (sec) ---------------- -TotEng = -3296.1367 KinEng = 673.6011 Temp = 310.9806 -PotEng = -3969.7378 E_bond = 1.0053 E_angle = 2.8537 -E_dihed = 0.4296 E_impro = 0.0000 E_vdwl = 756.9904 -E_coul = 14781.7229 E_long = -19512.7396 Press = -161.8494 -Volume = 11108.6487 -SHAKE stats (type/ave/delta) on step 475000 - 2 1.09012 1.55229e-06 - 4 0.945106 0 - 5 1.00011 6.98612e-06 - 6 109.47 0.000497148 ----------------- Step 475000 ----- CPU = 1574.3278 (sec) ---------------- -TotEng = -3336.9927 KinEng = 627.8224 Temp = 289.8460 -PotEng = -3964.8152 E_bond = 1.6183 E_angle = 2.3121 -E_dihed = 0.6167 E_impro = 0.0000 E_vdwl = 747.2181 -E_coul = 14798.1395 E_long = -19514.7198 Press = -136.2480 -Volume = 10983.3310 -SHAKE stats (type/ave/delta) on step 480000 - 2 1.08991 5.88478e-06 - 4 0.944918 0 - 5 0.999914 8.38446e-06 - 6 109.47 0.00121694 ----------------- Step 480000 ----- CPU = 1590.9494 (sec) ---------------- -TotEng = -3351.2976 KinEng = 661.6899 Temp = 305.4815 -PotEng = -4012.9875 E_bond = 0.3624 E_angle = 1.8930 -E_dihed = 0.4770 E_impro = 0.0000 E_vdwl = 833.5632 -E_coul = 14664.3355 E_long = -19513.6185 Press = 1616.1777 -Volume = 10704.6601 -SHAKE stats (type/ave/delta) on step 485000 - 2 1.08987 7.05395e-06 - 4 0.944885 0 - 5 0.999879 6.28554e-06 - 6 109.47 0.000553934 ----------------- Step 485000 ----- CPU = 1607.6862 (sec) ---------------- -TotEng = -3349.9888 KinEng = 646.9462 Temp = 298.6748 -PotEng = -3996.9349 E_bond = 0.1110 E_angle = 2.9480 -E_dihed = 0.5660 E_impro = 0.0000 E_vdwl = 763.7989 -E_coul = 14750.2604 E_long = -19514.6192 Press = 157.0911 -Volume = 10899.4396 -SHAKE stats (type/ave/delta) on step 490000 - 2 1.09002 2.62939e-06 - 4 0.945019 0 - 5 1.00002 1.36769e-05 - 6 109.47 0.00110471 ----------------- Step 490000 ----- CPU = 1624.4574 (sec) ---------------- -TotEng = -3399.9260 KinEng = 634.8831 Temp = 293.1057 -PotEng = -4034.8091 E_bond = 1.9484 E_angle = 5.0128 -E_dihed = 1.3551 E_impro = 0.0000 E_vdwl = 834.4540 -E_coul = 14634.7553 E_long = -19512.3348 Press = 1109.4295 -Volume = 10922.1603 -SHAKE stats (type/ave/delta) on step 495000 - 2 1.09014 2.30345e-06 - 4 0.945119 0 - 5 1.00013 5.64334e-06 - 6 109.47 0.000577606 ----------------- Step 495000 ----- CPU = 1641.1562 (sec) ---------------- -TotEng = -3350.0335 KinEng = 623.8490 Temp = 288.0116 -PotEng = -3973.8825 E_bond = 0.2721 E_angle = 6.5728 -E_dihed = 0.8448 E_impro = 0.0000 E_vdwl = 750.0767 -E_coul = 14777.9160 E_long = -19509.5649 Press = -228.6498 -Volume = 11020.7252 -SHAKE stats (type/ave/delta) on step 500000 - 2 1.09014 1.72575e-06 - 4 0.945126 0 - 5 1.00013 6.12432e-06 - 6 109.47 0.000534046 ----------------- Step 500000 ----- CPU = 1658.1286 (sec) ---------------- -TotEng = -3379.8614 KinEng = 642.4468 Temp = 296.5976 -PotEng = -4022.3082 E_bond = 0.2926 E_angle = 3.0088 -E_dihed = 0.8012 E_impro = 0.0000 E_vdwl = 792.5366 -E_coul = 14693.8792 E_long = -19512.8267 Press = 76.2930 -Volume = 10971.7476 -SHAKE stats (type/ave/delta) on step 505000 - 2 1.08995 1.44989e-06 - 4 0.94496 0 - 5 0.999958 5.10979e-06 - 6 109.47 0.000627294 ----------------- Step 505000 ----- CPU = 1673.5631 (sec) ---------------- -TotEng = -3387.3807 KinEng = 620.8979 Temp = 286.6492 -PotEng = -4008.2786 E_bond = 0.3281 E_angle = 3.6003 -E_dihed = 0.1356 E_impro = 0.0000 E_vdwl = 794.3050 -E_coul = 14704.1304 E_long = -19510.7779 Press = 120.8377 -Volume = 11016.8761 -SHAKE stats (type/ave/delta) on step 510000 - 2 1.09008 7.04274e-06 - 4 0.945065 0 - 5 1.00007 7.29948e-06 - 6 109.47 0.000620622 ----------------- Step 510000 ----- CPU = 1689.1628 (sec) ---------------- -TotEng = -3465.7752 KinEng = 650.5841 Temp = 300.3543 -PotEng = -4116.3593 E_bond = 0.7850 E_angle = 3.5966 -E_dihed = 0.3326 E_impro = 0.0000 E_vdwl = 816.6881 -E_coul = 14575.7190 E_long = -19513.4806 Press = -152.8554 -Volume = 11016.4046 -SHAKE stats (type/ave/delta) on step 515000 - 2 1.08984 2.14495e-06 - 4 0.94486 0 - 5 0.999854 6.97235e-06 - 6 109.47 0.000655629 ----------------- Step 515000 ----- CPU = 1704.9587 (sec) ---------------- -TotEng = -3390.1742 KinEng = 631.0507 Temp = 291.3364 -PotEng = -4021.2248 E_bond = 0.7114 E_angle = 6.0247 -E_dihed = 0.2509 E_impro = 0.0000 E_vdwl = 790.3832 -E_coul = 14695.3747 E_long = -19513.9698 Press = 401.8575 -Volume = 10775.1615 -SHAKE stats (type/ave/delta) on step 520000 - 2 1.08996 7.65966e-07 - 4 0.944964 0 - 5 0.999962 3.87196e-06 - 6 109.47 0.000382465 ----------------- Step 520000 ----- CPU = 1720.0149 (sec) ---------------- -TotEng = -3295.4511 KinEng = 648.3426 Temp = 299.3195 -PotEng = -3943.7936 E_bond = 0.5606 E_angle = 4.3234 -E_dihed = 0.3534 E_impro = 0.0000 E_vdwl = 700.7675 -E_coul = 14861.4205 E_long = -19511.2189 Press = -974.9133 -Volume = 11153.4514 -SHAKE stats (type/ave/delta) on step 525000 - 2 1.08996 8.8107e-06 - 4 0.944967 0 - 5 0.999968 1.10566e-05 - 6 109.47 0.00107087 ----------------- Step 525000 ----- CPU = 1735.1910 (sec) ---------------- -TotEng = -3309.0919 KinEng = 645.2583 Temp = 297.8956 -PotEng = -3954.3502 E_bond = 0.2439 E_angle = 7.1710 -E_dihed = 1.3014 E_impro = 0.0000 E_vdwl = 777.9490 -E_coul = 14767.4205 E_long = -19508.4360 Press = 980.7227 -Volume = 10860.4086 -SHAKE stats (type/ave/delta) on step 530000 - 2 1.09001 9.42784e-07 - 4 0.945012 0 - 5 1.00001 3.86236e-06 - 6 109.47 0.000364723 ----------------- Step 530000 ----- CPU = 1751.6289 (sec) ---------------- -TotEng = -3352.2777 KinEng = 648.3296 Temp = 299.3135 -PotEng = -4000.6072 E_bond = 1.3671 E_angle = 4.2170 -E_dihed = 1.5189 E_impro = 0.0000 E_vdwl = 781.2956 -E_coul = 14722.9995 E_long = -19512.0053 Press = 345.4581 -Volume = 10859.6920 -SHAKE stats (type/ave/delta) on step 535000 - 2 1.09002 2.82223e-07 - 4 0.945013 0 - 5 1.00001 3.97869e-06 - 6 109.47 0.000386516 ----------------- Step 535000 ----- CPU = 1767.8528 (sec) ---------------- -TotEng = -3398.1619 KinEng = 649.1152 Temp = 299.6762 -PotEng = -4047.2772 E_bond = 0.7826 E_angle = 3.6564 -E_dihed = 0.6755 E_impro = 0.0000 E_vdwl = 811.7550 -E_coul = 14648.7207 E_long = -19512.8674 Press = 326.7612 -Volume = 11184.5862 -SHAKE stats (type/ave/delta) on step 540000 - 2 1.08991 1.15242e-06 - 4 0.944922 0 - 5 0.999917 5.98759e-06 - 6 109.47 0.000499452 ----------------- Step 540000 ----- CPU = 1783.5313 (sec) ---------------- -TotEng = -3360.6194 KinEng = 630.9125 Temp = 291.2726 -PotEng = -3991.5320 E_bond = 1.8303 E_angle = 2.6492 -E_dihed = 0.4112 E_impro = 0.0000 E_vdwl = 805.5291 -E_coul = 14707.0897 E_long = -19509.0414 Press = 748.8061 -Volume = 10944.3089 -SHAKE stats (type/ave/delta) on step 545000 - 2 1.09006 1.86512e-06 - 4 0.945051 0 - 5 1.00006 4.85584e-06 - 6 109.47 0.00074338 ----------------- Step 545000 ----- CPU = 1799.4880 (sec) ---------------- -TotEng = -3336.2359 KinEng = 626.9543 Temp = 289.4452 -PotEng = -3963.1902 E_bond = 0.6323 E_angle = 2.9862 -E_dihed = 0.3125 E_impro = 0.0000 E_vdwl = 750.7621 -E_coul = 14794.5179 E_long = -19512.4012 Press = -47.5376 -Volume = 11013.2068 -SHAKE stats (type/ave/delta) on step 550000 - 2 1.08994 2.18159e-06 - 4 0.944949 0 - 5 0.999947 6.26787e-06 - 6 109.47 0.000681568 ----------------- Step 550000 ----- CPU = 1815.5206 (sec) ---------------- -TotEng = -3322.2810 KinEng = 631.5810 Temp = 291.5812 -PotEng = -3953.8620 E_bond = 0.0753 E_angle = 4.9893 -E_dihed = 0.3731 E_impro = 0.0000 E_vdwl = 786.7230 -E_coul = 14763.7673 E_long = -19509.7899 Press = 11.2220 -Volume = 11294.6714 -SHAKE stats (type/ave/delta) on step 555000 - 2 1.09002 1.38027e-07 - 4 0.945015 1.66533e-15 - 5 1.00002 3.85442e-06 - 6 109.47 0.000347532 ----------------- Step 555000 ----- CPU = 1831.7423 (sec) ---------------- -TotEng = -3298.2016 KinEng = 679.4392 Temp = 313.6758 -PotEng = -3977.6408 E_bond = 0.7280 E_angle = 2.8456 -E_dihed = 0.6956 E_impro = 0.0000 E_vdwl = 723.8394 -E_coul = 14804.0404 E_long = -19509.7898 Press = -154.0221 -Volume = 10632.4726 -SHAKE stats (type/ave/delta) on step 560000 - 2 1.09006 8.63682e-08 - 4 0.945054 0 - 5 1.00006 3.72221e-06 - 6 109.47 0.000382442 ----------------- Step 560000 ----- CPU = 1847.9856 (sec) ---------------- -TotEng = -3388.8058 KinEng = 596.8976 Temp = 275.5690 -PotEng = -3985.7035 E_bond = 0.2378 E_angle = 3.3068 -E_dihed = 0.6182 E_impro = 0.0000 E_vdwl = 703.6019 -E_coul = 14816.6649 E_long = -19510.1331 Press = -1120.3412 -Volume = 10905.1748 -SHAKE stats (type/ave/delta) on step 565000 - 2 1.09007 9.01196e-07 - 4 0.945057 0 - 5 1.00006 5.6266e-06 - 6 109.47 0.000442345 ----------------- Step 565000 ----- CPU = 1864.2667 (sec) ---------------- -TotEng = -3293.1093 KinEng = 655.1954 Temp = 302.4832 -PotEng = -3948.3048 E_bond = 0.3335 E_angle = 5.0447 -E_dihed = 0.5775 E_impro = 0.0000 E_vdwl = 712.5188 -E_coul = 14845.5543 E_long = -19512.3335 Press = -1184.1331 -Volume = 11301.1493 -SHAKE stats (type/ave/delta) on step 570000 - 2 1.09 1.60328e-06 - 4 0.944999 0 - 5 0.999999 8.6465e-06 - 6 109.47 0.000854162 ----------------- Step 570000 ----- CPU = 1880.7251 (sec) ---------------- -TotEng = -3289.4864 KinEng = 682.0314 Temp = 314.8726 -PotEng = -3971.5177 E_bond = 0.5907 E_angle = 2.9297 -E_dihed = 0.4350 E_impro = 0.0000 E_vdwl = 755.1681 -E_coul = 14781.2548 E_long = -19511.8962 Press = 51.3913 -Volume = 11040.4377 -SHAKE stats (type/ave/delta) on step 575000 - 2 1.09009 1.67772e-06 - 4 0.945082 0 - 5 1.00009 4.23413e-06 - 6 109.47 0.000507334 ----------------- Step 575000 ----- CPU = 1897.0055 (sec) ---------------- -TotEng = -3390.8658 KinEng = 642.8947 Temp = 296.8044 -PotEng = -4033.7605 E_bond = 1.2138 E_angle = 5.8848 -E_dihed = 1.2302 E_impro = 0.0000 E_vdwl = 799.0931 -E_coul = 14669.1485 E_long = -19510.3309 Press = 757.0579 -Volume = 10739.2278 -SHAKE stats (type/ave/delta) on step 580000 - 2 1.09 1.15274e-06 - 4 0.945002 0 - 5 1 4.91842e-06 - 6 109.47 0.000440754 ----------------- Step 580000 ----- CPU = 1913.2326 (sec) ---------------- -TotEng = -3405.1464 KinEng = 636.1459 Temp = 293.6887 -PotEng = -4041.2923 E_bond = 0.5369 E_angle = 4.9860 -E_dihed = 0.6461 E_impro = 0.0000 E_vdwl = 730.4405 -E_coul = 14731.0256 E_long = -19508.9275 Press = -1425.2107 -Volume = 11149.4207 -SHAKE stats (type/ave/delta) on step 585000 - 2 1.09002 5.89092e-07 - 4 0.945018 0 - 5 1.00002 4.02459e-06 - 6 109.47 0.000404058 ----------------- Step 585000 ----- CPU = 1929.4653 (sec) ---------------- -TotEng = -3389.3734 KinEng = 606.3754 Temp = 279.9446 -PotEng = -3995.7488 E_bond = 0.2748 E_angle = 3.0965 -E_dihed = 1.5121 E_impro = 0.0000 E_vdwl = 786.6295 -E_coul = 14724.9535 E_long = -19512.2153 Press = 206.7507 -Volume = 11127.8278 -SHAKE stats (type/ave/delta) on step 590000 - 2 1.09012 1.16495e-06 - 4 0.945106 0 - 5 1.00011 7.42468e-06 - 6 109.47 0.00059536 ----------------- Step 590000 ----- CPU = 1945.6613 (sec) ---------------- -TotEng = -3308.5757 KinEng = 648.1827 Temp = 299.2457 -PotEng = -3956.7585 E_bond = 1.1371 E_angle = 5.2972 -E_dihed = 0.5491 E_impro = 0.0000 E_vdwl = 757.8299 -E_coul = 14790.4269 E_long = -19511.9987 Press = 72.5632 -Volume = 10906.5269 -SHAKE stats (type/ave/delta) on step 595000 - 2 1.08999 1.34276e-06 - 4 0.944994 0 - 5 0.999992 6.84692e-06 - 6 109.47 0.00070671 ----------------- Step 595000 ----- CPU = 1962.2652 (sec) ---------------- -TotEng = -3318.2997 KinEng = 642.6943 Temp = 296.7119 -PotEng = -3960.9940 E_bond = 0.7637 E_angle = 4.6222 -E_dihed = 0.7457 E_impro = 0.0000 E_vdwl = 756.2850 -E_coul = 14790.3605 E_long = -19513.7711 Press = -229.2713 -Volume = 11022.9089 -SHAKE stats (type/ave/delta) on step 600000 - 2 1.09001 5.4051e-07 - 4 0.945013 0 - 5 1.00001 4.84105e-06 - 6 109.47 0.000457057 ----------------- Step 600000 ----- CPU = 1978.8269 (sec) ---------------- -TotEng = -3381.8875 KinEng = 640.2967 Temp = 295.6050 -PotEng = -4022.1842 E_bond = 0.4901 E_angle = 4.8234 -E_dihed = 2.4721 E_impro = 0.0000 E_vdwl = 747.0620 -E_coul = 14733.1857 E_long = -19510.2175 Press = -804.8711 -Volume = 10994.4991 -SHAKE stats (type/ave/delta) on step 605000 - 2 1.08986 3.38982e-06 - 4 0.944874 0 - 5 0.999869 1.33411e-05 - 6 109.47 0.00131959 ----------------- Step 605000 ----- CPU = 1995.7078 (sec) ---------------- -TotEng = -3372.7448 KinEng = 645.1659 Temp = 297.8529 -PotEng = -4017.9107 E_bond = 0.1815 E_angle = 4.7835 -E_dihed = 0.1086 E_impro = 0.0000 E_vdwl = 720.0435 -E_coul = 14769.3520 E_long = -19512.3797 Press = -1125.4227 -Volume = 10975.7907 -SHAKE stats (type/ave/delta) on step 610000 - 2 1.08991 4.3544e-07 - 4 0.944922 0 - 5 0.999919 3.80426e-06 - 6 109.47 0.000365861 ----------------- Step 610000 ----- CPU = 2012.2162 (sec) ---------------- -TotEng = -3390.2963 KinEng = 657.4091 Temp = 303.5052 -PotEng = -4047.7055 E_bond = 1.0040 E_angle = 4.9449 -E_dihed = 0.3407 E_impro = 0.0000 E_vdwl = 770.6283 -E_coul = 14687.4417 E_long = -19512.0650 Press = -802.9389 -Volume = 11062.5388 -SHAKE stats (type/ave/delta) on step 615000 - 2 1.09006 1.00385e-06 - 4 0.945055 0 - 5 1.00006 5.11953e-06 - 6 109.47 0.000533167 ----------------- Step 615000 ----- CPU = 2028.7065 (sec) ---------------- -TotEng = -3331.3736 KinEng = 661.1101 Temp = 305.2139 -PotEng = -3992.4837 E_bond = 0.1516 E_angle = 7.6810 -E_dihed = 0.7704 E_impro = 0.0000 E_vdwl = 723.8838 -E_coul = 14789.1305 E_long = -19514.1010 Press = -1013.0399 -Volume = 10998.0283 -SHAKE stats (type/ave/delta) on step 620000 - 2 1.09004 8.02663e-07 - 4 0.945033 0 - 5 1.00004 4.96564e-06 - 6 109.47 0.00046422 ----------------- Step 620000 ----- CPU = 2045.1392 (sec) ---------------- -TotEng = -3359.2318 KinEng = 630.9976 Temp = 291.3119 -PotEng = -3990.2294 E_bond = 0.7151 E_angle = 3.0356 -E_dihed = 0.2656 E_impro = 0.0000 E_vdwl = 769.1653 -E_coul = 14748.8092 E_long = -19512.2202 Press = 215.9206 -Volume = 10866.0196 -SHAKE stats (type/ave/delta) on step 625000 - 2 1.09002 4.94435e-07 - 4 0.945021 0 - 5 1.00002 4.63035e-06 - 6 109.47 0.000465526 ----------------- Step 625000 ----- CPU = 2061.6134 (sec) ---------------- -TotEng = -3317.4193 KinEng = 670.7380 Temp = 309.6588 -PotEng = -3988.1573 E_bond = 0.8711 E_angle = 4.0669 -E_dihed = 0.7475 E_impro = 0.0000 E_vdwl = 752.9287 -E_coul = 14763.7218 E_long = -19510.4934 Press = 173.8376 -Volume = 10898.3183 -SHAKE stats (type/ave/delta) on step 630000 - 2 1.08998 5.88532e-07 - 4 0.944979 0 - 5 0.999979 4.42574e-06 - 6 109.47 0.000375057 ----------------- Step 630000 ----- CPU = 2076.8666 (sec) ---------------- -TotEng = -3331.8623 KinEng = 632.2787 Temp = 291.9033 -PotEng = -3964.1411 E_bond = 0.5095 E_angle = 3.2354 -E_dihed = 0.9793 E_impro = 0.0000 E_vdwl = 722.7219 -E_coul = 14817.6266 E_long = -19509.2137 Press = -743.3779 -Volume = 11034.5514 -SHAKE stats (type/ave/delta) on step 635000 - 2 1.09007 1.50891e-06 - 4 0.945062 0 - 5 1.00007 7.35374e-06 - 6 109.47 0.000639975 ----------------- Step 635000 ----- CPU = 2092.3229 (sec) ---------------- -TotEng = -3316.0062 KinEng = 658.6350 Temp = 304.0712 -PotEng = -3974.6412 E_bond = 0.0639 E_angle = 4.4499 -E_dihed = 0.0711 E_impro = 0.0000 E_vdwl = 737.3087 -E_coul = 14793.1050 E_long = -19509.6399 Press = -287.1022 -Volume = 10873.4225 -SHAKE stats (type/ave/delta) on step 640000 - 2 1.09014 1.05858e-06 - 4 0.945122 0 - 5 1.00013 4.55709e-06 - 6 109.47 0.000403816 ----------------- Step 640000 ----- CPU = 2107.5188 (sec) ---------------- -TotEng = -3279.7177 KinEng = 657.0528 Temp = 303.3407 -PotEng = -3936.7705 E_bond = 0.2133 E_angle = 4.3351 -E_dihed = 1.0277 E_impro = 0.0000 E_vdwl = 719.5524 -E_coul = 14850.4088 E_long = -19512.3079 Press = -640.5654 -Volume = 11023.2367 -SHAKE stats (type/ave/delta) on step 645000 - 2 1.08993 1.26886e-06 - 4 0.94494 0 - 5 0.99994 7.19256e-06 - 6 109.47 0.000609348 ----------------- Step 645000 ----- CPU = 2123.1100 (sec) ---------------- -TotEng = -3302.7110 KinEng = 682.8570 Temp = 315.2537 -PotEng = -3985.5679 E_bond = 0.0372 E_angle = 3.7804 -E_dihed = 0.1804 E_impro = 0.0000 E_vdwl = 735.7855 -E_coul = 14783.2915 E_long = -19508.6430 Press = -395.2596 -Volume = 10917.7972 -SHAKE stats (type/ave/delta) on step 650000 - 2 1.08993 4.47463e-06 - 4 0.944939 0 - 5 0.999935 8.46541e-06 - 6 109.47 0.00126777 ----------------- Step 650000 ----- CPU = 2138.9514 (sec) ---------------- -TotEng = -3391.2406 KinEng = 655.9161 Temp = 302.8159 -PotEng = -4047.1567 E_bond = 0.7349 E_angle = 3.5503 -E_dihed = 1.4355 E_impro = 0.0000 E_vdwl = 820.4389 -E_coul = 14639.0967 E_long = -19512.4130 Press = 936.1543 -Volume = 10833.9707 -SHAKE stats (type/ave/delta) on step 655000 - 2 1.08983 1.31745e-06 - 4 0.944851 0 - 5 0.999843 5.00301e-06 - 6 109.47 0.000401618 ----------------- Step 655000 ----- CPU = 2155.4704 (sec) ---------------- -TotEng = -3296.9343 KinEng = 692.4131 Temp = 319.6655 -PotEng = -3989.3474 E_bond = 0.6215 E_angle = 7.0148 -E_dihed = 0.9912 E_impro = 0.0000 E_vdwl = 734.5424 -E_coul = 14779.8423 E_long = -19512.3596 Press = -503.4820 -Volume = 10834.4589 -SHAKE stats (type/ave/delta) on step 660000 - 2 1.09 1.57144e-06 - 4 0.945002 0 - 5 1 1.01156e-05 - 6 109.47 0.000608034 ----------------- Step 660000 ----- CPU = 2172.2516 (sec) ---------------- -TotEng = -3368.0153 KinEng = 654.8490 Temp = 302.3233 -PotEng = -4022.8643 E_bond = 0.0440 E_angle = 5.3146 -E_dihed = 0.2416 E_impro = 0.0000 E_vdwl = 833.8730 -E_coul = 14648.3455 E_long = -19510.6829 Press = 607.4825 -Volume = 11229.7422 -SHAKE stats (type/ave/delta) on step 665000 - 2 1.08993 7.57358e-07 - 4 0.944943 0 - 5 0.999941 3.76452e-06 - 6 109.47 0.000372715 ----------------- Step 665000 ----- CPU = 2188.7037 (sec) ---------------- -TotEng = -3373.5224 KinEng = 642.4949 Temp = 296.6198 -PotEng = -4016.0173 E_bond = 0.1890 E_angle = 4.0993 -E_dihed = 0.9266 E_impro = 0.0000 E_vdwl = 772.2226 -E_coul = 14718.1981 E_long = -19511.6529 Press = -337.9830 -Volume = 11097.7491 -SHAKE stats (type/ave/delta) on step 670000 - 2 1.0899 2.64071e-06 - 4 0.944914 0 - 5 0.999909 6.2131e-06 - 6 109.47 0.000627937 ----------------- Step 670000 ----- CPU = 2205.2337 (sec) ---------------- -TotEng = -3319.0970 KinEng = 635.7548 Temp = 293.5081 -PotEng = -3954.8518 E_bond = 0.1762 E_angle = 5.1062 -E_dihed = 0.1371 E_impro = 0.0000 E_vdwl = 739.7343 -E_coul = 14813.8992 E_long = -19513.9048 Press = -430.7662 -Volume = 11007.3521 -SHAKE stats (type/ave/delta) on step 675000 - 2 1.09003 2.31699e-07 - 4 0.945023 0 - 5 1.00003 3.9079e-06 - 6 109.47 0.000361694 ----------------- Step 675000 ----- CPU = 2221.9780 (sec) ---------------- -TotEng = -3368.0673 KinEng = 649.9940 Temp = 300.0819 -PotEng = -4018.0613 E_bond = 1.3253 E_angle = 3.2472 -E_dihed = 0.2604 E_impro = 0.0000 E_vdwl = 769.8140 -E_coul = 14717.8217 E_long = -19510.5297 Press = -250.2360 -Volume = 10867.3897 -SHAKE stats (type/ave/delta) on step 680000 - 2 1.09 6.52624e-07 - 4 0.945001 0 - 5 1 3.73153e-06 - 6 109.47 0.000338212 ----------------- Step 680000 ----- CPU = 2238.4620 (sec) ---------------- -TotEng = -3337.1203 KinEng = 645.6969 Temp = 298.0981 -PotEng = -3982.8172 E_bond = 0.0021 E_angle = 4.7730 -E_dihed = 0.3170 E_impro = 0.0000 E_vdwl = 793.0648 -E_coul = 14728.1759 E_long = -19509.1500 Press = 714.8781 -Volume = 10889.8077 -SHAKE stats (type/ave/delta) on step 685000 - 2 1.08992 3.9449e-08 - 4 0.944928 0 - 5 0.999925 3.51801e-06 - 6 109.47 0.000347556 ----------------- Step 685000 ----- CPU = 2255.1813 (sec) ---------------- -TotEng = -3340.5763 KinEng = 646.7275 Temp = 298.5738 -PotEng = -3987.3037 E_bond = 0.3741 E_angle = 1.9598 -E_dihed = 0.0250 E_impro = 0.0000 E_vdwl = 763.9155 -E_coul = 14759.2495 E_long = -19512.8277 Press = 85.1101 -Volume = 10862.0226 -SHAKE stats (type/ave/delta) on step 690000 - 2 1.08997 1.41546e-06 - 4 0.944976 0 - 5 0.999977 1.07463e-05 - 6 109.47 0.000909326 ----------------- Step 690000 ----- CPU = 2271.7362 (sec) ---------------- -TotEng = -3328.2494 KinEng = 664.4115 Temp = 306.7380 -PotEng = -3992.6609 E_bond = 1.7411 E_angle = 2.6232 -E_dihed = 1.6178 E_impro = 0.0000 E_vdwl = 721.2357 -E_coul = 14793.4986 E_long = -19513.3773 Press = -821.6515 -Volume = 10974.5990 -SHAKE stats (type/ave/delta) on step 695000 - 2 1.09 9.41634e-07 - 4 0.944999 0 - 5 1 5.1528e-06 - 6 109.47 0.000515286 ----------------- Step 695000 ----- CPU = 2288.1674 (sec) ---------------- -TotEng = -3332.7387 KinEng = 642.3934 Temp = 296.5729 -PotEng = -3975.1321 E_bond = 0.0881 E_angle = 3.5054 -E_dihed = 1.5244 E_impro = 0.0000 E_vdwl = 718.9446 -E_coul = 14813.4511 E_long = -19512.6457 Press = -709.6340 -Volume = 11011.3306 -SHAKE stats (type/ave/delta) on step 700000 - 2 1.09001 1.6043e-06 - 4 0.945008 0 - 5 1.00001 1.47202e-05 - 6 109.47 0.00187717 ----------------- Step 700000 ----- CPU = 2304.5044 (sec) ---------------- -TotEng = -3299.4698 KinEng = 646.2787 Temp = 298.3666 -PotEng = -3945.7485 E_bond = 0.5926 E_angle = 2.1513 -E_dihed = 0.1965 E_impro = 0.0000 E_vdwl = 729.9609 -E_coul = 14833.7119 E_long = -19512.3617 Press = -447.2285 -Volume = 11092.6070 -SHAKE stats (type/ave/delta) on step 705000 - 2 1.09007 1.15759e-07 - 4 0.94506 0 - 5 1.00006 4.68331e-06 - 6 109.47 0.000395489 ----------------- Step 705000 ----- CPU = 2321.2460 (sec) ---------------- -TotEng = -3370.4289 KinEng = 656.0439 Temp = 302.8750 -PotEng = -4026.4728 E_bond = 0.7659 E_angle = 3.8427 -E_dihed = 0.7904 E_impro = 0.0000 E_vdwl = 793.8834 -E_coul = 14686.1890 E_long = -19511.9440 Press = 137.5538 -Volume = 10865.9034 -SHAKE stats (type/ave/delta) on step 710000 - 2 1.09005 9.08465e-07 - 4 0.945047 0 - 5 1.00005 4.5704e-06 - 6 109.47 0.000396592 ----------------- Step 710000 ----- CPU = 2337.8714 (sec) ---------------- -TotEng = -3364.0465 KinEng = 593.1120 Temp = 273.8213 -PotEng = -3957.1586 E_bond = 0.3551 E_angle = 2.5764 -E_dihed = 0.3287 E_impro = 0.0000 E_vdwl = 790.9759 -E_coul = 14761.9445 E_long = -19513.3392 Press = 264.0083 -Volume = 11203.0317 -SHAKE stats (type/ave/delta) on step 715000 - 2 1.08998 6.78621e-07 - 4 0.944978 0 - 5 0.999978 3.94602e-06 - 6 109.47 0.000414975 ----------------- Step 715000 ----- CPU = 2354.4214 (sec) ---------------- -TotEng = -3400.8998 KinEng = 624.4058 Temp = 288.2686 -PotEng = -4025.3056 E_bond = 0.5658 E_angle = 3.6743 -E_dihed = 1.0385 E_impro = 0.0000 E_vdwl = 764.8902 -E_coul = 14717.4841 E_long = -19512.9584 Press = -428.3133 -Volume = 10907.3571 -SHAKE stats (type/ave/delta) on step 720000 - 2 1.09001 1.51298e-06 - 4 0.945009 0 - 5 1.00001 7.22233e-06 - 6 109.47 0.000727019 ----------------- Step 720000 ----- CPU = 2371.1030 (sec) ---------------- -TotEng = -3384.5747 KinEng = 646.4758 Temp = 298.4577 -PotEng = -4031.0504 E_bond = 0.1498 E_angle = 5.0492 -E_dihed = 1.3531 E_impro = 0.0000 E_vdwl = 810.5526 -E_coul = 14664.3841 E_long = -19512.5393 Press = 913.4755 -Volume = 10729.0265 -SHAKE stats (type/ave/delta) on step 725000 - 2 1.09004 1.63793e-07 - 4 0.945033 0 - 5 1.00004 3.92376e-06 - 6 109.47 0.000382857 ----------------- Step 725000 ----- CPU = 2388.0104 (sec) ---------------- -TotEng = -3397.8623 KinEng = 659.0294 Temp = 304.2533 -PotEng = -4056.8917 E_bond = 0.1036 E_angle = 2.6418 -E_dihed = 0.3056 E_impro = 0.0000 E_vdwl = 856.2588 -E_coul = 14596.7363 E_long = -19512.9379 Press = 1250.8007 -Volume = 10933.7686 -SHAKE stats (type/ave/delta) on step 730000 - 2 1.09 6.87713e-08 - 4 0.944996 0 - 5 0.999996 3.37523e-06 - 6 109.47 0.000359369 ----------------- Step 730000 ----- CPU = 2404.5915 (sec) ---------------- -TotEng = -3268.8540 KinEng = 674.3295 Temp = 311.3169 -PotEng = -3943.1835 E_bond = 0.1443 E_angle = 3.2241 -E_dihed = 1.7509 E_impro = 0.0000 E_vdwl = 690.9829 -E_coul = 14873.0196 E_long = -19512.3053 Press = -962.8847 -Volume = 11128.5301 -SHAKE stats (type/ave/delta) on step 735000 - 2 1.09005 8.12586e-07 - 4 0.945048 0 - 5 1.00005 5.98904e-06 - 6 109.47 0.000677708 ----------------- Step 735000 ----- CPU = 2421.0725 (sec) ---------------- -TotEng = -3301.4787 KinEng = 659.7152 Temp = 304.5699 -PotEng = -3961.1939 E_bond = 0.8136 E_angle = 2.9836 -E_dihed = 0.6262 E_impro = 0.0000 E_vdwl = 774.3274 -E_coul = 14768.8976 E_long = -19508.8423 Press = 238.5646 -Volume = 11039.3417 -SHAKE stats (type/ave/delta) on step 740000 - 2 1.08995 1.1374e-06 - 4 0.944959 0 - 5 0.999957 7.40453e-06 - 6 109.47 0.000594286 ----------------- Step 740000 ----- CPU = 2437.7653 (sec) ---------------- -TotEng = -3303.5379 KinEng = 641.0251 Temp = 295.9412 -PotEng = -3944.5630 E_bond = 0.6875 E_angle = 4.9340 -E_dihed = 0.5018 E_impro = 0.0000 E_vdwl = 736.5085 -E_coul = 14824.4866 E_long = -19511.6815 Press = -746.2599 -Volume = 11369.9111 -SHAKE stats (type/ave/delta) on step 745000 - 2 1.08995 1.73178e-06 - 4 0.944954 0 - 5 0.999951 5.87327e-06 - 6 109.47 0.000580155 ----------------- Step 745000 ----- CPU = 2454.3847 (sec) ---------------- -TotEng = -3380.9943 KinEng = 648.6434 Temp = 299.4584 -PotEng = -4029.6376 E_bond = 0.5946 E_angle = 5.8289 -E_dihed = 0.8826 E_impro = 0.0000 E_vdwl = 792.8024 -E_coul = 14684.1589 E_long = -19513.9050 Press = 222.3009 -Volume = 10817.7974 -SHAKE stats (type/ave/delta) on step 750000 - 2 1.09001 1.35671e-06 - 4 0.945014 0 - 5 1.00001 8.03904e-06 - 6 109.47 0.000933044 ----------------- Step 750000 ----- CPU = 2471.0780 (sec) ---------------- -TotEng = -3316.5166 KinEng = 675.7358 Temp = 311.9661 -PotEng = -3992.2525 E_bond = 0.9607 E_angle = 2.4583 -E_dihed = 0.5990 E_impro = 0.0000 E_vdwl = 749.7112 -E_coul = 14766.8939 E_long = -19512.8755 Press = -466.6989 -Volume = 11034.6913 -SHAKE stats (type/ave/delta) on step 755000 - 2 1.09003 3.07666e-06 - 4 0.945026 0 - 5 1.00003 5.21931e-06 - 6 109.47 0.000465758 ----------------- Step 755000 ----- CPU = 2486.3569 (sec) ---------------- -TotEng = -3337.5102 KinEng = 690.7891 Temp = 318.9157 -PotEng = -4028.2993 E_bond = 0.4094 E_angle = 2.5615 -E_dihed = 0.2281 E_impro = 0.0000 E_vdwl = 828.7340 -E_coul = 14650.6008 E_long = -19510.8330 Press = 484.8669 -Volume = 11295.0763 -SHAKE stats (type/ave/delta) on step 760000 - 2 1.09003 1.48053e-06 - 4 0.945022 0 - 5 1.00002 1.0816e-05 - 6 109.47 0.000752112 ----------------- Step 760000 ----- CPU = 2501.5872 (sec) ---------------- -TotEng = -3427.8264 KinEng = 609.8720 Temp = 281.5588 -PotEng = -4037.6984 E_bond = 0.4534 E_angle = 2.5869 -E_dihed = 0.0999 E_impro = 0.0000 E_vdwl = 738.8067 -E_coul = 14733.5477 E_long = -19513.1930 Press = -749.8233 -Volume = 10996.5660 -SHAKE stats (type/ave/delta) on step 765000 - 2 1.0901 1.05674e-06 - 4 0.94509 0 - 5 1.0001 7.41385e-06 - 6 109.47 0.000573533 ----------------- Step 765000 ----- CPU = 2517.0341 (sec) ---------------- -TotEng = -3399.3032 KinEng = 625.3625 Temp = 288.7103 -PotEng = -4024.6657 E_bond = 0.1579 E_angle = 3.4720 -E_dihed = 1.1388 E_impro = 0.0000 E_vdwl = 761.6370 -E_coul = 14719.7538 E_long = -19510.8253 Press = -577.3093 -Volume = 11189.7670 -SHAKE stats (type/ave/delta) on step 770000 - 2 1.08998 9.65989e-07 - 4 0.944979 0 - 5 0.999978 5.46148e-06 - 6 109.47 0.000520313 ----------------- Step 770000 ----- CPU = 2532.3283 (sec) ---------------- -TotEng = -3303.0997 KinEng = 686.8938 Temp = 317.1174 -PotEng = -3989.9935 E_bond = 0.3176 E_angle = 6.0181 -E_dihed = 0.6440 E_impro = 0.0000 E_vdwl = 718.0080 -E_coul = 14797.8705 E_long = -19512.8518 Press = -592.1673 -Volume = 10786.0831 -SHAKE stats (type/ave/delta) on step 775000 - 2 1.08989 4.81468e-07 - 4 0.944905 0 - 5 0.999901 3.99088e-06 - 6 109.47 0.000378314 ----------------- Step 775000 ----- CPU = 2547.0687 (sec) ---------------- -TotEng = -3446.1204 KinEng = 627.2982 Temp = 289.6040 -PotEng = -4073.4187 E_bond = 0.0798 E_angle = 2.6781 -E_dihed = 0.8494 E_impro = 0.0000 E_vdwl = 788.5196 -E_coul = 14648.8185 E_long = -19514.3640 Press = 105.0855 -Volume = 10794.6966 -SHAKE stats (type/ave/delta) on step 780000 - 2 1.09005 5.50779e-07 - 4 0.945043 0 - 5 1.00005 5.61473e-06 - 6 109.47 0.000549909 ----------------- Step 780000 ----- CPU = 2563.2340 (sec) ---------------- -TotEng = -3329.4885 KinEng = 657.3955 Temp = 303.4990 -PotEng = -3986.8840 E_bond = 0.1514 E_angle = 6.2145 -E_dihed = 0.1097 E_impro = 0.0000 E_vdwl = 793.2367 -E_coul = 14726.5894 E_long = -19513.1858 Press = 231.4813 -Volume = 11193.7836 -SHAKE stats (type/ave/delta) on step 785000 - 2 1.08988 1.26505e-06 - 4 0.944899 0 - 5 0.999894 4.59534e-06 - 6 109.47 0.00044268 ----------------- Step 785000 ----- CPU = 2579.4477 (sec) ---------------- -TotEng = -3298.7965 KinEng = 658.2442 Temp = 303.8908 -PotEng = -3957.0407 E_bond = 0.0164 E_angle = 3.1728 -E_dihed = 0.6118 E_impro = 0.0000 E_vdwl = 777.9277 -E_coul = 14772.1874 E_long = -19510.9569 Press = 689.9447 -Volume = 10967.6021 -SHAKE stats (type/ave/delta) on step 790000 - 2 1.08999 3.31294e-07 - 4 0.944995 0 - 5 0.999995 4.17145e-06 - 6 109.47 0.000410847 ----------------- Step 790000 ----- CPU = 2596.4760 (sec) ---------------- -TotEng = -3364.7510 KinEng = 644.9928 Temp = 297.7730 -PotEng = -4009.7438 E_bond = 0.9704 E_angle = 3.4794 -E_dihed = 0.7273 E_impro = 0.0000 E_vdwl = 753.8344 -E_coul = 14740.5586 E_long = -19509.3138 Press = -347.6725 -Volume = 10854.6081 -SHAKE stats (type/ave/delta) on step 795000 - 2 1.08993 3.01532e-07 - 4 0.944941 0 - 5 0.999939 5.72528e-06 - 6 109.47 0.000471864 ----------------- Step 795000 ----- CPU = 2613.3136 (sec) ---------------- -TotEng = -3330.1584 KinEng = 651.5829 Temp = 300.8154 -PotEng = -3981.7412 E_bond = 0.3352 E_angle = 1.3391 -E_dihed = 0.2466 E_impro = 0.0000 E_vdwl = 736.2932 -E_coul = 14790.3160 E_long = -19510.2713 Press = -552.5015 -Volume = 11094.5246 -SHAKE stats (type/ave/delta) on step 800000 - 2 1.09014 1.28871e-06 - 4 0.945121 0 - 5 1.00013 5.46071e-06 - 6 109.47 0.000456658 ----------------- Step 800000 ----- CPU = 2630.0002 (sec) ---------------- -TotEng = -3343.4011 KinEng = 647.5960 Temp = 298.9748 -PotEng = -3990.9972 E_bond = 0.2231 E_angle = 1.8418 -E_dihed = 1.3925 E_impro = 0.0000 E_vdwl = 761.6570 -E_coul = 14752.5780 E_long = -19508.6896 Press = 194.6748 -Volume = 10658.7625 -SHAKE stats (type/ave/delta) on step 805000 - 2 1.08996 8.32091e-08 - 4 0.944965 0 - 5 0.999964 4.26077e-06 - 6 109.47 0.000356195 ----------------- Step 805000 ----- CPU = 2646.5180 (sec) ---------------- -TotEng = -3301.7761 KinEng = 653.3069 Temp = 301.6114 -PotEng = -3955.0830 E_bond = 1.0403 E_angle = 4.0260 -E_dihed = 0.4826 E_impro = 0.0000 E_vdwl = 739.2142 -E_coul = 14810.3421 E_long = -19510.1883 Press = -338.6480 -Volume = 11081.3224 -SHAKE stats (type/ave/delta) on step 810000 - 2 1.08992 7.9878e-07 - 4 0.944929 0 - 5 0.999925 5.73848e-06 - 6 109.47 0.000558535 ----------------- Step 810000 ----- CPU = 2663.2987 (sec) ---------------- -TotEng = -3325.1998 KinEng = 660.6689 Temp = 305.0102 -PotEng = -3985.8687 E_bond = 0.2097 E_angle = 3.9176 -E_dihed = 0.7014 E_impro = 0.0000 E_vdwl = 738.8092 -E_coul = 14783.4794 E_long = -19512.9859 Press = -123.0521 -Volume = 10888.6677 -SHAKE stats (type/ave/delta) on step 815000 - 2 1.09004 1.14559e-06 - 4 0.945034 0 - 5 1.00004 6.16133e-06 - 6 109.47 0.000537153 ----------------- Step 815000 ----- CPU = 2680.3205 (sec) ---------------- -TotEng = -3308.0094 KinEng = 654.8734 Temp = 302.3346 -PotEng = -3962.8827 E_bond = 0.9274 E_angle = 3.5432 -E_dihed = 1.1982 E_impro = 0.0000 E_vdwl = 757.4790 -E_coul = 14784.2952 E_long = -19510.3258 Press = 15.3616 -Volume = 11313.9846 -SHAKE stats (type/ave/delta) on step 820000 - 2 1.09 9.6519e-07 - 4 0.945003 0 - 5 1 9.39541e-06 - 6 109.47 0.000804458 ----------------- Step 820000 ----- CPU = 2696.9231 (sec) ---------------- -TotEng = -3381.4558 KinEng = 631.8358 Temp = 291.6988 -PotEng = -4013.2916 E_bond = 0.5561 E_angle = 2.9797 -E_dihed = 0.3120 E_impro = 0.0000 E_vdwl = 750.1410 -E_coul = 14746.5346 E_long = -19513.8150 Press = -731.1339 -Volume = 11112.6620 -SHAKE stats (type/ave/delta) on step 825000 - 2 1.08997 1.33259e-06 - 4 0.944974 0 - 5 0.999974 8.13997e-06 - 6 109.47 0.000635567 ----------------- Step 825000 ----- CPU = 2713.4546 (sec) ---------------- -TotEng = -3321.3911 KinEng = 637.8557 Temp = 294.4780 -PotEng = -3959.2468 E_bond = 1.5724 E_angle = 4.7031 -E_dihed = 1.8032 E_impro = 0.0000 E_vdwl = 786.5010 -E_coul = 14754.9369 E_long = -19508.7634 Press = 465.6949 -Volume = 10984.1727 -SHAKE stats (type/ave/delta) on step 830000 - 2 1.09004 8.25151e-07 - 4 0.945038 0 - 5 1.00004 5.08278e-06 - 6 109.47 0.000568101 ----------------- Step 830000 ----- CPU = 2729.7949 (sec) ---------------- -TotEng = -3381.8018 KinEng = 636.2063 Temp = 293.7166 -PotEng = -4018.0081 E_bond = 0.2614 E_angle = 2.8888 -E_dihed = 1.4160 E_impro = 0.0000 E_vdwl = 803.3265 -E_coul = 14686.6869 E_long = -19512.5876 Press = 280.2756 -Volume = 11077.8449 -SHAKE stats (type/ave/delta) on step 835000 - 2 1.09009 6.72695e-07 - 4 0.945075 0 - 5 1.00008 3.92523e-06 - 6 109.47 0.000389242 ----------------- Step 835000 ----- CPU = 2746.1420 (sec) ---------------- -TotEng = -3393.7217 KinEng = 607.9322 Temp = 280.6633 -PotEng = -4001.6539 E_bond = 0.1104 E_angle = 4.0519 -E_dihed = 0.5856 E_impro = 0.0000 E_vdwl = 777.3811 -E_coul = 14728.3093 E_long = -19512.0921 Press = -386.8175 -Volume = 11161.9530 -SHAKE stats (type/ave/delta) on step 840000 - 2 1.08996 6.37921e-07 - 4 0.944964 0 - 5 0.999963 6.14692e-06 - 6 109.47 0.000624342 ----------------- Step 840000 ----- CPU = 2762.5032 (sec) ---------------- -TotEng = -3323.6709 KinEng = 648.2519 Temp = 299.2776 -PotEng = -3971.9228 E_bond = 1.4477 E_angle = 4.2466 -E_dihed = 0.3156 E_impro = 0.0000 E_vdwl = 745.1425 -E_coul = 14786.9238 E_long = -19509.9990 Press = -341.3041 -Volume = 10931.9102 -SHAKE stats (type/ave/delta) on step 845000 - 2 1.09012 3.41314e-06 - 4 0.9451 0 - 5 1.00011 8.49163e-06 - 6 109.47 0.000991899 ----------------- Step 845000 ----- CPU = 2778.9334 (sec) ---------------- -TotEng = -3354.3761 KinEng = 670.6813 Temp = 309.6326 -PotEng = -4025.0574 E_bond = 0.0559 E_angle = 4.4902 -E_dihed = 1.5608 E_impro = 0.0000 E_vdwl = 771.0057 -E_coul = 14709.8358 E_long = -19512.0058 Press = -261.6454 -Volume = 10924.0603 -SHAKE stats (type/ave/delta) on step 850000 - 2 1.09002 1.87892e-06 - 4 0.945018 0 - 5 1.00002 6.5771e-06 - 6 109.47 0.000452768 ----------------- Step 850000 ----- CPU = 2795.1818 (sec) ---------------- -TotEng = -3300.8884 KinEng = 663.4141 Temp = 306.2776 -PotEng = -3964.3025 E_bond = 0.4602 E_angle = 6.4986 -E_dihed = 1.2331 E_impro = 0.0000 E_vdwl = 682.1820 -E_coul = 14855.4489 E_long = -19510.1253 Press = -1462.0800 -Volume = 11026.5530 -SHAKE stats (type/ave/delta) on step 855000 - 2 1.09014 3.91321e-07 - 4 0.945121 0 - 5 1.00013 3.77811e-06 - 6 109.47 0.000387475 ----------------- Step 855000 ----- CPU = 2811.8090 (sec) ---------------- -TotEng = -3374.0659 KinEng = 638.9958 Temp = 295.0044 -PotEng = -4013.0616 E_bond = 2.4529 E_angle = 3.1393 -E_dihed = 0.0974 E_impro = 0.0000 E_vdwl = 778.9816 -E_coul = 14714.1321 E_long = -19511.8650 Press = -492.6520 -Volume = 11116.6788 -SHAKE stats (type/ave/delta) on step 860000 - 2 1.09011 1.31253e-07 - 4 0.945097 0 - 5 1.0001 3.66662e-06 - 6 109.47 0.000364998 ----------------- Step 860000 ----- CPU = 2828.7827 (sec) ---------------- -TotEng = -3379.0430 KinEng = 653.8005 Temp = 301.8393 -PotEng = -4032.8435 E_bond = 0.2901 E_angle = 3.6302 -E_dihed = 0.6245 E_impro = 0.0000 E_vdwl = 756.2875 -E_coul = 14717.7243 E_long = -19511.4000 Press = -819.6541 -Volume = 11068.4446 -SHAKE stats (type/ave/delta) on step 865000 - 2 1.08998 2.61601e-06 - 4 0.944981 0 - 5 0.999986 1.78694e-05 - 6 109.47 0.0012249 ----------------- Step 865000 ----- CPU = 2845.5118 (sec) ---------------- -TotEng = -3328.0034 KinEng = 639.6009 Temp = 295.2838 -PotEng = -3967.6043 E_bond = 0.9916 E_angle = 2.5769 -E_dihed = 0.4350 E_impro = 0.0000 E_vdwl = 752.3117 -E_coul = 14785.8201 E_long = -19509.7397 Press = -196.0546 -Volume = 10868.7308 -SHAKE stats (type/ave/delta) on step 870000 - 2 1.09018 9.72272e-07 - 4 0.945155 0 - 5 1.00017 5.95727e-06 - 6 109.47 0.000553727 ----------------- Step 870000 ----- CPU = 2862.5706 (sec) ---------------- -TotEng = -3313.0121 KinEng = 662.4914 Temp = 305.8516 -PotEng = -3975.5035 E_bond = 1.2660 E_angle = 3.4546 -E_dihed = 2.2485 E_impro = 0.0000 E_vdwl = 737.1580 -E_coul = 14791.8299 E_long = -19511.4607 Press = -235.4781 -Volume = 11048.1079 -SHAKE stats (type/ave/delta) on step 875000 - 2 1.09005 4.24751e-07 - 4 0.94504 0 - 5 1.00004 4.51354e-06 - 6 109.47 0.000387749 ----------------- Step 875000 ----- CPU = 2879.6410 (sec) ---------------- -TotEng = -3381.2335 KinEng = 650.4381 Temp = 300.2869 -PotEng = -4031.6716 E_bond = 0.2032 E_angle = 4.3493 -E_dihed = 0.2037 E_impro = 0.0000 E_vdwl = 775.0705 -E_coul = 14700.3316 E_long = -19511.8300 Press = -63.4381 -Volume = 10922.3055 -SHAKE stats (type/ave/delta) on step 880000 - 2 1.09004 6.66402e-07 - 4 0.945037 0 - 5 1.00004 7.08637e-06 - 6 109.47 0.00061856 ----------------- Step 880000 ----- CPU = 2895.4930 (sec) ---------------- -TotEng = -3329.4865 KinEng = 657.0367 Temp = 303.3333 -PotEng = -3986.5232 E_bond = 0.0032 E_angle = 1.5068 -E_dihed = 0.7630 E_impro = 0.0000 E_vdwl = 778.2405 -E_coul = 14743.8030 E_long = -19510.8397 Press = 144.1842 -Volume = 10998.6463 -SHAKE stats (type/ave/delta) on step 885000 - 2 1.09003 6.07662e-06 - 4 0.945025 0 - 5 1.00003 2.14229e-05 - 6 109.47 0.00141326 ----------------- Step 885000 ----- CPU = 2911.2126 (sec) ---------------- -TotEng = -3343.4419 KinEng = 658.2462 Temp = 303.8917 -PotEng = -4001.6881 E_bond = 0.3037 E_angle = 2.6339 -E_dihed = 0.2485 E_impro = 0.0000 E_vdwl = 746.2407 -E_coul = 14758.9394 E_long = -19510.0544 Press = -236.6757 -Volume = 10787.0088 -SHAKE stats (type/ave/delta) on step 890000 - 2 1.09004 6.89178e-07 - 4 0.945037 0 - 5 1.00004 5.36652e-06 - 6 109.47 0.000437015 ----------------- Step 890000 ----- CPU = 2926.8391 (sec) ---------------- -TotEng = -3390.6461 KinEng = 654.4713 Temp = 302.1489 -PotEng = -4045.1174 E_bond = 0.4853 E_angle = 2.7868 -E_dihed = 0.6242 E_impro = 0.0000 E_vdwl = 781.2754 -E_coul = 14682.5046 E_long = -19512.7937 Press = 176.6224 -Volume = 10786.8344 -SHAKE stats (type/ave/delta) on step 895000 - 2 1.09009 1.20702e-06 - 4 0.94508 0 - 5 1.00009 5.8308e-06 - 6 109.47 0.000539271 ----------------- Step 895000 ----- CPU = 2942.5160 (sec) ---------------- -TotEng = -3359.8999 KinEng = 643.7465 Temp = 297.1976 -PotEng = -4003.6463 E_bond = 0.4729 E_angle = 5.7794 -E_dihed = 0.1750 E_impro = 0.0000 E_vdwl = 795.1252 -E_coul = 14705.4291 E_long = -19510.6280 Press = 589.1233 -Volume = 10822.4583 -SHAKE stats (type/ave/delta) on step 900000 - 2 1.08996 6.92541e-07 - 4 0.944969 0 - 5 0.999967 4.55819e-06 - 6 109.47 0.000448175 ----------------- Step 900000 ----- CPU = 2958.0015 (sec) ---------------- -TotEng = -3239.5736 KinEng = 659.5700 Temp = 304.5028 -PotEng = -3899.1436 E_bond = 1.3543 E_angle = 5.0846 -E_dihed = 0.4576 E_impro = 0.0000 E_vdwl = 683.6070 -E_coul = 14919.5089 E_long = -19509.1561 Press = -1380.9196 -Volume = 11245.8365 -SHAKE stats (type/ave/delta) on step 905000 - 2 1.09001 1.20467e-06 - 4 0.945006 0 - 5 1.00001 4.57933e-06 - 6 109.47 0.000463549 ----------------- Step 905000 ----- CPU = 2974.5149 (sec) ---------------- -TotEng = -3346.5911 KinEng = 667.4339 Temp = 308.1334 -PotEng = -4014.0250 E_bond = 0.0010 E_angle = 4.0854 -E_dihed = 0.9148 E_impro = 0.0000 E_vdwl = 759.0503 -E_coul = 14732.8539 E_long = -19510.9305 Press = -296.5650 -Volume = 10858.8362 -SHAKE stats (type/ave/delta) on step 910000 - 2 1.09001 3.15402e-06 - 4 0.945008 0 - 5 1.00001 9.67979e-06 - 6 109.47 0.00087448 ----------------- Step 910000 ----- CPU = 2991.2466 (sec) ---------------- -TotEng = -3324.9552 KinEng = 667.3666 Temp = 308.1023 -PotEng = -3992.3218 E_bond = 0.0666 E_angle = 3.8735 -E_dihed = 0.3661 E_impro = 0.0000 E_vdwl = 763.5794 -E_coul = 14750.7111 E_long = -19510.9184 Press = -17.0999 -Volume = 10885.1470 -SHAKE stats (type/ave/delta) on step 915000 - 2 1.09005 1.33545e-06 - 4 0.945042 0 - 5 1.00005 7.8457e-06 - 6 109.47 0.000671826 ----------------- Step 915000 ----- CPU = 3007.7583 (sec) ---------------- -TotEng = -3318.0832 KinEng = 671.7951 Temp = 310.1468 -PotEng = -3989.8783 E_bond = 0.1843 E_angle = 1.7379 -E_dihed = 0.5837 E_impro = 0.0000 E_vdwl = 792.3810 -E_coul = 14724.2670 E_long = -19509.0321 Press = 498.2176 -Volume = 11054.5685 -SHAKE stats (type/ave/delta) on step 920000 - 2 1.08996 1.30211e-06 - 4 0.944966 0 - 5 0.999965 5.48726e-06 - 6 109.47 0.000478001 ----------------- Step 920000 ----- CPU = 3024.4977 (sec) ---------------- -TotEng = -3294.0060 KinEng = 637.3581 Temp = 294.2483 -PotEng = -3931.3641 E_bond = 0.8568 E_angle = 5.5062 -E_dihed = 0.6436 E_impro = 0.0000 E_vdwl = 700.3101 -E_coul = 14873.8653 E_long = -19512.5461 Press = -1069.7110 -Volume = 11145.1478 -SHAKE stats (type/ave/delta) on step 925000 - 2 1.08995 9.62051e-07 - 4 0.944955 0 - 5 0.999953 5.408e-06 - 6 109.47 0.000448488 ----------------- Step 925000 ----- CPU = 3041.1045 (sec) ---------------- -TotEng = -3394.5181 KinEng = 656.0685 Temp = 302.8863 -PotEng = -4050.5866 E_bond = 1.3402 E_angle = 4.0531 -E_dihed = 0.3941 E_impro = 0.0000 E_vdwl = 735.8985 -E_coul = 14719.3163 E_long = -19511.5888 Press = -1024.6744 -Volume = 10975.0798 -SHAKE stats (type/ave/delta) on step 930000 - 2 1.08999 6.35903e-06 - 4 0.944988 0 - 5 0.999989 1.02991e-05 - 6 109.47 0.00134573 ----------------- Step 930000 ----- CPU = 3057.6001 (sec) ---------------- -TotEng = -3363.4796 KinEng = 664.3469 Temp = 306.7082 -PotEng = -4027.8265 E_bond = 1.0543 E_angle = 2.5532 -E_dihed = 1.1893 E_impro = 0.0000 E_vdwl = 787.2449 -E_coul = 14692.6859 E_long = -19512.5541 Press = 119.8746 -Volume = 10965.2734 -SHAKE stats (type/ave/delta) on step 935000 - 2 1.09009 3.05308e-06 - 4 0.945075 0 - 5 1.00008 6.02111e-06 - 6 109.47 0.000560746 ----------------- Step 935000 ----- CPU = 3074.1159 (sec) ---------------- -TotEng = -3352.6394 KinEng = 652.8304 Temp = 301.3914 -PotEng = -4005.4698 E_bond = 0.5567 E_angle = 3.4195 -E_dihed = 0.2133 E_impro = 0.0000 E_vdwl = 802.1003 -E_coul = 14698.4079 E_long = -19510.1675 Press = 730.6445 -Volume = 11000.7196 -SHAKE stats (type/ave/delta) on step 940000 - 2 1.09013 5.63319e-07 - 4 0.945111 0 - 5 1.00012 4.25133e-06 - 6 109.47 0.000385104 ----------------- Step 940000 ----- CPU = 3090.4051 (sec) ---------------- -TotEng = -3329.0387 KinEng = 638.5600 Temp = 294.8032 -PotEng = -3967.5987 E_bond = 0.7614 E_angle = 2.1450 -E_dihed = 1.6383 E_impro = 0.0000 E_vdwl = 793.4990 -E_coul = 14747.9064 E_long = -19513.5486 Press = 624.1066 -Volume = 10957.7794 -SHAKE stats (type/ave/delta) on step 945000 - 2 1.08991 5.51751e-06 - 4 0.944923 0 - 5 0.999916 1.1235e-05 - 6 109.47 0.000974432 ----------------- Step 945000 ----- CPU = 3106.9718 (sec) ---------------- -TotEng = -3309.8402 KinEng = 656.1259 Temp = 302.9128 -PotEng = -3965.9661 E_bond = 0.1849 E_angle = 4.3097 -E_dihed = 0.3007 E_impro = 0.0000 E_vdwl = 759.3747 -E_coul = 14779.7193 E_long = -19509.8553 Press = 364.2006 -Volume = 10793.0768 -SHAKE stats (type/ave/delta) on step 950000 - 2 1.08998 3.61363e-07 - 4 0.944986 0 - 5 0.999987 1.05739e-05 - 6 109.47 0.000989447 ----------------- Step 950000 ----- CPU = 3123.4558 (sec) ---------------- -TotEng = -3351.2767 KinEng = 655.8142 Temp = 302.7689 -PotEng = -4007.0910 E_bond = 0.2082 E_angle = 3.9011 -E_dihed = 0.2295 E_impro = 0.0000 E_vdwl = 770.6484 -E_coul = 14729.6274 E_long = -19511.7056 Press = -358.4941 -Volume = 11162.4856 -SHAKE stats (type/ave/delta) on step 955000 - 2 1.09007 4.42654e-07 - 4 0.945063 0 - 5 1.00007 4.20563e-06 - 6 109.47 0.000380381 ----------------- Step 955000 ----- CPU = 3139.9133 (sec) ---------------- -TotEng = -3362.7681 KinEng = 664.9850 Temp = 307.0028 -PotEng = -4027.7531 E_bond = 0.5640 E_angle = 4.3209 -E_dihed = 2.1196 E_impro = 0.0000 E_vdwl = 743.3462 -E_coul = 14733.4064 E_long = -19511.5101 Press = -756.3689 -Volume = 11054.3217 -SHAKE stats (type/ave/delta) on step 960000 - 2 1.09017 6.31934e-06 - 4 0.945144 0 - 5 1.00015 1.22543e-05 - 6 109.47 0.000863707 ----------------- Step 960000 ----- CPU = 3156.4369 (sec) ---------------- -TotEng = -3340.1483 KinEng = 653.2364 Temp = 301.5788 -PotEng = -3993.3848 E_bond = 0.8700 E_angle = 3.5836 -E_dihed = 1.3487 E_impro = 0.0000 E_vdwl = 773.0632 -E_coul = 14740.3944 E_long = -19512.6447 Press = 291.7607 -Volume = 10798.1674 -SHAKE stats (type/ave/delta) on step 965000 - 2 1.09002 1.35616e-06 - 4 0.945017 0 - 5 1.00002 8.00784e-06 - 6 109.47 0.00079341 ----------------- Step 965000 ----- CPU = 3172.8276 (sec) ---------------- -TotEng = -3352.0316 KinEng = 644.8462 Temp = 297.7053 -PotEng = -3996.8777 E_bond = 1.0588 E_angle = 3.7404 -E_dihed = 0.2386 E_impro = 0.0000 E_vdwl = 787.0244 -E_coul = 14721.4909 E_long = -19510.4309 Press = 347.4004 -Volume = 11116.1567 -SHAKE stats (type/ave/delta) on step 970000 - 2 1.08987 2.27803e-06 - 4 0.944884 0 - 5 0.999878 7.15192e-06 - 6 109.47 0.000604062 ----------------- Step 970000 ----- CPU = 3189.8481 (sec) ---------------- -TotEng = -3370.5410 KinEng = 652.9396 Temp = 301.4418 -PotEng = -4023.4806 E_bond = 0.8018 E_angle = 3.9432 -E_dihed = 1.4638 E_impro = 0.0000 E_vdwl = 800.7589 -E_coul = 14681.3066 E_long = -19511.7549 Press = 198.2128 -Volume = 11061.7005 -SHAKE stats (type/ave/delta) on step 975000 - 2 1.09004 2.29205e-06 - 4 0.945036 0 - 5 1.00004 6.24793e-06 - 6 109.47 0.000625121 ----------------- Step 975000 ----- CPU = 3206.6155 (sec) ---------------- -TotEng = -3424.1536 KinEng = 636.2088 Temp = 293.7177 -PotEng = -4060.3624 E_bond = 0.6497 E_angle = 3.0695 -E_dihed = 1.2150 E_impro = 0.0000 E_vdwl = 813.6467 -E_coul = 14632.2815 E_long = -19511.2248 Press = 140.5843 -Volume = 11004.0436 -SHAKE stats (type/ave/delta) on step 980000 - 2 1.08993 3.67059e-07 - 4 0.944937 0 - 5 0.999934 4.56506e-06 - 6 109.47 0.000415944 ----------------- Step 980000 ----- CPU = 3223.2597 (sec) ---------------- -TotEng = -3364.6904 KinEng = 652.3340 Temp = 301.1622 -PotEng = -4017.0244 E_bond = 2.4155 E_angle = 6.7744 -E_dihed = 0.7526 E_impro = 0.0000 E_vdwl = 769.8230 -E_coul = 14716.1565 E_long = -19512.9465 Press = -166.0083 -Volume = 10982.1944 -SHAKE stats (type/ave/delta) on step 985000 - 2 1.09 1.68639e-06 - 4 0.945 0 - 5 1 6.01847e-06 - 6 109.47 0.000452902 ----------------- Step 985000 ----- CPU = 3240.0440 (sec) ---------------- -TotEng = -3365.1046 KinEng = 662.5096 Temp = 305.8600 -PotEng = -4027.6142 E_bond = 0.0640 E_angle = 4.8491 -E_dihed = 0.2100 E_impro = 0.0000 E_vdwl = 804.1532 -E_coul = 14672.4012 E_long = -19509.2917 Press = 717.2987 -Volume = 10765.8438 -SHAKE stats (type/ave/delta) on step 990000 - 2 1.09004 1.77432e-06 - 4 0.945039 0 - 5 1.00004 6.79276e-06 - 6 109.47 0.000592054 ----------------- Step 990000 ----- CPU = 3256.4894 (sec) ---------------- -TotEng = -3294.5564 KinEng = 659.7627 Temp = 304.5918 -PotEng = -3954.3191 E_bond = 0.5266 E_angle = 9.8801 -E_dihed = 0.1395 E_impro = 0.0000 E_vdwl = 738.7344 -E_coul = 14806.1865 E_long = -19509.7862 Press = -98.3892 -Volume = 10852.6056 -SHAKE stats (type/ave/delta) on step 995000 - 2 1.09018 1.00763e-06 - 4 0.945153 0 - 5 1.00016 7.08303e-06 - 6 109.47 0.00063335 ----------------- Step 995000 ----- CPU = 3272.9316 (sec) ---------------- -TotEng = -3346.0623 KinEng = 664.6994 Temp = 306.8709 -PotEng = -4010.7617 E_bond = 0.1569 E_angle = 6.2747 -E_dihed = 1.0554 E_impro = 0.0000 E_vdwl = 768.9541 -E_coul = 14727.3294 E_long = -19514.5321 Press = -68.1230 -Volume = 10937.1449 -SHAKE stats (type/ave/delta) on step 1000000 - 2 1.0899 1.06987e-06 - 4 0.944908 0 - 5 0.999905 6.50027e-06 - 6 109.47 0.000567866 ----------------- Step 1000000 ----- CPU = 3289.4245 (sec) ---------------- -TotEng = -3335.9345 KinEng = 670.0452 Temp = 309.3389 -PotEng = -4005.9797 E_bond = 0.7607 E_angle = 6.9787 -E_dihed = 0.4365 E_impro = 0.0000 E_vdwl = 740.0505 -E_coul = 14758.8310 E_long = -19513.0371 Press = -864.8037 -Volume = 11030.5007 -SHAKE stats (type/ave/delta) on step 1005000 - 2 1.09 1.96515e-06 - 4 0.945001 0 - 5 1 7.21264e-06 - 6 109.47 0.000839253 ----------------- Step 1005000 ----- CPU = 3305.0123 (sec) ---------------- -TotEng = -3405.6036 KinEng = 626.4152 Temp = 289.1963 -PotEng = -4032.0189 E_bond = 2.3026 E_angle = 6.6380 -E_dihed = 1.3000 E_impro = 0.0000 E_vdwl = 795.7986 -E_coul = 14672.2611 E_long = -19510.3192 Press = -207.0952 -Volume = 10974.0796 -SHAKE stats (type/ave/delta) on step 1010000 - 2 1.08992 2.30232e-07 - 4 0.944928 0 - 5 0.999925 3.49164e-06 - 6 109.47 0.000375796 ----------------- Step 1010000 ----- CPU = 3320.4594 (sec) ---------------- -TotEng = -3392.8127 KinEng = 651.9684 Temp = 300.9934 -PotEng = -4044.7811 E_bond = 0.7304 E_angle = 3.7503 -E_dihed = 1.0138 E_impro = 0.0000 E_vdwl = 812.3095 -E_coul = 14650.4680 E_long = -19513.0532 Press = 523.0659 -Volume = 10945.1316 -SHAKE stats (type/ave/delta) on step 1015000 - 2 1.09008 5.32276e-07 - 4 0.945072 0 - 5 1.00008 4.35967e-06 - 6 109.47 0.000436439 ----------------- Step 1015000 ----- CPU = 3335.9084 (sec) ---------------- -TotEng = -3360.9202 KinEng = 663.7846 Temp = 306.4486 -PotEng = -4024.7048 E_bond = 0.0446 E_angle = 5.2158 -E_dihed = 0.3144 E_impro = 0.0000 E_vdwl = 763.6391 -E_coul = 14715.5888 E_long = -19509.5075 Press = -574.3922 -Volume = 11146.0095 -SHAKE stats (type/ave/delta) on step 1020000 - 2 1.09007 1.99796e-07 - 4 0.945063 0 - 5 1.00007 4.21883e-06 - 6 109.47 0.000365174 ----------------- Step 1020000 ----- CPU = 3351.1539 (sec) ---------------- -TotEng = -3350.5375 KinEng = 662.9614 Temp = 306.0685 -PotEng = -4013.4988 E_bond = 0.5463 E_angle = 6.3435 -E_dihed = 0.1099 E_impro = 0.0000 E_vdwl = 731.6794 -E_coul = 14758.8129 E_long = -19510.9908 Press = -734.9811 -Volume = 10855.2749 -SHAKE stats (type/ave/delta) on step 1025000 - 2 1.09005 2.31076e-07 - 4 0.945044 0 - 5 1.00005 3.80861e-06 - 6 109.47 0.000393231 ----------------- Step 1025000 ----- CPU = 3366.1928 (sec) ---------------- -TotEng = -3395.3307 KinEng = 628.6265 Temp = 290.2172 -PotEng = -4023.9572 E_bond = 0.7472 E_angle = 4.9851 -E_dihed = 0.4958 E_impro = 0.0000 E_vdwl = 786.7499 -E_coul = 14697.2491 E_long = -19514.1843 Press = -10.5951 -Volume = 10927.9264 -SHAKE stats (type/ave/delta) on step 1030000 - 2 1.08987 2.42999e-06 - 4 0.944886 0 - 5 0.99988 9.00768e-06 - 6 109.47 0.000771016 ----------------- Step 1030000 ----- CPU = 3382.4256 (sec) ---------------- -TotEng = -3385.1096 KinEng = 634.9682 Temp = 293.1450 -PotEng = -4020.0778 E_bond = 4.0160 E_angle = 3.7214 -E_dihed = 0.3793 E_impro = 0.0000 E_vdwl = 808.5473 -E_coul = 14674.9403 E_long = -19511.6820 Press = 874.8254 -Volume = 10827.0301 -SHAKE stats (type/ave/delta) on step 1035000 - 2 1.08997 1.5781e-07 - 4 0.944977 0 - 5 0.999977 3.45976e-06 - 6 109.47 0.000379373 ----------------- Step 1035000 ----- CPU = 3398.9136 (sec) ---------------- -TotEng = -3370.4042 KinEng = 637.6589 Temp = 294.3872 -PotEng = -4008.0630 E_bond = 0.0328 E_angle = 4.9668 -E_dihed = 1.1785 E_impro = 0.0000 E_vdwl = 811.8652 -E_coul = 14687.1655 E_long = -19513.2720 Press = 825.7880 -Volume = 10991.5196 -SHAKE stats (type/ave/delta) on step 1040000 - 2 1.08997 1.60545e-06 - 4 0.94497 0 - 5 0.999969 8.94629e-06 - 6 109.47 0.000773668 ----------------- Step 1040000 ----- CPU = 3415.2920 (sec) ---------------- -TotEng = -3273.3047 KinEng = 651.1038 Temp = 300.5943 -PotEng = -3924.4085 E_bond = 0.5453 E_angle = 4.5052 -E_dihed = 0.5444 E_impro = 0.0000 E_vdwl = 749.6801 -E_coul = 14833.3043 E_long = -19512.9878 Press = 297.9410 -Volume = 10906.3162 -SHAKE stats (type/ave/delta) on step 1045000 - 2 1.09001 2.19349e-06 - 4 0.945008 0 - 5 1.00001 7.50987e-06 - 6 109.47 0.000579381 ----------------- Step 1045000 ----- CPU = 3431.5607 (sec) ---------------- -TotEng = -3384.9927 KinEng = 668.3864 Temp = 308.5731 -PotEng = -4053.3791 E_bond = 0.1935 E_angle = 4.7901 -E_dihed = 0.4507 E_impro = 0.0000 E_vdwl = 808.6593 -E_coul = 14644.8784 E_long = -19512.3511 Press = 567.8995 -Volume = 10785.0702 -SHAKE stats (type/ave/delta) on step 1050000 - 2 1.08994 4.58257e-07 - 4 0.944945 0 - 5 0.999943 4.57333e-06 - 6 109.47 0.000389319 ----------------- Step 1050000 ----- CPU = 3447.9339 (sec) ---------------- -TotEng = -3290.7460 KinEng = 668.7356 Temp = 308.7343 -PotEng = -3959.4816 E_bond = 0.0012 E_angle = 4.7030 -E_dihed = 1.6461 E_impro = 0.0000 E_vdwl = 756.1983 -E_coul = 14789.1549 E_long = -19511.1851 Press = 369.2330 -Volume = 10841.7662 -SHAKE stats (type/ave/delta) on step 1055000 - 2 1.09002 1.4991e-06 - 4 0.945018 0 - 5 1.00002 1.4464e-05 - 6 109.47 0.000959715 ----------------- Step 1055000 ----- CPU = 3464.2016 (sec) ---------------- -TotEng = -3404.7707 KinEng = 605.0359 Temp = 279.3261 -PotEng = -4009.8066 E_bond = 1.6947 E_angle = 3.4620 -E_dihed = 2.1345 E_impro = 0.0000 E_vdwl = 715.0401 -E_coul = 14779.8242 E_long = -19511.9621 Press = -1290.5563 -Volume = 11092.7701 -SHAKE stats (type/ave/delta) on step 1060000 - 2 1.09005 4.12738e-06 - 4 0.945045 0 - 5 1.00005 1.21373e-05 - 6 109.47 0.00098713 ----------------- Step 1060000 ----- CPU = 3480.6139 (sec) ---------------- -TotEng = -3329.1773 KinEng = 677.6316 Temp = 312.8413 -PotEng = -4006.8089 E_bond = 0.3649 E_angle = 2.1006 -E_dihed = 1.2618 E_impro = 0.0000 E_vdwl = 725.8102 -E_coul = 14773.6722 E_long = -19510.0186 Press = -906.7476 -Volume = 11011.4284 -SHAKE stats (type/ave/delta) on step 1065000 - 2 1.09006 1.03187e-06 - 4 0.945048 0 - 5 1.00005 3.31028e-06 - 6 109.47 0.000355844 ----------------- Step 1065000 ----- CPU = 3497.2158 (sec) ---------------- -TotEng = -3292.6828 KinEng = 650.6679 Temp = 300.3930 -PotEng = -3943.3507 E_bond = 0.4625 E_angle = 4.2768 -E_dihed = 0.8814 E_impro = 0.0000 E_vdwl = 716.3830 -E_coul = 14846.3369 E_long = -19511.6912 Press = -853.1994 -Volume = 11202.1432 -SHAKE stats (type/ave/delta) on step 1070000 - 2 1.09003 3.37427e-06 - 4 0.945024 0 - 5 1.00003 7.6831e-06 - 6 109.47 0.000731212 ----------------- Step 1070000 ----- CPU = 3513.8979 (sec) ---------------- -TotEng = -3319.7073 KinEng = 668.9811 Temp = 308.8476 -PotEng = -3988.6884 E_bond = 1.9548 E_angle = 2.7634 -E_dihed = 0.1550 E_impro = 0.0000 E_vdwl = 733.9441 -E_coul = 14783.3397 E_long = -19510.8454 Press = -1187.6705 -Volume = 11383.7823 -SHAKE stats (type/ave/delta) on step 1075000 - 2 1.09006 1.07642e-06 - 4 0.945051 0 - 5 1.00006 8.48088e-06 - 6 109.47 0.000714341 ----------------- Step 1075000 ----- CPU = 3530.5444 (sec) ---------------- -TotEng = -3348.8589 KinEng = 638.1409 Temp = 294.6097 -PotEng = -3986.9998 E_bond = 2.0618 E_angle = 3.2974 -E_dihed = 1.1527 E_impro = 0.0000 E_vdwl = 803.1858 -E_coul = 14715.3468 E_long = -19512.0444 Press = 1470.7082 -Volume = 10618.7968 -SHAKE stats (type/ave/delta) on step 1080000 - 2 1.0899 6.19231e-07 - 4 0.944915 0 - 5 0.999911 5.20514e-06 - 6 109.47 0.000425038 ----------------- Step 1080000 ----- CPU = 3547.3426 (sec) ---------------- -TotEng = -3401.3303 KinEng = 620.9604 Temp = 286.6780 -PotEng = -4022.2907 E_bond = 1.1706 E_angle = 2.9925 -E_dihed = 0.7511 E_impro = 0.0000 E_vdwl = 795.6886 -E_coul = 14690.2436 E_long = -19513.1370 Press = 105.1777 -Volume = 10996.2246 -SHAKE stats (type/ave/delta) on step 1085000 - 2 1.09004 3.33896e-07 - 4 0.945038 0 - 5 1.00004 5.11649e-06 - 6 109.47 0.000400455 ----------------- Step 1085000 ----- CPU = 3564.1347 (sec) ---------------- -TotEng = -3335.0161 KinEng = 666.3077 Temp = 307.6135 -PotEng = -4001.3239 E_bond = 0.3554 E_angle = 4.0872 -E_dihed = 1.3659 E_impro = 0.0000 E_vdwl = 812.2099 -E_coul = 14692.6965 E_long = -19512.0389 Press = 1247.2647 -Volume = 10769.9253 -SHAKE stats (type/ave/delta) on step 1090000 - 2 1.08987 1.09507e-06 - 4 0.94489 0 - 5 0.999884 7.73473e-06 - 6 109.47 0.000528111 ----------------- Step 1090000 ----- CPU = 3580.7979 (sec) ---------------- -TotEng = -3331.5335 KinEng = 651.2197 Temp = 300.6478 -PotEng = -3982.7532 E_bond = 0.0576 E_angle = 7.6170 -E_dihed = 0.0793 E_impro = 0.0000 E_vdwl = 784.1530 -E_coul = 14738.3369 E_long = -19512.9970 Press = 882.2250 -Volume = 10737.9327 -SHAKE stats (type/ave/delta) on step 1095000 - 2 1.08998 1.93255e-07 - 4 0.944984 0 - 5 0.999984 4.84094e-06 - 6 109.47 0.000366625 ----------------- Step 1095000 ----- CPU = 3597.3515 (sec) ---------------- -TotEng = -3364.2957 KinEng = 627.1892 Temp = 289.5536 -PotEng = -3991.4848 E_bond = 0.0046 E_angle = 4.8962 -E_dihed = 0.2278 E_impro = 0.0000 E_vdwl = 709.5685 -E_coul = 14805.4921 E_long = -19511.6740 Press = -1181.7805 -Volume = 11016.1607 -SHAKE stats (type/ave/delta) on step 1100000 - 2 1.09 4.43377e-07 - 4 0.944999 0 - 5 1 4.89195e-06 - 6 109.47 0.000452464 ----------------- Step 1100000 ----- CPU = 3613.9708 (sec) ---------------- -TotEng = -3348.3353 KinEng = 669.7173 Temp = 309.1875 -PotEng = -4018.0526 E_bond = 0.1335 E_angle = 4.0270 -E_dihed = 1.3650 E_impro = 0.0000 E_vdwl = 862.9679 -E_coul = 14622.5341 E_long = -19509.0801 Press = 2033.3815 -Volume = 10776.6881 -SHAKE stats (type/ave/delta) on step 1105000 - 2 1.08995 1.79439e-07 - 4 0.944955 0 - 5 0.999954 3.76963e-06 - 6 109.47 0.000369681 ----------------- Step 1105000 ----- CPU = 3630.6393 (sec) ---------------- -TotEng = -3369.9315 KinEng = 638.0375 Temp = 294.5620 -PotEng = -4007.9690 E_bond = 0.9001 E_angle = 2.9934 -E_dihed = 1.7704 E_impro = 0.0000 E_vdwl = 777.1987 -E_coul = 14719.4595 E_long = -19510.2910 Press = -26.5930 -Volume = 10954.1201 -SHAKE stats (type/ave/delta) on step 1110000 - 2 1.08991 1.66546e-06 - 4 0.944924 0 - 5 0.99992 7.54965e-06 - 6 109.47 0.00113139 ----------------- Step 1110000 ----- CPU = 3647.3197 (sec) ---------------- -TotEng = -3368.1646 KinEng = 642.9638 Temp = 296.8363 -PotEng = -4011.1284 E_bond = 0.2098 E_angle = 3.3205 -E_dihed = 0.0687 E_impro = 0.0000 E_vdwl = 813.6299 -E_coul = 14684.9848 E_long = -19513.3421 Press = 931.7420 -Volume = 10917.7804 -SHAKE stats (type/ave/delta) on step 1115000 - 2 1.08995 4.6271e-07 - 4 0.944957 0 - 5 0.999956 3.65242e-06 - 6 109.47 0.000342351 ----------------- Step 1115000 ----- CPU = 3664.3111 (sec) ---------------- -TotEng = -3288.3560 KinEng = 693.0133 Temp = 319.9426 -PotEng = -3981.3693 E_bond = 1.6834 E_angle = 3.2836 -E_dihed = 0.5437 E_impro = 0.0000 E_vdwl = 778.0980 -E_coul = 14745.3961 E_long = -19510.3742 Press = 406.3824 -Volume = 10990.9635 -SHAKE stats (type/ave/delta) on step 1120000 - 2 1.08989 3.1009e-06 - 4 0.944904 0 - 5 0.999899 6.58029e-06 - 6 109.47 0.000524954 ----------------- Step 1120000 ----- CPU = 3681.1104 (sec) ---------------- -TotEng = -3333.3587 KinEng = 644.3053 Temp = 297.4556 -PotEng = -3977.6640 E_bond = 0.6004 E_angle = 3.2146 -E_dihed = 0.8077 E_impro = 0.0000 E_vdwl = 733.2917 -E_coul = 14797.7046 E_long = -19513.2830 Press = -623.4898 -Volume = 11089.1623 -SHAKE stats (type/ave/delta) on step 1125000 - 2 1.08997 7.76801e-07 - 4 0.944976 0 - 5 0.999975 5.2992e-06 - 6 109.47 0.000779213 ----------------- Step 1125000 ----- CPU = 3698.0898 (sec) ---------------- -TotEng = -3345.5193 KinEng = 647.6602 Temp = 299.0044 -PotEng = -3993.1794 E_bond = 0.2498 E_angle = 3.7415 -E_dihed = 0.2248 E_impro = 0.0000 E_vdwl = 698.9968 -E_coul = 14814.8534 E_long = -19511.2457 Press = -1534.5977 -Volume = 11077.3247 -SHAKE stats (type/ave/delta) on step 1130000 - 2 1.08993 1.16445e-06 - 4 0.944942 0 - 5 0.999939 5.37528e-06 - 6 109.47 0.000633395 ----------------- Step 1130000 ----- CPU = 3713.4968 (sec) ---------------- -TotEng = -3372.4132 KinEng = 635.0673 Temp = 293.1907 -PotEng = -4007.4805 E_bond = 0.0849 E_angle = 4.4872 -E_dihed = 0.6838 E_impro = 0.0000 E_vdwl = 781.5163 -E_coul = 14717.9534 E_long = -19512.2060 Press = 33.2022 -Volume = 10933.4002 -SHAKE stats (type/ave/delta) on step 1135000 - 2 1.08996 7.34625e-07 - 4 0.944962 8.88178e-16 - 5 0.999961 4.34625e-06 - 6 109.47 0.000392335 ----------------- Step 1135000 ----- CPU = 3728.9000 (sec) ---------------- -TotEng = -3341.8544 KinEng = 616.9470 Temp = 284.8252 -PotEng = -3958.8015 E_bond = 0.9916 E_angle = 2.4229 -E_dihed = 0.0135 E_impro = 0.0000 E_vdwl = 760.8255 -E_coul = 14786.3417 E_long = -19509.3967 Press = -608.2269 -Volume = 11360.6386 -SHAKE stats (type/ave/delta) on step 1140000 - 2 1.09 1.05523e-06 - 4 0.945001 0 - 5 1 9.23361e-06 - 6 109.47 0.000869654 ----------------- Step 1140000 ----- CPU = 3744.0973 (sec) ---------------- -TotEng = -3368.3961 KinEng = 617.4675 Temp = 285.0654 -PotEng = -3985.8636 E_bond = 0.0983 E_angle = 2.0778 -E_dihed = 0.6955 E_impro = 0.0000 E_vdwl = 801.9431 -E_coul = 14720.4052 E_long = -19511.0834 Press = 571.3322 -Volume = 11045.5558 -SHAKE stats (type/ave/delta) on step 1145000 - 2 1.08994 9.65497e-07 - 4 0.944945 0 - 5 0.999942 6.25808e-06 - 6 109.47 0.000438534 ----------------- Step 1145000 ----- CPU = 3759.4552 (sec) ---------------- -TotEng = -3373.0419 KinEng = 632.0667 Temp = 291.8054 -PotEng = -4005.1086 E_bond = 0.3375 E_angle = 3.9502 -E_dihed = 1.0084 E_impro = 0.0000 E_vdwl = 771.4400 -E_coul = 14732.3274 E_long = -19514.1721 Press = -158.2400 -Volume = 11107.7545 -SHAKE stats (type/ave/delta) on step 1150000 - 2 1.08999 5.131e-07 - 4 0.944992 1.88738e-15 - 5 0.999994 8.2536e-06 - 6 109.47 0.000709164 ----------------- Step 1150000 ----- CPU = 3774.6825 (sec) ---------------- -TotEng = -3373.7755 KinEng = 619.1284 Temp = 285.8322 -PotEng = -3992.9039 E_bond = 1.0400 E_angle = 5.6397 -E_dihed = 1.8905 E_impro = 0.0000 E_vdwl = 832.5430 -E_coul = 14679.2841 E_long = -19513.3012 Press = 1300.7369 -Volume = 10896.3282 -SHAKE stats (type/ave/delta) on step 1155000 - 2 1.08998 2.81731e-07 - 4 0.944983 0 - 5 0.999983 4.55541e-06 - 6 109.47 0.000406449 ----------------- Step 1155000 ----- CPU = 3791.6717 (sec) ---------------- -TotEng = -3320.4402 KinEng = 677.7773 Temp = 312.9086 -PotEng = -3998.2176 E_bond = 0.0796 E_angle = 4.4925 -E_dihed = 1.4804 E_impro = 0.0000 E_vdwl = 742.2807 -E_coul = 14765.2557 E_long = -19511.8065 Press = -378.9208 -Volume = 11024.5726 -SHAKE stats (type/ave/delta) on step 1160000 - 2 1.08995 1.94504e-07 - 4 0.944956 0 - 5 0.999954 6.03031e-06 - 6 109.47 0.000557431 ----------------- Step 1160000 ----- CPU = 3808.3774 (sec) ---------------- -TotEng = -3384.1420 KinEng = 646.7366 Temp = 298.5781 -PotEng = -4030.8787 E_bond = 1.2922 E_angle = 3.6336 -E_dihed = 0.6642 E_impro = 0.0000 E_vdwl = 774.0262 -E_coul = 14703.1859 E_long = -19513.6807 Press = -449.3731 -Volume = 10984.3956 -SHAKE stats (type/ave/delta) on step 1165000 - 2 1.09005 6.77899e-07 - 4 0.945047 0 - 5 1.00005 4.91017e-06 - 6 109.47 0.000419245 ----------------- Step 1165000 ----- CPU = 3824.9942 (sec) ---------------- -TotEng = -3382.5485 KinEng = 631.6326 Temp = 291.6050 -PotEng = -4014.1811 E_bond = 0.8381 E_angle = 3.4383 -E_dihed = 1.5109 E_impro = 0.0000 E_vdwl = 781.6965 -E_coul = 14706.9612 E_long = -19508.6261 Press = 278.8786 -Volume = 10834.3641 -SHAKE stats (type/ave/delta) on step 1170000 - 2 1.09004 4.84051e-06 - 4 0.945037 0 - 5 1.00004 1.02316e-05 - 6 109.47 0.00105991 ----------------- Step 1170000 ----- CPU = 3841.5963 (sec) ---------------- -TotEng = -3311.9874 KinEng = 686.2488 Temp = 316.8196 -PotEng = -3998.2361 E_bond = 0.2613 E_angle = 3.6137 -E_dihed = 0.1075 E_impro = 0.0000 E_vdwl = 806.5755 -E_coul = 14702.2188 E_long = -19511.0129 Press = 761.1371 -Volume = 11144.5268 -SHAKE stats (type/ave/delta) on step 1175000 - 2 1.08988 1.10829e-07 - 4 0.944897 0 - 5 0.999892 3.83384e-06 - 6 109.47 0.000410323 ----------------- Step 1175000 ----- CPU = 3858.3970 (sec) ---------------- -TotEng = -3397.6386 KinEng = 646.0376 Temp = 298.2553 -PotEng = -4043.6761 E_bond = 0.9357 E_angle = 3.4710 -E_dihed = 1.1700 E_impro = 0.0000 E_vdwl = 826.5833 -E_coul = 14635.1816 E_long = -19511.0179 Press = 895.7734 -Volume = 10954.2095 -SHAKE stats (type/ave/delta) on step 1180000 - 2 1.09002 7.4665e-08 - 4 0.945019 0 - 5 1.00002 3.60447e-06 - 6 109.47 0.00035227 ----------------- Step 1180000 ----- CPU = 3875.2368 (sec) ---------------- -TotEng = -3392.0756 KinEng = 624.6864 Temp = 288.3982 -PotEng = -4016.7620 E_bond = 1.4624 E_angle = 6.5574 -E_dihed = 0.5544 E_impro = 0.0000 E_vdwl = 789.9243 -E_coul = 14696.2613 E_long = -19511.5219 Press = 240.8995 -Volume = 10941.4643 -SHAKE stats (type/ave/delta) on step 1185000 - 2 1.08989 5.39783e-07 - 4 0.944907 0 - 5 0.999902 5.24482e-06 - 6 109.47 0.000510786 ----------------- Step 1185000 ----- CPU = 3892.1203 (sec) ---------------- -TotEng = -3345.1798 KinEng = 659.4803 Temp = 304.4614 -PotEng = -4004.6600 E_bond = 2.3729 E_angle = 3.0451 -E_dihed = 0.7623 E_impro = 0.0000 E_vdwl = 778.3638 -E_coul = 14718.5805 E_long = -19507.7847 Press = -246.8744 -Volume = 11054.9352 -SHAKE stats (type/ave/delta) on step 1190000 - 2 1.09002 1.72864e-06 - 4 0.945016 0 - 5 1.00002 9.68487e-06 - 6 109.47 0.000661467 ----------------- Step 1190000 ----- CPU = 3909.5791 (sec) ---------------- -TotEng = -3405.1588 KinEng = 644.6273 Temp = 297.6043 -PotEng = -4049.7861 E_bond = 1.2120 E_angle = 4.0080 -E_dihed = 0.1205 E_impro = 0.0000 E_vdwl = 798.0915 -E_coul = 14661.4507 E_long = -19514.6688 Press = 616.8582 -Volume = 10728.1553 -SHAKE stats (type/ave/delta) on step 1195000 - 2 1.08994 1.49423e-08 - 4 0.944949 0 - 5 0.999947 3.33822e-06 - 6 109.47 0.000347507 ----------------- Step 1195000 ----- CPU = 3926.6975 (sec) ---------------- -TotEng = -3283.1730 KinEng = 690.2987 Temp = 318.6893 -PotEng = -3973.4717 E_bond = 0.2421 E_angle = 3.4023 -E_dihed = 0.2471 E_impro = 0.0000 E_vdwl = 716.8168 -E_coul = 14815.2863 E_long = -19509.4663 Press = -636.6806 -Volume = 10989.3255 -SHAKE stats (type/ave/delta) on step 1200000 - 2 1.09 5.62928e-06 - 4 0.945 0 - 5 1 1.01931e-05 - 6 109.47 0.000924627 ----------------- Step 1200000 ----- CPU = 3943.6164 (sec) ---------------- -TotEng = -3308.8549 KinEng = 661.0150 Temp = 305.1699 -PotEng = -3969.8698 E_bond = 0.2198 E_angle = 3.3275 -E_dihed = 2.8080 E_impro = 0.0000 E_vdwl = 773.2927 -E_coul = 14761.0371 E_long = -19510.5549 Press = 193.1085 -Volume = 10918.9355 -SHAKE stats (type/ave/delta) on step 1205000 - 2 1.09 4.30655e-06 - 4 0.944999 0 - 5 0.999999 9.95687e-06 - 6 109.47 0.000722258 ----------------- Step 1205000 ----- CPU = 3960.5977 (sec) ---------------- -TotEng = -3380.6383 KinEng = 639.6126 Temp = 295.2891 -PotEng = -4020.2509 E_bond = 0.1324 E_angle = 1.5035 -E_dihed = 0.2375 E_impro = 0.0000 E_vdwl = 752.1792 -E_coul = 14738.3974 E_long = -19512.7009 Press = -862.2393 -Volume = 11148.9961 -SHAKE stats (type/ave/delta) on step 1210000 - 2 1.09005 2.94467e-06 - 4 0.945046 0 - 5 1.00005 7.21542e-06 - 6 109.47 0.000662178 ----------------- Step 1210000 ----- CPU = 3977.7140 (sec) ---------------- -TotEng = -3364.2416 KinEng = 625.1513 Temp = 288.6128 -PotEng = -3989.3929 E_bond = 1.0165 E_angle = 2.4118 -E_dihed = 0.1444 E_impro = 0.0000 E_vdwl = 758.9397 -E_coul = 14760.5767 E_long = -19512.4820 Press = -239.7055 -Volume = 11008.1937 -SHAKE stats (type/ave/delta) on step 1215000 - 2 1.08983 2.39807e-07 - 4 0.944849 0 - 5 0.999841 5.0137e-06 - 6 109.47 0.000436183 ----------------- Step 1215000 ----- CPU = 3994.3984 (sec) ---------------- -TotEng = -3408.1003 KinEng = 657.8813 Temp = 303.7232 -PotEng = -4065.9816 E_bond = 0.6003 E_angle = 2.9213 -E_dihed = 1.1005 E_impro = 0.0000 E_vdwl = 729.6357 -E_coul = 14712.1585 E_long = -19512.3980 Press = -1390.3027 -Volume = 11051.8268 -SHAKE stats (type/ave/delta) on step 1220000 - 2 1.09003 1.83882e-06 - 4 0.945024 0 - 5 1.00003 1.06825e-05 - 6 109.47 0.00117741 ----------------- Step 1220000 ----- CPU = 4012.0631 (sec) ---------------- -TotEng = -3328.7190 KinEng = 683.9196 Temp = 315.7443 -PotEng = -4012.6386 E_bond = 0.2421 E_angle = 1.7851 -E_dihed = 0.2643 E_impro = 0.0000 E_vdwl = 772.6352 -E_coul = 14724.5487 E_long = -19512.1141 Press = 285.2872 -Volume = 10856.8285 -SHAKE stats (type/ave/delta) on step 1225000 - 2 1.08993 1.168e-06 - 4 0.944943 0 - 5 0.999941 5.14157e-06 - 6 109.47 0.000586277 ----------------- Step 1225000 ----- CPU = 4028.9821 (sec) ---------------- -TotEng = -3305.1207 KinEng = 665.0008 Temp = 307.0101 -PotEng = -3970.1215 E_bond = 0.8073 E_angle = 3.2496 -E_dihed = 0.8047 E_impro = 0.0000 E_vdwl = 715.2011 -E_coul = 14824.3346 E_long = -19514.5188 Press = -878.0762 -Volume = 10967.0153 -SHAKE stats (type/ave/delta) on step 1230000 - 2 1.0899 5.26142e-07 - 4 0.944912 0 - 5 0.999908 4.20872e-06 - 6 109.47 0.000425138 ----------------- Step 1230000 ----- CPU = 4046.1255 (sec) ---------------- -TotEng = -3352.9715 KinEng = 655.9245 Temp = 302.8198 -PotEng = -4008.8959 E_bond = 0.1280 E_angle = 4.6325 -E_dihed = 0.3735 E_impro = 0.0000 E_vdwl = 783.6233 -E_coul = 14713.8541 E_long = -19511.5073 Press = 392.2416 -Volume = 10901.1386 -SHAKE stats (type/ave/delta) on step 1235000 - 2 1.09007 1.09587e-06 - 4 0.94506 1.22125e-15 - 5 1.00006 6.34984e-06 - 6 109.47 0.00055815 ----------------- Step 1235000 ----- CPU = 4062.8996 (sec) ---------------- -TotEng = -3375.5771 KinEng = 638.6807 Temp = 294.8589 -PotEng = -4014.2578 E_bond = 0.9128 E_angle = 2.4461 -E_dihed = 0.1050 E_impro = 0.0000 E_vdwl = 746.4149 -E_coul = 14745.2348 E_long = -19509.3714 Press = -753.5233 -Volume = 10922.3051 -SHAKE stats (type/ave/delta) on step 1240000 - 2 1.09008 5.31575e-06 - 4 0.945068 0 - 5 1.00007 9.03351e-06 - 6 109.47 0.000771018 ----------------- Step 1240000 ----- CPU = 4079.3528 (sec) ---------------- -TotEng = -3307.3720 KinEng = 673.3710 Temp = 310.8744 -PotEng = -3980.7430 E_bond = 0.5832 E_angle = 1.3126 -E_dihed = 0.0459 E_impro = 0.0000 E_vdwl = 812.4842 -E_coul = 14713.9100 E_long = -19509.0790 Press = 940.8002 -Volume = 11038.6618 -SHAKE stats (type/ave/delta) on step 1245000 - 2 1.09005 2.22863e-06 - 4 0.945041 0 - 5 1.00004 1.08672e-05 - 6 109.47 0.000607471 ----------------- Step 1245000 ----- CPU = 4096.3559 (sec) ---------------- -TotEng = -3329.2929 KinEng = 650.1761 Temp = 300.1660 -PotEng = -3979.4690 E_bond = 0.1792 E_angle = 2.9720 -E_dihed = 1.2032 E_impro = 0.0000 E_vdwl = 782.8168 -E_coul = 14745.3584 E_long = -19511.9986 Press = 357.8996 -Volume = 11034.5208 -SHAKE stats (type/ave/delta) on step 1250000 - 2 1.09003 1.75233e-06 - 4 0.945026 0 - 5 1.00003 1.87382e-05 - 6 109.47 0.00240497 ----------------- Step 1250000 ----- CPU = 4112.4912 (sec) ---------------- -TotEng = -3377.1064 KinEng = 642.1419 Temp = 296.4568 -PotEng = -4019.2483 E_bond = 0.2348 E_angle = 2.6435 -E_dihed = 0.0900 E_impro = 0.0000 E_vdwl = 805.1487 -E_coul = 14686.0317 E_long = -19513.3970 Press = 397.5666 -Volume = 11006.9292 -SHAKE stats (type/ave/delta) on step 1255000 - 2 1.09014 3.96723e-08 - 4 0.945124 0 - 5 1.00013 3.76994e-06 - 6 109.47 0.000346836 ----------------- Step 1255000 ----- CPU = 4128.0848 (sec) ---------------- -TotEng = -3330.0573 KinEng = 650.1238 Temp = 300.1418 -PotEng = -3980.1811 E_bond = 0.9421 E_angle = 2.8057 -E_dihed = 1.9481 E_impro = 0.0000 E_vdwl = 794.8077 -E_coul = 14729.4919 E_long = -19510.1766 Press = 369.7460 -Volume = 11173.8471 -SHAKE stats (type/ave/delta) on step 1260000 - 2 1.08992 2.19627e-06 - 4 0.944927 0 - 5 0.999925 7.15442e-06 - 6 109.47 0.000713246 ----------------- Step 1260000 ----- CPU = 4143.3095 (sec) ---------------- -TotEng = -3340.0391 KinEng = 656.3663 Temp = 303.0238 -PotEng = -3996.4055 E_bond = 0.3397 E_angle = 4.7720 -E_dihed = 0.7802 E_impro = 0.0000 E_vdwl = 799.5178 -E_coul = 14712.6268 E_long = -19514.4420 Press = 858.6152 -Volume = 10824.5699 -SHAKE stats (type/ave/delta) on step 1265000 - 2 1.09001 6.50018e-07 - 4 0.945006 0 - 5 1.00001 8.16393e-06 - 6 109.47 0.000631302 ----------------- Step 1265000 ----- CPU = 4158.6967 (sec) ---------------- -TotEng = -3317.4314 KinEng = 692.5194 Temp = 319.7145 -PotEng = -4009.9507 E_bond = 0.0599 E_angle = 5.8964 -E_dihed = 1.5204 E_impro = 0.0000 E_vdwl = 696.2283 -E_coul = 14797.1459 E_long = -19510.8016 Press = -1180.5719 -Volume = 10843.3225 -SHAKE stats (type/ave/delta) on step 1270000 - 2 1.09005 3.32452e-06 - 4 0.945041 0 - 5 1.00004 1.23018e-05 - 6 109.47 0.00132588 ----------------- Step 1270000 ----- CPU = 4173.9009 (sec) ---------------- -TotEng = -3354.0268 KinEng = 644.7746 Temp = 297.6723 -PotEng = -3998.8014 E_bond = 0.2350 E_angle = 3.7200 -E_dihed = 0.1696 E_impro = 0.0000 E_vdwl = 795.9048 -E_coul = 14713.7330 E_long = -19512.5638 Press = 755.5971 -Volume = 10779.9053 -SHAKE stats (type/ave/delta) on step 1275000 - 2 1.09012 1.22915e-06 - 4 0.945106 0 - 5 1.00011 4.27305e-06 - 6 109.47 0.000381594 ----------------- Step 1275000 ----- CPU = 4189.1273 (sec) ---------------- -TotEng = -3339.5825 KinEng = 663.3894 Temp = 306.2662 -PotEng = -4002.9719 E_bond = 0.2896 E_angle = 1.4150 -E_dihed = 0.1048 E_impro = 0.0000 E_vdwl = 762.9918 -E_coul = 14744.6096 E_long = -19512.3827 Press = 51.3486 -Volume = 10876.8331 -SHAKE stats (type/ave/delta) on step 1280000 - 2 1.08993 1.10275e-07 - 4 0.944938 0 - 5 0.999935 3.61685e-06 - 6 109.47 0.000349043 ----------------- Step 1280000 ----- CPU = 4205.9533 (sec) ---------------- -TotEng = -3327.3115 KinEng = 639.4149 Temp = 295.1979 -PotEng = -3966.7264 E_bond = 0.8477 E_angle = 4.1561 -E_dihed = 0.2279 E_impro = 0.0000 E_vdwl = 727.7035 -E_coul = 14809.3814 E_long = -19509.0429 Press = -539.7441 -Volume = 10932.8841 -SHAKE stats (type/ave/delta) on step 1285000 - 2 1.08998 1.33599e-07 - 4 0.94498 0 - 5 0.999979 3.53295e-06 - 6 109.47 0.000381119 ----------------- Step 1285000 ----- CPU = 4223.1642 (sec) ---------------- -TotEng = -3309.7965 KinEng = 681.8449 Temp = 314.7865 -PotEng = -3991.6414 E_bond = 0.4160 E_angle = 3.3326 -E_dihed = 0.3573 E_impro = 0.0000 E_vdwl = 699.4438 -E_coul = 14815.9830 E_long = -19511.1742 Press = -1412.7923 -Volume = 11013.2291 -SHAKE stats (type/ave/delta) on step 1290000 - 2 1.09007 5.1326e-07 - 4 0.94506 0 - 5 1.00006 8.5538e-06 - 6 109.47 0.000485333 ----------------- Step 1290000 ----- CPU = 4239.9089 (sec) ---------------- -TotEng = -3286.5769 KinEng = 651.0955 Temp = 300.5905 -PotEng = -3937.6724 E_bond = 0.5045 E_angle = 2.5481 -E_dihed = 1.2859 E_impro = 0.0000 E_vdwl = 744.1147 -E_coul = 14825.3852 E_long = -19511.5109 Press = -115.0227 -Volume = 11103.2531 -SHAKE stats (type/ave/delta) on step 1295000 - 2 1.08984 9.5923e-07 - 4 0.94486 0 - 5 0.999851 4.201e-06 - 6 109.47 0.000424283 ----------------- Step 1295000 ----- CPU = 4256.2453 (sec) ---------------- -TotEng = -3360.6946 KinEng = 607.9673 Temp = 280.6795 -PotEng = -3968.6618 E_bond = 0.0711 E_angle = 2.1179 -E_dihed = 1.3436 E_impro = 0.0000 E_vdwl = 782.3572 -E_coul = 14757.2147 E_long = -19511.7664 Press = 237.2891 -Volume = 10939.0622 -SHAKE stats (type/ave/delta) on step 1300000 - 2 1.09 8.10765e-08 - 4 0.945 0 - 5 1 3.46997e-06 - 6 109.47 0.000328789 ----------------- Step 1300000 ----- CPU = 4274.0669 (sec) ---------------- -TotEng = -3292.9692 KinEng = 652.6199 Temp = 301.2942 -PotEng = -3945.5891 E_bond = 0.0114 E_angle = 4.0290 -E_dihed = 0.3009 E_impro = 0.0000 E_vdwl = 711.2669 -E_coul = 14847.0658 E_long = -19508.2631 Press = -937.9886 -Volume = 11111.8658 -SHAKE stats (type/ave/delta) on step 1305000 - 2 1.08992 1.99337e-07 - 4 0.944929 1.55431e-15 - 5 0.999925 4.63987e-06 - 6 109.47 0.000447061 ----------------- Step 1305000 ----- CPU = 4291.4549 (sec) ---------------- -TotEng = -3329.5120 KinEng = 639.3403 Temp = 295.1634 -PotEng = -3968.8523 E_bond = 0.5207 E_angle = 3.2695 -E_dihed = 0.0771 E_impro = 0.0000 E_vdwl = 773.8483 -E_coul = 14766.5800 E_long = -19513.1478 Press = -62.8292 -Volume = 11190.0635 -SHAKE stats (type/ave/delta) on step 1310000 - 2 1.08996 2.7475e-07 - 4 0.944966 0 - 5 0.999964 4.62268e-06 - 6 109.47 0.0003615 ----------------- Step 1310000 ----- CPU = 4308.5016 (sec) ---------------- -TotEng = -3345.9710 KinEng = 635.8105 Temp = 293.5338 -PotEng = -3981.7815 E_bond = 0.0958 E_angle = 6.7976 -E_dihed = 0.1157 E_impro = 0.0000 E_vdwl = 792.7906 -E_coul = 14731.6454 E_long = -19513.2265 Press = 538.5291 -Volume = 11018.6303 -SHAKE stats (type/ave/delta) on step 1315000 - 2 1.08994 8.09638e-07 - 4 0.944946 0 - 5 0.999944 4.06715e-06 - 6 109.47 0.000408182 ----------------- Step 1315000 ----- CPU = 4324.9888 (sec) ---------------- -TotEng = -3249.2563 KinEng = 667.4977 Temp = 308.1628 -PotEng = -3916.7540 E_bond = 0.2753 E_angle = 5.4248 -E_dihed = 0.1912 E_impro = 0.0000 E_vdwl = 743.4788 -E_coul = 14845.3627 E_long = -19511.4869 Press = 398.7626 -Volume = 10941.3865 -SHAKE stats (type/ave/delta) on step 1320000 - 2 1.09 2.49049e-07 - 4 0.945002 0 - 5 1 4.61368e-06 - 6 109.47 0.000476868 ----------------- Step 1320000 ----- CPU = 4341.4371 (sec) ---------------- -TotEng = -3341.9017 KinEng = 639.8268 Temp = 295.3880 -PotEng = -3981.7285 E_bond = 1.4238 E_angle = 4.5686 -E_dihed = 1.5789 E_impro = 0.0000 E_vdwl = 703.0048 -E_coul = 14820.1874 E_long = -19512.4919 Press = -1583.4236 -Volume = 11164.2960 -SHAKE stats (type/ave/delta) on step 1325000 - 2 1.08996 1.64601e-06 - 4 0.944969 0 - 5 0.999969 1.19193e-05 - 6 109.47 0.000934042 ----------------- Step 1325000 ----- CPU = 4358.3516 (sec) ---------------- -TotEng = -3312.6059 KinEng = 680.6177 Temp = 314.2199 -PotEng = -3993.2236 E_bond = 0.5983 E_angle = 3.6581 -E_dihed = 1.3102 E_impro = 0.0000 E_vdwl = 810.0835 -E_coul = 14702.6151 E_long = -19511.4888 Press = 542.9704 -Volume = 11001.0002 -SHAKE stats (type/ave/delta) on step 1330000 - 2 1.09009 2.15071e-06 - 4 0.945078 0 - 5 1.00008 6.44079e-06 - 6 109.47 0.000484171 ----------------- Step 1330000 ----- CPU = 4375.3198 (sec) ---------------- -TotEng = -3320.0241 KinEng = 678.9788 Temp = 313.4633 -PotEng = -3999.0028 E_bond = 0.4529 E_angle = 1.6625 -E_dihed = 0.0884 E_impro = 0.0000 E_vdwl = 785.8691 -E_coul = 14725.7948 E_long = -19512.8705 Press = 497.8118 -Volume = 10810.0197 -SHAKE stats (type/ave/delta) on step 1335000 - 2 1.09002 5.11293e-07 - 4 0.945017 0 - 5 1.00002 7.00015e-06 - 6 109.47 0.000701367 ----------------- Step 1335000 ----- CPU = 4392.2276 (sec) ---------------- -TotEng = -3346.6344 KinEng = 628.6727 Temp = 290.2385 -PotEng = -3975.3071 E_bond = 0.5108 E_angle = 4.2151 -E_dihed = 1.5910 E_impro = 0.0000 E_vdwl = 765.2717 -E_coul = 14766.7463 E_long = -19513.6421 Press = -187.2133 -Volume = 11058.6043 -SHAKE stats (type/ave/delta) on step 1340000 - 2 1.09013 2.01836e-07 - 4 0.945115 0 - 5 1.00012 4.20579e-06 - 6 109.47 0.000384135 ----------------- Step 1340000 ----- CPU = 4409.8858 (sec) ---------------- -TotEng = -3379.6473 KinEng = 667.1140 Temp = 307.9857 -PotEng = -4046.7613 E_bond = 0.5782 E_angle = 5.1320 -E_dihed = 0.3365 E_impro = 0.0000 E_vdwl = 746.0514 -E_coul = 14713.8993 E_long = -19512.7587 Press = -1040.7709 -Volume = 11032.1502 -SHAKE stats (type/ave/delta) on step 1345000 - 2 1.09007 1.28196e-06 - 4 0.945057 0 - 5 1.00006 1.67316e-05 - 6 109.47 0.00133545 ----------------- Step 1345000 ----- CPU = 4426.4615 (sec) ---------------- -TotEng = -3343.7795 KinEng = 648.6506 Temp = 299.4617 -PotEng = -3992.4301 E_bond = 0.1684 E_angle = 1.6593 -E_dihed = 0.4351 E_impro = 0.0000 E_vdwl = 737.0015 -E_coul = 14778.8537 E_long = -19510.5481 Press = -648.6633 -Volume = 11012.2338 -SHAKE stats (type/ave/delta) on step 1350000 - 2 1.08994 1.49856e-06 - 4 0.944946 0 - 5 0.999943 7.90197e-06 - 6 109.47 0.000648912 ----------------- Step 1350000 ----- CPU = 4443.0909 (sec) ---------------- -TotEng = -3335.5277 KinEng = 656.5740 Temp = 303.1197 -PotEng = -3992.1016 E_bond = 0.4678 E_angle = 3.2575 -E_dihed = 0.6200 E_impro = 0.0000 E_vdwl = 804.2716 -E_coul = 14711.4991 E_long = -19512.2175 Press = 887.8891 -Volume = 10938.6673 -SHAKE stats (type/ave/delta) on step 1355000 - 2 1.08988 1.26019e-07 - 4 0.944895 0 - 5 0.99989 4.2558e-06 - 6 109.47 0.000375147 ----------------- Step 1355000 ----- CPU = 4459.6801 (sec) ---------------- -TotEng = -3274.7270 KinEng = 645.3893 Temp = 297.9560 -PotEng = -3920.1163 E_bond = 0.5614 E_angle = 1.7896 -E_dihed = 1.1020 E_impro = 0.0000 E_vdwl = 762.4661 -E_coul = 14826.1755 E_long = -19512.2109 Press = 475.7372 -Volume = 10999.0791 -SHAKE stats (type/ave/delta) on step 1360000 - 2 1.09002 2.07039e-06 - 4 0.945014 0 - 5 1.00002 5.22601e-06 - 6 109.47 0.000569496 ----------------- Step 1360000 ----- CPU = 4476.4050 (sec) ---------------- -TotEng = -3336.4621 KinEng = 630.7791 Temp = 291.2110 -PotEng = -3967.2412 E_bond = 0.5600 E_angle = 2.6657 -E_dihed = 0.6278 E_impro = 0.0000 E_vdwl = 750.9996 -E_coul = 14790.6575 E_long = -19512.7517 Press = -529.0266 -Volume = 11257.8501 -SHAKE stats (type/ave/delta) on step 1365000 - 2 1.08991 2.37986e-06 - 4 0.944919 0 - 5 0.999916 6.11161e-06 - 6 109.47 0.000629377 ----------------- Step 1365000 ----- CPU = 4493.1857 (sec) ---------------- -TotEng = -3371.2948 KinEng = 640.6440 Temp = 295.7653 -PotEng = -4011.9389 E_bond = 0.2083 E_angle = 2.2509 -E_dihed = 0.6433 E_impro = 0.0000 E_vdwl = 771.5768 -E_coul = 14724.9144 E_long = -19511.5326 Press = -163.9446 -Volume = 11037.3395 -SHAKE stats (type/ave/delta) on step 1370000 - 2 1.09004 2.09123e-07 - 4 0.945033 0 - 5 1.00004 3.72823e-06 - 6 109.47 0.000395174 ----------------- Step 1370000 ----- CPU = 4509.8336 (sec) ---------------- -TotEng = -3371.1083 KinEng = 637.4177 Temp = 294.2758 -PotEng = -4008.5260 E_bond = 0.5209 E_angle = 2.5176 -E_dihed = 1.7553 E_impro = 0.0000 E_vdwl = 787.5859 -E_coul = 14709.7804 E_long = -19510.6861 Press = 473.6130 -Volume = 10909.3442 -SHAKE stats (type/ave/delta) on step 1375000 - 2 1.08993 2.94153e-06 - 4 0.94494 0 - 5 0.999938 1.03332e-05 - 6 109.47 0.00128791 ----------------- Step 1375000 ----- CPU = 4526.4828 (sec) ---------------- -TotEng = -3376.3117 KinEng = 627.3979 Temp = 289.6500 -PotEng = -4003.7095 E_bond = 1.0980 E_angle = 2.8043 -E_dihed = 2.1035 E_impro = 0.0000 E_vdwl = 724.4394 -E_coul = 14777.4704 E_long = -19511.6251 Press = -573.2851 -Volume = 10849.4711 -SHAKE stats (type/ave/delta) on step 1380000 - 2 1.09002 1.07135e-06 - 4 0.945018 0 - 5 1.00002 8.43701e-06 - 6 109.47 0.000660947 ----------------- Step 1380000 ----- CPU = 4542.0079 (sec) ---------------- -TotEng = -3305.0042 KinEng = 664.6208 Temp = 306.8346 -PotEng = -3969.6249 E_bond = 0.2277 E_angle = 3.5079 -E_dihed = 1.9744 E_impro = 0.0000 E_vdwl = 798.6114 -E_coul = 14739.7758 E_long = -19513.7221 Press = 633.0909 -Volume = 11138.7893 -SHAKE stats (type/ave/delta) on step 1385000 - 2 1.09011 1.81331e-08 - 4 0.945095 0 - 5 1.0001 3.51298e-06 - 6 109.47 0.000352294 ----------------- Step 1385000 ----- CPU = 4557.7423 (sec) ---------------- -TotEng = -3336.5212 KinEng = 655.6242 Temp = 302.6812 -PotEng = -3992.1453 E_bond = 0.1235 E_angle = 4.9787 -E_dihed = 0.4289 E_impro = 0.0000 E_vdwl = 722.7586 -E_coul = 14791.9395 E_long = -19512.3745 Press = -976.7929 -Volume = 11060.4769 -SHAKE stats (type/ave/delta) on step 1390000 - 2 1.08994 5.10765e-07 - 4 0.94495 0 - 5 0.999948 4.40646e-06 - 6 109.47 0.00037591 ----------------- Step 1390000 ----- CPU = 4573.3808 (sec) ---------------- -TotEng = -3360.9543 KinEng = 637.1477 Temp = 294.1512 -PotEng = -3998.1020 E_bond = 1.1549 E_angle = 3.1026 -E_dihed = 0.5695 E_impro = 0.0000 E_vdwl = 845.1154 -E_coul = 14663.3461 E_long = -19511.3905 Press = 1001.8318 -Volume = 11140.8267 -SHAKE stats (type/ave/delta) on step 1395000 - 2 1.09004 1.0946e-06 - 4 0.945035 0 - 5 1.00004 5.15001e-06 - 6 109.47 0.000470357 ----------------- Step 1395000 ----- CPU = 4589.3492 (sec) ---------------- -TotEng = -3419.0157 KinEng = 617.7439 Temp = 285.1931 -PotEng = -4036.7597 E_bond = 2.0720 E_angle = 3.3480 -E_dihed = 0.6107 E_impro = 0.0000 E_vdwl = 805.6505 -E_coul = 14658.9929 E_long = -19507.4339 Press = 34.8216 -Volume = 11276.8955 -SHAKE stats (type/ave/delta) on step 1400000 - 2 1.08997 2.28824e-06 - 4 0.944976 0 - 5 0.999974 8.33078e-06 - 6 109.47 0.000972715 ----------------- Step 1400000 ----- CPU = 4605.1196 (sec) ---------------- -TotEng = -3363.0783 KinEng = 640.6159 Temp = 295.7523 -PotEng = -4003.6942 E_bond = 0.1921 E_angle = 6.4768 -E_dihed = 0.4797 E_impro = 0.0000 E_vdwl = 821.9320 -E_coul = 14679.4333 E_long = -19512.2081 Press = 1241.4700 -Volume = 10854.3208 -SHAKE stats (type/ave/delta) on step 1405000 - 2 1.08997 1.04288e-06 - 4 0.94497 0 - 5 0.999969 4.28725e-06 - 6 109.47 0.000412047 ----------------- Step 1405000 ----- CPU = 4621.9867 (sec) ---------------- -TotEng = -3315.5194 KinEng = 684.1495 Temp = 315.8504 -PotEng = -3999.6689 E_bond = 0.3572 E_angle = 4.6211 -E_dihed = 1.3301 E_impro = 0.0000 E_vdwl = 798.0987 -E_coul = 14707.4291 E_long = -19511.5052 Press = 859.0172 -Volume = 10826.2554 -SHAKE stats (type/ave/delta) on step 1410000 - 2 1.09003 2.00879e-06 - 4 0.945026 0 - 5 1.00003 4.59575e-06 - 6 109.47 0.000519838 ----------------- Step 1410000 ----- CPU = 4638.9673 (sec) ---------------- -TotEng = -3404.7531 KinEng = 642.6307 Temp = 296.6825 -PotEng = -4047.3838 E_bond = 0.4631 E_angle = 3.1914 -E_dihed = 0.2133 E_impro = 0.0000 E_vdwl = 794.9710 -E_coul = 14666.2760 E_long = -19512.4986 Press = 100.5795 -Volume = 10968.4983 -SHAKE stats (type/ave/delta) on step 1415000 - 2 1.08999 1.64442e-06 - 4 0.944993 0 - 5 0.999993 5.80841e-06 - 6 109.47 0.00038092 ----------------- Step 1415000 ----- CPU = 4656.1345 (sec) ---------------- -TotEng = -3345.7258 KinEng = 632.4381 Temp = 291.9769 -PotEng = -3978.1639 E_bond = 1.0650 E_angle = 2.9360 -E_dihed = 1.5773 E_impro = 0.0000 E_vdwl = 685.8524 -E_coul = 14841.6432 E_long = -19511.2378 Press = -1706.1382 -Volume = 11079.7242 -SHAKE stats (type/ave/delta) on step 1420000 - 2 1.09001 5.50219e-07 - 4 0.945009 0 - 5 1.00001 4.98462e-06 - 6 109.47 0.000451165 ----------------- Step 1420000 ----- CPU = 4672.5571 (sec) ---------------- -TotEng = -3344.9999 KinEng = 647.7443 Temp = 299.0433 -PotEng = -3992.7442 E_bond = 0.0642 E_angle = 4.6223 -E_dihed = 0.2127 E_impro = 0.0000 E_vdwl = 753.9884 -E_coul = 14758.5738 E_long = -19510.2056 Press = -289.0799 -Volume = 11004.3737 -SHAKE stats (type/ave/delta) on step 1425000 - 2 1.09003 1.80726e-06 - 4 0.945025 0 - 5 1.00003 6.13671e-06 - 6 109.47 0.000527727 ----------------- Step 1425000 ----- CPU = 4689.3576 (sec) ---------------- -TotEng = -3398.5093 KinEng = 620.2411 Temp = 286.3459 -PotEng = -4018.7505 E_bond = 0.0324 E_angle = 2.8965 -E_dihed = 0.3318 E_impro = 0.0000 E_vdwl = 770.5055 -E_coul = 14718.5696 E_long = -19511.0862 Press = -561.3880 -Volume = 11186.0265 -SHAKE stats (type/ave/delta) on step 1430000 - 2 1.09003 8.6165e-07 - 4 0.945029 7.77156e-16 - 5 1.00003 5.7192e-06 - 6 109.47 0.000526035 ----------------- Step 1430000 ----- CPU = 4706.1635 (sec) ---------------- -TotEng = -3356.6903 KinEng = 669.6625 Temp = 309.1622 -PotEng = -4026.3527 E_bond = 0.0916 E_angle = 2.4124 -E_dihed = 0.2874 E_impro = 0.0000 E_vdwl = 732.1952 -E_coul = 14748.5595 E_long = -19509.8988 Press = -595.0717 -Volume = 10785.5005 -SHAKE stats (type/ave/delta) on step 1435000 - 2 1.09 1.42764e-06 - 4 0.944999 0 - 5 0.999999 6.64548e-06 - 6 109.47 0.000503661 ----------------- Step 1435000 ----- CPU = 4722.9931 (sec) ---------------- -TotEng = -3345.4282 KinEng = 670.1845 Temp = 309.4032 -PotEng = -4015.6127 E_bond = 0.0599 E_angle = 3.5726 -E_dihed = 1.4346 E_impro = 0.0000 E_vdwl = 760.5222 -E_coul = 14729.8810 E_long = -19511.0831 Press = -600.7473 -Volume = 11189.1967 -SHAKE stats (type/ave/delta) on step 1440000 - 2 1.09004 3.7609e-06 - 4 0.945031 0 - 5 1.00003 1.47746e-05 - 6 109.47 0.001204 ----------------- Step 1440000 ----- CPU = 4740.1189 (sec) ---------------- -TotEng = -3341.7076 KinEng = 656.7635 Temp = 303.2072 -PotEng = -3998.4711 E_bond = 0.1697 E_angle = 4.2483 -E_dihed = 0.1342 E_impro = 0.0000 E_vdwl = 771.6964 -E_coul = 14735.6977 E_long = -19510.4174 Press = -191.5527 -Volume = 11119.0557 -SHAKE stats (type/ave/delta) on step 1445000 - 2 1.08999 1.07887e-06 - 4 0.944994 0 - 5 0.999994 5.31636e-06 - 6 109.47 0.000479929 ----------------- Step 1445000 ----- CPU = 4757.1296 (sec) ---------------- -TotEng = -3371.1122 KinEng = 665.2115 Temp = 307.1074 -PotEng = -4036.3237 E_bond = 0.3103 E_angle = 4.5777 -E_dihed = 0.9364 E_impro = 0.0000 E_vdwl = 762.2858 -E_coul = 14708.5166 E_long = -19512.9506 Press = -828.3593 -Volume = 11248.2110 -SHAKE stats (type/ave/delta) on step 1450000 - 2 1.09 2.67007e-06 - 4 0.945005 0 - 5 1.00001 6.90451e-06 - 6 109.47 0.000819737 ----------------- Step 1450000 ----- CPU = 4774.3728 (sec) ---------------- -TotEng = -3308.0790 KinEng = 665.5100 Temp = 307.2452 -PotEng = -3973.5891 E_bond = 0.3670 E_angle = 4.5005 -E_dihed = 0.3938 E_impro = 0.0000 E_vdwl = 764.8526 -E_coul = 14766.5780 E_long = -19510.2810 Press = 533.9428 -Volume = 10839.2006 -SHAKE stats (type/ave/delta) on step 1455000 - 2 1.09003 5.61628e-07 - 4 0.945028 0 - 5 1.00003 5.76872e-06 - 6 109.47 0.000836016 ----------------- Step 1455000 ----- CPU = 4791.7531 (sec) ---------------- -TotEng = -3297.2017 KinEng = 653.9874 Temp = 301.9255 -PotEng = -3951.1890 E_bond = 0.6270 E_angle = 3.4857 -E_dihed = 0.3373 E_impro = 0.0000 E_vdwl = 792.5570 -E_coul = 14763.6925 E_long = -19511.8885 Press = 951.0951 -Volume = 10953.7259 -SHAKE stats (type/ave/delta) on step 1460000 - 2 1.08993 2.94603e-07 - 4 0.944936 0 - 5 0.999933 6.06437e-06 - 6 109.47 0.000530265 ----------------- Step 1460000 ----- CPU = 4808.6547 (sec) ---------------- -TotEng = -3331.7842 KinEng = 661.7823 Temp = 305.5242 -PotEng = -3993.5664 E_bond = 0.6018 E_angle = 5.2940 -E_dihed = 0.8517 E_impro = 0.0000 E_vdwl = 735.2476 -E_coul = 14774.7236 E_long = -19510.2851 Press = -562.3979 -Volume = 10970.4133 -SHAKE stats (type/ave/delta) on step 1465000 - 2 1.09004 3.18131e-06 - 4 0.945036 0 - 5 1.00004 1.80921e-05 - 6 109.47 0.00120323 ----------------- Step 1465000 ----- CPU = 4825.9469 (sec) ---------------- -TotEng = -3298.3576 KinEng = 668.0210 Temp = 308.4044 -PotEng = -3966.3786 E_bond = 0.4990 E_angle = 2.6659 -E_dihed = 0.0362 E_impro = 0.0000 E_vdwl = 707.4518 -E_coul = 14835.8719 E_long = -19512.9033 Press = -435.1963 -Volume = 10795.1483 -SHAKE stats (type/ave/delta) on step 1470000 - 2 1.09004 2.53524e-07 - 4 0.945034 0 - 5 1.00004 4.38356e-06 - 6 109.47 0.00035154 ----------------- Step 1470000 ----- CPU = 4843.0570 (sec) ---------------- -TotEng = -3364.9706 KinEng = 678.2042 Temp = 313.1057 -PotEng = -4043.1749 E_bond = 0.1380 E_angle = 3.3396 -E_dihed = 3.6290 E_impro = 0.0000 E_vdwl = 785.3865 -E_coul = 14676.1706 E_long = -19511.8387 Press = 23.5872 -Volume = 10886.5849 -SHAKE stats (type/ave/delta) on step 1475000 - 2 1.08999 1.77067e-06 - 4 0.944989 0 - 5 0.99999 8.82264e-06 - 6 109.47 0.000814072 ----------------- Step 1475000 ----- CPU = 4859.9592 (sec) ---------------- -TotEng = -3330.0737 KinEng = 661.5195 Temp = 305.4029 -PotEng = -3991.5932 E_bond = 1.3434 E_angle = 4.5130 -E_dihed = 1.0185 E_impro = 0.0000 E_vdwl = 776.5688 -E_coul = 14735.4676 E_long = -19510.5045 Press = 354.3796 -Volume = 11018.4910 -SHAKE stats (type/ave/delta) on step 1480000 - 2 1.09002 2.23011e-06 - 4 0.945016 0 - 5 1.00002 1.10681e-05 - 6 109.47 0.00106556 ----------------- Step 1480000 ----- CPU = 4876.5918 (sec) ---------------- -TotEng = -3387.1743 KinEng = 644.1622 Temp = 297.3896 -PotEng = -4031.3365 E_bond = 0.5999 E_angle = 4.7436 -E_dihed = 0.1400 E_impro = 0.0000 E_vdwl = 766.0203 -E_coul = 14706.2320 E_long = -19509.0722 Press = -100.0568 -Volume = 10844.5646 -SHAKE stats (type/ave/delta) on step 1485000 - 2 1.09004 3.32366e-06 - 4 0.945036 0 - 5 1.00004 8.15329e-06 - 6 109.47 0.000672061 ----------------- Step 1485000 ----- CPU = 4894.1521 (sec) ---------------- -TotEng = -3347.3696 KinEng = 652.9891 Temp = 301.4647 -PotEng = -4000.3587 E_bond = 0.5612 E_angle = 3.6763 -E_dihed = 0.7914 E_impro = 0.0000 E_vdwl = 800.8070 -E_coul = 14705.1478 E_long = -19511.3424 Press = 711.9240 -Volume = 10890.2181 -SHAKE stats (type/ave/delta) on step 1490000 - 2 1.09008 1.10374e-06 - 4 0.945069 0 - 5 1.00007 8.40975e-06 - 6 109.47 0.000710973 ----------------- Step 1490000 ----- CPU = 4911.1434 (sec) ---------------- -TotEng = -3330.0096 KinEng = 673.4195 Temp = 310.8967 -PotEng = -4003.4291 E_bond = 0.7807 E_angle = 5.7890 -E_dihed = 1.2407 E_impro = 0.0000 E_vdwl = 717.7929 -E_coul = 14782.8979 E_long = -19511.9303 Press = -1124.5857 -Volume = 11019.9101 -SHAKE stats (type/ave/delta) on step 1495000 - 2 1.09 1.27613e-06 - 4 0.945004 0 - 5 1 8.03862e-06 - 6 109.47 0.000478975 ----------------- Step 1495000 ----- CPU = 4928.7740 (sec) ---------------- -TotEng = -3340.4628 KinEng = 689.0498 Temp = 318.1127 -PotEng = -4029.5126 E_bond = 1.4426 E_angle = 1.7661 -E_dihed = 0.4919 E_impro = 0.0000 E_vdwl = 807.7765 -E_coul = 14669.8743 E_long = -19510.8641 Press = 705.7548 -Volume = 10785.2964 -SHAKE stats (type/ave/delta) on step 1500000 - 2 1.09 2.6619e-07 - 4 0.945004 0 - 5 1 6.70489e-06 - 6 109.47 0.000606729 ----------------- Step 1500000 ----- CPU = 4945.1358 (sec) ---------------- -TotEng = -3357.5716 KinEng = 658.0766 Temp = 303.8134 -PotEng = -4015.6482 E_bond = 0.0480 E_angle = 4.5279 -E_dihed = 1.3284 E_impro = 0.0000 E_vdwl = 705.8331 -E_coul = 14784.2653 E_long = -19511.6509 Press = -1481.5557 -Volume = 11123.9014 -SHAKE stats (type/ave/delta) on step 1505000 - 2 1.08993 4.56309e-07 - 4 0.944938 0 - 5 0.999935 3.86808e-06 - 6 109.47 0.000390133 ----------------- Step 1505000 ----- CPU = 4960.7627 (sec) ---------------- -TotEng = -3326.6485 KinEng = 624.5387 Temp = 288.3300 -PotEng = -3951.1873 E_bond = 0.1192 E_angle = 5.8887 -E_dihed = 1.4379 E_impro = 0.0000 E_vdwl = 762.2533 -E_coul = 14791.0006 E_long = -19511.8869 Press = 138.7611 -Volume = 10956.6247 -SHAKE stats (type/ave/delta) on step 1510000 - 2 1.09003 3.89446e-07 - 4 0.945024 0 - 5 1.00003 5.38752e-06 - 6 109.47 0.000575378 ----------------- Step 1510000 ----- CPU = 4976.3769 (sec) ---------------- -TotEng = -3356.5624 KinEng = 649.6104 Temp = 299.9048 -PotEng = -4006.1728 E_bond = 0.4267 E_angle = 3.2960 -E_dihed = 0.1167 E_impro = 0.0000 E_vdwl = 784.7261 -E_coul = 14717.7689 E_long = -19512.5072 Press = 383.1598 -Volume = 10920.8748 -SHAKE stats (type/ave/delta) on step 1515000 - 2 1.08986 5.79269e-07 - 4 0.944878 0 - 5 0.999872 4.34952e-06 - 6 109.47 0.000371935 ----------------- Step 1515000 ----- CPU = 4992.1844 (sec) ---------------- -TotEng = -3311.4013 KinEng = 672.9869 Temp = 310.6970 -PotEng = -3984.3882 E_bond = 0.8598 E_angle = 5.3212 -E_dihed = 1.3753 E_impro = 0.0000 E_vdwl = 771.2639 -E_coul = 14750.1950 E_long = -19513.4033 Press = 354.2624 -Volume = 10826.0797 -SHAKE stats (type/ave/delta) on step 1520000 - 2 1.08996 6.15353e-07 - 4 0.944965 0 - 5 0.999964 5.63646e-06 - 6 109.47 0.000490335 ----------------- Step 1520000 ----- CPU = 5007.7850 (sec) ---------------- -TotEng = -3362.1391 KinEng = 659.1127 Temp = 304.2917 -PotEng = -4021.2518 E_bond = 0.1670 E_angle = 4.4238 -E_dihed = 1.4245 E_impro = 0.0000 E_vdwl = 812.7367 -E_coul = 14670.8368 E_long = -19510.8406 Press = 1038.5509 -Volume = 10805.5770 -SHAKE stats (type/ave/delta) on step 1525000 - 2 1.08999 1.77472e-06 - 4 0.944992 0 - 5 0.999991 5.68833e-06 - 6 109.47 0.000519422 ----------------- Step 1525000 ----- CPU = 5023.4137 (sec) ---------------- -TotEng = -3352.3694 KinEng = 649.5328 Temp = 299.8690 -PotEng = -4001.9022 E_bond = 0.3882 E_angle = 7.2478 -E_dihed = 0.9159 E_impro = 0.0000 E_vdwl = 747.2542 -E_coul = 14752.7180 E_long = -19510.4263 Press = -258.7759 -Volume = 10896.2845 -SHAKE stats (type/ave/delta) on step 1530000 - 2 1.08999 2.44445e-06 - 4 0.944992 0 - 5 0.999993 4.08206e-06 - 6 109.47 0.000514576 ----------------- Step 1530000 ----- CPU = 5040.4489 (sec) ---------------- -TotEng = -3359.0809 KinEng = 631.7198 Temp = 291.6453 -PotEng = -3990.8007 E_bond = 0.3683 E_angle = 4.5633 -E_dihed = 1.1730 E_impro = 0.0000 E_vdwl = 744.4486 -E_coul = 14769.6772 E_long = -19511.0311 Press = -499.9561 -Volume = 11140.8415 -SHAKE stats (type/ave/delta) on step 1535000 - 2 1.08999 4.12738e-07 - 4 0.944994 0 - 5 0.999995 3.84578e-06 - 6 109.47 0.00036088 ----------------- Step 1535000 ----- CPU = 5057.6720 (sec) ---------------- -TotEng = -3347.3954 KinEng = 636.7839 Temp = 293.9832 -PotEng = -3984.1793 E_bond = 2.2573 E_angle = 2.3546 -E_dihed = 2.2874 E_impro = 0.0000 E_vdwl = 789.3181 -E_coul = 14731.6054 E_long = -19512.0021 Press = 215.8477 -Volume = 10959.7521 -SHAKE stats (type/ave/delta) on step 1540000 - 2 1.09005 2.12023e-06 - 4 0.945044 0 - 5 1.00005 8.88747e-06 - 6 109.47 0.000822795 ----------------- Step 1540000 ----- CPU = 5074.5684 (sec) ---------------- -TotEng = -3321.0530 KinEng = 668.9883 Temp = 308.8510 -PotEng = -3990.0412 E_bond = 0.5671 E_angle = 2.9386 -E_dihed = 0.1711 E_impro = 0.0000 E_vdwl = 776.9020 -E_coul = 14740.9206 E_long = -19511.5406 Press = 159.0924 -Volume = 11096.1847 -SHAKE stats (type/ave/delta) on step 1545000 - 2 1.08988 1.89029e-06 - 4 0.944895 0 - 5 0.99989 6.67236e-06 - 6 109.47 0.000724623 ----------------- Step 1545000 ----- CPU = 5091.0342 (sec) ---------------- -TotEng = -3349.7184 KinEng = 653.9314 Temp = 301.8997 -PotEng = -4003.6498 E_bond = 0.0282 E_angle = 2.3169 -E_dihed = 0.1166 E_impro = 0.0000 E_vdwl = 815.2879 -E_coul = 14690.3978 E_long = -19511.7973 Press = 920.7949 -Volume = 10992.8621 -SHAKE stats (type/ave/delta) on step 1550000 - 2 1.08996 2.27753e-06 - 4 0.944972 7.77156e-16 - 5 0.999966 9.54065e-06 - 6 109.47 0.000783414 ----------------- Step 1550000 ----- CPU = 5107.9717 (sec) ---------------- -TotEng = -3329.6839 KinEng = 655.3843 Temp = 302.5704 -PotEng = -3985.0682 E_bond = 0.2091 E_angle = 2.8091 -E_dihed = 0.0740 E_impro = 0.0000 E_vdwl = 762.6817 -E_coul = 14759.9800 E_long = -19510.8221 Press = -200.4377 -Volume = 11100.1570 -SHAKE stats (type/ave/delta) on step 1555000 - 2 1.0901 6.56419e-07 - 4 0.945082 0 - 5 1.00009 5.8052e-06 - 6 109.47 0.000489048 ----------------- Step 1555000 ----- CPU = 5125.3255 (sec) ---------------- -TotEng = -3314.6086 KinEng = 645.2326 Temp = 297.8837 -PotEng = -3959.8412 E_bond = 0.0367 E_angle = 2.5868 -E_dihed = 0.7841 E_impro = 0.0000 E_vdwl = 812.2033 -E_coul = 14732.6057 E_long = -19508.0578 Press = 548.9424 -Volume = 11241.3404 -SHAKE stats (type/ave/delta) on step 1560000 - 2 1.0901 3.96821e-06 - 4 0.945086 0 - 5 1.00009 1.03107e-05 - 6 109.47 0.000651399 ----------------- Step 1560000 ----- CPU = 5142.4561 (sec) ---------------- -TotEng = -3367.9175 KinEng = 636.2696 Temp = 293.7458 -PotEng = -4004.1870 E_bond = 0.1138 E_angle = 4.4702 -E_dihed = 1.2103 E_impro = 0.0000 E_vdwl = 714.4289 -E_coul = 14787.2105 E_long = -19511.6206 Press = -1240.1552 -Volume = 11001.1893 -SHAKE stats (type/ave/delta) on step 1565000 - 2 1.09006 7.0968e-07 - 4 0.945055 0 - 5 1.00006 6.13396e-06 - 6 109.47 0.000498819 ----------------- Step 1565000 ----- CPU = 5159.6268 (sec) ---------------- -TotEng = -3394.4147 KinEng = 648.1403 Temp = 299.2261 -PotEng = -4042.5550 E_bond = 0.3180 E_angle = 2.4041 -E_dihed = 1.0388 E_impro = 0.0000 E_vdwl = 811.7877 -E_coul = 14651.4709 E_long = -19509.5745 Press = 835.1614 -Volume = 10763.1207 -SHAKE stats (type/ave/delta) on step 1570000 - 2 1.08984 1.11103e-06 - 4 0.944863 0 - 5 0.999856 7.34246e-06 - 6 109.47 0.000685819 ----------------- Step 1570000 ----- CPU = 5176.5891 (sec) ---------------- -TotEng = -3274.2840 KinEng = 701.9707 Temp = 324.0779 -PotEng = -3976.2547 E_bond = 0.3692 E_angle = 6.2032 -E_dihed = 0.7305 E_impro = 0.0000 E_vdwl = 763.4079 -E_coul = 14764.7971 E_long = -19511.7627 Press = 235.8734 -Volume = 10924.3217 -SHAKE stats (type/ave/delta) on step 1575000 - 2 1.08994 6.37307e-06 - 4 0.94495 0 - 5 0.999948 1.52975e-05 - 6 109.47 0.00142953 ----------------- Step 1575000 ----- CPU = 5193.4628 (sec) ---------------- -TotEng = -3359.6749 KinEng = 633.2036 Temp = 292.3303 -PotEng = -3992.8785 E_bond = 0.2324 E_angle = 3.5638 -E_dihed = 0.0389 E_impro = 0.0000 E_vdwl = 728.4018 -E_coul = 14786.1559 E_long = -19511.2713 Press = -1080.7124 -Volume = 11154.6396 -SHAKE stats (type/ave/delta) on step 1580000 - 2 1.08998 3.49438e-07 - 4 0.944982 0 - 5 0.999982 4.75616e-06 - 6 109.47 0.00041482 ----------------- Step 1580000 ----- CPU = 5210.3783 (sec) ---------------- -TotEng = -3311.2834 KinEng = 678.8945 Temp = 313.4244 -PotEng = -3990.1779 E_bond = 1.0571 E_angle = 3.8654 -E_dihed = 0.2461 E_impro = 0.0000 E_vdwl = 799.6578 -E_coul = 14714.6395 E_long = -19509.6438 Press = 673.8405 -Volume = 11073.8422 -SHAKE stats (type/ave/delta) on step 1585000 - 2 1.09006 1.81753e-06 - 4 0.945049 0 - 5 1.00005 1.1571e-05 - 6 109.47 0.000897374 ----------------- Step 1585000 ----- CPU = 5227.0300 (sec) ---------------- -TotEng = -3288.1563 KinEng = 673.2831 Temp = 310.8337 -PotEng = -3961.4394 E_bond = 0.4066 E_angle = 5.4528 -E_dihed = 0.4085 E_impro = 0.0000 E_vdwl = 720.8861 -E_coul = 14820.3724 E_long = -19508.9658 Press = -927.4179 -Volume = 11071.9948 -SHAKE stats (type/ave/delta) on step 1590000 - 2 1.09006 6.25667e-08 - 4 0.945053 0 - 5 1.00006 3.71206e-06 - 6 109.47 0.000338569 ----------------- Step 1590000 ----- CPU = 5243.6417 (sec) ---------------- -TotEng = -3268.5159 KinEng = 669.1437 Temp = 308.9227 -PotEng = -3937.6596 E_bond = 2.2356 E_angle = 3.2959 -E_dihed = 1.6050 E_impro = 0.0000 E_vdwl = 728.6985 -E_coul = 14837.4876 E_long = -19510.9822 Press = -483.8740 -Volume = 10988.3789 -SHAKE stats (type/ave/delta) on step 1595000 - 2 1.09005 2.90893e-06 - 4 0.945045 0 - 5 1.00005 1.08055e-05 - 6 109.47 0.000970603 ----------------- Step 1595000 ----- CPU = 5260.7989 (sec) ---------------- -TotEng = -3415.5456 KinEng = 630.2480 Temp = 290.9658 -PotEng = -4045.7935 E_bond = 0.1341 E_angle = 2.8348 -E_dihed = 0.3901 E_impro = 0.0000 E_vdwl = 718.6158 -E_coul = 14746.6582 E_long = -19514.4264 Press = -1474.4312 -Volume = 11005.0703 -SHAKE stats (type/ave/delta) on step 1600000 - 2 1.08986 1.3146e-06 - 4 0.944879 0 - 5 0.999874 1.04078e-05 - 6 109.47 0.000854068 ----------------- Step 1600000 ----- CPU = 5277.5590 (sec) ---------------- -TotEng = -3318.0703 KinEng = 642.1582 Temp = 296.4644 -PotEng = -3960.2286 E_bond = 1.0943 E_angle = 3.9434 -E_dihed = 0.2616 E_impro = 0.0000 E_vdwl = 789.7179 -E_coul = 14754.9881 E_long = -19510.2338 Press = 108.0960 -Volume = 11277.8324 -SHAKE stats (type/ave/delta) on step 1605000 - 2 1.08995 7.13141e-07 - 4 0.944961 0 - 5 0.999958 4.44848e-06 - 6 109.47 0.000416084 ----------------- Step 1605000 ----- CPU = 5294.3241 (sec) ---------------- -TotEng = -3354.4063 KinEng = 645.9999 Temp = 298.2380 -PotEng = -4000.4062 E_bond = 0.0353 E_angle = 4.9333 -E_dihed = 1.1554 E_impro = 0.0000 E_vdwl = 805.6135 -E_coul = 14699.3875 E_long = -19511.5311 Press = 677.9926 -Volume = 10990.9982 -SHAKE stats (type/ave/delta) on step 1610000 - 2 1.09002 3.15144e-06 - 4 0.945022 0 - 5 1.00002 1.40003e-05 - 6 109.47 0.00128645 ----------------- Step 1610000 ----- CPU = 5310.7560 (sec) ---------------- -TotEng = -3366.1967 KinEng = 626.7723 Temp = 289.3611 -PotEng = -3992.9690 E_bond = 0.0239 E_angle = 4.1724 -E_dihed = 0.7622 E_impro = 0.0000 E_vdwl = 786.1754 -E_coul = 14725.9486 E_long = -19510.0515 Press = 329.3927 -Volume = 10919.0335 -SHAKE stats (type/ave/delta) on step 1615000 - 2 1.08994 3.28874e-06 - 4 0.94495 0 - 5 0.999947 9.23108e-06 - 6 109.47 0.00077618 ----------------- Step 1615000 ----- CPU = 5327.5998 (sec) ---------------- -TotEng = -3366.5581 KinEng = 649.5779 Temp = 299.8898 -PotEng = -4016.1360 E_bond = 1.4314 E_angle = 3.0221 -E_dihed = 0.5648 E_impro = 0.0000 E_vdwl = 795.0188 -E_coul = 14694.9165 E_long = -19511.0895 Press = 158.7157 -Volume = 10969.5819 -SHAKE stats (type/ave/delta) on step 1620000 - 2 1.09005 8.77982e-07 - 4 0.94504 0 - 5 1.00004 4.23366e-06 - 6 109.47 0.000414789 ----------------- Step 1620000 ----- CPU = 5344.7565 (sec) ---------------- -TotEng = -3372.7346 KinEng = 660.2807 Temp = 304.8310 -PotEng = -4033.0153 E_bond = 0.3098 E_angle = 5.9725 -E_dihed = 0.6560 E_impro = 0.0000 E_vdwl = 737.5920 -E_coul = 14736.4706 E_long = -19514.0162 Press = -808.4806 -Volume = 10887.7456 -SHAKE stats (type/ave/delta) on step 1625000 - 2 1.08992 2.91545e-07 - 4 0.944932 0 - 5 0.999929 5.18996e-06 - 6 109.47 0.000404676 ----------------- Step 1625000 ----- CPU = 5362.3167 (sec) ---------------- -TotEng = -3421.4745 KinEng = 619.2858 Temp = 285.9049 -PotEng = -4040.7602 E_bond = 0.7124 E_angle = 6.5862 -E_dihed = 1.3782 E_impro = 0.0000 E_vdwl = 764.9103 -E_coul = 14697.7343 E_long = -19512.0816 Press = 301.4357 -Volume = 10600.0727 -SHAKE stats (type/ave/delta) on step 1630000 - 2 1.09003 3.36745e-06 - 4 0.945029 0 - 5 1.00003 1.4341e-05 - 6 109.47 0.000816005 ----------------- Step 1630000 ----- CPU = 5377.8428 (sec) ---------------- -TotEng = -3332.7050 KinEng = 669.6876 Temp = 309.1738 -PotEng = -4002.3927 E_bond = 1.6760 E_angle = 6.5830 -E_dihed = 0.7907 E_impro = 0.0000 E_vdwl = 809.4883 -E_coul = 14691.5002 E_long = -19512.4309 Press = 718.1223 -Volume = 10987.8774 -SHAKE stats (type/ave/delta) on step 1635000 - 2 1.08981 1.79623e-06 - 4 0.944839 0 - 5 0.999829 8.52723e-06 - 6 109.47 0.000823389 ----------------- Step 1635000 ----- CPU = 5393.2130 (sec) ---------------- -TotEng = -3391.0752 KinEng = 641.2008 Temp = 296.0224 -PotEng = -4032.2761 E_bond = 0.3314 E_angle = 5.2583 -E_dihed = 0.2201 E_impro = 0.0000 E_vdwl = 816.0251 -E_coul = 14655.8345 E_long = -19509.9454 Press = 799.4655 -Volume = 10905.3135 -SHAKE stats (type/ave/delta) on step 1640000 - 2 1.09001 9.03675e-07 - 4 0.945006 0 - 5 1.00001 4.87189e-06 - 6 109.47 0.000532824 ----------------- Step 1640000 ----- CPU = 5408.3835 (sec) ---------------- -TotEng = -3352.0332 KinEng = 638.8396 Temp = 294.9323 -PotEng = -3990.8728 E_bond = 1.0321 E_angle = 3.9937 -E_dihed = 0.7137 E_impro = 0.0000 E_vdwl = 799.3665 -E_coul = 14717.3254 E_long = -19513.3042 Press = 543.2657 -Volume = 11013.9249 -SHAKE stats (type/ave/delta) on step 1645000 - 2 1.09 1.52627e-06 - 4 0.945001 0 - 5 1 4.9211e-06 - 6 109.47 0.000492965 ----------------- Step 1645000 ----- CPU = 5423.3963 (sec) ---------------- -TotEng = -3341.7694 KinEng = 670.0589 Temp = 309.3452 -PotEng = -4011.8283 E_bond = 0.4004 E_angle = 4.0821 -E_dihed = 1.3736 E_impro = 0.0000 E_vdwl = 794.3560 -E_coul = 14702.6196 E_long = -19514.6601 Press = 372.0511 -Volume = 10976.2991 -SHAKE stats (type/ave/delta) on step 1650000 - 2 1.09002 1.43881e-06 - 4 0.945017 0 - 5 1.00002 7.48946e-06 - 6 109.47 0.000684706 ----------------- Step 1650000 ----- CPU = 5438.4414 (sec) ---------------- -TotEng = -3292.1356 KinEng = 674.4865 Temp = 311.3893 -PotEng = -3966.6221 E_bond = 1.1335 E_angle = 3.8953 -E_dihed = 0.9270 E_impro = 0.0000 E_vdwl = 750.1577 -E_coul = 14787.6687 E_long = -19510.4044 Press = -315.3220 -Volume = 11018.5450 -SHAKE stats (type/ave/delta) on step 1655000 - 2 1.08998 7.49069e-07 - 4 0.944982 0 - 5 0.999982 4.52476e-06 - 6 109.47 0.000373337 ----------------- Step 1655000 ----- CPU = 5454.8824 (sec) ---------------- -TotEng = -3318.0214 KinEng = 663.7802 Temp = 306.4466 -PotEng = -3981.8016 E_bond = 0.2145 E_angle = 6.3681 -E_dihed = 0.4890 E_impro = 0.0000 E_vdwl = 807.8784 -E_coul = 14715.3390 E_long = -19512.0907 Press = 872.1735 -Volume = 10850.1581 -SHAKE stats (type/ave/delta) on step 1660000 - 2 1.08997 2.52895e-06 - 4 0.944972 0 - 5 0.999971 1.27576e-05 - 6 109.47 0.00087048 ----------------- Step 1660000 ----- CPU = 5471.7498 (sec) ---------------- -TotEng = -3296.6427 KinEng = 659.2938 Temp = 304.3753 -PotEng = -3955.9365 E_bond = 0.2621 E_angle = 4.7056 -E_dihed = 0.6596 E_impro = 0.0000 E_vdwl = 700.2381 -E_coul = 14851.3863 E_long = -19513.1882 Press = -1184.8399 -Volume = 11124.8522 -SHAKE stats (type/ave/delta) on step 1665000 - 2 1.09001 3.26895e-06 - 4 0.945003 0 - 5 1 5.64206e-06 - 6 109.47 0.000634067 ----------------- Step 1665000 ----- CPU = 5488.7397 (sec) ---------------- -TotEng = -3331.4338 KinEng = 668.1690 Temp = 308.4727 -PotEng = -3999.6027 E_bond = 1.1099 E_angle = 5.1357 -E_dihed = 1.0282 E_impro = 0.0000 E_vdwl = 810.1013 -E_coul = 14695.7993 E_long = -19512.7772 Press = 668.4926 -Volume = 10966.2894 -SHAKE stats (type/ave/delta) on step 1670000 - 2 1.08996 1.5487e-06 - 4 0.944964 0 - 5 0.999962 5.97774e-06 - 6 109.47 0.000461667 ----------------- Step 1670000 ----- CPU = 5505.5216 (sec) ---------------- -TotEng = -3322.7261 KinEng = 647.4846 Temp = 298.9234 -PotEng = -3970.2108 E_bond = 0.0501 E_angle = 3.9012 -E_dihed = 1.2632 E_impro = 0.0000 E_vdwl = 744.7793 -E_coul = 14790.9451 E_long = -19511.1498 Press = -614.1045 -Volume = 11095.8640 -SHAKE stats (type/ave/delta) on step 1675000 - 2 1.08999 7.26985e-07 - 4 0.944993 0 - 5 0.999993 4.23e-06 - 6 109.47 0.000369392 ----------------- Step 1675000 ----- CPU = 5522.5547 (sec) ---------------- -TotEng = -3377.2793 KinEng = 656.4698 Temp = 303.0716 -PotEng = -4033.7492 E_bond = 1.3112 E_angle = 4.1470 -E_dihed = 1.1318 E_impro = 0.0000 E_vdwl = 759.3931 -E_coul = 14710.1295 E_long = -19509.8619 Press = -295.0212 -Volume = 10756.2157 -SHAKE stats (type/ave/delta) on step 1680000 - 2 1.08996 1.51042e-06 - 4 0.944968 0 - 5 0.999966 5.41613e-06 - 6 109.47 0.000564416 ----------------- Step 1680000 ----- CPU = 5539.3350 (sec) ---------------- -TotEng = -3328.2173 KinEng = 671.4419 Temp = 309.9837 -PotEng = -3999.6592 E_bond = 0.1848 E_angle = 3.9643 -E_dihed = 0.6865 E_impro = 0.0000 E_vdwl = 776.4096 -E_coul = 14729.2793 E_long = -19510.1838 Press = 129.3956 -Volume = 11065.8052 -SHAKE stats (type/ave/delta) on step 1685000 - 2 1.08991 2.07159e-06 - 4 0.944924 0 - 5 0.99992 5.45498e-06 - 6 109.47 0.000627154 ----------------- Step 1685000 ----- CPU = 5556.1582 (sec) ---------------- -TotEng = -3352.5382 KinEng = 644.0858 Temp = 297.3543 -PotEng = -3996.6240 E_bond = 1.3998 E_angle = 3.8947 -E_dihed = 0.8410 E_impro = 0.0000 E_vdwl = 773.3862 -E_coul = 14735.0214 E_long = -19511.1671 Press = -299.0852 -Volume = 11073.2521 -SHAKE stats (type/ave/delta) on step 1690000 - 2 1.09009 1.59032e-06 - 4 0.945081 0 - 5 1.00009 1.13748e-05 - 6 109.47 0.000979151 ----------------- Step 1690000 ----- CPU = 5572.5998 (sec) ---------------- -TotEng = -3332.6600 KinEng = 668.2825 Temp = 308.5251 -PotEng = -4000.9425 E_bond = 0.0630 E_angle = 5.8055 -E_dihed = 0.4116 E_impro = 0.0000 E_vdwl = 739.3078 -E_coul = 14763.8278 E_long = -19510.3583 Press = -671.7009 -Volume = 10996.0940 -SHAKE stats (type/ave/delta) on step 1695000 - 2 1.09008 5.2161e-07 - 4 0.945073 0 - 5 1.00008 7.46266e-06 - 6 109.47 0.000519396 ----------------- Step 1695000 ----- CPU = 5589.7674 (sec) ---------------- -TotEng = -3354.8809 KinEng = 632.1948 Temp = 291.8646 -PotEng = -3987.0758 E_bond = 1.2056 E_angle = 5.2277 -E_dihed = 0.9380 E_impro = 0.0000 E_vdwl = 727.2634 -E_coul = 14791.3613 E_long = -19513.0718 Press = -719.4575 -Volume = 10792.8994 -SHAKE stats (type/ave/delta) on step 1700000 - 2 1.09005 1.23171e-06 - 4 0.945039 0 - 5 1.00004 4.15801e-06 - 6 109.47 0.000405567 ----------------- Step 1700000 ----- CPU = 5606.4839 (sec) ---------------- -TotEng = -3334.2237 KinEng = 647.6063 Temp = 298.9796 -PotEng = -3981.8301 E_bond = 0.9008 E_angle = 6.2423 -E_dihed = 0.5710 E_impro = 0.0000 E_vdwl = 780.8285 -E_coul = 14740.0812 E_long = -19510.4539 Press = 377.1120 -Volume = 10984.4252 -SHAKE stats (type/ave/delta) on step 1705000 - 2 1.09009 1.91783e-06 - 4 0.94508 0 - 5 1.00009 4.75885e-06 - 6 109.47 0.000427262 ----------------- Step 1705000 ----- CPU = 5623.2182 (sec) ---------------- -TotEng = -3332.6864 KinEng = 631.3246 Temp = 291.4628 -PotEng = -3964.0110 E_bond = 0.3776 E_angle = 3.3181 -E_dihed = 1.1761 E_impro = 0.0000 E_vdwl = 741.3019 -E_coul = 14800.1523 E_long = -19510.3371 Press = -294.2137 -Volume = 10966.7739 -SHAKE stats (type/ave/delta) on step 1710000 - 2 1.09 3.73478e-06 - 4 0.944996 0 - 5 0.999997 9.53855e-06 - 6 109.47 0.000756086 ----------------- Step 1710000 ----- CPU = 5639.9790 (sec) ---------------- -TotEng = -3317.2747 KinEng = 664.5980 Temp = 306.8241 -PotEng = -3981.8727 E_bond = 0.1316 E_angle = 4.7901 -E_dihed = 0.7802 E_impro = 0.0000 E_vdwl = 762.2711 -E_coul = 14761.7747 E_long = -19511.6204 Press = 325.7106 -Volume = 10827.0998 -SHAKE stats (type/ave/delta) on step 1715000 - 2 1.08998 2.2701e-06 - 4 0.944984 0 - 5 0.999985 1.04154e-05 - 6 109.47 0.00102543 ----------------- Step 1715000 ----- CPU = 5656.4254 (sec) ---------------- -TotEng = -3280.5862 KinEng = 672.3153 Temp = 310.3870 -PotEng = -3952.9015 E_bond = 0.3842 E_angle = 6.9063 -E_dihed = 0.3639 E_impro = 0.0000 E_vdwl = 762.0356 -E_coul = 14788.8428 E_long = -19511.4343 Press = 654.8402 -Volume = 10893.5795 -SHAKE stats (type/ave/delta) on step 1720000 - 2 1.08986 1.2506e-06 - 4 0.944878 0 - 5 0.999872 4.23106e-06 - 6 109.47 0.000395388 ----------------- Step 1720000 ----- CPU = 5673.1495 (sec) ---------------- -TotEng = -3317.0696 KinEng = 665.7248 Temp = 307.3443 -PotEng = -3982.7944 E_bond = 0.1294 E_angle = 5.8089 -E_dihed = 0.1016 E_impro = 0.0000 E_vdwl = 777.2145 -E_coul = 14746.2605 E_long = -19512.3093 Press = 556.3452 -Volume = 10825.6129 -SHAKE stats (type/ave/delta) on step 1725000 - 2 1.08997 9.8251e-07 - 4 0.944977 0 - 5 0.999977 5.46769e-06 - 6 109.47 0.000585078 ----------------- Step 1725000 ----- CPU = 5689.6357 (sec) ---------------- -TotEng = -3322.3481 KinEng = 661.3910 Temp = 305.3435 -PotEng = -3983.7391 E_bond = 1.0308 E_angle = 3.9123 -E_dihed = 0.2203 E_impro = 0.0000 E_vdwl = 747.3260 -E_coul = 14775.0117 E_long = -19511.2402 Press = -139.4299 -Volume = 10977.8446 -SHAKE stats (type/ave/delta) on step 1730000 - 2 1.09002 7.41951e-07 - 4 0.945021 0 - 5 1.00002 5.04075e-06 - 6 109.47 0.000413302 ----------------- Step 1730000 ----- CPU = 5706.5767 (sec) ---------------- -TotEng = -3414.8904 KinEng = 612.5945 Temp = 282.8157 -PotEng = -4027.4850 E_bond = 0.5863 E_angle = 2.2000 -E_dihed = 1.3526 E_impro = 0.0000 E_vdwl = 838.7335 -E_coul = 14641.9144 E_long = -19512.2718 Press = 1223.2118 -Volume = 10761.7746 -SHAKE stats (type/ave/delta) on step 1735000 - 2 1.08999 1.17416e-06 - 4 0.944993 0 - 5 0.999995 6.64843e-06 - 6 109.47 0.000465263 ----------------- Step 1735000 ----- CPU = 5723.3446 (sec) ---------------- -TotEng = -3360.3550 KinEng = 649.6880 Temp = 299.9406 -PotEng = -4010.0430 E_bond = 1.2029 E_angle = 4.8410 -E_dihed = 0.5820 E_impro = 0.0000 E_vdwl = 723.1093 -E_coul = 14770.0471 E_long = -19509.8252 Press = -849.1191 -Volume = 10999.1445 -SHAKE stats (type/ave/delta) on step 1740000 - 2 1.08998 5.44072e-06 - 4 0.944985 0 - 5 0.999985 1.03496e-05 - 6 109.47 0.00104709 ----------------- Step 1740000 ----- CPU = 5739.9615 (sec) ---------------- -TotEng = -3343.2639 KinEng = 671.3584 Temp = 309.9452 -PotEng = -4014.6223 E_bond = 0.7019 E_angle = 3.9140 -E_dihed = 0.1826 E_impro = 0.0000 E_vdwl = 819.5227 -E_coul = 14674.2347 E_long = -19513.1783 Press = 993.3058 -Volume = 10778.2778 -SHAKE stats (type/ave/delta) on step 1745000 - 2 1.08999 8.96128e-06 - 4 0.944989 0 - 5 0.99999 9.22237e-06 - 6 109.47 0.000819993 ----------------- Step 1745000 ----- CPU = 5756.7322 (sec) ---------------- -TotEng = -3317.8753 KinEng = 669.0369 Temp = 308.8734 -PotEng = -3986.9122 E_bond = 0.0518 E_angle = 3.1900 -E_dihed = 0.1903 E_impro = 0.0000 E_vdwl = 780.2854 -E_coul = 14740.3694 E_long = -19510.9990 Press = 210.7819 -Volume = 11091.0660 -SHAKE stats (type/ave/delta) on step 1750000 - 2 1.08999 6.22038e-07 - 4 0.944995 0 - 5 0.999996 5.2028e-06 - 6 109.47 0.000453639 ----------------- Step 1750000 ----- CPU = 5773.7753 (sec) ---------------- -TotEng = -3301.4133 KinEng = 652.3218 Temp = 301.1566 -PotEng = -3953.7350 E_bond = 0.6671 E_angle = 7.7193 -E_dihed = 0.5621 E_impro = 0.0000 E_vdwl = 769.2211 -E_coul = 14779.2963 E_long = -19511.2008 Press = 414.4191 -Volume = 11014.7104 -SHAKE stats (type/ave/delta) on step 1755000 - 2 1.08998 2.94642e-06 - 4 0.944984 0 - 5 0.999983 5.52846e-06 - 6 109.47 0.00042064 ----------------- Step 1755000 ----- CPU = 5789.6461 (sec) ---------------- -TotEng = -3344.8928 KinEng = 651.2675 Temp = 300.6699 -PotEng = -3996.1603 E_bond = 0.5342 E_angle = 5.3231 -E_dihed = 0.1947 E_impro = 0.0000 E_vdwl = 775.9907 -E_coul = 14735.0265 E_long = -19513.2295 Press = -105.1762 -Volume = 11253.9893 -SHAKE stats (type/ave/delta) on step 1760000 - 2 1.09001 1.02862e-06 - 4 0.945011 0 - 5 1.00001 5.47433e-06 - 6 109.47 0.000455424 ----------------- Step 1760000 ----- CPU = 5805.3910 (sec) ---------------- -TotEng = -3349.2897 KinEng = 669.4520 Temp = 309.0651 -PotEng = -4018.7417 E_bond = 0.4849 E_angle = 7.5577 -E_dihed = 1.9652 E_impro = 0.0000 E_vdwl = 748.9715 -E_coul = 14734.1173 E_long = -19511.8383 Press = -379.0152 -Volume = 10842.9388 -SHAKE stats (type/ave/delta) on step 1765000 - 2 1.09004 4.44806e-06 - 4 0.945032 0 - 5 1.00003 5.01779e-06 - 6 109.47 0.000480955 ----------------- Step 1765000 ----- CPU = 5820.8919 (sec) ---------------- -TotEng = -3395.4542 KinEng = 625.1122 Temp = 288.5947 -PotEng = -4020.5664 E_bond = 0.1801 E_angle = 8.6049 -E_dihed = 0.2784 E_impro = 0.0000 E_vdwl = 841.3612 -E_coul = 14641.2611 E_long = -19512.2520 Press = 1490.7729 -Volume = 10743.3275 -SHAKE stats (type/ave/delta) on step 1770000 - 2 1.08998 1.063e-06 - 4 0.944982 0 - 5 0.999987 8.20287e-06 - 6 109.47 0.000565292 ----------------- Step 1770000 ----- CPU = 5836.9991 (sec) ---------------- -TotEng = -3307.8120 KinEng = 669.2143 Temp = 308.9553 -PotEng = -3977.0263 E_bond = 1.2807 E_angle = 9.1992 -E_dihed = 1.4167 E_impro = 0.0000 E_vdwl = 772.5038 -E_coul = 14749.6289 E_long = -19511.0556 Press = -59.1633 -Volume = 11036.7826 -SHAKE stats (type/ave/delta) on step 1775000 - 2 1.09001 2.26224e-06 - 4 0.945011 0 - 5 1.00001 7.48713e-06 - 6 109.47 0.000779651 ----------------- Step 1775000 ----- CPU = 5852.5345 (sec) ---------------- -TotEng = -3397.7655 KinEng = 632.4243 Temp = 291.9705 -PotEng = -4030.1898 E_bond = 0.4265 E_angle = 5.5396 -E_dihed = 2.2268 E_impro = 0.0000 E_vdwl = 756.6747 -E_coul = 14715.4314 E_long = -19510.4887 Press = -837.2111 -Volume = 11064.7176 -SHAKE stats (type/ave/delta) on step 1780000 - 2 1.09001 4.22633e-06 - 4 0.945011 0 - 5 1.00001 1.09799e-05 - 6 109.47 0.000905272 ----------------- Step 1780000 ----- CPU = 5869.4086 (sec) ---------------- -TotEng = -3406.4754 KinEng = 628.0582 Temp = 289.9548 -PotEng = -4034.5336 E_bond = 1.5207 E_angle = 3.0580 -E_dihed = 0.0947 E_impro = 0.0000 E_vdwl = 842.6943 -E_coul = 14629.2936 E_long = -19511.1948 Press = 1596.9091 -Volume = 10808.5712 -SHAKE stats (type/ave/delta) on step 1785000 - 2 1.09004 3.04458e-06 - 4 0.945038 0 - 5 1.00004 1.3759e-05 - 6 109.47 0.000929018 ----------------- Step 1785000 ----- CPU = 5886.8346 (sec) ---------------- -TotEng = -3346.8396 KinEng = 646.1657 Temp = 298.3145 -PotEng = -3993.0054 E_bond = 0.0386 E_angle = 6.5786 -E_dihed = 0.3009 E_impro = 0.0000 E_vdwl = 830.4230 -E_coul = 14680.3380 E_long = -19510.6845 Press = 1167.1917 -Volume = 11030.6861 -SHAKE stats (type/ave/delta) on step 1790000 - 2 1.09002 3.41589e-06 - 4 0.945015 0 - 5 1.00002 8.07166e-06 - 6 109.47 0.000639397 ----------------- Step 1790000 ----- CPU = 5903.5869 (sec) ---------------- -TotEng = -3371.8038 KinEng = 647.2833 Temp = 298.8305 -PotEng = -4019.0872 E_bond = 0.3582 E_angle = 3.6170 -E_dihed = 0.1317 E_impro = 0.0000 E_vdwl = 677.1455 -E_coul = 14812.1140 E_long = -19512.4535 Press = -2026.0376 -Volume = 10890.1360 -SHAKE stats (type/ave/delta) on step 1795000 - 2 1.08997 4.3909e-07 - 4 0.944973 0 - 5 0.999972 5.26141e-06 - 6 109.47 0.000407298 ----------------- Step 1795000 ----- CPU = 5920.4680 (sec) ---------------- -TotEng = -3381.1775 KinEng = 621.7724 Temp = 287.0529 -PotEng = -4002.9499 E_bond = 2.5617 E_angle = 6.4459 -E_dihed = 0.3083 E_impro = 0.0000 E_vdwl = 802.1063 -E_coul = 14698.3677 E_long = -19512.7399 Press = 1015.1343 -Volume = 10657.4568 -SHAKE stats (type/ave/delta) on step 1800000 - 2 1.08999 1.10978e-06 - 4 0.944994 0 - 5 0.999994 8.07335e-06 - 6 109.47 0.000813219 ----------------- Step 1800000 ----- CPU = 5937.1838 (sec) ---------------- -TotEng = -3395.4735 KinEng = 660.1220 Temp = 304.7577 -PotEng = -4055.5955 E_bond = 0.3833 E_angle = 3.6526 -E_dihed = 0.3948 E_impro = 0.0000 E_vdwl = 791.7851 -E_coul = 14660.0452 E_long = -19511.8565 Press = 146.7861 -Volume = 10881.6869 -SHAKE stats (type/ave/delta) on step 1805000 - 2 1.09001 4.13987e-07 - 4 0.945006 0 - 5 1.00001 4.37943e-06 - 6 109.47 0.0004036 ----------------- Step 1805000 ----- CPU = 5953.6377 (sec) ---------------- -TotEng = -3340.0140 KinEng = 652.9657 Temp = 301.4538 -PotEng = -3992.9796 E_bond = 0.2026 E_angle = 3.0234 -E_dihed = 0.5174 E_impro = 0.0000 E_vdwl = 825.8794 -E_coul = 14689.5141 E_long = -19512.1166 Press = 1022.4454 -Volume = 11066.6003 -SHAKE stats (type/ave/delta) on step 1810000 - 2 1.08999 9.11034e-07 - 4 0.94499 0 - 5 0.99999 4.10517e-06 - 6 109.47 0.000430999 ----------------- Step 1810000 ----- CPU = 5970.5710 (sec) ---------------- -TotEng = -3323.5275 KinEng = 658.6071 Temp = 304.0583 -PotEng = -3982.1347 E_bond = 0.6092 E_angle = 2.5665 -E_dihed = 1.4227 E_impro = 0.0000 E_vdwl = 724.6514 -E_coul = 14800.7086 E_long = -19512.0931 Press = -949.8543 -Volume = 11157.4241 -SHAKE stats (type/ave/delta) on step 1815000 - 2 1.08991 9.7506e-07 - 4 0.944919 0 - 5 0.999915 4.12247e-06 - 6 109.47 0.000369308 ----------------- Step 1815000 ----- CPU = 5987.2883 (sec) ---------------- -TotEng = -3334.2385 KinEng = 663.6389 Temp = 306.3813 -PotEng = -3997.8774 E_bond = 0.1043 E_angle = 3.9315 -E_dihed = 0.9728 E_impro = 0.0000 E_vdwl = 802.1289 -E_coul = 14707.5280 E_long = -19512.5429 Press = 811.0911 -Volume = 10847.6467 -SHAKE stats (type/ave/delta) on step 1820000 - 2 1.08986 1.27823e-06 - 4 0.94488 0 - 5 0.999874 5.96343e-06 - 6 109.47 0.000482001 ----------------- Step 1820000 ----- CPU = 6004.2558 (sec) ---------------- -TotEng = -3287.0352 KinEng = 683.8351 Temp = 315.7053 -PotEng = -3970.8703 E_bond = 0.0209 E_angle = 4.0541 -E_dihed = 0.7891 E_impro = 0.0000 E_vdwl = 756.6203 -E_coul = 14775.3061 E_long = -19507.6608 Press = 0.1638 -Volume = 10917.6258 -SHAKE stats (type/ave/delta) on step 1825000 - 2 1.09003 1.01367e-06 - 4 0.945027 0 - 5 1.00003 7.29969e-06 - 6 109.47 0.000509151 ----------------- Step 1825000 ----- CPU = 6021.0924 (sec) ---------------- -TotEng = -3336.6244 KinEng = 661.7187 Temp = 305.4948 -PotEng = -3998.3430 E_bond = 1.0313 E_angle = 3.5405 -E_dihed = 0.1214 E_impro = 0.0000 E_vdwl = 784.8466 -E_coul = 14723.1674 E_long = -19511.0503 Press = 604.1980 -Volume = 10812.1843 -SHAKE stats (type/ave/delta) on step 1830000 - 2 1.08999 1.05375e-06 - 4 0.944989 0 - 5 0.99999 6.47387e-06 - 6 109.47 0.000508737 ----------------- Step 1830000 ----- CPU = 6037.5767 (sec) ---------------- -TotEng = -3388.4947 KinEng = 603.9320 Temp = 278.8165 -PotEng = -3992.4267 E_bond = 0.4935 E_angle = 2.8864 -E_dihed = 0.8171 E_impro = 0.0000 E_vdwl = 779.1878 -E_coul = 14734.6825 E_long = -19510.4941 Press = -270.9553 -Volume = 11233.2540 -SHAKE stats (type/ave/delta) on step 1835000 - 2 1.09005 4.14968e-06 - 4 0.945048 0 - 5 1.00005 1.27391e-05 - 6 109.47 0.000759367 ----------------- Step 1835000 ----- CPU = 6053.8766 (sec) ---------------- -TotEng = -3402.1123 KinEng = 645.3450 Temp = 297.9356 -PotEng = -4047.4572 E_bond = 0.1374 E_angle = 6.1717 -E_dihed = 0.2858 E_impro = 0.0000 E_vdwl = 762.4949 -E_coul = 14696.7745 E_long = -19513.3215 Press = -408.1644 -Volume = 10921.4874 -SHAKE stats (type/ave/delta) on step 1840000 - 2 1.08991 4.23329e-06 - 4 0.944923 0 - 5 0.999916 1.73263e-05 - 6 109.47 0.00136795 ----------------- Step 1840000 ----- CPU = 6069.9356 (sec) ---------------- -TotEng = -3349.9983 KinEng = 631.7414 Temp = 291.6552 -PotEng = -3981.7397 E_bond = 0.7362 E_angle = 2.3886 -E_dihed = 1.1886 E_impro = 0.0000 E_vdwl = 741.9361 -E_coul = 14782.0382 E_long = -19510.0275 Press = -872.0242 -Volume = 11124.9156 -SHAKE stats (type/ave/delta) on step 1845000 - 2 1.08996 2.48701e-06 - 4 0.944962 0 - 5 0.999961 1.01657e-05 - 6 109.47 0.000910341 ----------------- Step 1845000 ----- CPU = 6086.2888 (sec) ---------------- -TotEng = -3315.4353 KinEng = 674.5803 Temp = 311.4326 -PotEng = -3990.0156 E_bond = 0.4535 E_angle = 3.8574 -E_dihed = 0.6437 E_impro = 0.0000 E_vdwl = 765.3198 -E_coul = 14753.4322 E_long = -19513.7223 Press = -85.1221 -Volume = 10954.1768 -SHAKE stats (type/ave/delta) on step 1850000 - 2 1.08996 2.42457e-06 - 4 0.944967 0 - 5 0.999965 8.34447e-06 - 6 109.47 0.000690861 ----------------- Step 1850000 ----- CPU = 6102.7913 (sec) ---------------- -TotEng = -3360.8553 KinEng = 664.5701 Temp = 306.8113 -PotEng = -4025.4255 E_bond = 0.2054 E_angle = 4.7548 -E_dihed = 0.2668 E_impro = 0.0000 E_vdwl = 781.0175 -E_coul = 14697.5638 E_long = -19509.2337 Press = 143.2742 -Volume = 10846.6688 -SHAKE stats (type/ave/delta) on step 1855000 - 2 1.08998 2.08669e-06 - 4 0.944981 0 - 5 0.99998 8.32655e-06 - 6 109.47 0.000623304 ----------------- Step 1855000 ----- CPU = 6119.6503 (sec) ---------------- -TotEng = -3389.6775 KinEng = 638.3948 Temp = 294.7269 -PotEng = -4028.0723 E_bond = 0.9073 E_angle = 4.4354 -E_dihed = 1.0048 E_impro = 0.0000 E_vdwl = 773.6489 -E_coul = 14702.7564 E_long = -19510.8253 Press = -401.3632 -Volume = 11036.7306 -SHAKE stats (type/ave/delta) on step 1860000 - 2 1.09004 1.58933e-06 - 4 0.945037 0 - 5 1.00004 6.02242e-06 - 6 109.47 0.000661737 ----------------- Step 1860000 ----- CPU = 6136.4990 (sec) ---------------- -TotEng = -3326.7596 KinEng = 684.0751 Temp = 315.8161 -PotEng = -4010.8347 E_bond = 1.5424 E_angle = 1.9571 -E_dihed = 1.4206 E_impro = 0.0000 E_vdwl = 716.9011 -E_coul = 14779.3941 E_long = -19512.0500 Press = -880.8201 -Volume = 10904.3854 -SHAKE stats (type/ave/delta) on step 1865000 - 2 1.08999 1.42924e-06 - 4 0.944994 0 - 5 0.999995 4.75534e-06 - 6 109.47 0.000445128 ----------------- Step 1865000 ----- CPU = 6153.2434 (sec) ---------------- -TotEng = -3330.2333 KinEng = 646.4032 Temp = 298.4241 -PotEng = -3976.6365 E_bond = 1.0941 E_angle = 4.0137 -E_dihed = 0.9160 E_impro = 0.0000 E_vdwl = 806.0393 -E_coul = 14723.6556 E_long = -19512.3552 Press = 1187.2926 -Volume = 10732.5845 -SHAKE stats (type/ave/delta) on step 1870000 - 2 1.09007 1.77836e-06 - 4 0.945065 0 - 5 1.00007 7.33082e-06 - 6 109.47 0.000602247 ----------------- Step 1870000 ----- CPU = 6169.6787 (sec) ---------------- -TotEng = -3333.6995 KinEng = 638.0045 Temp = 294.5467 -PotEng = -3971.7039 E_bond = 0.4605 E_angle = 2.3505 -E_dihed = 0.3200 E_impro = 0.0000 E_vdwl = 810.5625 -E_coul = 14722.5830 E_long = -19507.9805 Press = 1108.5871 -Volume = 10947.1695 -SHAKE stats (type/ave/delta) on step 1875000 - 2 1.08992 5.12634e-07 - 4 0.944933 0 - 5 0.99993 4.14764e-06 - 6 109.47 0.000363176 ----------------- Step 1875000 ----- CPU = 6186.1790 (sec) ---------------- -TotEng = -3413.0209 KinEng = 623.0621 Temp = 287.6483 -PotEng = -4036.0830 E_bond = 0.4842 E_angle = 2.7504 -E_dihed = 0.5622 E_impro = 0.0000 E_vdwl = 800.9328 -E_coul = 14670.2781 E_long = -19511.0908 Press = 251.5897 -Volume = 11076.2156 -SHAKE stats (type/ave/delta) on step 1880000 - 2 1.08986 4.19538e-07 - 4 0.944876 0 - 5 0.99987 4.75864e-06 - 6 109.47 0.000545248 ----------------- Step 1880000 ----- CPU = 6201.8256 (sec) ---------------- -TotEng = -3342.6503 KinEng = 657.0358 Temp = 303.3329 -PotEng = -3999.6862 E_bond = 0.2127 E_angle = 2.4129 -E_dihed = 0.2307 E_impro = 0.0000 E_vdwl = 758.3671 -E_coul = 14751.6229 E_long = -19512.5324 Press = -203.4720 -Volume = 11029.0598 -SHAKE stats (type/ave/delta) on step 1885000 - 2 1.09011 3.55543e-08 - 4 0.945092 0 - 5 1.0001 3.42239e-06 - 6 109.47 0.000346806 ----------------- Step 1885000 ----- CPU = 6217.9910 (sec) ---------------- -TotEng = -3345.8401 KinEng = 653.7697 Temp = 301.8250 -PotEng = -3999.6098 E_bond = 0.9297 E_angle = 4.2092 -E_dihed = 0.2509 E_impro = 0.0000 E_vdwl = 750.4711 -E_coul = 14756.7356 E_long = -19512.2064 Press = -157.6544 -Volume = 10894.8150 -SHAKE stats (type/ave/delta) on step 1890000 - 2 1.09 2.95717e-07 - 4 0.945002 0 - 5 1 4.66319e-06 - 6 109.47 0.000412476 ----------------- Step 1890000 ----- CPU = 6233.4165 (sec) ---------------- -TotEng = -3268.0542 KinEng = 681.0696 Temp = 314.4285 -PotEng = -3949.1238 E_bond = 0.8175 E_angle = 2.9030 -E_dihed = 1.2326 E_impro = 0.0000 E_vdwl = 726.3924 -E_coul = 14831.3204 E_long = -19511.7897 Press = -663.9049 -Volume = 11061.6548 -SHAKE stats (type/ave/delta) on step 1895000 - 2 1.08995 8.0852e-07 - 4 0.94496 0 - 5 0.999958 6.48099e-06 - 6 109.47 0.000541785 ----------------- Step 1895000 ----- CPU = 6248.8725 (sec) ---------------- -TotEng = -3367.4580 KinEng = 663.3756 Temp = 306.2598 -PotEng = -4030.8336 E_bond = 0.0406 E_angle = 2.0757 -E_dihed = 0.1996 E_impro = 0.0000 E_vdwl = 714.3061 -E_coul = 14764.0315 E_long = -19511.4871 Press = -1083.3810 -Volume = 10834.7001 -SHAKE stats (type/ave/delta) on step 1900000 - 2 1.09008 2.05204e-06 - 4 0.945065 0 - 5 1.00007 7.57725e-06 - 6 109.47 0.000946941 ----------------- Step 1900000 ----- CPU = 6264.0268 (sec) ---------------- -TotEng = -3390.3579 KinEng = 612.4367 Temp = 282.7429 -PotEng = -4002.7946 E_bond = 2.1644 E_angle = 1.9514 -E_dihed = 0.8372 E_impro = 0.0000 E_vdwl = 775.9001 -E_coul = 14729.5018 E_long = -19513.1494 Press = -63.5644 -Volume = 10945.8378 -SHAKE stats (type/ave/delta) on step 1905000 - 2 1.09004 9.4131e-07 - 4 0.94503 0 - 5 1.00003 4.21267e-06 - 6 109.47 0.00045403 ----------------- Step 1905000 ----- CPU = 6280.3524 (sec) ---------------- -TotEng = -3369.6338 KinEng = 646.6652 Temp = 298.5451 -PotEng = -4016.2990 E_bond = 0.3056 E_angle = 1.0813 -E_dihed = 0.6573 E_impro = 0.0000 E_vdwl = 772.8842 -E_coul = 14721.7761 E_long = -19513.0035 Press = 151.7364 -Volume = 10835.2641 -SHAKE stats (type/ave/delta) on step 1910000 - 2 1.09005 1.00007e-06 - 4 0.945041 0 - 5 1.00004 4.58951e-06 - 6 109.47 0.00053268 ----------------- Step 1910000 ----- CPU = 6296.6717 (sec) ---------------- -TotEng = -3390.2411 KinEng = 649.8936 Temp = 300.0355 -PotEng = -4040.1347 E_bond = 0.9579 E_angle = 3.7232 -E_dihed = 0.3167 E_impro = 0.0000 E_vdwl = 728.8780 -E_coul = 14737.0575 E_long = -19511.0679 Press = -1359.1274 -Volume = 11103.6002 -SHAKE stats (type/ave/delta) on step 1915000 - 2 1.08986 8.94922e-07 - 4 0.944878 0 - 5 0.999873 4.67114e-06 - 6 109.47 0.000420519 ----------------- Step 1915000 ----- CPU = 6313.1060 (sec) ---------------- -TotEng = -3318.3936 KinEng = 641.4667 Temp = 296.1451 -PotEng = -3959.8604 E_bond = 0.3880 E_angle = 1.9104 -E_dihed = 1.0954 E_impro = 0.0000 E_vdwl = 793.4530 -E_coul = 14754.3119 E_long = -19511.0191 Press = 957.1988 -Volume = 10855.7052 -SHAKE stats (type/ave/delta) on step 1920000 - 2 1.09002 2.36816e-06 - 4 0.945017 0 - 5 1.00002 9.87474e-06 - 6 109.47 0.000830717 ----------------- Step 1920000 ----- CPU = 6329.7178 (sec) ---------------- -TotEng = -3340.3835 KinEng = 639.6087 Temp = 295.2874 -PotEng = -3979.9923 E_bond = 0.5550 E_angle = 4.1923 -E_dihed = 0.1355 E_impro = 0.0000 E_vdwl = 825.4439 -E_coul = 14703.7240 E_long = -19514.0429 Press = 1306.9406 -Volume = 11083.0536 -SHAKE stats (type/ave/delta) on step 1925000 - 2 1.08996 2.84609e-06 - 4 0.944967 0 - 5 0.999966 1.5484e-05 - 6 109.47 0.00168325 ----------------- Step 1925000 ----- CPU = 6346.6501 (sec) ---------------- -TotEng = -3408.3755 KinEng = 605.9272 Temp = 279.7377 -PotEng = -4014.3027 E_bond = 0.2723 E_angle = 1.5951 -E_dihed = 0.1231 E_impro = 0.0000 E_vdwl = 780.1005 -E_coul = 14716.4330 E_long = -19512.8268 Press = -191.3898 -Volume = 11027.1794 -SHAKE stats (type/ave/delta) on step 1930000 - 2 1.09 1.93513e-07 - 4 0.944996 0 - 5 0.999997 4.737e-06 - 6 109.47 0.000332225 ----------------- Step 1930000 ----- CPU = 6363.3032 (sec) ---------------- -TotEng = -3419.7283 KinEng = 638.6684 Temp = 294.8532 -PotEng = -4058.3967 E_bond = 0.0563 E_angle = 4.1818 -E_dihed = 0.3166 E_impro = 0.0000 E_vdwl = 762.9103 -E_coul = 14688.2645 E_long = -19514.1261 Press = -764.3229 -Volume = 10983.5402 -SHAKE stats (type/ave/delta) on step 1935000 - 2 1.08996 5.27161e-07 - 4 0.944962 0 - 5 0.999961 5.62967e-06 - 6 109.47 0.000447952 ----------------- Step 1935000 ----- CPU = 6380.1047 (sec) ---------------- -TotEng = -3337.8367 KinEng = 649.3621 Temp = 299.7902 -PotEng = -3987.1988 E_bond = 0.2550 E_angle = 4.3441 -E_dihed = 0.7617 E_impro = 0.0000 E_vdwl = 770.5168 -E_coul = 14749.4709 E_long = -19512.5473 Press = -211.7633 -Volume = 11188.0503 -SHAKE stats (type/ave/delta) on step 1940000 - 2 1.08997 2.01781e-07 - 4 0.944977 0 - 5 0.999977 5.27798e-06 - 6 109.47 0.00058318 ----------------- Step 1940000 ----- CPU = 6396.7932 (sec) ---------------- -TotEng = -3378.7966 KinEng = 636.2137 Temp = 293.7199 -PotEng = -4015.0102 E_bond = 0.1592 E_angle = 4.9828 -E_dihed = 0.4262 E_impro = 0.0000 E_vdwl = 788.4836 -E_coul = 14702.8648 E_long = -19511.9268 Press = -19.0946 -Volume = 11077.8809 -SHAKE stats (type/ave/delta) on step 1945000 - 2 1.09002 1.4701e-06 - 4 0.945013 0 - 5 1.00001 8.886e-06 - 6 109.47 0.00111802 ----------------- Step 1945000 ----- CPU = 6413.7938 (sec) ---------------- -TotEng = -3420.2031 KinEng = 654.1661 Temp = 302.0080 -PotEng = -4074.3692 E_bond = 0.4580 E_angle = 2.9935 -E_dihed = 0.9754 E_impro = 0.0000 E_vdwl = 762.7256 -E_coul = 14669.1270 E_long = -19510.6487 Press = -469.8140 -Volume = 10814.9971 -SHAKE stats (type/ave/delta) on step 1950000 - 2 1.09014 7.30325e-07 - 4 0.945123 0 - 5 1.00013 6.33701e-06 - 6 109.47 0.000612406 ----------------- Step 1950000 ----- CPU = 6430.9659 (sec) ---------------- -TotEng = -3376.7629 KinEng = 609.0875 Temp = 281.1966 -PotEng = -3985.8504 E_bond = 0.1761 E_angle = 3.7016 -E_dihed = 1.3416 E_impro = 0.0000 E_vdwl = 770.6387 -E_coul = 14749.8028 E_long = -19511.5112 Press = 278.8013 -Volume = 10968.6569 -SHAKE stats (type/ave/delta) on step 1955000 - 2 1.08998 1.48468e-07 - 4 0.94498 0 - 5 0.99998 3.73217e-06 - 6 109.47 0.000480051 ----------------- Step 1955000 ----- CPU = 6448.3114 (sec) ---------------- -TotEng = -3321.0039 KinEng = 633.0808 Temp = 292.2736 -PotEng = -3954.0847 E_bond = 3.6844 E_angle = 3.4744 -E_dihed = 1.1021 E_impro = 0.0000 E_vdwl = 777.4326 -E_coul = 14772.2736 E_long = -19512.0517 Press = 693.4869 -Volume = 10789.0521 -SHAKE stats (type/ave/delta) on step 1960000 - 2 1.0901 4.99726e-07 - 4 0.945085 0 - 5 1.00009 5.57919e-06 - 6 109.47 0.000495648 ----------------- Step 1960000 ----- CPU = 6465.8916 (sec) ---------------- -TotEng = -3318.7492 KinEng = 662.6386 Temp = 305.9195 -PotEng = -3981.3878 E_bond = 1.2305 E_angle = 3.5560 -E_dihed = 0.2364 E_impro = 0.0000 E_vdwl = 724.0190 -E_coul = 14802.3309 E_long = -19512.7606 Press = -404.7056 -Volume = 10701.8092 -SHAKE stats (type/ave/delta) on step 1965000 - 2 1.08997 3.07324e-06 - 4 0.944976 0 - 5 0.999978 1.3546e-05 - 6 109.47 0.00129362 ----------------- Step 1965000 ----- CPU = 6483.1345 (sec) ---------------- -TotEng = -3413.0454 KinEng = 616.8794 Temp = 284.7939 -PotEng = -4029.9248 E_bond = 0.2306 E_angle = 3.9826 -E_dihed = 0.2964 E_impro = 0.0000 E_vdwl = 747.9056 -E_coul = 14730.9453 E_long = -19513.2853 Press = -408.2787 -Volume = 10741.5262 -SHAKE stats (type/ave/delta) on step 1970000 - 2 1.08989 2.30901e-07 - 4 0.944902 0 - 5 0.999897 3.26377e-06 - 6 109.47 0.00036734 ----------------- Step 1970000 ----- CPU = 6499.5811 (sec) ---------------- -TotEng = -3368.4365 KinEng = 638.4154 Temp = 294.7364 -PotEng = -4006.8519 E_bond = 0.0384 E_angle = 1.6043 -E_dihed = 0.8572 E_impro = 0.0000 E_vdwl = 798.4551 -E_coul = 14704.3980 E_long = -19512.2049 Press = 555.7354 -Volume = 10869.4128 -SHAKE stats (type/ave/delta) on step 1975000 - 2 1.0899 1.46704e-07 - 4 0.944911 0 - 5 0.999906 4.98048e-06 - 6 109.47 0.000416649 ----------------- Step 1975000 ----- CPU = 6516.0451 (sec) ---------------- -TotEng = -3304.9518 KinEng = 656.5985 Temp = 303.1310 -PotEng = -3961.5503 E_bond = 0.0219 E_angle = 4.6168 -E_dihed = 0.9068 E_impro = 0.0000 E_vdwl = 769.1442 -E_coul = 14776.4159 E_long = -19512.6558 Press = 588.3129 -Volume = 10732.9053 -SHAKE stats (type/ave/delta) on step 1980000 - 2 1.0899 1.6323e-06 - 4 0.944913 0 - 5 0.999909 1.17229e-05 - 6 109.47 0.000787998 ----------------- Step 1980000 ----- CPU = 6532.6919 (sec) ---------------- -TotEng = -3368.3145 KinEng = 604.7414 Temp = 279.1902 -PotEng = -3973.0559 E_bond = 2.6222 E_angle = 2.8302 -E_dihed = 1.4423 E_impro = 0.0000 E_vdwl = 703.2093 -E_coul = 14828.5242 E_long = -19511.6841 Press = -1196.1222 -Volume = 11064.7050 -SHAKE stats (type/ave/delta) on step 1985000 - 2 1.08988 1.93539e-06 - 4 0.944893 0 - 5 0.999887 6.01261e-06 - 6 109.47 0.000631023 ----------------- Step 1985000 ----- CPU = 6549.2017 (sec) ---------------- -TotEng = -3310.9103 KinEng = 678.9499 Temp = 313.4499 -PotEng = -3989.8603 E_bond = 0.7019 E_angle = 2.8634 -E_dihed = 0.5568 E_impro = 0.0000 E_vdwl = 781.9117 -E_coul = 14736.3696 E_long = -19512.2637 Press = 31.9553 -Volume = 11046.6706 -SHAKE stats (type/ave/delta) on step 1990000 - 2 1.09002 1.09982e-07 - 4 0.945018 0 - 5 1.00002 4.45731e-06 - 6 109.47 0.000349509 ----------------- Step 1990000 ----- CPU = 6565.9362 (sec) ---------------- -TotEng = -3356.8097 KinEng = 638.5644 Temp = 294.8052 -PotEng = -3995.3741 E_bond = 0.0890 E_angle = 1.6410 -E_dihed = 0.1482 E_impro = 0.0000 E_vdwl = 733.2787 -E_coul = 14780.9666 E_long = -19511.4976 Press = -737.9108 -Volume = 10945.8784 -SHAKE stats (type/ave/delta) on step 1995000 - 2 1.08979 2.83458e-07 - 4 0.944817 0 - 5 0.999807 4.15407e-06 - 6 109.47 0.000372194 ----------------- Step 1995000 ----- CPU = 6582.7736 (sec) ---------------- -TotEng = -3375.8344 KinEng = 624.3968 Temp = 288.2645 -PotEng = -4000.2312 E_bond = 0.1706 E_angle = 2.2810 -E_dihed = 1.0771 E_impro = 0.0000 E_vdwl = 801.2163 -E_coul = 14707.1073 E_long = -19512.0836 Press = 528.0814 -Volume = 10936.5990 -SHAKE stats (type/ave/delta) on step 2000000 - 2 1.0899 1.61811e-06 - 4 0.944917 0 - 5 0.999913 8.89618e-06 - 6 109.47 0.000664296 ----------------- Step 2000000 ----- CPU = 6599.2434 (sec) ---------------- -TotEng = -3303.5021 KinEng = 668.3174 Temp = 308.5412 -PotEng = -3971.8194 E_bond = 0.5456 E_angle = 4.1823 -E_dihed = 1.4825 E_impro = 0.0000 E_vdwl = 754.2972 -E_coul = 14778.8344 E_long = -19511.1616 Press = -820.8377 -Volume = 11375.2720 -SHAKE stats (type/ave/delta) on step 2005000 - 2 1.08992 9.13089e-07 - 4 0.944932 0 - 5 0.999929 1.08304e-05 - 6 109.47 0.000740484 ----------------- Step 2005000 ----- CPU = 6614.7189 (sec) ---------------- -TotEng = -3326.6445 KinEng = 656.8381 Temp = 303.2416 -PotEng = -3983.4826 E_bond = 0.1414 E_angle = 7.0850 -E_dihed = 1.5248 E_impro = 0.0000 E_vdwl = 763.1925 -E_coul = 14754.7345 E_long = -19510.1608 Press = -74.5278 -Volume = 11065.9162 -SHAKE stats (type/ave/delta) on step 2010000 - 2 1.08993 5.86183e-08 - 4 0.944939 0 - 5 0.999937 4.48647e-06 - 6 109.47 0.000360749 ----------------- Step 2010000 ----- CPU = 6630.4206 (sec) ---------------- -TotEng = -3317.2882 KinEng = 689.1978 Temp = 318.1811 -PotEng = -4006.4860 E_bond = 0.7918 E_angle = 4.0042 -E_dihed = 0.9402 E_impro = 0.0000 E_vdwl = 781.8497 -E_coul = 14718.2492 E_long = -19512.3211 Press = 3.9850 -Volume = 11125.7271 -SHAKE stats (type/ave/delta) on step 2015000 - 2 1.08992 7.27297e-07 - 4 0.94493 0 - 5 0.999927 5.95361e-06 - 6 109.47 0.000533561 ----------------- Step 2015000 ----- CPU = 6645.8649 (sec) ---------------- -TotEng = -3353.7431 KinEng = 668.7161 Temp = 308.7253 -PotEng = -4022.4592 E_bond = 0.8560 E_angle = 2.0724 -E_dihed = 1.0321 E_impro = 0.0000 E_vdwl = 804.8374 -E_coul = 14682.0229 E_long = -19513.2799 Press = 571.1476 -Volume = 11038.2912 -SHAKE stats (type/ave/delta) on step 2020000 - 2 1.09004 6.41371e-06 - 4 0.945034 0 - 5 1.00004 1.65963e-05 - 6 109.47 0.00164011 ----------------- Step 2020000 ----- CPU = 6661.2298 (sec) ---------------- -TotEng = -3358.4293 KinEng = 672.3815 Temp = 310.4175 -PotEng = -4030.8108 E_bond = 1.0203 E_angle = 3.9201 -E_dihed = 1.3722 E_impro = 0.0000 E_vdwl = 708.6454 -E_coul = 14765.2414 E_long = -19511.0102 Press = -1352.4597 -Volume = 10894.4237 -SHAKE stats (type/ave/delta) on step 2025000 - 2 1.09004 9.50027e-07 - 4 0.945033 0 - 5 1.00004 6.78281e-06 - 6 109.47 0.000618777 ----------------- Step 2025000 ----- CPU = 6676.4840 (sec) ---------------- -TotEng = -3312.4007 KinEng = 669.8683 Temp = 309.2572 -PotEng = -3982.2690 E_bond = 0.3038 E_angle = 3.8928 -E_dihed = 0.1310 E_impro = 0.0000 E_vdwl = 786.7376 -E_coul = 14737.3028 E_long = -19510.6370 Press = 620.8818 -Volume = 10797.5887 -SHAKE stats (type/ave/delta) on step 2030000 - 2 1.09004 1.8774e-06 - 4 0.945038 0 - 5 1.00004 6.76473e-06 - 6 109.47 0.000696526 ----------------- Step 2030000 ----- CPU = 6692.8729 (sec) ---------------- -TotEng = -3255.7256 KinEng = 635.9091 Temp = 293.5793 -PotEng = -3891.6347 E_bond = 1.5297 E_angle = 5.1364 -E_dihed = 0.1895 E_impro = 0.0000 E_vdwl = 680.8214 -E_coul = 14931.3981 E_long = -19510.7098 Press = -775.2504 -Volume = 10861.2314 -SHAKE stats (type/ave/delta) on step 2035000 - 2 1.09 1.65261e-06 - 4 0.944999 0 - 5 1 8.86545e-06 - 6 109.47 0.000652926 ----------------- Step 2035000 ----- CPU = 6709.3956 (sec) ---------------- -TotEng = -3311.3788 KinEng = 669.0827 Temp = 308.8946 -PotEng = -3980.4615 E_bond = 0.4687 E_angle = 5.7520 -E_dihed = 0.3396 E_impro = 0.0000 E_vdwl = 795.6444 -E_coul = 14727.6557 E_long = -19510.3219 Press = 500.6096 -Volume = 11161.8085 -SHAKE stats (type/ave/delta) on step 2040000 - 2 1.08989 2.26101e-06 - 4 0.944903 0 - 5 0.999898 6.68504e-06 - 6 109.47 0.000521516 ----------------- Step 2040000 ----- CPU = 6725.9079 (sec) ---------------- -TotEng = -3315.8916 KinEng = 630.2413 Temp = 290.9627 -PotEng = -3946.1328 E_bond = 1.0757 E_angle = 5.1655 -E_dihed = 0.5871 E_impro = 0.0000 E_vdwl = 729.4047 -E_coul = 14828.2100 E_long = -19510.5758 Press = -723.2509 -Volume = 11204.1665 -SHAKE stats (type/ave/delta) on step 2045000 - 2 1.09007 9.38291e-07 - 4 0.945065 0 - 5 1.00007 8.60052e-06 - 6 109.47 0.000774308 ----------------- Step 2045000 ----- CPU = 6742.3711 (sec) ---------------- -TotEng = -3360.3237 KinEng = 627.8304 Temp = 289.8497 -PotEng = -3988.1542 E_bond = 0.0749 E_angle = 4.9626 -E_dihed = 0.1600 E_impro = 0.0000 E_vdwl = 761.5831 -E_coul = 14756.8552 E_long = -19511.7900 Press = -155.2502 -Volume = 10925.7957 -SHAKE stats (type/ave/delta) on step 2050000 - 2 1.08999 8.0654e-07 - 4 0.944994 0 - 5 0.999994 9.19963e-06 - 6 109.47 0.000746602 ----------------- Step 2050000 ----- CPU = 6758.7668 (sec) ---------------- -TotEng = -3331.0365 KinEng = 671.2489 Temp = 309.8946 -PotEng = -4002.2853 E_bond = 2.1205 E_angle = 3.9064 -E_dihed = 0.7248 E_impro = 0.0000 E_vdwl = 734.0738 -E_coul = 14768.3019 E_long = -19511.4127 Press = -200.4542 -Volume = 10715.9227 -SHAKE stats (type/ave/delta) on step 2055000 - 2 1.09008 1.14923e-06 - 4 0.945068 0 - 5 1.00007 7.45819e-06 - 6 109.47 0.000558633 ----------------- Step 2055000 ----- CPU = 6774.9611 (sec) ---------------- -TotEng = -3375.6013 KinEng = 645.0161 Temp = 297.7838 -PotEng = -4020.6174 E_bond = 0.0787 E_angle = 3.1411 -E_dihed = 0.4679 E_impro = 0.0000 E_vdwl = 760.1986 -E_coul = 14726.2592 E_long = -19510.7629 Press = -249.1597 -Volume = 10930.9517 -SHAKE stats (type/ave/delta) on step 2060000 - 2 1.09 1.64818e-06 - 4 0.945003 0 - 5 1 8.6375e-06 - 6 109.47 0.000762168 ----------------- Step 2060000 ----- CPU = 6790.9493 (sec) ---------------- -TotEng = -3389.3605 KinEng = 646.7117 Temp = 298.5666 -PotEng = -4036.0722 E_bond = 0.7687 E_angle = 5.6309 -E_dihed = 1.3766 E_impro = 0.0000 E_vdwl = 788.6075 -E_coul = 14681.8646 E_long = -19514.3205 Press = -247.9644 -Volume = 11107.7181 -SHAKE stats (type/ave/delta) on step 2065000 - 2 1.09 1.0024e-06 - 4 0.945002 0 - 5 1 5.37811e-06 - 6 109.47 0.000411224 ----------------- Step 2065000 ----- CPU = 6807.4384 (sec) ---------------- -TotEng = -3325.4620 KinEng = 660.5502 Temp = 304.9554 -PotEng = -3986.0123 E_bond = 0.5517 E_angle = 3.5530 -E_dihed = 0.2012 E_impro = 0.0000 E_vdwl = 749.4812 -E_coul = 14773.0569 E_long = -19512.8562 Press = -481.8974 -Volume = 11033.3030 -SHAKE stats (type/ave/delta) on step 2070000 - 2 1.08995 2.021e-06 - 4 0.94496 0 - 5 0.999959 1.02328e-05 - 6 109.47 0.000933059 ----------------- Step 2070000 ----- CPU = 6823.9080 (sec) ---------------- -TotEng = -3355.0552 KinEng = 634.2660 Temp = 292.8208 -PotEng = -3989.3212 E_bond = 0.6592 E_angle = 4.5766 -E_dihed = 1.7735 E_impro = 0.0000 E_vdwl = 798.1230 -E_coul = 14717.6843 E_long = -19512.1379 Press = 884.5812 -Volume = 10771.0432 -SHAKE stats (type/ave/delta) on step 2075000 - 2 1.09005 4.2869e-07 - 4 0.945043 0 - 5 1.00005 4.53533e-06 - 6 109.47 0.000468027 ----------------- Step 2075000 ----- CPU = 6840.4418 (sec) ---------------- -TotEng = -3340.9245 KinEng = 638.7180 Temp = 294.8761 -PotEng = -3979.6425 E_bond = 1.3299 E_angle = 4.3148 -E_dihed = 0.5129 E_impro = 0.0000 E_vdwl = 700.5735 -E_coul = 14826.5806 E_long = -19512.9541 Press = -1864.5155 -Volume = 11216.3182 -SHAKE stats (type/ave/delta) on step 2080000 - 2 1.08989 1.88189e-06 - 4 0.944902 0 - 5 0.999898 5.95718e-06 - 6 109.47 0.000781305 ----------------- Step 2080000 ----- CPU = 6856.9546 (sec) ---------------- -TotEng = -3374.2918 KinEng = 665.8435 Temp = 307.3991 -PotEng = -4040.1354 E_bond = 1.0422 E_angle = 2.3561 -E_dihed = 0.9032 E_impro = 0.0000 E_vdwl = 739.6634 -E_coul = 14724.8651 E_long = -19508.9654 Press = -779.3082 -Volume = 10893.5306 -SHAKE stats (type/ave/delta) on step 2085000 - 2 1.09003 1.55592e-06 - 4 0.945023 0 - 5 1.00003 6.26506e-06 - 6 109.47 0.000701372 ----------------- Step 2085000 ----- CPU = 6873.4929 (sec) ---------------- -TotEng = -3327.5714 KinEng = 664.3295 Temp = 306.7002 -PotEng = -3991.9009 E_bond = 1.9135 E_angle = 5.4831 -E_dihed = 1.2872 E_impro = 0.0000 E_vdwl = 754.3941 -E_coul = 14753.8134 E_long = -19508.7922 Press = -24.7718 -Volume = 10903.5013 -SHAKE stats (type/ave/delta) on step 2090000 - 2 1.08997 5.22296e-07 - 4 0.944975 0 - 5 0.999974 5.85966e-06 - 6 109.47 0.000460519 ----------------- Step 2090000 ----- CPU = 6889.9807 (sec) ---------------- -TotEng = -3331.4355 KinEng = 659.1870 Temp = 304.3260 -PotEng = -3990.6224 E_bond = 0.8227 E_angle = 4.8331 -E_dihed = 1.3431 E_impro = 0.0000 E_vdwl = 751.2158 -E_coul = 14765.4645 E_long = -19514.3017 Press = -392.1298 -Volume = 11095.9079 -SHAKE stats (type/ave/delta) on step 2095000 - 2 1.08993 7.55031e-07 - 4 0.944938 0 - 5 0.999935 6.03406e-06 - 6 109.47 0.000435085 ----------------- Step 2095000 ----- CPU = 6906.4878 (sec) ---------------- -TotEng = -3382.8787 KinEng = 641.2443 Temp = 296.0424 -PotEng = -4024.1230 E_bond = 0.4222 E_angle = 7.2412 -E_dihed = 0.4037 E_impro = 0.0000 E_vdwl = 846.6877 -E_coul = 14631.6852 E_long = -19510.5630 Press = 1069.6973 -Volume = 11102.3350 -SHAKE stats (type/ave/delta) on step 2100000 - 2 1.09003 9.18338e-07 - 4 0.945025 0 - 5 1.00003 3.98848e-06 - 6 109.47 0.000427326 ----------------- Step 2100000 ----- CPU = 6923.0933 (sec) ---------------- -TotEng = -3319.8232 KinEng = 636.5571 Temp = 293.8785 -PotEng = -3956.3804 E_bond = 1.2098 E_angle = 4.8052 -E_dihed = 0.4435 E_impro = 0.0000 E_vdwl = 758.2532 -E_coul = 14792.8240 E_long = -19513.9160 Press = -266.5782 -Volume = 11058.9951 -SHAKE stats (type/ave/delta) on step 2105000 - 2 1.08996 1.11745e-06 - 4 0.944965 0 - 5 0.999964 5.20504e-06 - 6 109.47 0.000543108 ----------------- Step 2105000 ----- CPU = 6939.7697 (sec) ---------------- -TotEng = -3249.0017 KinEng = 662.8215 Temp = 306.0040 -PotEng = -3911.8233 E_bond = 0.2952 E_angle = 3.9603 -E_dihed = 0.1986 E_impro = 0.0000 E_vdwl = 734.5168 -E_coul = 14858.9324 E_long = -19509.7265 Press = -262.8250 -Volume = 11138.4182 -SHAKE stats (type/ave/delta) on step 2110000 - 2 1.09006 3.69276e-06 - 4 0.945055 0 - 5 1.00006 9.45829e-06 - 6 109.47 0.000951951 ----------------- Step 2110000 ----- CPU = 6956.7510 (sec) ---------------- -TotEng = -3427.7392 KinEng = 652.7335 Temp = 301.3466 -PotEng = -4080.4727 E_bond = 0.0024 E_angle = 5.3476 -E_dihed = 0.4044 E_impro = 0.0000 E_vdwl = 758.2092 -E_coul = 14668.0999 E_long = -19512.5361 Press = -758.5565 -Volume = 10921.3522 -SHAKE stats (type/ave/delta) on step 2115000 - 2 1.09 1.06979e-06 - 4 0.945 0 - 5 1 6.50905e-06 - 6 109.47 0.000544789 ----------------- Step 2115000 ----- CPU = 6973.6956 (sec) ---------------- -TotEng = -3347.5213 KinEng = 660.9306 Temp = 305.1310 -PotEng = -4008.4519 E_bond = 1.0689 E_angle = 4.2128 -E_dihed = 0.3574 E_impro = 0.0000 E_vdwl = 760.9394 -E_coul = 14736.2373 E_long = -19511.2678 Press = -543.1429 -Volume = 11145.1508 -SHAKE stats (type/ave/delta) on step 2120000 - 2 1.09001 2.47325e-06 - 4 0.94501 0 - 5 1.00001 7.04276e-06 - 6 109.47 0.000519549 ----------------- Step 2120000 ----- CPU = 6990.6180 (sec) ---------------- -TotEng = -3381.1367 KinEng = 616.0473 Temp = 284.4098 -PotEng = -3997.1840 E_bond = 0.0871 E_angle = 4.1665 -E_dihed = 0.4973 E_impro = 0.0000 E_vdwl = 757.6911 -E_coul = 14749.5324 E_long = -19509.1584 Press = -447.6729 -Volume = 11039.1997 -SHAKE stats (type/ave/delta) on step 2125000 - 2 1.08996 2.34101e-07 - 4 0.944966 0 - 5 0.999965 3.39569e-06 - 6 109.47 0.000352313 ----------------- Step 2125000 ----- CPU = 7007.5831 (sec) ---------------- -TotEng = -3345.8077 KinEng = 650.5348 Temp = 300.3316 -PotEng = -3996.3425 E_bond = 0.0013 E_angle = 6.7886 -E_dihed = 1.1543 E_impro = 0.0000 E_vdwl = 702.1009 -E_coul = 14804.9102 E_long = -19511.2978 Press = -1146.9373 -Volume = 10949.3248 -SHAKE stats (type/ave/delta) on step 2130000 - 2 1.09012 2.34405e-06 - 4 0.945104 0 - 5 1.00011 5.93524e-06 - 6 109.47 0.000418236 ----------------- Step 2130000 ----- CPU = 7023.3132 (sec) ---------------- -TotEng = -3372.6054 KinEng = 641.6594 Temp = 296.2341 -PotEng = -4014.2648 E_bond = 0.2719 E_angle = 4.4212 -E_dihed = 0.3250 E_impro = 0.0000 E_vdwl = 760.5570 -E_coul = 14730.6093 E_long = -19510.4492 Press = -316.1642 -Volume = 11065.6750 -SHAKE stats (type/ave/delta) on step 2135000 - 2 1.08998 2.19288e-06 - 4 0.944983 0 - 5 0.999982 5.94064e-06 - 6 109.47 0.000577224 ----------------- Step 2135000 ----- CPU = 7038.9533 (sec) ---------------- -TotEng = -3317.2920 KinEng = 647.7524 Temp = 299.0470 -PotEng = -3965.0444 E_bond = 0.2683 E_angle = 7.6485 -E_dihed = 0.1332 E_impro = 0.0000 E_vdwl = 749.8749 -E_coul = 14788.3290 E_long = -19511.2983 Press = -391.0497 -Volume = 11104.0579 -SHAKE stats (type/ave/delta) on step 2140000 - 2 1.08994 5.85899e-07 - 4 0.944951 0 - 5 0.999949 3.8853e-06 - 6 109.47 0.000379124 ----------------- Step 2140000 ----- CPU = 7054.5571 (sec) ---------------- -TotEng = -3344.6136 KinEng = 654.5254 Temp = 302.1739 -PotEng = -3999.1390 E_bond = 0.0434 E_angle = 2.8739 -E_dihed = 0.1674 E_impro = 0.0000 E_vdwl = 753.0116 -E_coul = 14759.7053 E_long = -19514.9406 Press = -338.0558 -Volume = 11043.0178 -SHAKE stats (type/ave/delta) on step 2145000 - 2 1.09002 3.25593e-07 - 4 0.945017 0 - 5 1.00002 3.91649e-06 - 6 109.47 0.000385553 ----------------- Step 2145000 ----- CPU = 7069.7512 (sec) ---------------- -TotEng = -3301.4495 KinEng = 651.6105 Temp = 300.8282 -PotEng = -3953.0600 E_bond = 1.1082 E_angle = 7.3340 -E_dihed = 0.3445 E_impro = 0.0000 E_vdwl = 714.1201 -E_coul = 14832.8783 E_long = -19508.8451 Press = -1089.4137 -Volume = 11043.0026 -SHAKE stats (type/ave/delta) on step 2150000 - 2 1.08995 1.45625e-06 - 4 0.944957 0 - 5 0.999955 7.04183e-06 - 6 109.47 0.000787706 ----------------- Step 2150000 ----- CPU = 7084.8673 (sec) ---------------- -TotEng = -3355.0501 KinEng = 652.0678 Temp = 301.0393 -PotEng = -4007.1179 E_bond = 1.9156 E_angle = 2.0869 -E_dihed = 0.2596 E_impro = 0.0000 E_vdwl = 760.6793 -E_coul = 14741.4431 E_long = -19513.5024 Press = 387.9165 -Volume = 10800.3131 -SHAKE stats (type/ave/delta) on step 2155000 - 2 1.09019 4.86059e-07 - 4 0.945161 0 - 5 1.00017 4.97655e-06 - 6 109.47 0.000396439 ----------------- Step 2155000 ----- CPU = 7100.9070 (sec) ---------------- -TotEng = -3320.8885 KinEng = 645.4184 Temp = 297.9695 -PotEng = -3966.3069 E_bond = 0.0544 E_angle = 5.3441 -E_dihed = 1.9110 E_impro = 0.0000 E_vdwl = 700.4922 -E_coul = 14836.5902 E_long = -19510.6989 Press = -1053.0282 -Volume = 10947.0325 -SHAKE stats (type/ave/delta) on step 2160000 - 2 1.09002 2.50644e-06 - 4 0.94502 0 - 5 1.00002 9.89236e-06 - 6 109.47 0.000993539 ----------------- Step 2160000 ----- CPU = 7117.5604 (sec) ---------------- -TotEng = -3323.1040 KinEng = 634.8153 Temp = 293.0744 -PotEng = -3957.9193 E_bond = 2.0570 E_angle = 3.9943 -E_dihed = 1.4726 E_impro = 0.0000 E_vdwl = 701.3485 -E_coul = 14843.1531 E_long = -19509.9448 Press = -1479.4202 -Volume = 11052.8346 -SHAKE stats (type/ave/delta) on step 2165000 - 2 1.09004 8.64495e-07 - 4 0.945033 0 - 5 1.00004 5.31673e-06 - 6 109.47 0.000499385 ----------------- Step 2165000 ----- CPU = 7134.6983 (sec) ---------------- -TotEng = -3402.6025 KinEng = 650.7805 Temp = 300.4450 -PotEng = -4053.3829 E_bond = 1.6998 E_angle = 3.0704 -E_dihed = 0.2697 E_impro = 0.0000 E_vdwl = 761.3278 -E_coul = 14689.6708 E_long = -19509.4214 Press = -927.5845 -Volume = 11291.8472 -SHAKE stats (type/ave/delta) on step 2170000 - 2 1.08998 1.59593e-07 - 4 0.944982 0 - 5 0.999982 5.60691e-06 - 6 109.47 0.000359423 ----------------- Step 2170000 ----- CPU = 7151.6271 (sec) ---------------- -TotEng = -3309.4792 KinEng = 665.2887 Temp = 307.1430 -PotEng = -3974.7679 E_bond = 0.4459 E_angle = 4.5921 -E_dihed = 0.5707 E_impro = 0.0000 E_vdwl = 733.6340 -E_coul = 14798.5765 E_long = -19512.5873 Press = -845.7246 -Volume = 10989.1774 -SHAKE stats (type/ave/delta) on step 2175000 - 2 1.08997 3.08246e-08 - 4 0.944972 1.55431e-15 - 5 0.999972 4.1338e-06 - 6 109.47 0.000383419 ----------------- Step 2175000 ----- CPU = 7168.1787 (sec) ---------------- -TotEng = -3349.0893 KinEng = 670.7946 Temp = 309.6849 -PotEng = -4019.8840 E_bond = 0.1811 E_angle = 3.2891 -E_dihed = 0.2203 E_impro = 0.0000 E_vdwl = 778.4882 -E_coul = 14706.6215 E_long = -19508.6842 Press = -44.7913 -Volume = 11045.2823 -SHAKE stats (type/ave/delta) on step 2180000 - 2 1.08995 1.02261e-06 - 4 0.944958 0 - 5 0.999957 9.78234e-06 - 6 109.47 0.00071011 ----------------- Step 2180000 ----- CPU = 7184.7588 (sec) ---------------- -TotEng = -3411.9610 KinEng = 602.2460 Temp = 278.0381 -PotEng = -4014.2069 E_bond = 0.2172 E_angle = 4.4574 -E_dihed = 0.3588 E_impro = 0.0000 E_vdwl = 768.5731 -E_coul = 14722.5467 E_long = -19510.3602 Press = -581.6204 -Volume = 11176.2236 -SHAKE stats (type/ave/delta) on step 2185000 - 2 1.08986 1.8893e-06 - 4 0.94488 0 - 5 0.999874 7.83423e-06 - 6 109.47 0.000779773 ----------------- Step 2185000 ----- CPU = 7201.2567 (sec) ---------------- -TotEng = -3338.8403 KinEng = 646.4387 Temp = 298.4405 -PotEng = -3985.2790 E_bond = 0.2246 E_angle = 2.8743 -E_dihed = 0.6693 E_impro = 0.0000 E_vdwl = 766.5649 -E_coul = 14756.3410 E_long = -19511.9531 Press = -120.6141 -Volume = 11098.1898 -SHAKE stats (type/ave/delta) on step 2190000 - 2 1.08999 1.9369e-06 - 4 0.944991 0 - 5 0.999992 5.98951e-06 - 6 109.47 0.000662089 ----------------- Step 2190000 ----- CPU = 7218.1108 (sec) ---------------- -TotEng = -3348.9371 KinEng = 663.3017 Temp = 306.2257 -PotEng = -4012.2388 E_bond = 1.8714 E_angle = 2.0287 -E_dihed = 0.6721 E_impro = 0.0000 E_vdwl = 742.5523 -E_coul = 14752.8707 E_long = -19512.2339 Press = -293.9876 -Volume = 10799.4250 -SHAKE stats (type/ave/delta) on step 2195000 - 2 1.08996 8.57696e-07 - 4 0.944968 0 - 5 0.999966 8.11592e-06 - 6 109.47 0.000931669 ----------------- Step 2195000 ----- CPU = 7235.0902 (sec) ---------------- -TotEng = -3385.9372 KinEng = 632.6277 Temp = 292.0644 -PotEng = -4018.5649 E_bond = 0.0267 E_angle = 3.6159 -E_dihed = 0.3153 E_impro = 0.0000 E_vdwl = 812.6217 -E_coul = 14677.7534 E_long = -19512.8980 Press = 829.8772 -Volume = 10762.6101 -SHAKE stats (type/ave/delta) on step 2200000 - 2 1.09001 2.87976e-06 - 4 0.945011 0 - 5 1.00001 1.01524e-05 - 6 109.47 0.00100662 ----------------- Step 2200000 ----- CPU = 7251.8902 (sec) ---------------- -TotEng = -3340.2461 KinEng = 646.4533 Temp = 298.4473 -PotEng = -3986.6994 E_bond = 0.0978 E_angle = 2.5774 -E_dihed = 1.3500 E_impro = 0.0000 E_vdwl = 863.8515 -E_coul = 14656.1211 E_long = -19510.6972 Press = 1805.1466 -Volume = 10951.6259 -SHAKE stats (type/ave/delta) on step 2205000 - 2 1.09002 2.43018e-06 - 4 0.945015 0 - 5 1.00002 1.05573e-05 - 6 109.47 0.000686955 ----------------- Step 2205000 ----- CPU = 7268.9157 (sec) ---------------- -TotEng = -3317.3373 KinEng = 648.3292 Temp = 299.3133 -PotEng = -3965.6664 E_bond = 0.3295 E_angle = 3.7801 -E_dihed = 0.8136 E_impro = 0.0000 E_vdwl = 738.7482 -E_coul = 14800.0734 E_long = -19509.4114 Press = -204.0888 -Volume = 10863.9330 -SHAKE stats (type/ave/delta) on step 2210000 - 2 1.09001 5.9768e-07 - 4 0.945008 0 - 5 1.00001 4.87442e-06 - 6 109.47 0.000432223 ----------------- Step 2210000 ----- CPU = 7285.7496 (sec) ---------------- -TotEng = -3373.1059 KinEng = 644.5394 Temp = 297.5637 -PotEng = -4017.6453 E_bond = 0.3673 E_angle = 6.4312 -E_dihed = 1.0848 E_impro = 0.0000 E_vdwl = 803.9387 -E_coul = 14681.1777 E_long = -19510.6451 Press = 422.1299 -Volume = 10974.3890 -SHAKE stats (type/ave/delta) on step 2215000 - 2 1.0901 2.90079e-06 - 4 0.945092 0 - 5 1.0001 6.5598e-06 - 6 109.47 0.000595545 ----------------- Step 2215000 ----- CPU = 7302.7648 (sec) ---------------- -TotEng = -3355.5756 KinEng = 654.9156 Temp = 302.3541 -PotEng = -4010.4913 E_bond = 0.7470 E_angle = 3.2403 -E_dihed = 0.6189 E_impro = 0.0000 E_vdwl = 780.0247 -E_coul = 14716.5361 E_long = -19511.6582 Press = -92.6586 -Volume = 11045.9866 -SHAKE stats (type/ave/delta) on step 2220000 - 2 1.08998 2.5922e-06 - 4 0.944987 0 - 5 0.999987 1.05262e-05 - 6 109.47 0.000650247 ----------------- Step 2220000 ----- CPU = 7319.9049 (sec) ---------------- -TotEng = -3347.8681 KinEng = 647.3091 Temp = 298.8424 -PotEng = -3995.1772 E_bond = 0.0635 E_angle = 4.0804 -E_dihed = 0.7005 E_impro = 0.0000 E_vdwl = 829.2893 -E_coul = 14683.0652 E_long = -19512.3761 Press = 1223.2191 -Volume = 10954.7237 -SHAKE stats (type/ave/delta) on step 2225000 - 2 1.08997 1.77956e-06 - 4 0.944977 0 - 5 0.999977 1.11477e-05 - 6 109.47 0.000851507 ----------------- Step 2225000 ----- CPU = 7336.4679 (sec) ---------------- -TotEng = -3328.0103 KinEng = 674.2216 Temp = 311.2670 -PotEng = -4002.2319 E_bond = 0.5057 E_angle = 3.9360 -E_dihed = 0.2482 E_impro = 0.0000 E_vdwl = 724.1475 -E_coul = 14780.2041 E_long = -19511.2734 Press = -1073.5892 -Volume = 11179.1856 -SHAKE stats (type/ave/delta) on step 2230000 - 2 1.09001 1.10988e-06 - 4 0.945006 0 - 5 1.00001 7.02409e-06 - 6 109.47 0.000585852 ----------------- Step 2230000 ----- CPU = 7352.5684 (sec) ---------------- -TotEng = -3322.6616 KinEng = 686.6770 Temp = 317.0173 -PotEng = -4009.3386 E_bond = 0.2957 E_angle = 5.2905 -E_dihed = 1.0261 E_impro = 0.0000 E_vdwl = 742.1240 -E_coul = 14751.6920 E_long = -19509.7669 Press = -397.3695 -Volume = 10865.0144 -SHAKE stats (type/ave/delta) on step 2235000 - 2 1.08993 7.41621e-07 - 4 0.94494 0 - 5 0.999937 3.89517e-06 - 6 109.47 0.000377526 ----------------- Step 2235000 ----- CPU = 7368.5681 (sec) ---------------- -TotEng = -3329.0646 KinEng = 634.0188 Temp = 292.7067 -PotEng = -3963.0834 E_bond = 0.2854 E_angle = 6.4871 -E_dihed = 0.1860 E_impro = 0.0000 E_vdwl = 741.1124 -E_coul = 14800.1833 E_long = -19511.3376 Press = -392.8817 -Volume = 11096.7759 -SHAKE stats (type/ave/delta) on step 2240000 - 2 1.09004 5.11962e-08 - 4 0.945036 0 - 5 1.00004 4.02713e-06 - 6 109.47 0.000362547 ----------------- Step 2240000 ----- CPU = 7385.5352 (sec) ---------------- -TotEng = -3358.9449 KinEng = 631.7013 Temp = 291.6367 -PotEng = -3990.6463 E_bond = 0.7008 E_angle = 7.0095 -E_dihed = 0.7389 E_impro = 0.0000 E_vdwl = 713.1320 -E_coul = 14799.2753 E_long = -19511.5028 Press = -1571.8393 -Volume = 11172.7182 -SHAKE stats (type/ave/delta) on step 2245000 - 2 1.09012 5.39575e-07 - 4 0.945106 0 - 5 1.00011 5.45589e-06 - 6 109.47 0.000479413 ----------------- Step 2245000 ----- CPU = 7402.5501 (sec) ---------------- -TotEng = -3382.8597 KinEng = 652.6793 Temp = 301.3216 -PotEng = -4035.5389 E_bond = 0.5987 E_angle = 3.0263 -E_dihed = 1.3046 E_impro = 0.0000 E_vdwl = 785.6608 -E_coul = 14689.0560 E_long = -19515.1852 Press = 173.1286 -Volume = 10793.0648 -SHAKE stats (type/ave/delta) on step 2250000 - 2 1.09015 6.11511e-07 - 4 0.945132 1.11022e-15 - 5 1.00014 4.12491e-06 - 6 109.47 0.000380253 ----------------- Step 2250000 ----- CPU = 7419.2621 (sec) ---------------- -TotEng = -3276.4266 KinEng = 651.4122 Temp = 300.7366 -PotEng = -3927.8388 E_bond = 0.0719 E_angle = 5.2908 -E_dihed = 1.0738 E_impro = 0.0000 E_vdwl = 749.5850 -E_coul = 14822.6606 E_long = -19506.5210 Press = 245.3642 -Volume = 10873.1745 -SHAKE stats (type/ave/delta) on step 2255000 - 2 1.09019 4.94101e-07 - 4 0.945161 0 - 5 1.00017 6.32468e-06 - 6 109.47 0.000636753 ----------------- Step 2255000 ----- CPU = 7434.5342 (sec) ---------------- -TotEng = -3247.1446 KinEng = 644.8506 Temp = 297.7074 -PotEng = -3891.9952 E_bond = 0.7289 E_angle = 4.9529 -E_dihed = 1.8462 E_impro = 0.0000 E_vdwl = 801.5963 -E_coul = 14812.6436 E_long = -19513.7631 Press = 1584.9650 -Volume = 10854.6088 -SHAKE stats (type/ave/delta) on step 2260000 - 2 1.08991 3.88303e-07 - 4 0.94492 0 - 5 0.999916 3.8758e-06 - 6 109.47 0.000421211 ----------------- Step 2260000 ----- CPU = 7449.9812 (sec) ---------------- -TotEng = -3325.3746 KinEng = 661.0130 Temp = 305.1690 -PotEng = -3986.3876 E_bond = 0.4244 E_angle = 5.0941 -E_dihed = 0.8285 E_impro = 0.0000 E_vdwl = 718.0766 -E_coul = 14803.3513 E_long = -19514.1626 Press = -741.6908 -Volume = 10907.6169 -SHAKE stats (type/ave/delta) on step 2265000 - 2 1.08986 4.253e-07 - 4 0.944876 0 - 5 0.99987 4.77009e-06 - 6 109.47 0.000524697 ----------------- Step 2265000 ----- CPU = 7465.9662 (sec) ---------------- -TotEng = -3338.4854 KinEng = 650.4819 Temp = 300.3072 -PotEng = -3988.9673 E_bond = 1.5520 E_angle = 7.0943 -E_dihed = 1.1238 E_impro = 0.0000 E_vdwl = 775.6668 -E_coul = 14737.9933 E_long = -19512.3975 Press = 139.2486 -Volume = 11056.8253 -SHAKE stats (type/ave/delta) on step 2270000 - 2 1.09001 1.66654e-06 - 4 0.945012 0 - 5 1.00001 6.8688e-06 - 6 109.47 0.000648747 ----------------- Step 2270000 ----- CPU = 7481.7629 (sec) ---------------- -TotEng = -3360.4242 KinEng = 622.6866 Temp = 287.4749 -PotEng = -3983.1108 E_bond = 0.1782 E_angle = 1.8026 -E_dihed = 0.2492 E_impro = 0.0000 E_vdwl = 748.9086 -E_coul = 14777.2247 E_long = -19511.4742 Press = -376.7132 -Volume = 11040.4986 -SHAKE stats (type/ave/delta) on step 2275000 - 2 1.09001 1.03796e-06 - 4 0.945004 0 - 5 1.00001 7.01964e-06 - 6 109.47 0.000550738 ----------------- Step 2275000 ----- CPU = 7497.4068 (sec) ---------------- -TotEng = -3355.9305 KinEng = 642.0885 Temp = 296.4322 -PotEng = -3998.0191 E_bond = 0.0052 E_angle = 5.6306 -E_dihed = 1.0987 E_impro = 0.0000 E_vdwl = 716.1626 -E_coul = 14787.1068 E_long = -19508.0229 Press = -817.4756 -Volume = 10730.2180 -SHAKE stats (type/ave/delta) on step 2280000 - 2 1.09016 6.67235e-07 - 4 0.945135 0 - 5 1.00015 8.05339e-06 - 6 109.47 0.000592295 ----------------- Step 2280000 ----- CPU = 7514.5220 (sec) ---------------- -TotEng = -3371.7446 KinEng = 634.5977 Temp = 292.9739 -PotEng = -4006.3423 E_bond = 0.3685 E_angle = 2.3983 -E_dihed = 0.6073 E_impro = 0.0000 E_vdwl = 771.7948 -E_coul = 14733.7925 E_long = -19515.3036 Press = -244.0570 -Volume = 11043.9117 -SHAKE stats (type/ave/delta) on step 2285000 - 2 1.08993 9.34874e-08 - 4 0.944943 0 - 5 0.999941 4.82679e-06 - 6 109.47 0.000380374 ----------------- Step 2285000 ----- CPU = 7531.8304 (sec) ---------------- -TotEng = -3364.9087 KinEng = 633.3223 Temp = 292.3851 -PotEng = -3998.2310 E_bond = 0.1269 E_angle = 1.9440 -E_dihed = 0.2225 E_impro = 0.0000 E_vdwl = 747.0193 -E_coul = 14766.7998 E_long = -19514.3434 Press = -73.7784 -Volume = 10795.4490 -SHAKE stats (type/ave/delta) on step 2290000 - 2 1.09009 1.83658e-06 - 4 0.945076 0 - 5 1.00008 1.11802e-05 - 6 109.47 0.000954322 ----------------- Step 2290000 ----- CPU = 7548.9648 (sec) ---------------- -TotEng = -3349.3813 KinEng = 662.5040 Temp = 305.8574 -PotEng = -4011.8853 E_bond = 1.1707 E_angle = 3.0034 -E_dihed = 0.1200 E_impro = 0.0000 E_vdwl = 782.5981 -E_coul = 14711.9635 E_long = -19510.7410 Press = 369.8092 -Volume = 10895.7838 -SHAKE stats (type/ave/delta) on step 2295000 - 2 1.09016 4.03449e-07 - 4 0.945138 0 - 5 1.00015 5.34165e-06 - 6 109.47 0.000509314 ----------------- Step 2295000 ----- CPU = 7566.1587 (sec) ---------------- -TotEng = -3347.8769 KinEng = 656.1158 Temp = 302.9081 -PotEng = -4003.9927 E_bond = 0.6896 E_angle = 3.1834 -E_dihed = 0.4284 E_impro = 0.0000 E_vdwl = 757.1483 -E_coul = 14744.4697 E_long = -19509.9120 Press = -123.9757 -Volume = 10971.0925 -SHAKE stats (type/ave/delta) on step 2300000 - 2 1.08993 3.99973e-07 - 4 0.944937 0 - 5 0.999934 4.18436e-06 - 6 109.47 0.000426241 ----------------- Step 2300000 ----- CPU = 7583.0467 (sec) ---------------- -TotEng = -3258.6601 KinEng = 715.1087 Temp = 330.1433 -PotEng = -3973.7688 E_bond = 0.7860 E_angle = 4.3374 -E_dihed = 0.9335 E_impro = 0.0000 E_vdwl = 762.7554 -E_coul = 14768.3578 E_long = -19510.9389 Press = 163.2607 -Volume = 10944.2745 -SHAKE stats (type/ave/delta) on step 2305000 - 2 1.09006 7.99548e-07 - 4 0.945053 0 - 5 1.00006 4.43166e-06 - 6 109.47 0.000400429 ----------------- Step 2305000 ----- CPU = 7599.8556 (sec) ---------------- -TotEng = -3376.3841 KinEng = 645.7423 Temp = 298.1190 -PotEng = -4022.1264 E_bond = 0.6590 E_angle = 3.8933 -E_dihed = 0.2024 E_impro = 0.0000 E_vdwl = 782.5538 -E_coul = 14702.2251 E_long = -19511.6600 Press = -68.1785 -Volume = 11003.9890 -SHAKE stats (type/ave/delta) on step 2310000 - 2 1.08992 1.90703e-06 - 4 0.944931 0 - 5 0.999929 7.02564e-06 - 6 109.47 0.00066118 ----------------- Step 2310000 ----- CPU = 7616.6957 (sec) ---------------- -TotEng = -3395.0170 KinEng = 634.7641 Temp = 293.0507 -PotEng = -4029.7810 E_bond = 0.3918 E_angle = 3.3302 -E_dihed = 1.0799 E_impro = 0.0000 E_vdwl = 803.0415 -E_coul = 14673.2661 E_long = -19510.8905 Press = 625.2607 -Volume = 10931.4526 -SHAKE stats (type/ave/delta) on step 2315000 - 2 1.08983 1.7098e-06 - 4 0.944854 0 - 5 0.999846 8.71044e-06 - 6 109.47 0.00060087 ----------------- Step 2315000 ----- CPU = 7633.5183 (sec) ---------------- -TotEng = -3288.6717 KinEng = 651.4103 Temp = 300.7358 -PotEng = -3940.0820 E_bond = 0.1354 E_angle = 2.9324 -E_dihed = 0.2195 E_impro = 0.0000 E_vdwl = 802.1006 -E_coul = 14761.7652 E_long = -19507.2352 Press = 1202.4123 -Volume = 10911.4436 -SHAKE stats (type/ave/delta) on step 2320000 - 2 1.0899 9.5974e-07 - 4 0.944913 0 - 5 0.999911 8.25306e-06 - 6 109.47 0.000696874 ----------------- Step 2320000 ----- CPU = 7650.4130 (sec) ---------------- -TotEng = -3333.9011 KinEng = 627.1221 Temp = 289.5227 -PotEng = -3961.0233 E_bond = 0.0152 E_angle = 3.2017 -E_dihed = 0.3468 E_impro = 0.0000 E_vdwl = 696.5600 -E_coul = 14852.2860 E_long = -19513.4330 Press = -942.5840 -Volume = 10886.4456 -SHAKE stats (type/ave/delta) on step 2325000 - 2 1.08994 2.88023e-06 - 4 0.944948 0 - 5 0.999946 9.34567e-06 - 6 109.47 0.000890166 ----------------- Step 2325000 ----- CPU = 7668.1443 (sec) ---------------- -TotEng = -3319.2002 KinEng = 662.3341 Temp = 305.7789 -PotEng = -3981.5343 E_bond = 0.1689 E_angle = 3.0691 -E_dihed = 0.1042 E_impro = 0.0000 E_vdwl = 727.2639 -E_coul = 14797.4693 E_long = -19509.6097 Press = -574.2034 -Volume = 10960.1550 -SHAKE stats (type/ave/delta) on step 2330000 - 2 1.0899 9.67982e-07 - 4 0.944914 0 - 5 0.99991 3.7771e-06 - 6 109.47 0.000463426 ----------------- Step 2330000 ----- CPU = 7684.8062 (sec) ---------------- -TotEng = -3311.4102 KinEng = 668.3098 Temp = 308.5377 -PotEng = -3979.7200 E_bond = 0.5338 E_angle = 2.1320 -E_dihed = 0.2971 E_impro = 0.0000 E_vdwl = 714.3440 -E_coul = 14813.4114 E_long = -19510.4382 Press = -859.7667 -Volume = 10960.1718 -SHAKE stats (type/ave/delta) on step 2335000 - 2 1.09005 1.49745e-06 - 4 0.945046 0 - 5 1.00005 5.07988e-06 - 6 109.47 0.00058337 ----------------- Step 2335000 ----- CPU = 7702.1635 (sec) ---------------- -TotEng = -3319.6309 KinEng = 662.2824 Temp = 305.7551 -PotEng = -3981.9134 E_bond = 1.2236 E_angle = 2.8155 -E_dihed = 0.6398 E_impro = 0.0000 E_vdwl = 732.6696 -E_coul = 14790.5061 E_long = -19509.7680 Press = -69.2268 -Volume = 10700.9555 -SHAKE stats (type/ave/delta) on step 2340000 - 2 1.09003 3.67633e-07 - 4 0.945029 0 - 5 1.00003 3.88224e-06 - 6 109.47 0.000348713 ----------------- Step 2340000 ----- CPU = 7718.8170 (sec) ---------------- -TotEng = -3339.6482 KinEng = 642.5144 Temp = 296.6288 -PotEng = -3982.1626 E_bond = 0.5664 E_angle = 1.2656 -E_dihed = 0.6237 E_impro = 0.0000 E_vdwl = 730.5593 -E_coul = 14794.1572 E_long = -19509.3348 Press = -581.6387 -Volume = 11036.8374 -SHAKE stats (type/ave/delta) on step 2345000 - 2 1.09005 2.43892e-07 - 4 0.945046 0 - 5 1.00005 3.82813e-06 - 6 109.47 0.000410002 ----------------- Step 2345000 ----- CPU = 7735.7562 (sec) ---------------- -TotEng = -3305.0263 KinEng = 675.9810 Temp = 312.0793 -PotEng = -3981.0073 E_bond = 0.1118 E_angle = 3.4403 -E_dihed = 1.3019 E_impro = 0.0000 E_vdwl = 744.5216 -E_coul = 14782.5429 E_long = -19512.9258 Press = -272.0008 -Volume = 11057.3587 -SHAKE stats (type/ave/delta) on step 2350000 - 2 1.09008 4.61678e-07 - 4 0.945073 0 - 5 1.00008 3.84904e-06 - 6 109.47 0.000350841 ----------------- Step 2350000 ----- CPU = 7751.9559 (sec) ---------------- -TotEng = -3348.9015 KinEng = 634.9372 Temp = 293.1306 -PotEng = -3983.8387 E_bond = 1.5754 E_angle = 4.5247 -E_dihed = 0.0634 E_impro = 0.0000 E_vdwl = 739.0015 -E_coul = 14783.4789 E_long = -19512.4824 Press = -2.0180 -Volume = 10765.0999 -SHAKE stats (type/ave/delta) on step 2355000 - 2 1.09016 4.44161e-07 - 4 0.94514 0 - 5 1.00015 3.77968e-06 - 6 109.47 0.000426588 ----------------- Step 2355000 ----- CPU = 7768.3135 (sec) ---------------- -TotEng = -3307.5319 KinEng = 661.8702 Temp = 305.5648 -PotEng = -3969.4022 E_bond = 1.0023 E_angle = 3.9520 -E_dihed = 1.7594 E_impro = 0.0000 E_vdwl = 747.0020 -E_coul = 14788.3130 E_long = -19511.4308 Press = -333.1660 -Volume = 11012.9498 -SHAKE stats (type/ave/delta) on step 2360000 - 2 1.09004 4.01336e-06 - 4 0.945039 0 - 5 1.00004 9.59861e-06 - 6 109.47 0.0010319 ----------------- Step 2360000 ----- CPU = 7784.8278 (sec) ---------------- -TotEng = -3379.0886 KinEng = 636.2612 Temp = 293.7419 -PotEng = -4015.3498 E_bond = 0.4076 E_angle = 6.8003 -E_dihed = 0.3277 E_impro = 0.0000 E_vdwl = 782.4524 -E_coul = 14705.8947 E_long = -19511.2323 Press = -345.9638 -Volume = 11172.2516 -SHAKE stats (type/ave/delta) on step 2365000 - 2 1.08988 6.67315e-06 - 4 0.944901 0 - 5 0.999893 8.80395e-06 - 6 109.47 0.00102701 ----------------- Step 2365000 ----- CPU = 7801.1893 (sec) ---------------- -TotEng = -3382.2518 KinEng = 643.4949 Temp = 297.0815 -PotEng = -4025.7467 E_bond = 0.4029 E_angle = 4.7562 -E_dihed = 0.4395 E_impro = 0.0000 E_vdwl = 804.6748 -E_coul = 14678.6084 E_long = -19514.6285 Press = 694.4564 -Volume = 10898.2362 -SHAKE stats (type/ave/delta) on step 2370000 - 2 1.08999 8.77792e-07 - 4 0.94499 0 - 5 0.99999 3.47679e-06 - 6 109.47 0.000391494 ----------------- Step 2370000 ----- CPU = 7817.8697 (sec) ---------------- -TotEng = -3349.6036 KinEng = 650.2645 Temp = 300.2068 -PotEng = -3999.8680 E_bond = 0.8405 E_angle = 3.0076 -E_dihed = 0.4050 E_impro = 0.0000 E_vdwl = 790.9808 -E_coul = 14717.8903 E_long = -19512.9922 Press = 482.7137 -Volume = 11036.1177 -SHAKE stats (type/ave/delta) on step 2375000 - 2 1.0899 1.50355e-06 - 4 0.944909 0 - 5 0.999905 3.76658e-06 - 6 109.47 0.000383507 ----------------- Step 2375000 ----- CPU = 7834.5548 (sec) ---------------- -TotEng = -3323.4039 KinEng = 659.7949 Temp = 304.6067 -PotEng = -3983.1988 E_bond = 0.7935 E_angle = 3.4385 -E_dihed = 0.1116 E_impro = 0.0000 E_vdwl = 766.9427 -E_coul = 14756.5138 E_long = -19510.9989 Press = 232.2734 -Volume = 11078.9119 -SHAKE stats (type/ave/delta) on step 2380000 - 2 1.08992 7.64164e-07 - 4 0.944928 0 - 5 0.999925 5.78322e-06 - 6 109.47 0.000703636 ----------------- Step 2380000 ----- CPU = 7849.5714 (sec) ---------------- -TotEng = -3388.8570 KinEng = 631.5964 Temp = 291.5883 -PotEng = -4020.4534 E_bond = 0.1151 E_angle = 7.2266 -E_dihed = 0.2337 E_impro = 0.0000 E_vdwl = 810.2263 -E_coul = 14673.2970 E_long = -19511.5521 Press = 571.1572 -Volume = 10921.6045 -SHAKE stats (type/ave/delta) on step 2385000 - 2 1.09002 6.24492e-07 - 4 0.945016 0 - 5 1.00002 4.97756e-06 - 6 109.47 0.000448533 ----------------- Step 2385000 ----- CPU = 7864.7464 (sec) ---------------- -TotEng = -3380.3285 KinEng = 629.1012 Temp = 290.4363 -PotEng = -4009.4297 E_bond = 0.2561 E_angle = 5.9776 -E_dihed = 0.9036 E_impro = 0.0000 E_vdwl = 781.4969 -E_coul = 14716.1986 E_long = -19514.2625 Press = 82.4451 -Volume = 10929.3402 -SHAKE stats (type/ave/delta) on step 2390000 - 2 1.09003 2.14587e-06 - 4 0.945026 0 - 5 1.00003 8.09459e-06 - 6 109.47 0.000694253 ----------------- Step 2390000 ----- CPU = 7880.2377 (sec) ---------------- -TotEng = -3316.0124 KinEng = 672.8948 Temp = 310.6545 -PotEng = -3988.9072 E_bond = 0.1803 E_angle = 5.4365 -E_dihed = 0.2854 E_impro = 0.0000 E_vdwl = 831.9342 -E_coul = 14687.6139 E_long = -19514.3574 Press = 1164.0252 -Volume = 11064.3018 -SHAKE stats (type/ave/delta) on step 2395000 - 2 1.0899 2.21582e-07 - 4 0.944916 0 - 5 0.999912 4.3312e-06 - 6 109.47 0.000350865 ----------------- Step 2395000 ----- CPU = 7895.4394 (sec) ---------------- -TotEng = -3372.4318 KinEng = 632.2362 Temp = 291.8837 -PotEng = -4004.6680 E_bond = 0.3651 E_angle = 3.2349 -E_dihed = 1.1200 E_impro = 0.0000 E_vdwl = 749.5128 -E_coul = 14751.6928 E_long = -19510.5937 Press = -859.8524 -Volume = 11286.3160 -SHAKE stats (type/ave/delta) on step 2400000 - 2 1.09006 1.63263e-06 - 4 0.945049 0 - 5 1.00005 6.99652e-06 - 6 109.47 0.000551527 ----------------- Step 2400000 ----- CPU = 7911.1693 (sec) ---------------- -TotEng = -3432.7804 KinEng = 614.3235 Temp = 283.6139 -PotEng = -4047.1039 E_bond = 2.3070 E_angle = 2.1689 -E_dihed = 0.4588 E_impro = 0.0000 E_vdwl = 737.9489 -E_coul = 14721.4518 E_long = -19511.4393 Press = -725.3280 -Volume = 10965.0593 -SHAKE stats (type/ave/delta) on step 2405000 - 2 1.08992 1.67244e-06 - 4 0.944934 0 - 5 0.999932 1.04096e-05 - 6 109.47 0.000904696 ----------------- Step 2405000 ----- CPU = 7928.0180 (sec) ---------------- -TotEng = -3348.6223 KinEng = 656.9904 Temp = 303.3119 -PotEng = -4005.6127 E_bond = 0.4604 E_angle = 4.8098 -E_dihed = 0.4553 E_impro = 0.0000 E_vdwl = 749.7900 -E_coul = 14751.6442 E_long = -19512.7725 Press = -333.2014 -Volume = 10917.7040 -SHAKE stats (type/ave/delta) on step 2410000 - 2 1.08993 1.49739e-06 - 4 0.944937 0 - 5 0.999934 5.9177e-06 - 6 109.47 0.00045783 ----------------- Step 2410000 ----- CPU = 7944.7302 (sec) ---------------- -TotEng = -3362.4090 KinEng = 667.8057 Temp = 308.3050 -PotEng = -4030.2147 E_bond = 1.1105 E_angle = 5.5827 -E_dihed = 0.2283 E_impro = 0.0000 E_vdwl = 747.5708 -E_coul = 14729.0757 E_long = -19513.7828 Press = -270.8462 -Volume = 10827.0818 -SHAKE stats (type/ave/delta) on step 2415000 - 2 1.0901 1.60651e-06 - 4 0.945091 0 - 5 1.0001 1.18409e-05 - 6 109.47 0.000792685 ----------------- Step 2415000 ----- CPU = 7961.4345 (sec) ---------------- -TotEng = -3345.8306 KinEng = 667.5893 Temp = 308.2051 -PotEng = -4013.4199 E_bond = 1.1733 E_angle = 4.3072 -E_dihed = 0.1475 E_impro = 0.0000 E_vdwl = 741.0729 -E_coul = 14752.0192 E_long = -19512.1400 Press = -567.9530 -Volume = 10976.2561 -SHAKE stats (type/ave/delta) on step 2420000 - 2 1.09007 2.63366e-07 - 4 0.945064 0 - 5 1.00007 5.40119e-06 - 6 109.47 0.000357236 ----------------- Step 2420000 ----- CPU = 7978.0479 (sec) ---------------- -TotEng = -3362.1797 KinEng = 645.6956 Temp = 298.0975 -PotEng = -4007.8754 E_bond = 0.0501 E_angle = 3.5793 -E_dihed = 0.4507 E_impro = 0.0000 E_vdwl = 805.0945 -E_coul = 14694.7537 E_long = -19511.8037 Press = 688.3778 -Volume = 10908.3348 -SHAKE stats (type/ave/delta) on step 2425000 - 2 1.09012 9.79231e-08 - 4 0.945108 0 - 5 1.00012 3.3352e-06 - 6 109.47 0.000368694 ----------------- Step 2425000 ----- CPU = 7995.2433 (sec) ---------------- -TotEng = -3366.4605 KinEng = 635.8621 Temp = 293.5577 -PotEng = -4002.3227 E_bond = 0.1061 E_angle = 3.5977 -E_dihed = 1.1273 E_impro = 0.0000 E_vdwl = 786.6073 -E_coul = 14717.1627 E_long = -19510.9237 Press = 284.1108 -Volume = 10882.1481 -SHAKE stats (type/ave/delta) on step 2430000 - 2 1.09004 1.93926e-06 - 4 0.945036 0 - 5 1.00004 6.08662e-06 - 6 109.47 0.000510297 ----------------- Step 2430000 ----- CPU = 8012.6214 (sec) ---------------- -TotEng = -3366.6830 KinEng = 621.4523 Temp = 286.9051 -PotEng = -3988.1353 E_bond = 2.0405 E_angle = 2.6133 -E_dihed = 0.5686 E_impro = 0.0000 E_vdwl = 760.9360 -E_coul = 14757.5671 E_long = -19511.8608 Press = -351.7155 -Volume = 10953.7842 -SHAKE stats (type/ave/delta) on step 2435000 - 2 1.08995 2.68157e-06 - 4 0.944958 0 - 5 0.999957 6.91952e-06 - 6 109.47 0.000832026 ----------------- Step 2435000 ----- CPU = 8029.8833 (sec) ---------------- -TotEng = -3362.9025 KinEng = 655.6318 Temp = 302.6847 -PotEng = -4018.5342 E_bond = 0.3322 E_angle = 4.5969 -E_dihed = 1.8394 E_impro = 0.0000 E_vdwl = 793.6436 -E_coul = 14694.0334 E_long = -19512.9797 Press = 285.5034 -Volume = 10989.7902 -SHAKE stats (type/ave/delta) on step 2440000 - 2 1.08999 1.2868e-06 - 4 0.944989 0 - 5 0.999989 8.02105e-06 - 6 109.47 0.000782924 ----------------- Step 2440000 ----- CPU = 8047.1029 (sec) ---------------- -TotEng = -3319.8497 KinEng = 678.0402 Temp = 313.0299 -PotEng = -3997.8899 E_bond = 0.1328 E_angle = 3.1599 -E_dihed = 0.5884 E_impro = 0.0000 E_vdwl = 791.6143 -E_coul = 14718.5283 E_long = -19511.9135 Press = -17.8912 -Volume = 11245.9545 -SHAKE stats (type/ave/delta) on step 2445000 - 2 1.09001 1.14245e-07 - 4 0.945009 0 - 5 1.00001 3.90532e-06 - 6 109.47 0.00036211 ----------------- Step 2445000 ----- CPU = 8064.3811 (sec) ---------------- -TotEng = -3390.1568 KinEng = 661.4850 Temp = 305.3869 -PotEng = -4051.6418 E_bond = 1.0695 E_angle = 2.2572 -E_dihed = 0.9502 E_impro = 0.0000 E_vdwl = 779.1705 -E_coul = 14676.5827 E_long = -19511.6720 Press = -311.6090 -Volume = 10892.4263 -SHAKE stats (type/ave/delta) on step 2450000 - 2 1.09005 1.09593e-06 - 4 0.945045 0 - 5 1.00005 5.78459e-06 - 6 109.47 0.00044433 ----------------- Step 2450000 ----- CPU = 8081.5269 (sec) ---------------- -TotEng = -3396.7302 KinEng = 597.1958 Temp = 275.7066 -PotEng = -3993.9260 E_bond = 0.2908 E_angle = 4.3531 -E_dihed = 0.9276 E_impro = 0.0000 E_vdwl = 738.7807 -E_coul = 14773.6416 E_long = -19511.9198 Press = -563.0310 -Volume = 11016.0470 -SHAKE stats (type/ave/delta) on step 2455000 - 2 1.09004 4.00279e-06 - 4 0.945033 0 - 5 1.00003 9.21636e-06 - 6 109.47 0.00104712 ----------------- Step 2455000 ----- CPU = 8098.2557 (sec) ---------------- -TotEng = -3376.4176 KinEng = 638.2912 Temp = 294.6791 -PotEng = -4014.7088 E_bond = 0.5810 E_angle = 2.8848 -E_dihed = 1.4788 E_impro = 0.0000 E_vdwl = 800.1760 -E_coul = 14691.3438 E_long = -19511.1732 Press = 316.9603 -Volume = 11124.1550 -SHAKE stats (type/ave/delta) on step 2460000 - 2 1.09008 1.94579e-06 - 4 0.945069 0 - 5 1.00007 9.13087e-06 - 6 109.47 0.000666893 ----------------- Step 2460000 ----- CPU = 8115.2080 (sec) ---------------- -TotEng = -3370.9639 KinEng = 637.6678 Temp = 294.3913 -PotEng = -4008.6316 E_bond = 0.2638 E_angle = 3.3350 -E_dihed = 0.3125 E_impro = 0.0000 E_vdwl = 774.3136 -E_coul = 14725.1035 E_long = -19511.9600 Press = 117.6711 -Volume = 11059.8670 -SHAKE stats (type/ave/delta) on step 2465000 - 2 1.08991 1.95549e-06 - 4 0.944925 0 - 5 0.999922 1.02331e-05 - 6 109.47 0.00132836 ----------------- Step 2465000 ----- CPU = 8132.3133 (sec) ---------------- -TotEng = -3366.8485 KinEng = 647.0079 Temp = 298.7033 -PotEng = -4013.8564 E_bond = 1.1491 E_angle = 4.0375 -E_dihed = 1.3499 E_impro = 0.0000 E_vdwl = 801.2999 -E_coul = 14690.4133 E_long = -19512.1062 Press = 614.5505 -Volume = 10728.2922 -SHAKE stats (type/ave/delta) on step 2470000 - 2 1.08995 1.44445e-06 - 4 0.944952 0 - 5 0.99995 7.35068e-06 - 6 109.47 0.000682224 ----------------- Step 2470000 ----- CPU = 8149.4243 (sec) ---------------- -TotEng = -3375.8772 KinEng = 623.0154 Temp = 287.6267 -PotEng = -3998.8926 E_bond = 0.2181 E_angle = 2.7979 -E_dihed = 0.7096 E_impro = 0.0000 E_vdwl = 731.9710 -E_coul = 14777.9898 E_long = -19512.5788 Press = -566.8376 -Volume = 10738.6902 -SHAKE stats (type/ave/delta) on step 2475000 - 2 1.08989 3.74968e-07 - 4 0.944909 0 - 5 0.999904 4.47089e-06 - 6 109.47 0.000383876 ----------------- Step 2475000 ----- CPU = 8166.5004 (sec) ---------------- -TotEng = -3292.9305 KinEng = 684.7539 Temp = 316.1295 -PotEng = -3977.6843 E_bond = 0.0105 E_angle = 6.7287 -E_dihed = 1.3178 E_impro = 0.0000 E_vdwl = 780.7382 -E_coul = 14747.1056 E_long = -19513.5851 Press = 727.4152 -Volume = 10784.7593 -SHAKE stats (type/ave/delta) on step 2480000 - 2 1.08998 3.73106e-07 - 4 0.944986 0 - 5 0.999986 4.70214e-06 - 6 109.47 0.000383575 ----------------- Step 2480000 ----- CPU = 8183.1388 (sec) ---------------- -TotEng = -3350.4274 KinEng = 652.5035 Temp = 301.2405 -PotEng = -4002.9309 E_bond = 1.9015 E_angle = 3.0163 -E_dihed = 0.2524 E_impro = 0.0000 E_vdwl = 767.5293 -E_coul = 14738.9808 E_long = -19514.6112 Press = -395.6791 -Volume = 11248.6992 -SHAKE stats (type/ave/delta) on step 2485000 - 2 1.09004 3.71562e-06 - 4 0.945038 0 - 5 1.00004 1.23622e-05 - 6 109.47 0.00105067 ----------------- Step 2485000 ----- CPU = 8199.9814 (sec) ---------------- -TotEng = -3380.5684 KinEng = 649.2651 Temp = 299.7454 -PotEng = -4029.8335 E_bond = 0.0238 E_angle = 8.2512 -E_dihed = 0.3770 E_impro = 0.0000 E_vdwl = 782.0012 -E_coul = 14689.0086 E_long = -19509.4954 Press = 408.8764 -Volume = 10606.7760 -SHAKE stats (type/ave/delta) on step 2490000 - 2 1.09003 1.64952e-06 - 4 0.94503 0 - 5 1.00003 4.7441e-06 - 6 109.47 0.000412265 ----------------- Step 2490000 ----- CPU = 8216.6657 (sec) ---------------- -TotEng = -3341.5162 KinEng = 635.5155 Temp = 293.3976 -PotEng = -3977.0317 E_bond = 1.2544 E_angle = 2.9422 -E_dihed = 0.8958 E_impro = 0.0000 E_vdwl = 731.7283 -E_coul = 14798.2964 E_long = -19512.1489 Press = -576.9018 -Volume = 11011.1773 -SHAKE stats (type/ave/delta) on step 2495000 - 2 1.09002 4.36315e-07 - 4 0.945014 0 - 5 1.00002 3.59312e-06 - 6 109.47 0.000376437 ----------------- Step 2495000 ----- CPU = 8233.7625 (sec) ---------------- -TotEng = -3334.9487 KinEng = 628.4278 Temp = 290.1255 -PotEng = -3963.3764 E_bond = 0.2841 E_angle = 7.7271 -E_dihed = 0.8288 E_impro = 0.0000 E_vdwl = 769.7780 -E_coul = 14768.5726 E_long = -19510.5671 Press = -260.7552 -Volume = 11198.0001 -SHAKE stats (type/ave/delta) on step 2500000 - 2 1.09009 2.55328e-07 - 4 0.945075 0 - 5 1.00008 3.89337e-06 - 6 109.47 0.000390604 ----------------- Step 2500000 ----- CPU = 8250.4717 (sec) ---------------- -TotEng = -3343.5390 KinEng = 654.0969 Temp = 301.9761 -PotEng = -3997.6359 E_bond = 0.6641 E_angle = 2.7762 -E_dihed = 0.4874 E_impro = 0.0000 E_vdwl = 740.9643 -E_coul = 14767.2750 E_long = -19509.8030 Press = -367.9831 -Volume = 10840.7313 -Loop time of 8250.47 on 6 procs for 2500000 steps with 1090 atoms - -Pair time (%) = 4671.19 (56.6173) -Bond time (%) = 13.5745 (0.16453) -Kspce time (%) = 1265.29 (15.336) -Neigh time (%) = 689.069 (8.35188) -Comm time (%) = 581.819 (7.05194) -Outpt time (%) = 0.104042 (0.00126105) -Other time (%) = 1029.42 (12.4771) - -Nlocal: 181.667 ave 196 max 170 min -Histogram: 1 1 1 0 0 1 1 0 0 1 -Nghost: 4924.67 ave 4990 max 4854 min -Histogram: 1 1 0 0 0 1 1 1 0 1 -Neighs: 66098.7 ave 70380 max 62265 min -Histogram: 1 0 1 1 1 0 0 0 1 1 - -Total # of neighbors = 396592 -Ave neighs/atom = 363.846 -Ave special neighs/atom = 2.05872 -Neighbor list builds = 206217 -Dangerous builds = 32815 - -write_restart restart.*.lmp -PPPM initialization ... - G vector (1/distance) = 0.26783 - grid = 12 12 12 - stencil order = 5 - estimated absolute RMS force accuracy = 0.0257669 - estimated relative force accuracy = 7.75963e-05 - using double precision FFTs - 3d grid and FFT values/proc = 2717 288 -write_data data.*.lmp -PPPM initialization ... - G vector (1/distance) = 0.26783 - grid = 12 12 12 - stencil order = 5 - estimated absolute RMS force accuracy = 0.0257669 - estimated relative force accuracy = 7.75963e-05 - using double precision FFTs - 3d grid and FFT values/proc = 2717 288 diff --git a/examples/USER/fep/CC-CO/fdti10/fdti10.lmp b/examples/USER/fep/CC-CO/fdti10/fdti10.lmp deleted file mode 100644 index ed0cb2974c..0000000000 --- a/examples/USER/fep/CC-CO/fdti10/fdti10.lmp +++ /dev/null @@ -1,22 +0,0 @@ -# Time-averaged data for fix fFEP -# TimeStep c_cFEP[1] c_cFEP[2] -125000 0.0632017 0.899723 -250000 0.0561376 0.910429 -375000 0.0471384 0.924277 -500000 0.0349153 0.943416 -625000 0.0244399 0.960071 -750000 0.019451 0.968073 -875000 0.0134728 0.977767 -1000000 0.011723 0.980628 -1125000 0.00945656 0.984351 -1250000 0.00790634 0.986905 -1375000 0.00564311 0.990642 -1500000 0.00376572 0.993753 -1625000 0.00238483 0.996053 -1750000 0.00085649 0.9986 -1875000 -0.000515888 1.0009 -2000000 -0.00151569 1.00257 -2125000 -0.00325174 1.00549 -2250000 -0.00472612 1.00798 -2375000 -0.00578231 1.00976 -2500000 -0.00729864 1.01233 diff --git a/examples/USER/fep/CC-CO/fdti10/in.fdti10.lmp b/examples/USER/fep/CC-CO/fdti10/in.fdti10.lmp deleted file mode 100644 index 13d710b507..0000000000 --- a/examples/USER/fep/CC-CO/fdti10/in.fdti10.lmp +++ /dev/null @@ -1,142 +0,0 @@ -# created by fftool - -units real -boundary p p p - -atom_style full -bond_style harmonic -angle_style harmonic -dihedral_style opls -special_bonds lj/coul 0.0 0.0 0.5 - -read_data data.1.lmp -# read_restart restart.*.lmp -# reset_timestep 0 - -pair_style hybrid lj/cut/coul/long 10.0 10.0 & - lj/cut/coul/long/soft 1 0.5 10.0 10.0 10.0 -pair_modify tail no -kspace_style pppm 1.0e-4 - -pair_coeff 1 1 none # CO-C CO-C -pair_coeff 1 2 none # CO-C CD- -pair_coeff 1 3 none # CO-C HD- -pair_coeff 1 4 none # CO-C H1-H -pair_coeff 1 5 none # CO-C OH-D -pair_coeff 1 6 none # CO-C HO-D -pair_coeff 1 7 lj/cut/coul/long 0.0000 1.0000 # CO-C Hw -pair_coeff 1 8 lj/cut/coul/long 0.1013 3.3286 # CO-C Ow -pair_coeff 2 2 none # CD- CD- -pair_coeff 2 3 none # CD- HD- -pair_coeff 2 4 none # CD- H1-H -pair_coeff 2 5 none # CD- OH-D -pair_coeff 2 6 none # CD- HO-D -pair_coeff 2 7 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # CD- Hw -pair_coeff 2 8 lj/cut/coul/long/soft 0.1013 3.3286 0.0 # CD- Ow -pair_coeff 3 3 none # HD- HD- -pair_coeff 3 4 lj/cut/coul/long/soft 0.0300 2.5000 0.0 # HD- H1-H -pair_coeff 3 5 none # HD- OH-D -pair_coeff 3 6 none # HD- HO-D -pair_coeff 3 7 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # HD- Hw -pair_coeff 3 8 lj/cut/coul/long/soft 0.0683 2.8131 0.0 # HD- Ow -pair_coeff 4 4 none # H1-H H1-H -pair_coeff 4 5 none # H1-H OH-D -pair_coeff 4 6 lj/cut/coul/long/soft 0.0000 1.0000 1.0 # H1-H HO-D -pair_coeff 4 7 lj/cut/coul/long 0.0000 1.0000 # H1-H Hw -pair_coeff 4 8 lj/cut/coul/long 0.0683 2.8131 # H1-H Ow -pair_coeff 5 5 none # OH-D OH-D -pair_coeff 5 6 none # OH-D HO-D -pair_coeff 5 7 lj/cut/coul/long/soft 0.0000 1.0000 1.0 # OH-D Hw -pair_coeff 5 8 lj/cut/coul/long/soft 0.1625 3.1427 1.0 # OH-D Ow -pair_coeff 6 6 none # HO-D HO-D -pair_coeff 6 7 lj/cut/coul/long/soft 0.0000 1.0000 1.0 # HO-D Hw -pair_coeff 6 8 lj/cut/coul/long/soft 0.0000 1.7792 1.0 # HO-D Ow -pair_coeff 7 7 lj/cut/coul/long 0.0000 1.0000 # Hw Hw -pair_coeff 7 8 lj/cut/coul/long 0.0000 1.0000 # Hw Ow -pair_coeff 8 8 lj/cut/coul/long 0.1554 3.1655 # Ow Ow - -variable nsteps equal 2500000 -variable nprint equal ${nsteps}/500 -variable ndump equal ${nsteps}/100 -# variable nrestart equal ${nsteps}/10 - -variable temp equal 300.0 -variable press equal 1.0 - -neighbor 2.0 bin - -timestep 2.0 - -velocity all create ${temp} 12345 - -thermo_style multi -thermo ${nprint} - -fix fSHAKE all shake 0.0001 20 ${nprint} b 2 4 5 a 6 - -fix fNPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 500 - -run 250000 -reset_timestep 0 - - -variable lambda equal ramp(1.0,0.0) -variable minusl equal 1.0-v_lambda -variable q1 equal 0.145*v_lambda-0.180*(1.0-v_lambda) -variable q2 equal -0.180*(1.0-v_lambda) -variable q3 equal 0.060*(1.0-v_lambda) -variable q4 equal 0.040*v_lambda+0.060*(1.0-v_lambda) -variable q5 equal -0.683*v_lambda -variable q6 equal 0.418*v_lambda - -fix fADAPT all adapt/fep 125000 & - pair lj/cut/coul/long/soft lambda 2*3 7*8 v_minusl & - pair lj/cut/coul/long/soft lambda 3 4 v_minusl & - pair lj/cut/coul/long/soft lambda 4 6 v_lambda & - pair lj/cut/coul/long/soft lambda 5*6 7*8 v_lambda & - atom charge 1 v_q1 & - atom charge 2 v_q2 & - atom charge 3 v_q3 & - atom charge 4 v_q4 & - atom charge 5 v_q5 & - atom charge 6 v_q6 & - after yes - -variable dlambda equal -0.002 -variable minusdl equal 0.002 -variable dq1 equal 0.145*v_dlambda+0.180*v_dlambda -variable dq2 equal 0.180*v_dlambda -variable dq3 equal -0.060*v_dlambda -variable dq4 equal 0.040*v_dlambda-0.060*v_dlambda -variable dq5 equal -0.683*v_dlambda -variable dq6 equal 0.418*v_dlambda - -compute cFEP all fep ${temp} & - pair lj/cut/coul/long/soft lambda 2*3 7*8 v_minusdl & - pair lj/cut/coul/long/soft lambda 3 4 v_minusdl & - pair lj/cut/coul/long/soft lambda 4 6 v_dlambda & - pair lj/cut/coul/long/soft lambda 5*6 7*8 v_dlambda & - atom charge 1 v_dq1 & - atom charge 2 v_dq2 & - atom charge 3 v_dq3 & - atom charge 4 v_dq4 & - atom charge 5 v_dq5 & - atom charge 6 v_dq6 - -fix fFEP all ave/time 25 4000 125000 c_cFEP[1] c_cFEP[2] file fdti10.lmp - -# compute cRDF all rdf 100 1 1 -# fix fRDF all ave/time 20 100 ${nsteps} c_cRDF file rdf.lammps mode vector - -compute cMSD all msd -fix fMSD all ave/time 1 1 ${ndump} c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps - -dump dCONF all custom ${ndump} dump.lammpstrj id mol type element x y z ix iy iz -dump_modify dCONF element C C H H O H H O - -# restart ${nrestart} restart.*.lmp - -run ${nsteps} - -write_restart restart.*.lmp -write_data data.*.lmp diff --git a/examples/USER/fep/CC-CO/fdti10/log.lammps b/examples/USER/fep/CC-CO/fdti10/log.lammps deleted file mode 100644 index bc6b821e3b..0000000000 --- a/examples/USER/fep/CC-CO/fdti10/log.lammps +++ /dev/null @@ -1,6321 +0,0 @@ -LAMMPS (12 Apr 2014) -# created by fftool - -units real -boundary p p p - -atom_style full -bond_style harmonic -angle_style harmonic -dihedral_style opls -special_bonds lj/coul 0.0 0.0 0.5 - -read_data data.1.lmp - orthogonal box = (-13.4438 -13.4438 -13.4438) to (13.4438 13.4438 13.4438) - 1 by 2 by 3 MPI processor grid - reading atoms ... - 1090 atoms - scanning bonds ... - 1 = max bonds/atom - scanning angles ... - 10 = max angles/atom - scanning dihedrals ... - 12 = max dihedrals/atom - reading bonds ... - 729 bonds - reading angles ... - 377 angles - reading dihedrals ... - 16 dihedrals - 5 = max # of 1-2 neighbors - 4 = max # of 1-3 neighbors - 8 = max # of 1-4 neighbors - 9 = max # of special neighbors -# read_restart restart.*.lmp -# reset_timestep 0 - -pair_style hybrid lj/cut/coul/long 10.0 10.0 lj/cut/coul/long/soft 1 0.5 10.0 10.0 10.0 -pair_modify tail no -kspace_style pppm 1.0e-4 - -pair_coeff 1 1 none # CO-C CO-C -pair_coeff 1 2 none # CO-C CD- -pair_coeff 1 3 none # CO-C HD- -pair_coeff 1 4 none # CO-C H1-H -pair_coeff 1 5 none # CO-C OH-D -pair_coeff 1 6 none # CO-C HO-D -pair_coeff 1 7 lj/cut/coul/long 0.0000 1.0000 # CO-C Hw -pair_coeff 1 8 lj/cut/coul/long 0.1013 3.3286 # CO-C Ow -pair_coeff 2 2 none # CD- CD- -pair_coeff 2 3 none # CD- HD- -pair_coeff 2 4 none # CD- H1-H -pair_coeff 2 5 none # CD- OH-D -pair_coeff 2 6 none # CD- HO-D -pair_coeff 2 7 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # CD- Hw -pair_coeff 2 8 lj/cut/coul/long/soft 0.1013 3.3286 0.0 # CD- Ow -pair_coeff 3 3 none # HD- HD- -pair_coeff 3 4 lj/cut/coul/long/soft 0.0300 2.5000 0.0 # HD- H1-H -pair_coeff 3 5 none # HD- OH-D -pair_coeff 3 6 none # HD- HO-D -pair_coeff 3 7 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # HD- Hw -pair_coeff 3 8 lj/cut/coul/long/soft 0.0683 2.8131 0.0 # HD- Ow -pair_coeff 4 4 none # H1-H H1-H -pair_coeff 4 5 none # H1-H OH-D -pair_coeff 4 6 lj/cut/coul/long/soft 0.0000 1.0000 1.0 # H1-H HO-D -pair_coeff 4 7 lj/cut/coul/long 0.0000 1.0000 # H1-H Hw -pair_coeff 4 8 lj/cut/coul/long 0.0683 2.8131 # H1-H Ow -pair_coeff 5 5 none # OH-D OH-D -pair_coeff 5 6 none # OH-D HO-D -pair_coeff 5 7 lj/cut/coul/long/soft 0.0000 1.0000 1.0 # OH-D Hw -pair_coeff 5 8 lj/cut/coul/long/soft 0.1625 3.1427 1.0 # OH-D Ow -pair_coeff 6 6 none # HO-D HO-D -pair_coeff 6 7 lj/cut/coul/long/soft 0.0000 1.0000 1.0 # HO-D Hw -pair_coeff 6 8 lj/cut/coul/long/soft 0.0000 1.7792 1.0 # HO-D Ow -pair_coeff 7 7 lj/cut/coul/long 0.0000 1.0000 # Hw Hw -pair_coeff 7 8 lj/cut/coul/long 0.0000 1.0000 # Hw Ow -pair_coeff 8 8 lj/cut/coul/long 0.1554 3.1655 # Ow Ow - -variable nsteps equal 2500000 -variable nprint equal ${nsteps}/500 -variable nprint equal 2500000/500 -variable ndump equal ${nsteps}/100 -variable ndump equal 2500000/100 -# variable nrestart equal ${nsteps}/10 - -variable temp equal 300.0 -variable press equal 1.0 - -neighbor 2.0 bin - -timestep 2.0 - -velocity all create ${temp} 12345 -velocity all create 300 12345 - -thermo_style multi -thermo ${nprint} -thermo 5000 - -fix fSHAKE all shake 0.0001 20 ${nprint} b 2 4 5 a 6 -fix fSHAKE all shake 0.0001 20 5000 b 2 4 5 a 6 - 1 = # of size 2 clusters - 0 = # of size 3 clusters - 2 = # of size 4 clusters - 360 = # of frozen angles - -fix fNPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 500 -fix fNPT all npt temp 300 ${temp} 100 iso ${press} ${press} 500 -fix fNPT all npt temp 300 300 100 iso ${press} ${press} 500 -fix fNPT all npt temp 300 300 100 iso 1 ${press} 500 -fix fNPT all npt temp 300 300 100 iso 1 1 500 - -run 250000 -PPPM initialization ... - G vector (1/distance) = 0.270213 - grid = 15 15 15 - stencil order = 5 - estimated absolute RMS force accuracy = 0.0169285 - estimated relative force accuracy = 5.09797e-05 - using double precision FFTs - 3d grid and FFT values/proc = 3696 675 -SHAKE stats (type/ave/delta) on step 0 - 2 1.09 4.99625e-06 - 4 0.945001 0 - 5 1 1.58341e-05 - 6 109.47 0.0012593 -Memory usage per processor = 8.7571 Mbytes ----------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- -TotEng = 707.2365 KinEng = 973.8306 Temp = 449.5872 -PotEng = -266.5942 E_bond = 0.0000 E_angle = 0.3094 -E_dihed = 0.0001 E_impro = 0.0000 E_vdwl = -192.3381 -E_coul = 19401.7505 E_long = -19476.3160 Press = 2836.9382 -Volume = 19438.0383 -SHAKE stats (type/ave/delta) on step 5000 - 2 1.09004 1.14114e-07 - 4 0.945034 0 - 5 1.00004 4.56853e-06 - 6 109.47 0.000374186 ----------------- Step 5000 ----- CPU = 16.7965 (sec) ---------------- -TotEng = -3370.5433 KinEng = 681.7651 Temp = 314.7496 -PotEng = -4052.3083 E_bond = 0.0580 E_angle = 1.9392 -E_dihed = 0.9375 E_impro = 0.0000 E_vdwl = 774.2160 -E_coul = 14848.6798 E_long = -19678.1389 Press = 238.7204 -Volume = 10912.0286 -SHAKE stats (type/ave/delta) on step 10000 - 2 1.09001 1.37824e-06 - 4 0.945008 0 - 5 1.00001 5.50137e-06 - 6 109.47 0.000541084 ----------------- Step 10000 ----- CPU = 34.2396 (sec) ---------------- -TotEng = -3353.6198 KinEng = 665.2337 Temp = 307.1176 -PotEng = -4018.8535 E_bond = 0.7572 E_angle = 2.1829 -E_dihed = 2.4095 E_impro = 0.0000 E_vdwl = 795.8629 -E_coul = 14859.5486 E_long = -19679.6146 Press = 877.3928 -Volume = 10808.1035 -SHAKE stats (type/ave/delta) on step 15000 - 2 1.09004 2.04066e-06 - 4 0.945034 0 - 5 1.00004 7.55143e-06 - 6 109.47 0.00056449 ----------------- Step 15000 ----- CPU = 51.7257 (sec) ---------------- -TotEng = -3370.0796 KinEng = 658.0987 Temp = 303.8236 -PotEng = -4028.1784 E_bond = 0.3944 E_angle = 1.5020 -E_dihed = 0.2649 E_impro = 0.0000 E_vdwl = 766.9618 -E_coul = 14881.9880 E_long = -19679.2895 Press = 167.1445 -Volume = 10924.5987 -SHAKE stats (type/ave/delta) on step 20000 - 2 1.08997 1.17664e-07 - 4 0.944976 0 - 5 0.999976 4.90604e-06 - 6 109.47 0.000396653 ----------------- Step 20000 ----- CPU = 69.3604 (sec) ---------------- -TotEng = -3401.0695 KinEng = 623.3932 Temp = 287.8011 -PotEng = -4024.4627 E_bond = 0.2185 E_angle = 3.5054 -E_dihed = 0.0830 E_impro = 0.0000 E_vdwl = 748.2341 -E_coul = 14902.0667 E_long = -19678.5704 Press = -524.4047 -Volume = 11134.1884 -SHAKE stats (type/ave/delta) on step 25000 - 2 1.09007 3.25829e-07 - 4 0.945061 0 - 5 1.00007 5.56446e-06 - 6 109.47 0.000403311 ----------------- Step 25000 ----- CPU = 86.8277 (sec) ---------------- -TotEng = -3330.5598 KinEng = 657.7085 Temp = 303.6434 -PotEng = -3988.2683 E_bond = 0.1684 E_angle = 1.5001 -E_dihed = 0.7703 E_impro = 0.0000 E_vdwl = 758.2467 -E_coul = 14930.0586 E_long = -19679.0123 Press = 235.5551 -Volume = 10909.6977 -SHAKE stats (type/ave/delta) on step 30000 - 2 1.09005 5.07508e-07 - 4 0.945047 0 - 5 1.00005 6.3311e-06 - 6 109.47 0.000580825 ----------------- Step 30000 ----- CPU = 104.2263 (sec) ---------------- -TotEng = -3361.2586 KinEng = 685.7544 Temp = 316.5913 -PotEng = -4047.0129 E_bond = 1.1723 E_angle = 2.7444 -E_dihed = 0.9695 E_impro = 0.0000 E_vdwl = 722.3287 -E_coul = 14903.8865 E_long = -19678.1144 Press = -771.0808 -Volume = 10977.6640 -SHAKE stats (type/ave/delta) on step 35000 - 2 1.08995 3.077e-06 - 4 0.944951 0 - 5 0.99995 1.92791e-05 - 6 109.47 0.00167988 ----------------- Step 35000 ----- CPU = 121.6945 (sec) ---------------- -TotEng = -3405.6938 KinEng = 676.9836 Temp = 312.5421 -PotEng = -4082.6774 E_bond = 0.3970 E_angle = 3.6982 -E_dihed = 0.1596 E_impro = 0.0000 E_vdwl = 770.8501 -E_coul = 14818.3915 E_long = -19676.1738 Press = -565.7203 -Volume = 11128.4329 -SHAKE stats (type/ave/delta) on step 40000 - 2 1.09005 1.69232e-07 - 4 0.945045 0 - 5 1.00005 4.55912e-06 - 6 109.47 0.000448454 ----------------- Step 40000 ----- CPU = 139.1039 (sec) ---------------- -TotEng = -3436.3604 KinEng = 642.0759 Temp = 296.4263 -PotEng = -4078.4362 E_bond = 0.0920 E_angle = 2.5422 -E_dihed = 0.2410 E_impro = 0.0000 E_vdwl = 810.5892 -E_coul = 14786.3204 E_long = -19678.2211 Press = 529.1474 -Volume = 10888.8417 -SHAKE stats (type/ave/delta) on step 45000 - 2 1.08987 3.62556e-06 - 4 0.944885 0 - 5 0.999879 1.17496e-05 - 6 109.47 0.0014101 ----------------- Step 45000 ----- CPU = 156.9204 (sec) ---------------- -TotEng = -3416.3816 KinEng = 635.7347 Temp = 293.4988 -PotEng = -4052.1163 E_bond = 0.2405 E_angle = 3.9894 -E_dihed = 0.7364 E_impro = 0.0000 E_vdwl = 849.6695 -E_coul = 14771.5891 E_long = -19678.3412 Press = 1457.7171 -Volume = 10940.4680 -SHAKE stats (type/ave/delta) on step 50000 - 2 1.08993 1.62991e-06 - 4 0.944937 0 - 5 0.999934 7.55404e-06 - 6 109.47 0.000657302 ----------------- Step 50000 ----- CPU = 174.7221 (sec) ---------------- -TotEng = -3380.3963 KinEng = 659.9989 Temp = 304.7009 -PotEng = -4040.3952 E_bond = 0.4936 E_angle = 5.7515 -E_dihed = 0.1752 E_impro = 0.0000 E_vdwl = 780.9137 -E_coul = 14850.8056 E_long = -19678.5349 Press = 402.7908 -Volume = 10892.6818 -SHAKE stats (type/ave/delta) on step 55000 - 2 1.09001 4.71298e-07 - 4 0.945008 0 - 5 1.00001 5.18491e-06 - 6 109.47 0.000575356 ----------------- Step 55000 ----- CPU = 192.8202 (sec) ---------------- -TotEng = -3326.1940 KinEng = 672.5077 Temp = 310.4758 -PotEng = -3998.7017 E_bond = 0.5501 E_angle = 4.3579 -E_dihed = 0.3021 E_impro = 0.0000 E_vdwl = 771.9676 -E_coul = 14903.2938 E_long = -19679.1731 Press = 516.9554 -Volume = 10822.4659 -SHAKE stats (type/ave/delta) on step 60000 - 2 1.08988 6.17482e-07 - 4 0.944901 0 - 5 0.999894 4.42888e-06 - 6 109.47 0.000491596 ----------------- Step 60000 ----- CPU = 210.0005 (sec) ---------------- -TotEng = -3353.1872 KinEng = 691.6196 Temp = 319.2991 -PotEng = -4044.8068 E_bond = 0.3393 E_angle = 2.3943 -E_dihed = 0.0470 E_impro = 0.0000 E_vdwl = 751.1859 -E_coul = 14879.9458 E_long = -19678.7192 Press = -512.3628 -Volume = 11040.3273 -SHAKE stats (type/ave/delta) on step 65000 - 2 1.09016 1.11793e-06 - 4 0.945139 0 - 5 1.00015 4.97862e-06 - 6 109.47 0.000419115 ----------------- Step 65000 ----- CPU = 227.4557 (sec) ---------------- -TotEng = -3332.8908 KinEng = 661.0783 Temp = 305.1992 -PotEng = -3993.9691 E_bond = 0.7158 E_angle = 4.0135 -E_dihed = 2.1156 E_impro = 0.0000 E_vdwl = 742.7205 -E_coul = 14935.2639 E_long = -19678.7983 Press = 108.9533 -Volume = 10914.8178 -SHAKE stats (type/ave/delta) on step 70000 - 2 1.09002 1.74316e-06 - 4 0.945019 0 - 5 1.00002 6.9477e-06 - 6 109.47 0.00065268 ----------------- Step 70000 ----- CPU = 245.2264 (sec) ---------------- -TotEng = -3392.9056 KinEng = 639.1123 Temp = 295.0582 -PotEng = -4032.0179 E_bond = 1.0680 E_angle = 3.8199 -E_dihed = 0.6039 E_impro = 0.0000 E_vdwl = 742.3744 -E_coul = 14899.8491 E_long = -19679.7331 Press = -537.0674 -Volume = 10970.0037 -SHAKE stats (type/ave/delta) on step 75000 - 2 1.08997 1.45274e-06 - 4 0.944974 0 - 5 0.999973 6.99604e-06 - 6 109.47 0.000769632 ----------------- Step 75000 ----- CPU = 263.2085 (sec) ---------------- -TotEng = -3410.2013 KinEng = 647.9139 Temp = 299.1216 -PotEng = -4058.1152 E_bond = 0.4350 E_angle = 5.3221 -E_dihed = 0.5104 E_impro = 0.0000 E_vdwl = 737.2997 -E_coul = 14878.4904 E_long = -19680.1728 Press = -914.2473 -Volume = 10870.3732 -SHAKE stats (type/ave/delta) on step 80000 - 2 1.09023 9.66104e-07 - 4 0.945201 0 - 5 1.00021 4.42375e-06 - 6 109.47 0.000500809 ----------------- Step 80000 ----- CPU = 281.2899 (sec) ---------------- -TotEng = -3346.0921 KinEng = 640.5121 Temp = 295.7044 -PotEng = -3986.6043 E_bond = 0.1080 E_angle = 3.9074 -E_dihed = 0.0696 E_impro = 0.0000 E_vdwl = 792.1240 -E_coul = 14896.8474 E_long = -19679.6607 Press = 580.8765 -Volume = 11142.0237 -SHAKE stats (type/ave/delta) on step 85000 - 2 1.09001 1.50957e-06 - 4 0.94501 0 - 5 1.00001 7.61529e-06 - 6 109.47 0.000574453 ----------------- Step 85000 ----- CPU = 299.0042 (sec) ---------------- -TotEng = -3369.6487 KinEng = 653.3392 Temp = 301.6263 -PotEng = -4022.9878 E_bond = 0.0231 E_angle = 3.9558 -E_dihed = 0.6488 E_impro = 0.0000 E_vdwl = 793.7442 -E_coul = 14859.8728 E_long = -19681.2325 Press = 265.3427 -Volume = 11073.3519 -SHAKE stats (type/ave/delta) on step 90000 - 2 1.08993 1.1874e-06 - 4 0.944938 0 - 5 0.999935 9.454e-06 - 6 109.47 0.00108997 ----------------- Step 90000 ----- CPU = 316.6406 (sec) ---------------- -TotEng = -3387.0203 KinEng = 643.0867 Temp = 296.8930 -PotEng = -4030.1070 E_bond = 0.6538 E_angle = 2.8844 -E_dihed = 0.0780 E_impro = 0.0000 E_vdwl = 782.1617 -E_coul = 14862.0302 E_long = -19677.9150 Press = 394.3187 -Volume = 10851.2465 -SHAKE stats (type/ave/delta) on step 95000 - 2 1.09019 3.65275e-06 - 4 0.945162 0 - 5 1.00017 1.24164e-05 - 6 109.47 0.00108946 ----------------- Step 95000 ----- CPU = 334.2679 (sec) ---------------- -TotEng = -3405.3808 KinEng = 621.7656 Temp = 287.0497 -PotEng = -4027.1463 E_bond = 0.7041 E_angle = 4.0469 -E_dihed = 1.0214 E_impro = 0.0000 E_vdwl = 699.5093 -E_coul = 14945.7400 E_long = -19678.1680 Press = -1640.3518 -Volume = 11098.4795 -SHAKE stats (type/ave/delta) on step 100000 - 2 1.09002 2.87564e-06 - 4 0.945019 0 - 5 1.00002 1.06407e-05 - 6 109.47 0.000741985 ----------------- Step 100000 ----- CPU = 352.1467 (sec) ---------------- -TotEng = -3317.6701 KinEng = 662.3375 Temp = 305.7805 -PotEng = -3980.0076 E_bond = 0.3498 E_angle = 5.3440 -E_dihed = 1.3028 E_impro = 0.0000 E_vdwl = 771.6363 -E_coul = 14919.0201 E_long = -19677.6607 Press = 204.1576 -Volume = 11213.7083 -SHAKE stats (type/ave/delta) on step 105000 - 2 1.08988 6.8305e-07 - 4 0.944898 0 - 5 0.999893 3.89379e-06 - 6 109.47 0.000430874 ----------------- Step 105000 ----- CPU = 369.9646 (sec) ---------------- -TotEng = -3400.9329 KinEng = 679.2503 Temp = 313.5886 -PotEng = -4080.1832 E_bond = 0.0554 E_angle = 2.9049 -E_dihed = 0.6487 E_impro = 0.0000 E_vdwl = 753.6910 -E_coul = 14842.7393 E_long = -19680.2224 Press = -424.5376 -Volume = 10823.8496 -SHAKE stats (type/ave/delta) on step 110000 - 2 1.08991 6.42315e-07 - 4 0.944923 0 - 5 0.99992 5.1481e-06 - 6 109.47 0.000387394 ----------------- Step 110000 ----- CPU = 387.3826 (sec) ---------------- -TotEng = -3415.5543 KinEng = 659.2765 Temp = 304.3674 -PotEng = -4074.8308 E_bond = 0.3955 E_angle = 4.4507 -E_dihed = 1.0002 E_impro = 0.0000 E_vdwl = 793.0155 -E_coul = 14805.8938 E_long = -19679.5865 Press = 522.8773 -Volume = 10733.2968 -SHAKE stats (type/ave/delta) on step 115000 - 2 1.08994 1.62461e-06 - 4 0.944949 0 - 5 0.999948 3.99798e-06 - 6 109.47 0.000382443 ----------------- Step 115000 ----- CPU = 404.6908 (sec) ---------------- -TotEng = -3365.4275 KinEng = 659.1566 Temp = 304.3120 -PotEng = -4024.5841 E_bond = 0.8271 E_angle = 5.1121 -E_dihed = 0.2809 E_impro = 0.0000 E_vdwl = 724.2248 -E_coul = 14925.4846 E_long = -19680.5137 Press = -230.9639 -Volume = 10667.8894 -SHAKE stats (type/ave/delta) on step 120000 - 2 1.0899 2.41089e-06 - 4 0.94491 0 - 5 0.999904 6.1217e-06 - 6 109.47 0.000575643 ----------------- Step 120000 ----- CPU = 422.2592 (sec) ---------------- -TotEng = -3333.5945 KinEng = 641.7605 Temp = 296.2808 -PotEng = -3975.3550 E_bond = 0.3130 E_angle = 3.5134 -E_dihed = 0.2318 E_impro = 0.0000 E_vdwl = 768.4836 -E_coul = 14931.2606 E_long = -19679.1574 Press = 2.5714 -Volume = 11284.7739 -SHAKE stats (type/ave/delta) on step 125000 - 2 1.08994 9.26425e-07 - 4 0.944952 0 - 5 0.99995 4.24635e-06 - 6 109.47 0.000452096 ----------------- Step 125000 ----- CPU = 439.8492 (sec) ---------------- -TotEng = -3398.8582 KinEng = 649.1728 Temp = 299.7028 -PotEng = -4048.0310 E_bond = 0.4903 E_angle = 2.6877 -E_dihed = 1.9020 E_impro = 0.0000 E_vdwl = 783.9751 -E_coul = 14842.0943 E_long = -19679.1804 Press = 124.3555 -Volume = 10975.4799 -SHAKE stats (type/ave/delta) on step 130000 - 2 1.09009 1.3303e-06 - 4 0.94508 0 - 5 1.00008 7.41383e-06 - 6 109.47 0.000628994 ----------------- Step 130000 ----- CPU = 457.8737 (sec) ---------------- -TotEng = -3361.5977 KinEng = 663.2104 Temp = 306.1835 -PotEng = -4024.8081 E_bond = 0.0522 E_angle = 1.5357 -E_dihed = 0.1103 E_impro = 0.0000 E_vdwl = 767.8264 -E_coul = 14887.1415 E_long = -19681.4741 Press = -95.8835 -Volume = 11162.2650 -SHAKE stats (type/ave/delta) on step 135000 - 2 1.09004 1.36592e-06 - 4 0.945032 0 - 5 1.00004 5.89874e-06 - 6 109.47 0.000616657 ----------------- Step 135000 ----- CPU = 475.3260 (sec) ---------------- -TotEng = -3353.7720 KinEng = 701.5467 Temp = 323.8822 -PotEng = -4055.3187 E_bond = 0.3483 E_angle = 6.2627 -E_dihed = 0.1317 E_impro = 0.0000 E_vdwl = 793.0862 -E_coul = 14824.8835 E_long = -19680.0311 Press = 299.8792 -Volume = 10889.3448 -SHAKE stats (type/ave/delta) on step 140000 - 2 1.08998 3.57472e-07 - 4 0.944984 0 - 5 0.999984 4.62048e-06 - 6 109.47 0.0004024 ----------------- Step 140000 ----- CPU = 493.5585 (sec) ---------------- -TotEng = -3376.9494 KinEng = 665.6295 Temp = 307.3003 -PotEng = -4042.5789 E_bond = 1.7326 E_angle = 5.6703 -E_dihed = 0.3621 E_impro = 0.0000 E_vdwl = 748.2435 -E_coul = 14881.0767 E_long = -19679.6641 Press = -894.2090 -Volume = 11081.5091 -SHAKE stats (type/ave/delta) on step 145000 - 2 1.09001 1.83552e-07 - 4 0.945005 0 - 5 1.00001 4.21105e-06 - 6 109.47 0.000379035 ----------------- Step 145000 ----- CPU = 511.4521 (sec) ---------------- -TotEng = -3444.2276 KinEng = 617.4227 Temp = 285.0448 -PotEng = -4061.6503 E_bond = 0.1431 E_angle = 4.2950 -E_dihed = 2.2080 E_impro = 0.0000 E_vdwl = 737.6653 -E_coul = 14872.9891 E_long = -19678.9508 Press = -1116.4856 -Volume = 11039.2753 -SHAKE stats (type/ave/delta) on step 150000 - 2 1.08994 1.62933e-06 - 4 0.944945 0 - 5 0.999941 5.20956e-06 - 6 109.47 0.000515707 ----------------- Step 150000 ----- CPU = 529.3121 (sec) ---------------- -TotEng = -3357.0067 KinEng = 667.0218 Temp = 307.9431 -PotEng = -4024.0285 E_bond = 0.7096 E_angle = 2.1300 -E_dihed = 0.9500 E_impro = 0.0000 E_vdwl = 774.3203 -E_coul = 14875.2029 E_long = -19677.3413 Press = -152.7906 -Volume = 11168.3433 -SHAKE stats (type/ave/delta) on step 155000 - 2 1.09 3.46282e-06 - 4 0.945002 0 - 5 1 1.19795e-05 - 6 109.47 0.00111156 ----------------- Step 155000 ----- CPU = 546.8886 (sec) ---------------- -TotEng = -3412.5057 KinEng = 606.6542 Temp = 280.0733 -PotEng = -4019.1599 E_bond = 0.6208 E_angle = 4.7396 -E_dihed = 0.1950 E_impro = 0.0000 E_vdwl = 762.0778 -E_coul = 14891.9248 E_long = -19678.7179 Press = -206.7397 -Volume = 10872.3250 -SHAKE stats (type/ave/delta) on step 160000 - 2 1.09012 3.57265e-06 - 4 0.945103 0 - 5 1.00011 9.07035e-06 - 6 109.47 0.000727621 ----------------- Step 160000 ----- CPU = 564.6449 (sec) ---------------- -TotEng = -3442.3200 KinEng = 654.7367 Temp = 302.2715 -PotEng = -4097.0567 E_bond = 1.1854 E_angle = 6.7271 -E_dihed = 0.2155 E_impro = 0.0000 E_vdwl = 813.9756 -E_coul = 14760.6780 E_long = -19679.8383 Press = 518.7008 -Volume = 10900.1262 -SHAKE stats (type/ave/delta) on step 165000 - 2 1.09014 1.10871e-06 - 4 0.945119 0 - 5 1.00013 5.5195e-06 - 6 109.47 0.000496 ----------------- Step 165000 ----- CPU = 582.2072 (sec) ---------------- -TotEng = -3447.9083 KinEng = 628.6902 Temp = 290.2466 -PotEng = -4076.5984 E_bond = 2.8230 E_angle = 7.7679 -E_dihed = 0.6893 E_impro = 0.0000 E_vdwl = 796.0285 -E_coul = 14796.4053 E_long = -19680.3125 Press = 474.1089 -Volume = 10633.4686 -SHAKE stats (type/ave/delta) on step 170000 - 2 1.09002 7.95576e-06 - 4 0.94502 0 - 5 1.00002 9.42363e-06 - 6 109.47 0.000882401 ----------------- Step 170000 ----- CPU = 599.8046 (sec) ---------------- -TotEng = -3362.2620 KinEng = 650.8056 Temp = 300.4566 -PotEng = -4013.0676 E_bond = 1.1295 E_angle = 6.0918 -E_dihed = 0.5802 E_impro = 0.0000 E_vdwl = 790.1608 -E_coul = 14865.2425 E_long = -19676.2724 Press = 454.1547 -Volume = 11039.6944 -SHAKE stats (type/ave/delta) on step 175000 - 2 1.08991 1.80775e-06 - 4 0.944922 0 - 5 0.999915 1.05523e-05 - 6 109.47 0.000855367 ----------------- Step 175000 ----- CPU = 617.1649 (sec) ---------------- -TotEng = -3415.5327 KinEng = 617.5998 Temp = 285.1265 -PotEng = -4033.1325 E_bond = 0.7719 E_angle = 6.6885 -E_dihed = 0.0885 E_impro = 0.0000 E_vdwl = 772.7911 -E_coul = 14867.5204 E_long = -19680.9930 Press = 185.2958 -Volume = 10873.7788 -SHAKE stats (type/ave/delta) on step 180000 - 2 1.09005 1.02449e-06 - 4 0.945041 0 - 5 1.00004 6.72001e-06 - 6 109.47 0.000532649 ----------------- Step 180000 ----- CPU = 634.4123 (sec) ---------------- -TotEng = -3405.4634 KinEng = 629.5510 Temp = 290.6440 -PotEng = -4035.0144 E_bond = 0.4549 E_angle = 3.8585 -E_dihed = 0.0783 E_impro = 0.0000 E_vdwl = 754.8693 -E_coul = 14885.4338 E_long = -19679.7091 Press = -45.7710 -Volume = 10930.3090 -SHAKE stats (type/ave/delta) on step 185000 - 2 1.08999 1.61792e-07 - 4 0.944993 0 - 5 0.999994 3.95247e-06 - 6 109.47 0.000374766 ----------------- Step 185000 ----- CPU = 651.4768 (sec) ---------------- -TotEng = -3366.8262 KinEng = 680.7642 Temp = 314.2875 -PotEng = -4047.5903 E_bond = 0.0888 E_angle = 3.6315 -E_dihed = 0.9745 E_impro = 0.0000 E_vdwl = 725.5970 -E_coul = 14899.7246 E_long = -19677.6067 Press = -910.5542 -Volume = 11034.6726 -SHAKE stats (type/ave/delta) on step 190000 - 2 1.09002 4.83588e-07 - 4 0.945017 0 - 5 1.00002 4.63054e-06 - 6 109.47 0.000409906 ----------------- Step 190000 ----- CPU = 668.8879 (sec) ---------------- -TotEng = -3408.8954 KinEng = 647.2054 Temp = 298.7945 -PotEng = -4056.1008 E_bond = 0.2091 E_angle = 1.9409 -E_dihed = 0.0583 E_impro = 0.0000 E_vdwl = 818.0770 -E_coul = 14800.7001 E_long = -19677.0862 Press = 899.6857 -Volume = 10882.5782 -SHAKE stats (type/ave/delta) on step 195000 - 2 1.09004 3.30249e-06 - 4 0.945034 0 - 5 1.00004 1.36852e-05 - 6 109.47 0.00128049 ----------------- Step 195000 ----- CPU = 685.9285 (sec) ---------------- -TotEng = -3387.2321 KinEng = 644.6736 Temp = 297.6256 -PotEng = -4031.9057 E_bond = 0.0523 E_angle = 2.4400 -E_dihed = 0.6184 E_impro = 0.0000 E_vdwl = 800.9492 -E_coul = 14844.0924 E_long = -19680.0580 Press = 1111.9497 -Volume = 10756.4549 -SHAKE stats (type/ave/delta) on step 200000 - 2 1.0901 4.7709e-07 - 4 0.945086 0 - 5 1.00009 3.71314e-06 - 6 109.47 0.000412903 ----------------- Step 200000 ----- CPU = 703.0949 (sec) ---------------- -TotEng = -3390.5204 KinEng = 657.8433 Temp = 303.7057 -PotEng = -4048.3637 E_bond = 0.3886 E_angle = 2.5389 -E_dihed = 0.4860 E_impro = 0.0000 E_vdwl = 763.5441 -E_coul = 14862.3584 E_long = -19677.6797 Press = -260.1109 -Volume = 10883.9437 -SHAKE stats (type/ave/delta) on step 205000 - 2 1.08992 2.75455e-08 - 4 0.944931 0 - 5 0.999927 4.1176e-06 - 6 109.47 0.000365185 ----------------- Step 205000 ----- CPU = 719.9977 (sec) ---------------- -TotEng = -3405.4935 KinEng = 638.0337 Temp = 294.5602 -PotEng = -4043.5272 E_bond = 2.1666 E_angle = 1.6117 -E_dihed = 0.4198 E_impro = 0.0000 E_vdwl = 765.0667 -E_coul = 14866.6868 E_long = -19679.4789 Press = -437.3268 -Volume = 11248.1408 -SHAKE stats (type/ave/delta) on step 210000 - 2 1.08988 1.59261e-07 - 4 0.944893 0 - 5 0.999888 4.38502e-06 - 6 109.47 0.000377761 ----------------- Step 210000 ----- CPU = 737.0467 (sec) ---------------- -TotEng = -3402.5641 KinEng = 643.5148 Temp = 297.0907 -PotEng = -4046.0789 E_bond = 0.0401 E_angle = 3.9927 -E_dihed = 0.1975 E_impro = 0.0000 E_vdwl = 771.7917 -E_coul = 14860.3886 E_long = -19682.4894 Press = 268.3055 -Volume = 10651.2015 -SHAKE stats (type/ave/delta) on step 215000 - 2 1.08994 2.36753e-06 - 4 0.944952 0 - 5 0.99995 5.06539e-06 - 6 109.47 0.000495506 ----------------- Step 215000 ----- CPU = 754.4070 (sec) ---------------- -TotEng = -3403.6871 KinEng = 644.9038 Temp = 297.7319 -PotEng = -4048.5909 E_bond = 0.0145 E_angle = 2.9421 -E_dihed = 0.2275 E_impro = 0.0000 E_vdwl = 803.2648 -E_coul = 14824.1094 E_long = -19679.1491 Press = 837.1510 -Volume = 10809.3395 -SHAKE stats (type/ave/delta) on step 220000 - 2 1.09014 1.69177e-06 - 4 0.945121 0 - 5 1.00013 8.74973e-06 - 6 109.47 0.000510027 ----------------- Step 220000 ----- CPU = 771.3758 (sec) ---------------- -TotEng = -3395.6248 KinEng = 673.6868 Temp = 311.0201 -PotEng = -4069.3116 E_bond = 0.2574 E_angle = 4.8336 -E_dihed = 0.3540 E_impro = 0.0000 E_vdwl = 815.8232 -E_coul = 14789.8344 E_long = -19680.4142 Press = 807.1278 -Volume = 10879.3886 -SHAKE stats (type/ave/delta) on step 225000 - 2 1.09003 2.07385e-06 - 4 0.945027 0 - 5 1.00003 8.03965e-06 - 6 109.47 0.000749923 ----------------- Step 225000 ----- CPU = 788.2947 (sec) ---------------- -TotEng = -3386.6100 KinEng = 646.2776 Temp = 298.3661 -PotEng = -4032.8876 E_bond = 0.3104 E_angle = 4.4186 -E_dihed = 2.7428 E_impro = 0.0000 E_vdwl = 773.0465 -E_coul = 14866.9309 E_long = -19680.3368 Press = -275.7268 -Volume = 11036.7899 -SHAKE stats (type/ave/delta) on step 230000 - 2 1.09 1.72393e-06 - 4 0.944995 0 - 5 0.999999 8.84518e-06 - 6 109.47 0.000648724 ----------------- Step 230000 ----- CPU = 805.5397 (sec) ---------------- -TotEng = -3324.3877 KinEng = 668.8828 Temp = 308.8023 -PotEng = -3993.2705 E_bond = 0.7302 E_angle = 6.3050 -E_dihed = 3.0362 E_impro = 0.0000 E_vdwl = 768.4122 -E_coul = 14906.6731 E_long = -19678.4272 Press = 214.7781 -Volume = 10958.6237 -SHAKE stats (type/ave/delta) on step 235000 - 2 1.09 6.35971e-07 - 4 0.944999 0 - 5 1 4.94025e-06 - 6 109.47 0.000437698 ----------------- Step 235000 ----- CPU = 822.9376 (sec) ---------------- -TotEng = -3431.5096 KinEng = 646.9155 Temp = 298.6607 -PotEng = -4078.4251 E_bond = 0.2260 E_angle = 2.4622 -E_dihed = 0.0859 E_impro = 0.0000 E_vdwl = 824.6293 -E_coul = 14774.4444 E_long = -19680.2730 Press = 717.3011 -Volume = 10846.1257 -SHAKE stats (type/ave/delta) on step 240000 - 2 1.09004 3.24862e-07 - 4 0.945036 9.99201e-16 - 5 1.00004 6.01158e-06 - 6 109.47 0.000443372 ----------------- Step 240000 ----- CPU = 840.2834 (sec) ---------------- -TotEng = -3383.5206 KinEng = 626.1945 Temp = 289.0944 -PotEng = -4009.7151 E_bond = 0.6139 E_angle = 1.9812 -E_dihed = 0.3877 E_impro = 0.0000 E_vdwl = 768.3374 -E_coul = 14899.3321 E_long = -19680.3675 Press = 253.9096 -Volume = 10884.3617 -SHAKE stats (type/ave/delta) on step 245000 - 2 1.09005 1.97825e-07 - 4 0.945045 0 - 5 1.00005 3.73757e-06 - 6 109.47 0.00036956 ----------------- Step 245000 ----- CPU = 857.5158 (sec) ---------------- -TotEng = -3404.2596 KinEng = 635.4030 Temp = 293.3457 -PotEng = -4039.6626 E_bond = 1.3460 E_angle = 3.5597 -E_dihed = 0.5988 E_impro = 0.0000 E_vdwl = 728.4160 -E_coul = 14906.5178 E_long = -19680.1009 Press = -1330.9082 -Volume = 11179.9859 -SHAKE stats (type/ave/delta) on step 250000 - 2 1.09004 1.15798e-06 - 4 0.945037 0 - 5 1.00004 6.57544e-06 - 6 109.47 0.000540051 ----------------- Step 250000 ----- CPU = 874.9361 (sec) ---------------- -TotEng = -3391.5006 KinEng = 636.1827 Temp = 293.7057 -PotEng = -4027.6833 E_bond = 1.7934 E_angle = 3.3378 -E_dihed = 0.5443 E_impro = 0.0000 E_vdwl = 793.1506 -E_coul = 14852.5141 E_long = -19679.0236 Press = 576.4344 -Volume = 10743.4084 -Loop time of 874.936 on 6 procs for 250000 steps with 1090 atoms - -Pair time (%) = 426.696 (48.7688) -Bond time (%) = 1.3812 (0.157863) -Kspce time (%) = 141.028 (16.1186) -Neigh time (%) = 68.4157 (7.81951) -Comm time (%) = 78.2424 (8.94264) -Outpt time (%) = 0.00309499 (0.000353739) -Other time (%) = 159.17 (18.1922) - -Nlocal: 181.667 ave 191 max 172 min -Histogram: 1 0 0 0 2 2 0 0 0 1 -Nghost: 4970.5 ave 5028 max 4929 min -Histogram: 1 2 0 1 0 0 0 0 1 1 -Neighs: 66688.2 ave 69925 max 63706 min -Histogram: 1 2 0 0 0 1 0 0 0 2 - -Total # of neighbors = 400129 -Ave neighs/atom = 367.091 -Ave special neighs/atom = 2.05872 -Neighbor list builds = 20583 -Dangerous builds = 3217 -reset_timestep 0 - - -variable lambda equal ramp(1.0,0.0) -variable minusl equal 1.0-v_lambda -variable q1 equal 0.145*v_lambda-0.180*(1.0-v_lambda) -variable q2 equal -0.180*(1.0-v_lambda) -variable q3 equal 0.060*(1.0-v_lambda) -variable q4 equal 0.040*v_lambda+0.060*(1.0-v_lambda) -variable q5 equal -0.683*v_lambda -variable q6 equal 0.418*v_lambda - -fix fADAPT all adapt/fep 125000 pair lj/cut/coul/long/soft lambda 2*3 7*8 v_minusl pair lj/cut/coul/long/soft lambda 3 4 v_minusl pair lj/cut/coul/long/soft lambda 4 6 v_lambda pair lj/cut/coul/long/soft lambda 5*6 7*8 v_lambda atom charge 1 v_q1 atom charge 2 v_q2 atom charge 3 v_q3 atom charge 4 v_q4 atom charge 5 v_q5 atom charge 6 v_q6 after yes - -variable dlambda equal -0.002 -variable minusdl equal 0.002 -variable dq1 equal 0.145*v_dlambda+0.180*v_dlambda -variable dq2 equal 0.180*v_dlambda -variable dq3 equal -0.060*v_dlambda -variable dq4 equal 0.040*v_dlambda-0.060*v_dlambda -variable dq5 equal -0.683*v_dlambda -variable dq6 equal 0.418*v_dlambda - -compute cFEP all fep ${temp} pair lj/cut/coul/long/soft lambda 2*3 7*8 v_minusdl pair lj/cut/coul/long/soft lambda 3 4 v_minusdl pair lj/cut/coul/long/soft lambda 4 6 v_dlambda pair lj/cut/coul/long/soft lambda 5*6 7*8 v_dlambda atom charge 1 v_dq1 atom charge 2 v_dq2 atom charge 3 v_dq3 atom charge 4 v_dq4 atom charge 5 v_dq5 atom charge 6 v_dq6 -compute cFEP all fep 300 pair lj/cut/coul/long/soft lambda 2*3 7*8 v_minusdl pair lj/cut/coul/long/soft lambda 3 4 v_minusdl pair lj/cut/coul/long/soft lambda 4 6 v_dlambda pair lj/cut/coul/long/soft lambda 5*6 7*8 v_dlambda atom charge 1 v_dq1 atom charge 2 v_dq2 atom charge 3 v_dq3 atom charge 4 v_dq4 atom charge 5 v_dq5 atom charge 6 v_dq6 - -fix fFEP all ave/time 25 4000 125000 c_cFEP[1] c_cFEP[2] file fdti10.lmp - -# compute cRDF all rdf 100 1 1 -# fix fRDF all ave/time 20 100 ${nsteps} c_cRDF file rdf.lammps mode vector - -compute cMSD all msd -fix fMSD all ave/time 1 1 ${ndump} c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps -fix fMSD all ave/time 1 1 25000 c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps - -dump dCONF all custom ${ndump} dump.lammpstrj id mol type element x y z ix iy iz -dump dCONF all custom 25000 dump.lammpstrj id mol type element x y z ix iy iz -dump_modify dCONF element C C H H O H H O - -# restart ${nrestart} restart.*.lmp - -run ${nsteps} -run 2500000 -PPPM initialization ... - G vector (1/distance) = 0.268082 - grid = 12 12 12 - stencil order = 5 - estimated absolute RMS force accuracy = 0.02554 - estimated relative force accuracy = 7.69129e-05 - using double precision FFTs - 3d grid and FFT values/proc = 2717 288 -FEP settings ... - temperature = 300.000000 - tail no - lj/cut/coul/long/soft lambda 2-3 7-8 - lj/cut/coul/long/soft lambda 3-3 4-4 - lj/cut/coul/long/soft lambda 4-4 6-6 - lj/cut/coul/long/soft lambda 5-6 7-8 - 1-1 charge - 2-2 charge - 3-3 charge - 4-4 charge - 5-5 charge - 6-6 charge -SHAKE stats (type/ave/delta) on step 0 - 2 1.09004 1.15798e-06 - 4 0.945037 0 - 5 1.00004 6.57544e-06 - 6 109.47 0.000540051 -Memory usage per processor = 10.4222 Mbytes ----------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- -TotEng = -3391.2280 KinEng = 636.1827 Temp = 293.7057 -PotEng = -4027.4106 E_bond = 1.7934 E_angle = 3.3378 -E_dihed = 0.5443 E_impro = 0.0000 E_vdwl = 793.1506 -E_coul = 14697.8895 E_long = -19524.1262 Press = 576.5895 -Volume = 10743.4084 -SHAKE stats (type/ave/delta) on step 5000 - 2 1.08991 2.90132e-07 - 4 0.944925 0 - 5 0.999921 4.37945e-06 - 6 109.47 0.000376844 ----------------- Step 5000 ----- CPU = 15.6129 (sec) ---------------- -TotEng = -3393.7934 KinEng = 674.6730 Temp = 311.4754 -PotEng = -4068.4664 E_bond = 0.0017 E_angle = 10.6247 -E_dihed = 0.2888 E_impro = 0.0000 E_vdwl = 810.3343 -E_coul = 14636.0774 E_long = -19525.7932 Press = 477.1765 -Volume = 10878.3678 -SHAKE stats (type/ave/delta) on step 10000 - 2 1.09009 7.14779e-06 - 4 0.945078 0 - 5 1.00008 7.03476e-06 - 6 109.47 0.000625699 ----------------- Step 10000 ----- CPU = 31.3374 (sec) ---------------- -TotEng = -3394.3886 KinEng = 663.9327 Temp = 306.5169 -PotEng = -4058.3212 E_bond = 2.1654 E_angle = 4.8233 -E_dihed = 0.6680 E_impro = 0.0000 E_vdwl = 764.9775 -E_coul = 14694.0563 E_long = -19525.0117 Press = -409.0745 -Volume = 11040.8147 -SHAKE stats (type/ave/delta) on step 15000 - 2 1.08999 3.41969e-06 - 4 0.944995 0 - 5 0.999995 5.44208e-06 - 6 109.47 0.000543523 ----------------- Step 15000 ----- CPU = 46.6701 (sec) ---------------- -TotEng = -3359.0276 KinEng = 619.5954 Temp = 286.0478 -PotEng = -3978.6231 E_bond = 0.0977 E_angle = 8.4013 -E_dihed = 0.1942 E_impro = 0.0000 E_vdwl = 732.6994 -E_coul = 14805.9212 E_long = -19525.9369 Press = -386.8450 -Volume = 11037.2727 -SHAKE stats (type/ave/delta) on step 20000 - 2 1.0902 6.09501e-07 - 4 0.945172 0 - 5 1.00018 7.86376e-06 - 6 109.47 0.000489961 ----------------- Step 20000 ----- CPU = 61.7381 (sec) ---------------- -TotEng = -3463.6584 KinEng = 637.7148 Temp = 294.4130 -PotEng = -4101.3732 E_bond = 0.1532 E_angle = 3.4180 -E_dihed = 1.3493 E_impro = 0.0000 E_vdwl = 791.3262 -E_coul = 14625.1760 E_long = -19522.7958 Press = -122.9024 -Volume = 10889.6014 -SHAKE stats (type/ave/delta) on step 25000 - 2 1.08998 6.97084e-07 - 4 0.944987 0 - 5 0.999987 6.2543e-06 - 6 109.47 0.00073404 ----------------- Step 25000 ----- CPU = 77.0792 (sec) ---------------- -TotEng = -3341.2269 KinEng = 679.9446 Temp = 313.9091 -PotEng = -4021.1714 E_bond = 0.3883 E_angle = 3.0965 -E_dihed = 1.6041 E_impro = 0.0000 E_vdwl = 737.7037 -E_coul = 14759.0808 E_long = -19523.0449 Press = -375.9815 -Volume = 10687.3993 -SHAKE stats (type/ave/delta) on step 30000 - 2 1.09001 1.27205e-07 - 4 0.945012 0 - 5 1.00001 4.14614e-06 - 6 109.47 0.00038472 ----------------- Step 30000 ----- CPU = 93.6759 (sec) ---------------- -TotEng = -3429.6141 KinEng = 652.3813 Temp = 301.1840 -PotEng = -4081.9954 E_bond = 0.1674 E_angle = 2.9178 -E_dihed = 0.4588 E_impro = 0.0000 E_vdwl = 846.8323 -E_coul = 14590.8691 E_long = -19523.2409 Press = 996.4917 -Volume = 10967.3492 -SHAKE stats (type/ave/delta) on step 35000 - 2 1.09002 3.41802e-06 - 4 0.945021 0 - 5 1.00002 9.85466e-06 - 6 109.47 0.000893475 ----------------- Step 35000 ----- CPU = 110.4731 (sec) ---------------- -TotEng = -3330.8431 KinEng = 666.9924 Temp = 307.9295 -PotEng = -3997.8355 E_bond = 1.2393 E_angle = 3.2685 -E_dihed = 0.2776 E_impro = 0.0000 E_vdwl = 769.3849 -E_coul = 14752.0678 E_long = -19524.0736 Press = 557.8921 -Volume = 10885.1236 -SHAKE stats (type/ave/delta) on step 40000 - 2 1.09 2.13368e-06 - 4 0.944996 0 - 5 0.999997 4.49843e-06 - 6 109.47 0.000417141 ----------------- Step 40000 ----- CPU = 127.4603 (sec) ---------------- -TotEng = -3387.8514 KinEng = 644.6678 Temp = 297.6230 -PotEng = -4032.5192 E_bond = 0.3489 E_angle = 3.8600 -E_dihed = 0.4734 E_impro = 0.0000 E_vdwl = 759.5596 -E_coul = 14724.5308 E_long = -19521.2918 Press = -498.6007 -Volume = 11126.9727 -SHAKE stats (type/ave/delta) on step 45000 - 2 1.08998 5.11683e-07 - 4 0.94498 0 - 5 0.99998 5.38872e-06 - 6 109.47 0.000463462 ----------------- Step 45000 ----- CPU = 144.8479 (sec) ---------------- -TotEng = -3363.7707 KinEng = 647.1769 Temp = 298.7813 -PotEng = -4010.9476 E_bond = 0.9294 E_angle = 5.6239 -E_dihed = 0.1567 E_impro = 0.0000 E_vdwl = 780.0991 -E_coul = 14726.6747 E_long = -19524.4315 Press = 336.4134 -Volume = 10932.9634 -SHAKE stats (type/ave/delta) on step 50000 - 2 1.09007 8.3688e-06 - 4 0.945057 0 - 5 1.00006 1.80975e-05 - 6 109.47 0.0017404 ----------------- Step 50000 ----- CPU = 162.0689 (sec) ---------------- -TotEng = -3347.2806 KinEng = 675.5718 Temp = 311.8904 -PotEng = -4022.8524 E_bond = 1.0009 E_angle = 2.0904 -E_dihed = 0.8998 E_impro = 0.0000 E_vdwl = 774.3570 -E_coul = 14722.4222 E_long = -19523.6226 Press = -119.2137 -Volume = 11194.6995 -SHAKE stats (type/ave/delta) on step 55000 - 2 1.08996 1.94957e-06 - 4 0.944962 0 - 5 0.999961 6.05764e-06 - 6 109.47 0.000592713 ----------------- Step 55000 ----- CPU = 179.2724 (sec) ---------------- -TotEng = -3411.6357 KinEng = 613.4915 Temp = 283.2298 -PotEng = -4025.1271 E_bond = 0.3094 E_angle = 3.8582 -E_dihed = 0.7113 E_impro = 0.0000 E_vdwl = 747.4646 -E_coul = 14745.8974 E_long = -19523.3680 Press = -708.3316 -Volume = 11025.9184 -SHAKE stats (type/ave/delta) on step 60000 - 2 1.09009 2.43046e-07 - 4 0.945079 0 - 5 1.00008 4.03087e-06 - 6 109.47 0.000375721 ----------------- Step 60000 ----- CPU = 196.0932 (sec) ---------------- -TotEng = -3413.0916 KinEng = 612.9819 Temp = 282.9946 -PotEng = -4026.0735 E_bond = 0.4260 E_angle = 3.2204 -E_dihed = 0.4820 E_impro = 0.0000 E_vdwl = 790.1100 -E_coul = 14704.3384 E_long = -19524.6502 Press = 466.2996 -Volume = 10923.1024 -SHAKE stats (type/ave/delta) on step 65000 - 2 1.09001 8.56111e-07 - 4 0.945007 0 - 5 1.00001 6.52157e-06 - 6 109.47 0.000726778 ----------------- Step 65000 ----- CPU = 213.0296 (sec) ---------------- -TotEng = -3360.0412 KinEng = 639.9611 Temp = 295.4500 -PotEng = -4000.0024 E_bond = 0.0584 E_angle = 3.4731 -E_dihed = 0.1611 E_impro = 0.0000 E_vdwl = 796.4423 -E_coul = 14722.3352 E_long = -19522.4725 Press = 336.2924 -Volume = 11186.0291 -SHAKE stats (type/ave/delta) on step 70000 - 2 1.08999 5.60218e-07 - 4 0.94499 0 - 5 0.999991 3.7913e-06 - 6 109.47 0.000402107 ----------------- Step 70000 ----- CPU = 230.4044 (sec) ---------------- -TotEng = -3363.0580 KinEng = 652.5443 Temp = 301.2593 -PotEng = -4015.6022 E_bond = 0.8622 E_angle = 2.4186 -E_dihed = 0.4175 E_impro = 0.0000 E_vdwl = 791.4488 -E_coul = 14713.1761 E_long = -19523.9255 Press = 435.7487 -Volume = 11036.9353 -SHAKE stats (type/ave/delta) on step 75000 - 2 1.08998 5.15816e-06 - 4 0.94498 0 - 5 0.99998 9.46182e-06 - 6 109.47 0.000826133 ----------------- Step 75000 ----- CPU = 247.6346 (sec) ---------------- -TotEng = -3383.0821 KinEng = 650.7624 Temp = 300.4366 -PotEng = -4033.8444 E_bond = 0.5684 E_angle = 5.6815 -E_dihed = 2.5420 E_impro = 0.0000 E_vdwl = 732.5030 -E_coul = 14746.6208 E_long = -19521.7603 Press = -613.4031 -Volume = 10789.3040 -SHAKE stats (type/ave/delta) on step 80000 - 2 1.08991 2.5109e-06 - 4 0.944925 0 - 5 0.999922 7.5069e-06 - 6 109.47 0.000859488 ----------------- Step 80000 ----- CPU = 264.7853 (sec) ---------------- -TotEng = -3406.1568 KinEng = 635.2830 Temp = 293.2903 -PotEng = -4041.4398 E_bond = 0.4707 E_angle = 1.8024 -E_dihed = 0.7949 E_impro = 0.0000 E_vdwl = 799.9021 -E_coul = 14677.9349 E_long = -19522.3447 Press = 405.8665 -Volume = 11017.2963 -SHAKE stats (type/ave/delta) on step 85000 - 2 1.08995 1.60489e-06 - 4 0.94496 0 - 5 0.999959 7.48783e-06 - 6 109.47 0.000608101 ----------------- Step 85000 ----- CPU = 282.0406 (sec) ---------------- -TotEng = -3332.8782 KinEng = 669.6985 Temp = 309.1788 -PotEng = -4002.5767 E_bond = 0.4274 E_angle = 3.9091 -E_dihed = 0.6557 E_impro = 0.0000 E_vdwl = 751.8721 -E_coul = 14766.1518 E_long = -19525.5927 Press = 163.6761 -Volume = 10940.2773 -SHAKE stats (type/ave/delta) on step 90000 - 2 1.09004 2.33178e-07 - 4 0.945037 0 - 5 1.00004 3.93198e-06 - 6 109.47 0.000395059 ----------------- Step 90000 ----- CPU = 299.3302 (sec) ---------------- -TotEng = -3399.2597 KinEng = 650.3919 Temp = 300.2656 -PotEng = -4049.6516 E_bond = 0.5417 E_angle = 3.1910 -E_dihed = 1.7334 E_impro = 0.0000 E_vdwl = 782.1507 -E_coul = 14688.3647 E_long = -19525.6330 Press = 193.4538 -Volume = 10953.0579 -SHAKE stats (type/ave/delta) on step 95000 - 2 1.09014 5.00342e-06 - 4 0.945116 0 - 5 1.00013 1.62943e-05 - 6 109.47 0.00125744 ----------------- Step 95000 ----- CPU = 316.3243 (sec) ---------------- -TotEng = -3355.5395 KinEng = 645.8284 Temp = 298.1588 -PotEng = -4001.3678 E_bond = 0.8349 E_angle = 2.9643 -E_dihed = 0.2277 E_impro = 0.0000 E_vdwl = 798.6692 -E_coul = 14719.5852 E_long = -19523.6491 Press = 455.0291 -Volume = 11194.0226 -SHAKE stats (type/ave/delta) on step 100000 - 2 1.08991 2.02991e-06 - 4 0.944921 0 - 5 0.999917 8.52518e-06 - 6 109.47 0.00078353 ----------------- Step 100000 ----- CPU = 332.9074 (sec) ---------------- -TotEng = -3338.3172 KinEng = 674.2182 Temp = 311.2655 -PotEng = -4012.5354 E_bond = 0.1328 E_angle = 3.8823 -E_dihed = 0.0790 E_impro = 0.0000 E_vdwl = 742.2129 -E_coul = 14764.5052 E_long = -19523.3476 Press = -637.8756 -Volume = 11083.9073 -SHAKE stats (type/ave/delta) on step 105000 - 2 1.09002 2.82562e-07 - 4 0.945017 0 - 5 1.00002 4.58338e-06 - 6 109.47 0.000347006 ----------------- Step 105000 ----- CPU = 349.5293 (sec) ---------------- -TotEng = -3413.6650 KinEng = 645.2594 Temp = 297.8961 -PotEng = -4058.9243 E_bond = 0.1278 E_angle = 2.6056 -E_dihed = 0.5418 E_impro = 0.0000 E_vdwl = 760.7066 -E_coul = 14705.0674 E_long = -19527.9736 Press = 51.0128 -Volume = 10803.2090 -SHAKE stats (type/ave/delta) on step 110000 - 2 1.09001 4.59366e-06 - 4 0.945009 0 - 5 1.00001 5.56301e-06 - 6 109.47 0.000557702 ----------------- Step 110000 ----- CPU = 366.3153 (sec) ---------------- -TotEng = -3395.9968 KinEng = 636.0642 Temp = 293.6509 -PotEng = -4032.0610 E_bond = 0.5332 E_angle = 4.3328 -E_dihed = 0.2632 E_impro = 0.0000 E_vdwl = 790.9372 -E_coul = 14697.5230 E_long = -19525.6504 Press = 560.5808 -Volume = 10762.3924 -SHAKE stats (type/ave/delta) on step 115000 - 2 1.09003 5.67755e-07 - 4 0.94503 0 - 5 1.00003 4.2984e-06 - 6 109.47 0.000414531 ----------------- Step 115000 ----- CPU = 383.1847 (sec) ---------------- -TotEng = -3403.3058 KinEng = 609.8880 Temp = 281.5662 -PotEng = -4013.1938 E_bond = 0.1679 E_angle = 4.9335 -E_dihed = 0.7395 E_impro = 0.0000 E_vdwl = 774.7840 -E_coul = 14731.5982 E_long = -19525.4169 Press = -225.7362 -Volume = 11240.2031 -SHAKE stats (type/ave/delta) on step 120000 - 2 1.08999 3.32751e-06 - 4 0.944982 0 - 5 0.999992 1.13765e-05 - 6 109.47 0.00124541 ----------------- Step 120000 ----- CPU = 399.9832 (sec) ---------------- -TotEng = -3429.5427 KinEng = 632.9701 Temp = 292.2225 -PotEng = -4062.5129 E_bond = 0.0267 E_angle = 2.3056 -E_dihed = 0.9651 E_impro = 0.0000 E_vdwl = 802.6599 -E_coul = 14655.7272 E_long = -19524.1973 Press = 694.7711 -Volume = 10788.2680 -SHAKE stats (type/ave/delta) on step 125000 - 2 1.08998 8.85669e-07 - 4 0.944984 0 - 5 0.999985 9.1596e-06 - 6 109.47 0.00086389 ----------------- Step 125000 ----- CPU = 416.6603 (sec) ---------------- -TotEng = -3443.3160 KinEng = 638.9669 Temp = 294.9910 -PotEng = -4082.2829 E_bond = 0.2166 E_angle = 1.8628 -E_dihed = 1.8309 E_impro = 0.0000 E_vdwl = 822.5481 -E_coul = 14612.5556 E_long = -19521.2970 Press = 956.6298 -Volume = 10613.0102 -SHAKE stats (type/ave/delta) on step 130000 - 2 1.08997 6.0454e-07 - 4 0.944973 0 - 5 0.999973 4.02159e-06 - 6 109.47 0.000410782 ----------------- Step 130000 ----- CPU = 432.2007 (sec) ---------------- -TotEng = -3324.8460 KinEng = 655.4607 Temp = 302.6057 -PotEng = -3980.3067 E_bond = 0.0393 E_angle = 1.9320 -E_dihed = 0.7564 E_impro = 0.0000 E_vdwl = 745.5789 -E_coul = 14793.9004 E_long = -19522.5137 Press = -332.0335 -Volume = 11138.5443 -SHAKE stats (type/ave/delta) on step 135000 - 2 1.08992 1.29857e-07 - 4 0.944933 0 - 5 0.99993 3.92755e-06 - 6 109.47 0.000359885 ----------------- Step 135000 ----- CPU = 447.3049 (sec) ---------------- -TotEng = -3373.8197 KinEng = 624.3731 Temp = 288.2535 -PotEng = -3998.1928 E_bond = 1.8263 E_angle = 3.0113 -E_dihed = 0.0362 E_impro = 0.0000 E_vdwl = 702.6365 -E_coul = 14818.8553 E_long = -19524.5584 Press = -1454.9061 -Volume = 11252.1902 -SHAKE stats (type/ave/delta) on step 140000 - 2 1.09002 2.21857e-06 - 4 0.945015 0 - 5 1.00002 1.06162e-05 - 6 109.47 0.000958312 ----------------- Step 140000 ----- CPU = 462.2858 (sec) ---------------- -TotEng = -3364.9213 KinEng = 648.7265 Temp = 299.4967 -PotEng = -4013.6477 E_bond = 0.3620 E_angle = 2.6979 -E_dihed = 0.5444 E_impro = 0.0000 E_vdwl = 739.2572 -E_coul = 14769.5534 E_long = -19526.0625 Press = -252.2934 -Volume = 10997.4831 -SHAKE stats (type/ave/delta) on step 145000 - 2 1.09006 5.96657e-07 - 4 0.945048 0 - 5 1.00005 6.02951e-06 - 6 109.47 0.000429489 ----------------- Step 145000 ----- CPU = 478.2161 (sec) ---------------- -TotEng = -3365.5437 KinEng = 661.4806 Temp = 305.3849 -PotEng = -4027.0243 E_bond = 0.6786 E_angle = 4.6813 -E_dihed = 0.8623 E_impro = 0.0000 E_vdwl = 735.2598 -E_coul = 14754.1356 E_long = -19522.6420 Press = -541.5935 -Volume = 10916.5169 -SHAKE stats (type/ave/delta) on step 150000 - 2 1.09 7.83363e-07 - 4 0.945001 0 - 5 1 4.78698e-06 - 6 109.47 0.000545209 ----------------- Step 150000 ----- CPU = 494.1182 (sec) ---------------- -TotEng = -3415.3814 KinEng = 613.1928 Temp = 283.0920 -PotEng = -4028.5743 E_bond = 2.0730 E_angle = 3.2339 -E_dihed = 0.4301 E_impro = 0.0000 E_vdwl = 814.4732 -E_coul = 14674.4143 E_long = -19523.1987 Press = 808.0729 -Volume = 10882.0543 -SHAKE stats (type/ave/delta) on step 155000 - 2 1.09016 3.60794e-07 - 4 0.945138 0 - 5 1.00015 5.35977e-06 - 6 109.47 0.000449663 ----------------- Step 155000 ----- CPU = 511.1450 (sec) ---------------- -TotEng = -3346.2343 KinEng = 671.4228 Temp = 309.9749 -PotEng = -4017.6571 E_bond = 0.0298 E_angle = 5.5357 -E_dihed = 0.1224 E_impro = 0.0000 E_vdwl = 727.7866 -E_coul = 14773.8575 E_long = -19524.9890 Press = -651.4365 -Volume = 10902.9896 -SHAKE stats (type/ave/delta) on step 160000 - 2 1.08998 6.01418e-07 - 4 0.944985 0 - 5 0.999985 5.57758e-06 - 6 109.47 0.00042736 ----------------- Step 160000 ----- CPU = 528.0128 (sec) ---------------- -TotEng = -3376.3753 KinEng = 637.9877 Temp = 294.5390 -PotEng = -4014.3630 E_bond = 0.3724 E_angle = 8.3989 -E_dihed = 1.1536 E_impro = 0.0000 E_vdwl = 724.6899 -E_coul = 14775.1960 E_long = -19524.1738 Press = -516.4419 -Volume = 10889.0617 -SHAKE stats (type/ave/delta) on step 165000 - 2 1.08994 1.19356e-07 - 4 0.944949 0 - 5 0.999947 4.49257e-06 - 6 109.47 0.00038044 ----------------- Step 165000 ----- CPU = 544.7020 (sec) ---------------- -TotEng = -3411.1410 KinEng = 632.8141 Temp = 292.1505 -PotEng = -4043.9552 E_bond = 0.3048 E_angle = 3.5217 -E_dihed = 0.8447 E_impro = 0.0000 E_vdwl = 770.1639 -E_coul = 14706.4910 E_long = -19525.2813 Press = 149.5374 -Volume = 10862.5855 -SHAKE stats (type/ave/delta) on step 170000 - 2 1.09008 2.21785e-06 - 4 0.945074 0 - 5 1.00008 1.13031e-05 - 6 109.47 0.000778063 ----------------- Step 170000 ----- CPU = 561.3611 (sec) ---------------- -TotEng = -3385.8519 KinEng = 659.8733 Temp = 304.6429 -PotEng = -4045.7252 E_bond = 0.1309 E_angle = 6.1756 -E_dihed = 0.7919 E_impro = 0.0000 E_vdwl = 767.9813 -E_coul = 14704.6129 E_long = -19525.4177 Press = -282.5035 -Volume = 10874.5678 -SHAKE stats (type/ave/delta) on step 175000 - 2 1.09019 6.80958e-07 - 4 0.945165 0 - 5 1.00018 4.69781e-06 - 6 109.47 0.000375355 ----------------- Step 175000 ----- CPU = 577.8846 (sec) ---------------- -TotEng = -3387.9184 KinEng = 639.3612 Temp = 295.1731 -PotEng = -4027.2796 E_bond = 0.4691 E_angle = 2.7061 -E_dihed = 1.5753 E_impro = 0.0000 E_vdwl = 696.5346 -E_coul = 14799.8069 E_long = -19528.3716 Press = -1273.6869 -Volume = 10890.7722 -SHAKE stats (type/ave/delta) on step 180000 - 2 1.08999 1.89007e-06 - 4 0.944987 0 - 5 0.999987 5.47675e-06 - 6 109.47 0.000559091 ----------------- Step 180000 ----- CPU = 594.3574 (sec) ---------------- -TotEng = -3387.4223 KinEng = 659.0283 Temp = 304.2528 -PotEng = -4046.4506 E_bond = 1.4434 E_angle = 4.6045 -E_dihed = 0.5222 E_impro = 0.0000 E_vdwl = 817.9597 -E_coul = 14654.9515 E_long = -19525.9320 Press = 715.1634 -Volume = 11144.2260 -SHAKE stats (type/ave/delta) on step 185000 - 2 1.09008 2.58348e-07 - 4 0.945071 0 - 5 1.00008 4.66585e-06 - 6 109.47 0.00038159 ----------------- Step 185000 ----- CPU = 611.1836 (sec) ---------------- -TotEng = -3343.3714 KinEng = 669.2349 Temp = 308.9648 -PotEng = -4012.6063 E_bond = 0.4491 E_angle = 4.6119 -E_dihed = 2.4968 E_impro = 0.0000 E_vdwl = 728.5417 -E_coul = 14776.1753 E_long = -19524.8811 Press = -944.5213 -Volume = 11091.5625 -SHAKE stats (type/ave/delta) on step 190000 - 2 1.09014 4.92187e-06 - 4 0.945117 0 - 5 1.00013 1.69937e-05 - 6 109.47 0.00129787 ----------------- Step 190000 ----- CPU = 628.3172 (sec) ---------------- -TotEng = -3418.1004 KinEng = 640.5050 Temp = 295.7011 -PotEng = -4058.6054 E_bond = 1.9747 E_angle = 5.2787 -E_dihed = 1.0886 E_impro = 0.0000 E_vdwl = 692.5740 -E_coul = 14766.0096 E_long = -19525.5309 Press = -2259.5119 -Volume = 11123.6185 -SHAKE stats (type/ave/delta) on step 195000 - 2 1.08996 4.94662e-07 - 4 0.944961 0 - 5 0.99996 5.46467e-06 - 6 109.47 0.000512858 ----------------- Step 195000 ----- CPU = 644.9475 (sec) ---------------- -TotEng = -3381.7180 KinEng = 647.3752 Temp = 298.8729 -PotEng = -4029.0932 E_bond = 0.1453 E_angle = 4.5228 -E_dihed = 0.4590 E_impro = 0.0000 E_vdwl = 757.1158 -E_coul = 14733.7510 E_long = -19525.0871 Press = -41.8133 -Volume = 10815.0035 -SHAKE stats (type/ave/delta) on step 200000 - 2 1.09 1.92738e-06 - 4 0.944999 0 - 5 0.999999 6.84697e-06 - 6 109.47 0.000516176 ----------------- Step 200000 ----- CPU = 661.4222 (sec) ---------------- -TotEng = -3391.5815 KinEng = 618.4409 Temp = 285.5148 -PotEng = -4010.0224 E_bond = 0.3707 E_angle = 0.7553 -E_dihed = 1.4872 E_impro = 0.0000 E_vdwl = 783.7806 -E_coul = 14725.9165 E_long = -19522.3326 Press = 527.6437 -Volume = 10851.6136 -SHAKE stats (type/ave/delta) on step 205000 - 2 1.08999 4.43438e-06 - 4 0.94499 0 - 5 0.999992 1.57719e-05 - 6 109.47 0.00146344 ----------------- Step 205000 ----- CPU = 677.7110 (sec) ---------------- -TotEng = -3412.3284 KinEng = 639.4138 Temp = 295.1974 -PotEng = -4051.7423 E_bond = 1.5143 E_angle = 5.0137 -E_dihed = 0.0306 E_impro = 0.0000 E_vdwl = 781.7054 -E_coul = 14684.1887 E_long = -19524.1950 Press = 333.4357 -Volume = 10879.0980 -SHAKE stats (type/ave/delta) on step 210000 - 2 1.09004 1.14034e-06 - 4 0.945035 0 - 5 1.00004 6.43958e-06 - 6 109.47 0.000619495 ----------------- Step 210000 ----- CPU = 694.1435 (sec) ---------------- -TotEng = -3445.7569 KinEng = 640.6677 Temp = 295.7762 -PotEng = -4086.4245 E_bond = 1.4060 E_angle = 2.1502 -E_dihed = 0.1560 E_impro = 0.0000 E_vdwl = 756.8587 -E_coul = 14679.1195 E_long = -19526.1149 Press = -791.3468 -Volume = 10952.0287 -SHAKE stats (type/ave/delta) on step 215000 - 2 1.09006 5.4799e-07 - 4 0.945048 0 - 5 1.00005 4.73391e-06 - 6 109.47 0.000367041 ----------------- Step 215000 ----- CPU = 710.4942 (sec) ---------------- -TotEng = -3381.1474 KinEng = 648.3681 Temp = 299.3313 -PotEng = -4029.5154 E_bond = 0.4454 E_angle = 5.1205 -E_dihed = 1.2318 E_impro = 0.0000 E_vdwl = 775.2026 -E_coul = 14710.4723 E_long = -19521.9881 Press = 293.3635 -Volume = 10747.0883 -SHAKE stats (type/ave/delta) on step 220000 - 2 1.08993 2.12549e-06 - 4 0.944936 0 - 5 0.999933 8.52617e-06 - 6 109.47 0.000785741 ----------------- Step 220000 ----- CPU = 726.5768 (sec) ---------------- -TotEng = -3414.6155 KinEng = 656.0599 Temp = 302.8823 -PotEng = -4070.6754 E_bond = 0.9604 E_angle = 2.6958 -E_dihed = 0.1011 E_impro = 0.0000 E_vdwl = 764.3836 -E_coul = 14686.1659 E_long = -19524.9821 Press = -417.5253 -Volume = 11057.5792 -SHAKE stats (type/ave/delta) on step 225000 - 2 1.08991 8.04685e-07 - 4 0.944922 0 - 5 0.999918 3.86893e-06 - 6 109.47 0.000359961 ----------------- Step 225000 ----- CPU = 742.4518 (sec) ---------------- -TotEng = -3364.4019 KinEng = 663.4384 Temp = 306.2888 -PotEng = -4027.8404 E_bond = 0.2925 E_angle = 4.2869 -E_dihed = 0.1872 E_impro = 0.0000 E_vdwl = 717.7454 -E_coul = 14777.0383 E_long = -19527.3907 Press = -685.0149 -Volume = 10749.0914 -SHAKE stats (type/ave/delta) on step 230000 - 2 1.08992 3.53057e-06 - 4 0.944927 0 - 5 0.999923 5.36183e-06 - 6 109.47 0.000490728 ----------------- Step 230000 ----- CPU = 758.3313 (sec) ---------------- -TotEng = -3307.9253 KinEng = 658.6842 Temp = 304.0939 -PotEng = -3966.6094 E_bond = 2.4813 E_angle = 1.3427 -E_dihed = 1.0218 E_impro = 0.0000 E_vdwl = 754.6200 -E_coul = 14799.5218 E_long = -19525.5969 Press = 360.7127 -Volume = 10986.8590 -SHAKE stats (type/ave/delta) on step 235000 - 2 1.0901 5.05331e-06 - 4 0.945081 0 - 5 1.00009 1.11278e-05 - 6 109.47 0.0013406 ----------------- Step 235000 ----- CPU = 774.6484 (sec) ---------------- -TotEng = -3424.5721 KinEng = 638.8470 Temp = 294.9357 -PotEng = -4063.4191 E_bond = 0.0355 E_angle = 4.2678 -E_dihed = 0.3486 E_impro = 0.0000 E_vdwl = 803.3262 -E_coul = 14652.5529 E_long = -19523.9501 Press = 228.1055 -Volume = 11151.6366 -SHAKE stats (type/ave/delta) on step 240000 - 2 1.09004 1.48148e-07 - 4 0.945036 0 - 5 1.00004 4.09243e-06 - 6 109.47 0.000364929 ----------------- Step 240000 ----- CPU = 791.3484 (sec) ---------------- -TotEng = -3436.0121 KinEng = 658.5543 Temp = 304.0339 -PotEng = -4094.5664 E_bond = 1.3969 E_angle = 1.6665 -E_dihed = 0.1834 E_impro = 0.0000 E_vdwl = 798.6813 -E_coul = 14629.0830 E_long = -19525.5775 Press = 462.3198 -Volume = 10740.0757 -SHAKE stats (type/ave/delta) on step 245000 - 2 1.09007 2.50242e-06 - 4 0.945064 0 - 5 1.00007 6.38826e-06 - 6 109.47 0.000565324 ----------------- Step 245000 ----- CPU = 807.7896 (sec) ---------------- -TotEng = -3359.1550 KinEng = 647.1078 Temp = 298.7494 -PotEng = -4006.2629 E_bond = 2.7635 E_angle = 3.7299 -E_dihed = 1.0755 E_impro = 0.0000 E_vdwl = 810.5736 -E_coul = 14699.3866 E_long = -19523.7921 Press = 991.6740 -Volume = 11074.0642 -SHAKE stats (type/ave/delta) on step 250000 - 2 1.08988 5.24732e-07 - 4 0.944892 0 - 5 0.999887 4.85837e-06 - 6 109.47 0.000480311 ----------------- Step 250000 ----- CPU = 824.3445 (sec) ---------------- -TotEng = -3436.3868 KinEng = 638.4127 Temp = 294.7352 -PotEng = -4074.7995 E_bond = 0.5978 E_angle = 3.4949 -E_dihed = 0.4266 E_impro = 0.0000 E_vdwl = 786.0349 -E_coul = 14659.6795 E_long = -19525.0332 Press = -176.7309 -Volume = 10898.9780 -SHAKE stats (type/ave/delta) on step 255000 - 2 1.09002 2.42748e-06 - 4 0.945016 0 - 5 1.00002 1.23731e-05 - 6 109.47 0.00104868 ----------------- Step 255000 ----- CPU = 839.4003 (sec) ---------------- -TotEng = -3389.6377 KinEng = 638.0668 Temp = 294.5755 -PotEng = -4027.7045 E_bond = 0.1888 E_angle = 3.6900 -E_dihed = 0.3333 E_impro = 0.0000 E_vdwl = 780.1556 -E_coul = 14712.3687 E_long = -19524.4409 Press = 356.4881 -Volume = 10886.4216 -SHAKE stats (type/ave/delta) on step 260000 - 2 1.08993 8.70408e-07 - 4 0.944942 0 - 5 0.999939 6.09646e-06 - 6 109.47 0.000577888 ----------------- Step 260000 ----- CPU = 854.5087 (sec) ---------------- -TotEng = -3335.3106 KinEng = 643.4979 Temp = 297.0828 -PotEng = -3978.8084 E_bond = 0.5529 E_angle = 2.9941 -E_dihed = 1.0749 E_impro = 0.0000 E_vdwl = 743.9535 -E_coul = 14796.8598 E_long = -19524.2436 Press = -145.7478 -Volume = 11126.1377 -SHAKE stats (type/ave/delta) on step 265000 - 2 1.08996 4.23123e-06 - 4 0.944962 0 - 5 0.999961 7.18721e-06 - 6 109.47 0.000602108 ----------------- Step 265000 ----- CPU = 869.5173 (sec) ---------------- -TotEng = -3360.1289 KinEng = 665.0772 Temp = 307.0454 -PotEng = -4025.2061 E_bond = 0.0256 E_angle = 6.9487 -E_dihed = 1.2772 E_impro = 0.0000 E_vdwl = 756.0303 -E_coul = 14735.7374 E_long = -19525.2253 Press = 207.1733 -Volume = 10698.3774 -SHAKE stats (type/ave/delta) on step 270000 - 2 1.08996 9.33775e-07 - 4 0.944964 0 - 5 0.999963 5.86792e-06 - 6 109.47 0.000542276 ----------------- Step 270000 ----- CPU = 884.5938 (sec) ---------------- -TotEng = -3389.6148 KinEng = 650.0483 Temp = 300.1070 -PotEng = -4039.6631 E_bond = 1.6729 E_angle = 3.4571 -E_dihed = 0.3670 E_impro = 0.0000 E_vdwl = 767.2635 -E_coul = 14716.0307 E_long = -19528.4542 Press = 78.7211 -Volume = 10831.2530 -SHAKE stats (type/ave/delta) on step 275000 - 2 1.08998 1.21502e-06 - 4 0.94498 0 - 5 0.99998 5.43225e-06 - 6 109.47 0.000488216 ----------------- Step 275000 ----- CPU = 900.0302 (sec) ---------------- -TotEng = -3394.0824 KinEng = 616.5305 Temp = 284.6328 -PotEng = -4010.6129 E_bond = 2.0514 E_angle = 5.0389 -E_dihed = 1.0448 E_impro = 0.0000 E_vdwl = 821.2440 -E_coul = 14684.5381 E_long = -19524.5301 Press = 1093.5920 -Volume = 10821.5582 -SHAKE stats (type/ave/delta) on step 280000 - 2 1.09007 3.5088e-06 - 4 0.945062 0 - 5 1.00007 1.01647e-05 - 6 109.47 0.0010647 ----------------- Step 280000 ----- CPU = 917.0587 (sec) ---------------- -TotEng = -3375.2678 KinEng = 653.1684 Temp = 301.5474 -PotEng = -4028.4362 E_bond = 2.7524 E_angle = 2.6301 -E_dihed = 0.1490 E_impro = 0.0000 E_vdwl = 775.7157 -E_coul = 14713.3870 E_long = -19523.0705 Press = 342.7850 -Volume = 10929.6561 -SHAKE stats (type/ave/delta) on step 285000 - 2 1.09001 3.75429e-07 - 4 0.945011 0 - 5 1.00001 4.50484e-06 - 6 109.47 0.000396044 ----------------- Step 285000 ----- CPU = 933.9739 (sec) ---------------- -TotEng = -3408.8098 KinEng = 661.1397 Temp = 305.2275 -PotEng = -4069.9495 E_bond = 0.9963 E_angle = 4.2031 -E_dihed = 0.2632 E_impro = 0.0000 E_vdwl = 799.4136 -E_coul = 14649.1413 E_long = -19523.9671 Press = 655.1483 -Volume = 10766.6125 -SHAKE stats (type/ave/delta) on step 290000 - 2 1.08998 6.60152e-07 - 4 0.944986 0 - 5 0.999986 6.494e-06 - 6 109.47 0.000476754 ----------------- Step 290000 ----- CPU = 951.0400 (sec) ---------------- -TotEng = -3410.9642 KinEng = 651.2527 Temp = 300.6630 -PotEng = -4062.2170 E_bond = 0.8963 E_angle = 2.8522 -E_dihed = 0.1487 E_impro = 0.0000 E_vdwl = 854.7344 -E_coul = 14604.3700 E_long = -19525.2185 Press = 1500.3793 -Volume = 10844.0352 -SHAKE stats (type/ave/delta) on step 295000 - 2 1.09012 1.54783e-06 - 4 0.945103 0 - 5 1.00011 7.97141e-06 - 6 109.47 0.000742281 ----------------- Step 295000 ----- CPU = 968.0320 (sec) ---------------- -TotEng = -3420.8532 KinEng = 628.5194 Temp = 290.1678 -PotEng = -4049.3726 E_bond = 1.6446 E_angle = 6.2436 -E_dihed = 1.1014 E_impro = 0.0000 E_vdwl = 750.8954 -E_coul = 14715.8641 E_long = -19525.1217 Press = -715.5355 -Volume = 10959.0091 -SHAKE stats (type/ave/delta) on step 300000 - 2 1.09014 8.28925e-07 - 4 0.945117 0 - 5 1.00013 6.23536e-06 - 6 109.47 0.000594452 ----------------- Step 300000 ----- CPU = 985.3121 (sec) ---------------- -TotEng = -3458.5060 KinEng = 647.3965 Temp = 298.8827 -PotEng = -4105.9025 E_bond = 0.1001 E_angle = 3.1087 -E_dihed = 0.1089 E_impro = 0.0000 E_vdwl = 798.7935 -E_coul = 14616.1185 E_long = -19524.1321 Press = 258.9949 -Volume = 10681.2971 -SHAKE stats (type/ave/delta) on step 305000 - 2 1.09002 1.4037e-06 - 4 0.945019 0 - 5 1.00002 9.31735e-06 - 6 109.47 0.000874676 ----------------- Step 305000 ----- CPU = 1002.3824 (sec) ---------------- -TotEng = -3315.8742 KinEng = 668.6112 Temp = 308.6769 -PotEng = -3984.4854 E_bond = 1.0857 E_angle = 2.0002 -E_dihed = 0.8378 E_impro = 0.0000 E_vdwl = 742.0435 -E_coul = 14789.9785 E_long = -19520.4311 Press = 201.0702 -Volume = 10840.8021 -SHAKE stats (type/ave/delta) on step 310000 - 2 1.08989 1.97669e-06 - 4 0.944905 0 - 5 0.9999 8.37803e-06 - 6 109.47 0.000627545 ----------------- Step 310000 ----- CPU = 1019.3798 (sec) ---------------- -TotEng = -3372.3630 KinEng = 638.1082 Temp = 294.5946 -PotEng = -4010.4712 E_bond = 0.0826 E_angle = 3.0292 -E_dihed = 1.1963 E_impro = 0.0000 E_vdwl = 762.8949 -E_coul = 14747.2604 E_long = -19524.9346 Press = 212.2050 -Volume = 10853.4020 -SHAKE stats (type/ave/delta) on step 315000 - 2 1.08996 7.65503e-07 - 4 0.944964 0 - 5 0.999963 3.64463e-06 - 6 109.47 0.000396119 ----------------- Step 315000 ----- CPU = 1036.4644 (sec) ---------------- -TotEng = -3385.7391 KinEng = 661.5980 Temp = 305.4391 -PotEng = -4047.3371 E_bond = 0.2537 E_angle = 3.4515 -E_dihed = 0.9821 E_impro = 0.0000 E_vdwl = 753.9224 -E_coul = 14720.0717 E_long = -19526.0184 Press = -440.2506 -Volume = 10895.6213 -SHAKE stats (type/ave/delta) on step 320000 - 2 1.09008 7.50694e-07 - 4 0.94507 0 - 5 1.00008 6.73489e-06 - 6 109.47 0.000525186 ----------------- Step 320000 ----- CPU = 1053.8310 (sec) ---------------- -TotEng = -3401.0514 KinEng = 660.4270 Temp = 304.8985 -PotEng = -4061.4784 E_bond = 0.8991 E_angle = 3.7158 -E_dihed = 0.2499 E_impro = 0.0000 E_vdwl = 818.4545 -E_coul = 14640.7445 E_long = -19525.5421 Press = 663.0706 -Volume = 11007.5899 -SHAKE stats (type/ave/delta) on step 325000 - 2 1.09008 5.53606e-07 - 4 0.945072 0 - 5 1.00008 5.40471e-06 - 6 109.47 0.000468089 ----------------- Step 325000 ----- CPU = 1071.2632 (sec) ---------------- -TotEng = -3374.9945 KinEng = 614.0168 Temp = 283.4723 -PotEng = -3989.0112 E_bond = 0.0395 E_angle = 7.4693 -E_dihed = 0.5965 E_impro = 0.0000 E_vdwl = 781.6853 -E_coul = 14746.9011 E_long = -19525.7029 Press = 165.3373 -Volume = 11108.8193 -SHAKE stats (type/ave/delta) on step 330000 - 2 1.09003 1.91812e-07 - 4 0.945029 0 - 5 1.00003 4.84014e-06 - 6 109.47 0.000340902 ----------------- Step 330000 ----- CPU = 1088.4067 (sec) ---------------- -TotEng = -3394.2631 KinEng = 660.7362 Temp = 305.0412 -PotEng = -4054.9992 E_bond = 0.1397 E_angle = 5.6122 -E_dihed = 1.3431 E_impro = 0.0000 E_vdwl = 759.8662 -E_coul = 14704.7107 E_long = -19526.6711 Press = 101.3962 -Volume = 10695.6199 -SHAKE stats (type/ave/delta) on step 335000 - 2 1.0899 1.52466e-06 - 4 0.944909 0 - 5 0.999905 4.3372e-06 - 6 109.47 0.000531076 ----------------- Step 335000 ----- CPU = 1105.8140 (sec) ---------------- -TotEng = -3350.3404 KinEng = 657.0600 Temp = 303.3440 -PotEng = -4007.4004 E_bond = 0.2534 E_angle = 1.1779 -E_dihed = 3.7944 E_impro = 0.0000 E_vdwl = 797.0058 -E_coul = 14715.0371 E_long = -19524.6690 Press = 566.8058 -Volume = 11139.1792 -SHAKE stats (type/ave/delta) on step 340000 - 2 1.08998 2.3296e-06 - 4 0.944986 0 - 5 0.999986 6.5766e-06 - 6 109.47 0.000672176 ----------------- Step 340000 ----- CPU = 1123.1132 (sec) ---------------- -TotEng = -3396.1034 KinEng = 656.5946 Temp = 303.1292 -PotEng = -4052.6980 E_bond = 2.2197 E_angle = 2.7377 -E_dihed = 0.5413 E_impro = 0.0000 E_vdwl = 789.9139 -E_coul = 14675.4450 E_long = -19523.5555 Press = 575.4243 -Volume = 10905.0795 -SHAKE stats (type/ave/delta) on step 345000 - 2 1.09001 3.91209e-07 - 4 0.945005 0 - 5 1.00001 5.23309e-06 - 6 109.47 0.000541478 ----------------- Step 345000 ----- CPU = 1140.4575 (sec) ---------------- -TotEng = -3389.2901 KinEng = 653.8130 Temp = 301.8450 -PotEng = -4043.1032 E_bond = 1.3153 E_angle = 2.8867 -E_dihed = 0.1857 E_impro = 0.0000 E_vdwl = 830.5153 -E_coul = 14647.5254 E_long = -19525.5315 Press = 1340.6856 -Volume = 10859.8099 -SHAKE stats (type/ave/delta) on step 350000 - 2 1.08999 4.12366e-06 - 4 0.944987 0 - 5 0.999987 1.33567e-05 - 6 109.47 0.00180333 ----------------- Step 350000 ----- CPU = 1157.8290 (sec) ---------------- -TotEng = -3358.0203 KinEng = 638.0409 Temp = 294.5635 -PotEng = -3996.0612 E_bond = 0.2005 E_angle = 3.7662 -E_dihed = 1.6394 E_impro = 0.0000 E_vdwl = 794.1154 -E_coul = 14728.4209 E_long = -19524.2035 Press = 862.3975 -Volume = 10861.4145 -SHAKE stats (type/ave/delta) on step 355000 - 2 1.08985 4.97865e-06 - 4 0.944873 0 - 5 0.999867 8.55247e-06 - 6 109.47 0.000812995 ----------------- Step 355000 ----- CPU = 1174.7983 (sec) ---------------- -TotEng = -3400.7895 KinEng = 645.2788 Temp = 297.9051 -PotEng = -4046.0683 E_bond = 1.7732 E_angle = 2.8910 -E_dihed = 0.3361 E_impro = 0.0000 E_vdwl = 815.8316 -E_coul = 14655.4790 E_long = -19522.3793 Press = 508.0470 -Volume = 11002.0132 -SHAKE stats (type/ave/delta) on step 360000 - 2 1.09003 1.2677e-06 - 4 0.945027 0 - 5 1.00003 3.54576e-06 - 6 109.47 0.000381191 ----------------- Step 360000 ----- CPU = 1191.8724 (sec) ---------------- -TotEng = -3364.7046 KinEng = 644.4080 Temp = 297.5030 -PotEng = -4009.1126 E_bond = 0.1562 E_angle = 5.6545 -E_dihed = 0.3922 E_impro = 0.0000 E_vdwl = 751.0579 -E_coul = 14758.1044 E_long = -19524.4777 Press = -66.1039 -Volume = 10890.6232 -SHAKE stats (type/ave/delta) on step 365000 - 2 1.09011 1.53932e-06 - 4 0.945093 0 - 5 1.0001 6.53976e-06 - 6 109.47 0.000620583 ----------------- Step 365000 ----- CPU = 1208.9354 (sec) ---------------- -TotEng = -3374.1005 KinEng = 665.6413 Temp = 307.3058 -PotEng = -4039.7418 E_bond = 2.4683 E_angle = 5.9103 -E_dihed = 0.2360 E_impro = 0.0000 E_vdwl = 840.2634 -E_coul = 14633.9733 E_long = -19522.5930 Press = 1058.5462 -Volume = 11054.9992 -SHAKE stats (type/ave/delta) on step 370000 - 2 1.09001 7.85954e-07 - 4 0.945007 0 - 5 1.00001 5.65626e-06 - 6 109.47 0.000720764 ----------------- Step 370000 ----- CPU = 1226.1804 (sec) ---------------- -TotEng = -3457.9433 KinEng = 614.3117 Temp = 283.6085 -PotEng = -4072.2550 E_bond = 0.6714 E_angle = 3.7390 -E_dihed = 0.7909 E_impro = 0.0000 E_vdwl = 776.7063 -E_coul = 14664.8205 E_long = -19518.9831 Press = -569.0736 -Volume = 10973.8529 -SHAKE stats (type/ave/delta) on step 375000 - 2 1.08995 6.35202e-07 - 4 0.944956 0 - 5 0.999955 4.83314e-06 - 6 109.47 0.000489793 ----------------- Step 375000 ----- CPU = 1243.3345 (sec) ---------------- -TotEng = -3400.9387 KinEng = 666.8594 Temp = 307.8681 -PotEng = -4067.7981 E_bond = 0.4734 E_angle = 3.8153 -E_dihed = 3.1182 E_impro = 0.0000 E_vdwl = 847.7864 -E_coul = 14603.8701 E_long = -19526.8614 Press = 1021.3188 -Volume = 11120.4803 -SHAKE stats (type/ave/delta) on step 380000 - 2 1.08992 1.19737e-06 - 4 0.944931 0 - 5 0.999928 4.35719e-06 - 6 109.47 0.000543346 ----------------- Step 380000 ----- CPU = 1258.7443 (sec) ---------------- -TotEng = -3396.1025 KinEng = 654.0505 Temp = 301.9547 -PotEng = -4050.1530 E_bond = 0.4436 E_angle = 4.1508 -E_dihed = 0.9697 E_impro = 0.0000 E_vdwl = 813.5728 -E_coul = 14653.3188 E_long = -19522.6087 Press = 782.4612 -Volume = 10867.8760 -SHAKE stats (type/ave/delta) on step 385000 - 2 1.08998 3.76999e-07 - 4 0.944982 0 - 5 0.999981 4.78201e-06 - 6 109.47 0.00042623 ----------------- Step 385000 ----- CPU = 1274.1500 (sec) ---------------- -TotEng = -3385.3844 KinEng = 658.0257 Temp = 303.7899 -PotEng = -4043.4101 E_bond = 0.4190 E_angle = 3.2068 -E_dihed = 0.6781 E_impro = 0.0000 E_vdwl = 741.1491 -E_coul = 14735.7197 E_long = -19524.5827 Press = -674.6062 -Volume = 11007.1962 -SHAKE stats (type/ave/delta) on step 390000 - 2 1.08997 3.1716e-07 - 4 0.944972 0 - 5 0.999971 3.89273e-06 - 6 109.47 0.000455018 ----------------- Step 390000 ----- CPU = 1289.3729 (sec) ---------------- -TotEng = -3337.9827 KinEng = 669.7354 Temp = 309.1959 -PotEng = -4007.7181 E_bond = 4.5357 E_angle = 2.5775 -E_dihed = 0.2029 E_impro = 0.0000 E_vdwl = 707.8490 -E_coul = 14799.8807 E_long = -19522.7640 Press = -1691.5155 -Volume = 11368.8605 -SHAKE stats (type/ave/delta) on step 395000 - 2 1.08989 5.77479e-07 - 4 0.944907 0 - 5 0.9999 5.45326e-06 - 6 109.47 0.000480698 ----------------- Step 395000 ----- CPU = 1304.4150 (sec) ---------------- -TotEng = -3381.0268 KinEng = 644.5147 Temp = 297.5523 -PotEng = -4025.5415 E_bond = 1.0958 E_angle = 2.1326 -E_dihed = 1.2384 E_impro = 0.0000 E_vdwl = 753.4816 -E_coul = 14740.7629 E_long = -19524.2528 Press = 170.9164 -Volume = 10751.2667 -SHAKE stats (type/ave/delta) on step 400000 - 2 1.08991 1.80739e-06 - 4 0.944919 0 - 5 0.999915 7.62658e-06 - 6 109.47 0.0006159 ----------------- Step 400000 ----- CPU = 1319.3375 (sec) ---------------- -TotEng = -3341.4244 KinEng = 659.8895 Temp = 304.6503 -PotEng = -4001.3139 E_bond = 0.6876 E_angle = 5.2884 -E_dihed = 0.0939 E_impro = 0.0000 E_vdwl = 714.5154 -E_coul = 14799.4326 E_long = -19521.3318 Press = -1046.0972 -Volume = 11015.2172 -SHAKE stats (type/ave/delta) on step 405000 - 2 1.09006 1.60026e-06 - 4 0.945052 0 - 5 1.00006 4.76107e-06 - 6 109.47 0.000425771 ----------------- Step 405000 ----- CPU = 1335.8011 (sec) ---------------- -TotEng = -3287.0280 KinEng = 653.4161 Temp = 301.6618 -PotEng = -3940.4442 E_bond = 0.5876 E_angle = 3.7802 -E_dihed = 0.0252 E_impro = 0.0000 E_vdwl = 730.2816 -E_coul = 14845.9596 E_long = -19521.0785 Press = -233.2719 -Volume = 11041.7228 -SHAKE stats (type/ave/delta) on step 410000 - 2 1.08992 2.24393e-06 - 4 0.944929 0 - 5 0.999925 7.79285e-06 - 6 109.47 0.000542957 ----------------- Step 410000 ----- CPU = 1352.0268 (sec) ---------------- -TotEng = -3343.8564 KinEng = 680.5934 Temp = 314.2087 -PotEng = -4024.4497 E_bond = 0.1067 E_angle = 2.0996 -E_dihed = 0.1673 E_impro = 0.0000 E_vdwl = 826.7883 -E_coul = 14667.2260 E_long = -19520.8377 Press = 1385.0894 -Volume = 10817.6505 -SHAKE stats (type/ave/delta) on step 415000 - 2 1.08999 5.23042e-07 - 4 0.94499 0 - 5 0.99999 5.34202e-06 - 6 109.47 0.00042026 ----------------- Step 415000 ----- CPU = 1368.9173 (sec) ---------------- -TotEng = -3371.1595 KinEng = 666.0480 Temp = 307.4935 -PotEng = -4037.2075 E_bond = 1.0189 E_angle = 2.9733 -E_dihed = 0.3542 E_impro = 0.0000 E_vdwl = 803.3436 -E_coul = 14680.6231 E_long = -19525.5207 Press = 609.0351 -Volume = 10964.4967 -SHAKE stats (type/ave/delta) on step 420000 - 2 1.08995 6.06822e-07 - 4 0.944957 0 - 5 0.999956 5.60492e-06 - 6 109.47 0.000499585 ----------------- Step 420000 ----- CPU = 1385.4254 (sec) ---------------- -TotEng = -3342.6701 KinEng = 662.1957 Temp = 305.7150 -PotEng = -4004.8657 E_bond = 1.6467 E_angle = 2.5987 -E_dihed = 1.1463 E_impro = 0.0000 E_vdwl = 770.1435 -E_coul = 14743.0877 E_long = -19523.4886 Press = 662.7588 -Volume = 10813.6058 -SHAKE stats (type/ave/delta) on step 425000 - 2 1.09001 1.06731e-06 - 4 0.945006 6.66134e-16 - 5 1.00001 5.73519e-06 - 6 109.47 0.000436467 ----------------- Step 425000 ----- CPU = 1402.0412 (sec) ---------------- -TotEng = -3390.2382 KinEng = 622.1198 Temp = 287.2133 -PotEng = -4012.3580 E_bond = 0.2718 E_angle = 3.5510 -E_dihed = 0.1512 E_impro = 0.0000 E_vdwl = 741.6027 -E_coul = 14765.9406 E_long = -19523.8753 Press = -397.8047 -Volume = 10895.9889 -SHAKE stats (type/ave/delta) on step 430000 - 2 1.08991 5.78176e-07 - 4 0.944923 0 - 5 0.999919 4.33668e-06 - 6 109.47 0.000456808 ----------------- Step 430000 ----- CPU = 1418.5571 (sec) ---------------- -TotEng = -3393.3257 KinEng = 623.1686 Temp = 287.6974 -PotEng = -4016.4943 E_bond = 0.0060 E_angle = 4.2521 -E_dihed = 1.0972 E_impro = 0.0000 E_vdwl = 754.9174 -E_coul = 14746.1825 E_long = -19522.9496 Press = -51.1085 -Volume = 10880.4527 -SHAKE stats (type/ave/delta) on step 435000 - 2 1.08999 9.29352e-07 - 4 0.944989 0 - 5 0.99999 4.32397e-06 - 6 109.47 0.000454042 ----------------- Step 435000 ----- CPU = 1435.1253 (sec) ---------------- -TotEng = -3347.3481 KinEng = 652.1489 Temp = 301.0767 -PotEng = -3999.4969 E_bond = 1.0698 E_angle = 3.3082 -E_dihed = 1.1117 E_impro = 0.0000 E_vdwl = 781.8085 -E_coul = 14737.4645 E_long = -19524.2597 Press = 545.6903 -Volume = 10808.3791 -SHAKE stats (type/ave/delta) on step 440000 - 2 1.08999 9.15212e-07 - 4 0.944993 0 - 5 0.999994 8.61666e-06 - 6 109.47 0.000549382 ----------------- Step 440000 ----- CPU = 1451.8081 (sec) ---------------- -TotEng = -3370.0299 KinEng = 650.4285 Temp = 300.2825 -PotEng = -4020.4584 E_bond = 1.1808 E_angle = 3.9673 -E_dihed = 2.7690 E_impro = 0.0000 E_vdwl = 753.1585 -E_coul = 14740.6407 E_long = -19522.1747 Press = -175.5310 -Volume = 10997.6450 -SHAKE stats (type/ave/delta) on step 445000 - 2 1.0899 4.92689e-08 - 4 0.944912 0 - 5 0.999907 4.42843e-06 - 6 109.47 0.000350105 ----------------- Step 445000 ----- CPU = 1468.6414 (sec) ---------------- -TotEng = -3431.4568 KinEng = 637.3101 Temp = 294.2262 -PotEng = -4068.7670 E_bond = 0.5773 E_angle = 4.6647 -E_dihed = 0.5318 E_impro = 0.0000 E_vdwl = 842.7847 -E_coul = 14609.6143 E_long = -19526.9397 Press = 896.6420 -Volume = 10913.2081 -SHAKE stats (type/ave/delta) on step 450000 - 2 1.09001 2.71028e-06 - 4 0.945004 0 - 5 1.00001 7.33031e-06 - 6 109.47 0.000592013 ----------------- Step 450000 ----- CPU = 1485.5911 (sec) ---------------- -TotEng = -3357.8457 KinEng = 672.7443 Temp = 310.5850 -PotEng = -4030.5900 E_bond = 0.5015 E_angle = 5.6604 -E_dihed = 0.8723 E_impro = 0.0000 E_vdwl = 724.2378 -E_coul = 14762.9363 E_long = -19524.7983 Press = -438.5461 -Volume = 10701.3685 -SHAKE stats (type/ave/delta) on step 455000 - 2 1.09009 8.88855e-07 - 4 0.945074 0 - 5 1.00008 5.59272e-06 - 6 109.47 0.000482408 ----------------- Step 455000 ----- CPU = 1502.1922 (sec) ---------------- -TotEng = -3417.0352 KinEng = 618.1849 Temp = 285.3966 -PotEng = -4035.2201 E_bond = 0.2009 E_angle = 4.2584 -E_dihed = 0.2602 E_impro = 0.0000 E_vdwl = 740.6779 -E_coul = 14743.4611 E_long = -19524.0786 Press = -404.5270 -Volume = 10896.3826 -SHAKE stats (type/ave/delta) on step 460000 - 2 1.08995 3.23681e-06 - 4 0.944956 0 - 5 0.999954 6.5967e-06 - 6 109.47 0.000550404 ----------------- Step 460000 ----- CPU = 1518.8475 (sec) ---------------- -TotEng = -3429.9728 KinEng = 639.4982 Temp = 295.2363 -PotEng = -4069.4711 E_bond = 0.2252 E_angle = 8.7515 -E_dihed = 1.0502 E_impro = 0.0000 E_vdwl = 741.2107 -E_coul = 14703.3123 E_long = -19524.0210 Press = -599.8092 -Volume = 10852.9270 -SHAKE stats (type/ave/delta) on step 465000 - 2 1.09001 3.26702e-07 - 4 0.945009 0 - 5 1.00001 3.98256e-06 - 6 109.47 0.000347361 ----------------- Step 465000 ----- CPU = 1535.5349 (sec) ---------------- -TotEng = -3396.1531 KinEng = 638.3398 Temp = 294.7015 -PotEng = -4034.4929 E_bond = 0.4798 E_angle = 6.5089 -E_dihed = 0.1084 E_impro = 0.0000 E_vdwl = 811.2719 -E_coul = 14672.3552 E_long = -19525.2170 Press = 965.9626 -Volume = 10801.5903 -SHAKE stats (type/ave/delta) on step 470000 - 2 1.09001 1.02709e-06 - 4 0.94501 0 - 5 1.00001 6.23374e-06 - 6 109.47 0.000556454 ----------------- Step 470000 ----- CPU = 1552.4197 (sec) ---------------- -TotEng = -3439.0759 KinEng = 631.4943 Temp = 291.5412 -PotEng = -4070.5702 E_bond = 0.1215 E_angle = 4.7027 -E_dihed = 0.3742 E_impro = 0.0000 E_vdwl = 792.3427 -E_coul = 14658.2959 E_long = -19526.4072 Press = 370.3188 -Volume = 10786.9617 -SHAKE stats (type/ave/delta) on step 475000 - 2 1.08993 1.64749e-06 - 4 0.94494 0 - 5 0.999937 6.95141e-06 - 6 109.47 0.000777176 ----------------- Step 475000 ----- CPU = 1569.0853 (sec) ---------------- -TotEng = -3370.0810 KinEng = 641.5207 Temp = 296.1700 -PotEng = -4011.6017 E_bond = 0.1605 E_angle = 4.3252 -E_dihed = 2.8585 E_impro = 0.0000 E_vdwl = 803.8742 -E_coul = 14698.9386 E_long = -19521.7586 Press = 711.0633 -Volume = 11020.9659 -SHAKE stats (type/ave/delta) on step 480000 - 2 1.09001 2.96347e-07 - 4 0.945012 0 - 5 1.00001 3.68444e-06 - 6 109.47 0.000387062 ----------------- Step 480000 ----- CPU = 1585.7367 (sec) ---------------- -TotEng = -3326.0508 KinEng = 657.2689 Temp = 303.4405 -PotEng = -3983.3197 E_bond = 0.3373 E_angle = 5.2392 -E_dihed = 0.4116 E_impro = 0.0000 E_vdwl = 741.6009 -E_coul = 14792.6470 E_long = -19523.5559 Press = -174.9075 -Volume = 10971.8890 -SHAKE stats (type/ave/delta) on step 485000 - 2 1.09003 1.52518e-06 - 4 0.945022 0 - 5 1.00002 4.95675e-06 - 6 109.47 0.000458824 ----------------- Step 485000 ----- CPU = 1602.4959 (sec) ---------------- -TotEng = -3370.9165 KinEng = 644.8641 Temp = 297.7136 -PotEng = -4015.7806 E_bond = 0.8026 E_angle = 5.3537 -E_dihed = 3.0510 E_impro = 0.0000 E_vdwl = 778.5588 -E_coul = 14719.5251 E_long = -19523.0718 Press = 417.6082 -Volume = 10877.4888 -SHAKE stats (type/ave/delta) on step 490000 - 2 1.08989 1.51165e-06 - 4 0.944906 0 - 5 0.999901 4.55963e-06 - 6 109.47 0.000464789 ----------------- Step 490000 ----- CPU = 1619.3830 (sec) ---------------- -TotEng = -3377.0790 KinEng = 644.1970 Temp = 297.4056 -PotEng = -4021.2760 E_bond = 0.0464 E_angle = 6.1495 -E_dihed = 1.1580 E_impro = 0.0000 E_vdwl = 801.7749 -E_coul = 14694.2582 E_long = -19524.6630 Press = 749.2262 -Volume = 10936.5783 -SHAKE stats (type/ave/delta) on step 495000 - 2 1.08997 6.66632e-07 - 4 0.944971 0 - 5 0.999971 4.26714e-06 - 6 109.47 0.000359576 ----------------- Step 495000 ----- CPU = 1636.5346 (sec) ---------------- -TotEng = -3330.0378 KinEng = 648.1560 Temp = 299.2334 -PotEng = -3978.1939 E_bond = 0.3641 E_angle = 4.4694 -E_dihed = 0.2110 E_impro = 0.0000 E_vdwl = 740.7256 -E_coul = 14797.6664 E_long = -19521.6304 Press = -122.9939 -Volume = 11068.0287 -SHAKE stats (type/ave/delta) on step 500000 - 2 1.09002 3.6892e-06 - 4 0.945011 0 - 5 1.00002 1.68297e-05 - 6 109.47 0.000959669 ----------------- Step 500000 ----- CPU = 1653.6499 (sec) ---------------- -TotEng = -3393.0723 KinEng = 648.4887 Temp = 299.3870 -PotEng = -4041.5610 E_bond = 0.4871 E_angle = 3.9903 -E_dihed = 0.0887 E_impro = 0.0000 E_vdwl = 759.9683 -E_coul = 14717.4403 E_long = -19523.5357 Press = -869.1048 -Volume = 11214.0144 -SHAKE stats (type/ave/delta) on step 505000 - 2 1.08998 1.27946e-06 - 4 0.944983 0 - 5 0.999983 7.92992e-06 - 6 109.47 0.000868958 ----------------- Step 505000 ----- CPU = 1669.4122 (sec) ---------------- -TotEng = -3382.3634 KinEng = 680.5425 Temp = 314.1852 -PotEng = -4062.9059 E_bond = 1.0808 E_angle = 4.2784 -E_dihed = 0.4004 E_impro = 0.0000 E_vdwl = 724.0884 -E_coul = 14735.1967 E_long = -19527.9505 Press = -871.1084 -Volume = 10886.5091 -SHAKE stats (type/ave/delta) on step 510000 - 2 1.09006 7.81721e-07 - 4 0.945051 0 - 5 1.00005 6.37118e-06 - 6 109.47 0.000622826 ----------------- Step 510000 ----- CPU = 1685.1774 (sec) ---------------- -TotEng = -3393.8284 KinEng = 632.9900 Temp = 292.2317 -PotEng = -4026.8184 E_bond = 0.7866 E_angle = 3.5353 -E_dihed = 0.3177 E_impro = 0.0000 E_vdwl = 797.6889 -E_coul = 14691.9942 E_long = -19521.1411 Press = 406.8740 -Volume = 11070.4658 -SHAKE stats (type/ave/delta) on step 515000 - 2 1.08992 1.14244e-06 - 4 0.944931 0 - 5 0.999927 5.20337e-06 - 6 109.47 0.000535923 ----------------- Step 515000 ----- CPU = 1700.9513 (sec) ---------------- -TotEng = -3407.7412 KinEng = 662.6632 Temp = 305.9309 -PotEng = -4070.4044 E_bond = 0.2972 E_angle = 5.1339 -E_dihed = 1.2970 E_impro = 0.0000 E_vdwl = 784.7618 -E_coul = 14663.5895 E_long = -19525.4838 Press = -16.6519 -Volume = 10875.8599 -SHAKE stats (type/ave/delta) on step 520000 - 2 1.0899 2.20884e-06 - 4 0.944913 0 - 5 0.999909 6.78812e-06 - 6 109.47 0.000683026 ----------------- Step 520000 ----- CPU = 1716.2659 (sec) ---------------- -TotEng = -3455.8176 KinEng = 624.6776 Temp = 288.3941 -PotEng = -4080.4953 E_bond = 0.5049 E_angle = 3.1651 -E_dihed = 0.4036 E_impro = 0.0000 E_vdwl = 784.8227 -E_coul = 14654.2418 E_long = -19523.6334 Press = -350.5367 -Volume = 10947.0154 -SHAKE stats (type/ave/delta) on step 525000 - 2 1.08995 1.47469e-06 - 4 0.944959 0 - 5 0.999957 7.67192e-06 - 6 109.47 0.000662299 ----------------- Step 525000 ----- CPU = 1732.0612 (sec) ---------------- -TotEng = -3443.7886 KinEng = 624.5098 Temp = 288.3167 -PotEng = -4068.2984 E_bond = 0.0455 E_angle = 4.5661 -E_dihed = 0.3720 E_impro = 0.0000 E_vdwl = 794.2425 -E_coul = 14658.4947 E_long = -19526.0193 Press = -192.0671 -Volume = 11074.0206 -SHAKE stats (type/ave/delta) on step 530000 - 2 1.08999 7.32769e-07 - 4 0.944988 0 - 5 0.999989 5.54523e-06 - 6 109.47 0.000441393 ----------------- Step 530000 ----- CPU = 1748.8820 (sec) ---------------- -TotEng = -3419.8957 KinEng = 620.0495 Temp = 286.2575 -PotEng = -4039.9451 E_bond = 2.3578 E_angle = 3.0514 -E_dihed = 0.8041 E_impro = 0.0000 E_vdwl = 874.6601 -E_coul = 14604.2936 E_long = -19525.1122 Press = 2316.7030 -Volume = 10809.7855 -SHAKE stats (type/ave/delta) on step 535000 - 2 1.08987 2.79455e-06 - 4 0.944888 0 - 5 0.999881 8.60595e-06 - 6 109.47 0.000728732 ----------------- Step 535000 ----- CPU = 1765.2893 (sec) ---------------- -TotEng = -3306.7571 KinEng = 677.8057 Temp = 312.9217 -PotEng = -3984.5628 E_bond = 0.0183 E_angle = 3.3556 -E_dihed = 1.3503 E_impro = 0.0000 E_vdwl = 781.2852 -E_coul = 14755.4618 E_long = -19526.0340 Press = 924.5610 -Volume = 10864.5960 -SHAKE stats (type/ave/delta) on step 540000 - 2 1.08997 4.26147e-07 - 4 0.944976 0 - 5 0.999975 6.15011e-06 - 6 109.47 0.000487554 ----------------- Step 540000 ----- CPU = 1781.4518 (sec) ---------------- -TotEng = -3374.9598 KinEng = 649.0543 Temp = 299.6481 -PotEng = -4024.0141 E_bond = 0.6901 E_angle = 3.1557 -E_dihed = 0.3464 E_impro = 0.0000 E_vdwl = 782.0326 -E_coul = 14713.7595 E_long = -19523.9984 Press = 311.4259 -Volume = 10873.6537 -SHAKE stats (type/ave/delta) on step 545000 - 2 1.09008 2.7972e-06 - 4 0.945069 0 - 5 1.00007 8.42275e-06 - 6 109.47 0.000729401 ----------------- Step 545000 ----- CPU = 1798.2041 (sec) ---------------- -TotEng = -3363.2827 KinEng = 643.8556 Temp = 297.2480 -PotEng = -4007.1383 E_bond = 0.6162 E_angle = 4.1576 -E_dihed = 1.9247 E_impro = 0.0000 E_vdwl = 777.0079 -E_coul = 14733.6089 E_long = -19524.4534 Press = 137.1874 -Volume = 11001.8032 -SHAKE stats (type/ave/delta) on step 550000 - 2 1.08981 5.80618e-07 - 4 0.944839 0 - 5 0.99983 3.9528e-06 - 6 109.47 0.000373209 ----------------- Step 550000 ----- CPU = 1815.0824 (sec) ---------------- -TotEng = -3457.9358 KinEng = 634.4982 Temp = 292.9280 -PotEng = -4092.4340 E_bond = 0.2718 E_angle = 5.1544 -E_dihed = 0.8334 E_impro = 0.0000 E_vdwl = 733.0731 -E_coul = 14693.5660 E_long = -19525.3326 Press = -1356.9833 -Volume = 11036.1128 -SHAKE stats (type/ave/delta) on step 555000 - 2 1.08993 1.83051e-06 - 4 0.944942 0 - 5 0.999939 4.04421e-06 - 6 109.47 0.000404012 ----------------- Step 555000 ----- CPU = 1831.8119 (sec) ---------------- -TotEng = -3419.3223 KinEng = 638.6669 Temp = 294.8525 -PotEng = -4057.9892 E_bond = 0.3750 E_angle = 2.8854 -E_dihed = 0.7681 E_impro = 0.0000 E_vdwl = 826.5958 -E_coul = 14636.9528 E_long = -19525.5664 Press = 1086.7927 -Volume = 10871.5024 -SHAKE stats (type/ave/delta) on step 560000 - 2 1.08998 9.19455e-07 - 4 0.944979 0 - 5 0.999979 4.12021e-06 - 6 109.47 0.000432057 ----------------- Step 560000 ----- CPU = 1848.5241 (sec) ---------------- -TotEng = -3412.1027 KinEng = 642.1783 Temp = 296.4737 -PotEng = -4054.2810 E_bond = 0.4458 E_angle = 2.0328 -E_dihed = 1.5502 E_impro = 0.0000 E_vdwl = 756.7921 -E_coul = 14710.0991 E_long = -19525.2009 Press = -25.7503 -Volume = 10669.8619 -SHAKE stats (type/ave/delta) on step 565000 - 2 1.09007 1.28648e-06 - 4 0.945058 0 - 5 1.00006 1.0484e-05 - 6 109.47 0.000888594 ----------------- Step 565000 ----- CPU = 1865.3965 (sec) ---------------- -TotEng = -3385.3111 KinEng = 636.3873 Temp = 293.8001 -PotEng = -4021.6984 E_bond = 0.6260 E_angle = 3.5896 -E_dihed = 0.5828 E_impro = 0.0000 E_vdwl = 748.9134 -E_coul = 14746.6855 E_long = -19522.0957 Press = -47.0357 -Volume = 10785.4215 -SHAKE stats (type/ave/delta) on step 570000 - 2 1.08995 8.03426e-07 - 4 0.944958 1.44329e-15 - 5 0.999956 8.12303e-06 - 6 109.47 0.000612885 ----------------- Step 570000 ----- CPU = 1881.9727 (sec) ---------------- -TotEng = -3373.4685 KinEng = 651.4872 Temp = 300.7713 -PotEng = -4024.9557 E_bond = 0.1310 E_angle = 2.3577 -E_dihed = 0.5990 E_impro = 0.0000 E_vdwl = 762.4715 -E_coul = 14735.2187 E_long = -19525.7336 Press = -428.7381 -Volume = 11129.0028 -SHAKE stats (type/ave/delta) on step 575000 - 2 1.09004 6.0499e-07 - 4 0.945037 0 - 5 1.00004 3.81811e-06 - 6 109.47 0.000461844 ----------------- Step 575000 ----- CPU = 1898.6891 (sec) ---------------- -TotEng = -3385.8465 KinEng = 656.0085 Temp = 302.8586 -PotEng = -4041.8550 E_bond = 0.1710 E_angle = 7.1030 -E_dihed = 0.4709 E_impro = 0.0000 E_vdwl = 773.4015 -E_coul = 14704.3124 E_long = -19527.3138 Press = -141.5534 -Volume = 11005.0281 -SHAKE stats (type/ave/delta) on step 580000 - 2 1.09015 1.80916e-06 - 4 0.945128 0 - 5 1.00014 6.76263e-06 - 6 109.47 0.000668751 ----------------- Step 580000 ----- CPU = 1915.3442 (sec) ---------------- -TotEng = -3406.0555 KinEng = 636.5984 Temp = 293.8976 -PotEng = -4042.6540 E_bond = 0.5673 E_angle = 5.7173 -E_dihed = 1.4719 E_impro = 0.0000 E_vdwl = 798.5427 -E_coul = 14673.3396 E_long = -19522.2928 Press = 517.7641 -Volume = 10893.5510 -SHAKE stats (type/ave/delta) on step 585000 - 2 1.08999 1.43827e-06 - 4 0.944995 0 - 5 0.999994 6.87023e-06 - 6 109.47 0.000455201 ----------------- Step 585000 ----- CPU = 1932.1765 (sec) ---------------- -TotEng = -3359.6348 KinEng = 638.8281 Temp = 294.9269 -PotEng = -3998.4628 E_bond = 0.2231 E_angle = 3.0225 -E_dihed = 0.9528 E_impro = 0.0000 E_vdwl = 727.3115 -E_coul = 14793.4471 E_long = -19523.4199 Press = -726.9474 -Volume = 11112.4710 -SHAKE stats (type/ave/delta) on step 590000 - 2 1.08995 4.45304e-06 - 4 0.94496 0 - 5 0.999959 8.51957e-06 - 6 109.47 0.000744028 ----------------- Step 590000 ----- CPU = 1948.8703 (sec) ---------------- -TotEng = -3353.6447 KinEng = 654.1609 Temp = 302.0056 -PotEng = -4007.8056 E_bond = 0.4431 E_angle = 5.2678 -E_dihed = 2.6987 E_impro = 0.0000 E_vdwl = 774.9805 -E_coul = 14733.0767 E_long = -19524.2723 Press = -187.5332 -Volume = 11232.5645 -SHAKE stats (type/ave/delta) on step 595000 - 2 1.09003 3.59692e-06 - 4 0.945029 0 - 5 1.00003 9.62297e-06 - 6 109.47 0.00101026 ----------------- Step 595000 ----- CPU = 1965.5788 (sec) ---------------- -TotEng = -3427.0144 KinEng = 644.9055 Temp = 297.7327 -PotEng = -4071.9199 E_bond = 0.3055 E_angle = 3.2346 -E_dihed = 0.1120 E_impro = 0.0000 E_vdwl = 790.5445 -E_coul = 14659.7794 E_long = -19525.8958 Press = -21.9216 -Volume = 10885.9795 -SHAKE stats (type/ave/delta) on step 600000 - 2 1.09002 3.63464e-07 - 4 0.945017 0 - 5 1.00002 3.89083e-06 - 6 109.47 0.000378641 ----------------- Step 600000 ----- CPU = 1982.4631 (sec) ---------------- -TotEng = -3391.8244 KinEng = 641.2314 Temp = 296.0365 -PotEng = -4033.0558 E_bond = 0.1273 E_angle = 5.1785 -E_dihed = 0.4577 E_impro = 0.0000 E_vdwl = 780.4353 -E_coul = 14706.0186 E_long = -19525.2731 Press = 53.8015 -Volume = 11026.1352 -SHAKE stats (type/ave/delta) on step 605000 - 2 1.08997 3.89215e-06 - 4 0.944979 0 - 5 0.999977 1.04308e-05 - 6 109.47 0.000948888 ----------------- Step 605000 ----- CPU = 1999.0487 (sec) ---------------- -TotEng = -3332.6348 KinEng = 658.7212 Temp = 304.1110 -PotEng = -3991.3559 E_bond = 0.7185 E_angle = 4.9603 -E_dihed = 0.6309 E_impro = 0.0000 E_vdwl = 799.9139 -E_coul = 14726.6715 E_long = -19524.2511 Press = 1421.2980 -Volume = 10765.9404 -SHAKE stats (type/ave/delta) on step 610000 - 2 1.09007 1.00772e-06 - 4 0.945059 0 - 5 1.00006 6.84919e-06 - 6 109.47 0.000609613 ----------------- Step 610000 ----- CPU = 2015.8078 (sec) ---------------- -TotEng = -3382.2400 KinEng = 632.9158 Temp = 292.1974 -PotEng = -4015.1558 E_bond = 1.1332 E_angle = 4.3723 -E_dihed = 0.8049 E_impro = 0.0000 E_vdwl = 758.1861 -E_coul = 14743.1371 E_long = -19522.7894 Press = -295.5942 -Volume = 10964.7547 -SHAKE stats (type/ave/delta) on step 615000 - 2 1.09016 9.04182e-08 - 4 0.945138 0 - 5 1.00015 3.61485e-06 - 6 109.47 0.000350307 ----------------- Step 615000 ----- CPU = 2032.3506 (sec) ---------------- -TotEng = -3361.7780 KinEng = 645.3683 Temp = 297.9464 -PotEng = -4007.1463 E_bond = 0.1831 E_angle = 6.2125 -E_dihed = 0.5802 E_impro = 0.0000 E_vdwl = 772.8743 -E_coul = 14736.0904 E_long = -19523.0867 Press = 226.2977 -Volume = 11037.1669 -SHAKE stats (type/ave/delta) on step 620000 - 2 1.09005 4.00626e-06 - 4 0.945042 0 - 5 1.00004 1.11813e-05 - 6 109.47 0.000854289 ----------------- Step 620000 ----- CPU = 2048.8197 (sec) ---------------- -TotEng = -3390.9219 KinEng = 644.1474 Temp = 297.3827 -PotEng = -4035.0693 E_bond = 2.4789 E_angle = 5.3080 -E_dihed = 0.3232 E_impro = 0.0000 E_vdwl = 795.5821 -E_coul = 14683.8181 E_long = -19522.5797 Press = 477.6736 -Volume = 10758.6400 -SHAKE stats (type/ave/delta) on step 625000 - 2 1.08993 9.01572e-07 - 4 0.944943 0 - 5 0.99994 5.88495e-06 - 6 109.47 0.000459987 ----------------- Step 625000 ----- CPU = 2065.1872 (sec) ---------------- -TotEng = -3341.4003 KinEng = 658.0705 Temp = 303.8106 -PotEng = -3999.4707 E_bond = 0.0879 E_angle = 4.1536 -E_dihed = 0.3626 E_impro = 0.0000 E_vdwl = 763.3885 -E_coul = 14756.3052 E_long = -19523.7685 Press = 263.9200 -Volume = 11048.0377 -SHAKE stats (type/ave/delta) on step 630000 - 2 1.09008 4.0552e-07 - 4 0.945067 0 - 5 1.00007 3.80097e-06 - 6 109.47 0.000373687 ----------------- Step 630000 ----- CPU = 2080.7214 (sec) ---------------- -TotEng = -3383.3076 KinEng = 661.2133 Temp = 305.2615 -PotEng = -4044.5209 E_bond = 0.7228 E_angle = 5.3979 -E_dihed = 0.1487 E_impro = 0.0000 E_vdwl = 726.9963 -E_coul = 14746.7355 E_long = -19524.5222 Press = -735.9769 -Volume = 10971.2497 -SHAKE stats (type/ave/delta) on step 635000 - 2 1.08995 4.83585e-07 - 4 0.944955 0 - 5 0.999953 5.20233e-06 - 6 109.47 0.000442198 ----------------- Step 635000 ----- CPU = 2096.2886 (sec) ---------------- -TotEng = -3381.1018 KinEng = 632.0386 Temp = 291.7924 -PotEng = -4013.1404 E_bond = 0.4550 E_angle = 3.7050 -E_dihed = 0.9980 E_impro = 0.0000 E_vdwl = 762.5608 -E_coul = 14742.8332 E_long = -19523.6924 Press = 501.0542 -Volume = 10581.4404 -SHAKE stats (type/ave/delta) on step 640000 - 2 1.09004 1.10029e-06 - 4 0.945034 0 - 5 1.00004 4.68367e-06 - 6 109.47 0.000418042 ----------------- Step 640000 ----- CPU = 2111.9401 (sec) ---------------- -TotEng = -3433.7665 KinEng = 632.5628 Temp = 292.0344 -PotEng = -4066.3293 E_bond = 1.1181 E_angle = 3.7478 -E_dihed = 0.1054 E_impro = 0.0000 E_vdwl = 771.5090 -E_coul = 14681.4695 E_long = -19524.2791 Press = -350.4283 -Volume = 10977.4857 -SHAKE stats (type/ave/delta) on step 645000 - 2 1.08999 1.14258e-06 - 4 0.94499 0 - 5 0.99999 4.84649e-06 - 6 109.47 0.000514074 ----------------- Step 645000 ----- CPU = 2127.8913 (sec) ---------------- -TotEng = -3392.8217 KinEng = 613.8882 Temp = 283.4130 -PotEng = -4006.7098 E_bond = 0.5503 E_angle = 1.9460 -E_dihed = 0.0171 E_impro = 0.0000 E_vdwl = 740.4303 -E_coul = 14775.0338 E_long = -19524.6874 Press = -960.3374 -Volume = 11162.0216 -SHAKE stats (type/ave/delta) on step 650000 - 2 1.08999 1.18795e-06 - 4 0.944989 0 - 5 0.99999 8.62951e-06 - 6 109.47 0.000665256 ----------------- Step 650000 ----- CPU = 2143.7987 (sec) ---------------- -TotEng = -3379.8869 KinEng = 680.5795 Temp = 314.2023 -PotEng = -4060.4664 E_bond = 0.3250 E_angle = 3.1568 -E_dihed = 1.0308 E_impro = 0.0000 E_vdwl = 743.1038 -E_coul = 14714.6850 E_long = -19522.7677 Press = -651.4285 -Volume = 10871.1094 -SHAKE stats (type/ave/delta) on step 655000 - 2 1.08993 1.16214e-06 - 4 0.944939 0 - 5 0.999936 3.75661e-06 - 6 109.47 0.000391245 ----------------- Step 655000 ----- CPU = 2160.7801 (sec) ---------------- -TotEng = -3338.2694 KinEng = 655.0226 Temp = 302.4035 -PotEng = -3993.2920 E_bond = 1.0948 E_angle = 3.2623 -E_dihed = 0.0786 E_impro = 0.0000 E_vdwl = 761.5168 -E_coul = 14764.4705 E_long = -19523.7150 Press = -200.2034 -Volume = 11230.5996 -SHAKE stats (type/ave/delta) on step 660000 - 2 1.09006 9.54499e-07 - 4 0.945054 0 - 5 1.00006 3.83511e-06 - 6 109.47 0.0003994 ----------------- Step 660000 ----- CPU = 2177.4954 (sec) ---------------- -TotEng = -3299.2721 KinEng = 670.4007 Temp = 309.5030 -PotEng = -3969.6728 E_bond = 0.4709 E_angle = 4.7160 -E_dihed = 0.2331 E_impro = 0.0000 E_vdwl = 760.6538 -E_coul = 14787.7774 E_long = -19523.5240 Press = 521.5078 -Volume = 10878.0820 -SHAKE stats (type/ave/delta) on step 665000 - 2 1.09001 3.96802e-06 - 4 0.945013 0 - 5 1.00001 1.1595e-05 - 6 109.47 0.000781327 ----------------- Step 665000 ----- CPU = 2194.0072 (sec) ---------------- -TotEng = -3373.2611 KinEng = 638.1207 Temp = 294.6004 -PotEng = -4011.3819 E_bond = 0.3379 E_angle = 3.3448 -E_dihed = 0.7986 E_impro = 0.0000 E_vdwl = 719.4718 -E_coul = 14790.6900 E_long = -19526.0251 Press = -813.8978 -Volume = 10903.4579 -SHAKE stats (type/ave/delta) on step 670000 - 2 1.08997 1.27437e-06 - 4 0.94497 0 - 5 0.999969 5.07431e-06 - 6 109.47 0.000485576 ----------------- Step 670000 ----- CPU = 2210.9822 (sec) ---------------- -TotEng = -3394.9452 KinEng = 644.7915 Temp = 297.6801 -PotEng = -4039.7367 E_bond = 0.1685 E_angle = 3.5506 -E_dihed = 0.9383 E_impro = 0.0000 E_vdwl = 686.9271 -E_coul = 14795.3221 E_long = -19526.6432 Press = -1718.8436 -Volume = 10949.1526 -SHAKE stats (type/ave/delta) on step 675000 - 2 1.08996 1.06636e-06 - 4 0.944962 0 - 5 0.999962 4.79586e-06 - 6 109.47 0.000694253 ----------------- Step 675000 ----- CPU = 2227.7682 (sec) ---------------- -TotEng = -3427.2262 KinEng = 637.3277 Temp = 294.2343 -PotEng = -4064.5539 E_bond = 0.9837 E_angle = 4.0225 -E_dihed = 0.5557 E_impro = 0.0000 E_vdwl = 781.5461 -E_coul = 14672.7785 E_long = -19524.4403 Press = 380.2276 -Volume = 10761.0599 -SHAKE stats (type/ave/delta) on step 680000 - 2 1.0901 6.73787e-07 - 4 0.945088 0 - 5 1.00009 4.88273e-06 - 6 109.47 0.000451222 ----------------- Step 680000 ----- CPU = 2245.0250 (sec) ---------------- -TotEng = -3417.4682 KinEng = 659.9508 Temp = 304.6786 -PotEng = -4077.4190 E_bond = 0.1560 E_angle = 3.6896 -E_dihed = 0.2875 E_impro = 0.0000 E_vdwl = 756.6546 -E_coul = 14686.9923 E_long = -19525.1990 Press = -515.7447 -Volume = 10829.5186 -SHAKE stats (type/ave/delta) on step 685000 - 2 1.09 1.84605e-06 - 4 0.944997 0 - 5 0.999999 8.12759e-06 - 6 109.47 0.00065012 ----------------- Step 685000 ----- CPU = 2261.8838 (sec) ---------------- -TotEng = -3451.6837 KinEng = 636.0240 Temp = 293.6324 -PotEng = -4087.7077 E_bond = 1.2157 E_angle = 3.2001 -E_dihed = 1.7698 E_impro = 0.0000 E_vdwl = 811.7225 -E_coul = 14618.0671 E_long = -19523.6830 Press = 669.7807 -Volume = 10731.7311 -SHAKE stats (type/ave/delta) on step 690000 - 2 1.08991 1.50339e-06 - 4 0.94492 0 - 5 0.999917 9.70959e-06 - 6 109.47 0.000637995 ----------------- Step 690000 ----- CPU = 2278.9168 (sec) ---------------- -TotEng = -3392.3814 KinEng = 653.6006 Temp = 301.7469 -PotEng = -4045.9820 E_bond = 1.5704 E_angle = 6.1084 -E_dihed = 1.8420 E_impro = 0.0000 E_vdwl = 784.8589 -E_coul = 14682.6936 E_long = -19523.0554 Press = -143.9003 -Volume = 11058.3179 -SHAKE stats (type/ave/delta) on step 695000 - 2 1.08999 6.68906e-06 - 4 0.944995 0 - 5 0.999996 1.04656e-05 - 6 109.47 0.000847128 ----------------- Step 695000 ----- CPU = 2295.4044 (sec) ---------------- -TotEng = -3375.1354 KinEng = 652.8897 Temp = 301.4188 -PotEng = -4028.0252 E_bond = 0.7906 E_angle = 5.7754 -E_dihed = 1.2712 E_impro = 0.0000 E_vdwl = 760.3818 -E_coul = 14725.8304 E_long = -19522.0746 Press = -378.1877 -Volume = 11101.4550 -SHAKE stats (type/ave/delta) on step 700000 - 2 1.09011 4.7823e-07 - 4 0.945096 0 - 5 1.0001 4.75318e-06 - 6 109.47 0.000483187 ----------------- Step 700000 ----- CPU = 2311.8399 (sec) ---------------- -TotEng = -3410.3445 KinEng = 672.1026 Temp = 310.2887 -PotEng = -4082.4471 E_bond = 2.0874 E_angle = 4.2979 -E_dihed = 0.1582 E_impro = 0.0000 E_vdwl = 782.6019 -E_coul = 14653.6061 E_long = -19525.1985 Press = -301.4008 -Volume = 10879.6530 -SHAKE stats (type/ave/delta) on step 705000 - 2 1.08987 2.76545e-06 - 4 0.944889 0 - 5 0.999883 7.75452e-06 - 6 109.47 0.00060266 ----------------- Step 705000 ----- CPU = 2328.4910 (sec) ---------------- -TotEng = -3375.0050 KinEng = 636.1284 Temp = 293.6806 -PotEng = -4011.1334 E_bond = 0.0391 E_angle = 5.9031 -E_dihed = 0.8404 E_impro = 0.0000 E_vdwl = 707.9153 -E_coul = 14800.1424 E_long = -19525.9735 Press = -1152.7971 -Volume = 10996.2518 -SHAKE stats (type/ave/delta) on step 710000 - 2 1.09 1.47497e-06 - 4 0.944999 3.33067e-16 - 5 1 6.35816e-06 - 6 109.47 0.000476458 ----------------- Step 710000 ----- CPU = 2345.1819 (sec) ---------------- -TotEng = -3404.5250 KinEng = 657.6858 Temp = 303.6330 -PotEng = -4062.2108 E_bond = 0.0930 E_angle = 8.0852 -E_dihed = 0.9411 E_impro = 0.0000 E_vdwl = 833.4096 -E_coul = 14616.4197 E_long = -19521.1594 Press = 757.7900 -Volume = 11008.2078 -SHAKE stats (type/ave/delta) on step 715000 - 2 1.09004 2.7133e-07 - 4 0.945035 0 - 5 1.00004 5.0765e-06 - 6 109.47 0.000427261 ----------------- Step 715000 ----- CPU = 2361.9533 (sec) ---------------- -TotEng = -3383.0713 KinEng = 637.2468 Temp = 294.1969 -PotEng = -4020.3181 E_bond = 0.5830 E_angle = 2.4103 -E_dihed = 1.4641 E_impro = 0.0000 E_vdwl = 750.5715 -E_coul = 14748.3732 E_long = -19523.7203 Press = -65.0236 -Volume = 10945.8813 -SHAKE stats (type/ave/delta) on step 720000 - 2 1.09005 1.08453e-06 - 4 0.945042 0 - 5 1.00005 5.24543e-06 - 6 109.47 0.000401172 ----------------- Step 720000 ----- CPU = 2378.7742 (sec) ---------------- -TotEng = -3419.3571 KinEng = 636.5518 Temp = 293.8761 -PotEng = -4055.9089 E_bond = 1.7217 E_angle = 2.3594 -E_dihed = 0.1587 E_impro = 0.0000 E_vdwl = 766.2898 -E_coul = 14698.7625 E_long = -19525.2011 Press = -106.3371 -Volume = 10795.2171 -SHAKE stats (type/ave/delta) on step 725000 - 2 1.09004 8.60825e-07 - 4 0.945031 0 - 5 1.00003 4.46576e-06 - 6 109.47 0.000456992 ----------------- Step 725000 ----- CPU = 2395.2016 (sec) ---------------- -TotEng = -3356.1907 KinEng = 663.9835 Temp = 306.5404 -PotEng = -4020.1742 E_bond = 0.5104 E_angle = 4.7678 -E_dihed = 1.1409 E_impro = 0.0000 E_vdwl = 767.0581 -E_coul = 14730.8143 E_long = -19524.4658 Press = 85.0776 -Volume = 10900.5085 -SHAKE stats (type/ave/delta) on step 730000 - 2 1.09006 6.22037e-07 - 4 0.945048 0 - 5 1.00005 4.52861e-06 - 6 109.47 0.000378751 ----------------- Step 730000 ----- CPU = 2411.6978 (sec) ---------------- -TotEng = -3415.5899 KinEng = 623.4666 Temp = 287.8350 -PotEng = -4039.0566 E_bond = 0.0159 E_angle = 5.3281 -E_dihed = 0.0947 E_impro = 0.0000 E_vdwl = 743.1674 -E_coul = 14734.9287 E_long = -19522.5913 Press = -858.2383 -Volume = 11061.5377 -SHAKE stats (type/ave/delta) on step 735000 - 2 1.09003 6.53372e-07 - 4 0.945024 0 - 5 1.00003 4.10883e-06 - 6 109.47 0.000486168 ----------------- Step 735000 ----- CPU = 2428.5319 (sec) ---------------- -TotEng = -3353.3328 KinEng = 629.1624 Temp = 290.4646 -PotEng = -3982.4952 E_bond = 1.2833 E_angle = 7.0045 -E_dihed = 1.4477 E_impro = 0.0000 E_vdwl = 724.1212 -E_coul = 14808.4403 E_long = -19524.7923 Press = -742.4345 -Volume = 11034.2855 -SHAKE stats (type/ave/delta) on step 740000 - 2 1.08995 4.91087e-06 - 4 0.944955 0 - 5 0.999954 8.21075e-06 - 6 109.47 0.000857949 ----------------- Step 740000 ----- CPU = 2445.8361 (sec) ---------------- -TotEng = -3399.5624 KinEng = 675.4637 Temp = 311.8405 -PotEng = -4075.0261 E_bond = 1.5994 E_angle = 4.1828 -E_dihed = 0.2443 E_impro = 0.0000 E_vdwl = 787.2512 -E_coul = 14658.3599 E_long = -19526.6636 Press = 85.0082 -Volume = 11023.3945 -SHAKE stats (type/ave/delta) on step 745000 - 2 1.09007 8.63753e-07 - 4 0.945062 0 - 5 1.00007 5.29244e-06 - 6 109.47 0.000497228 ----------------- Step 745000 ----- CPU = 2462.1998 (sec) ---------------- -TotEng = -3446.4943 KinEng = 632.3081 Temp = 291.9169 -PotEng = -4078.8024 E_bond = 0.2799 E_angle = 4.8706 -E_dihed = 0.4296 E_impro = 0.0000 E_vdwl = 795.0044 -E_coul = 14648.2099 E_long = -19527.5969 Press = -37.5579 -Volume = 11018.5477 -SHAKE stats (type/ave/delta) on step 750000 - 2 1.08998 3.37554e-06 - 4 0.944981 0 - 5 0.999981 9.77923e-06 - 6 109.47 0.000958666 ----------------- Step 750000 ----- CPU = 2479.2899 (sec) ---------------- -TotEng = -3313.2384 KinEng = 682.2871 Temp = 314.9906 -PotEng = -3995.5254 E_bond = 0.0919 E_angle = 5.4825 -E_dihed = 0.2428 E_impro = 0.0000 E_vdwl = 769.8103 -E_coul = 14755.4440 E_long = -19526.5970 Press = -84.5914 -Volume = 11181.0169 -SHAKE stats (type/ave/delta) on step 755000 - 2 1.08997 5.38679e-07 - 4 0.94497 0 - 5 0.999969 3.76369e-06 - 6 109.47 0.000422756 ----------------- Step 755000 ----- CPU = 2494.4824 (sec) ---------------- -TotEng = -3355.1562 KinEng = 654.4692 Temp = 302.1480 -PotEng = -4009.6253 E_bond = 0.3303 E_angle = 4.3375 -E_dihed = 1.3029 E_impro = 0.0000 E_vdwl = 777.3543 -E_coul = 14728.6470 E_long = -19521.5973 Press = 76.9401 -Volume = 11221.9869 -SHAKE stats (type/ave/delta) on step 760000 - 2 1.09 2.14549e-07 - 4 0.945 0 - 5 1 3.75182e-06 - 6 109.47 0.000424065 ----------------- Step 760000 ----- CPU = 2510.0472 (sec) ---------------- -TotEng = -3333.6318 KinEng = 623.1910 Temp = 287.7078 -PotEng = -3956.8228 E_bond = 1.3506 E_angle = 2.7575 -E_dihed = 0.2224 E_impro = 0.0000 E_vdwl = 728.6118 -E_coul = 14835.1080 E_long = -19524.8732 Press = -451.9537 -Volume = 11042.3242 -SHAKE stats (type/ave/delta) on step 765000 - 2 1.0899 1.33506e-06 - 4 0.944912 0 - 5 0.999908 6.23788e-06 - 6 109.47 0.000479289 ----------------- Step 765000 ----- CPU = 2525.4214 (sec) ---------------- -TotEng = -3383.6365 KinEng = 650.8214 Temp = 300.4639 -PotEng = -4034.4579 E_bond = 1.5394 E_angle = 3.5237 -E_dihed = 0.2340 E_impro = 0.0000 E_vdwl = 719.2269 -E_coul = 14765.3307 E_long = -19524.3127 Press = -1108.2565 -Volume = 11071.9525 -SHAKE stats (type/ave/delta) on step 770000 - 2 1.09 1.81888e-07 - 4 0.944996 0 - 5 0.999996 4.15705e-06 - 6 109.47 0.000368952 ----------------- Step 770000 ----- CPU = 2540.6311 (sec) ---------------- -TotEng = -3410.0422 KinEng = 624.6251 Temp = 288.3699 -PotEng = -4034.6673 E_bond = 0.3836 E_angle = 3.7222 -E_dihed = 1.1695 E_impro = 0.0000 E_vdwl = 798.7539 -E_coul = 14686.2009 E_long = -19524.8974 Press = 859.7046 -Volume = 10783.3247 -SHAKE stats (type/ave/delta) on step 775000 - 2 1.08984 1.05707e-07 - 4 0.944864 1.44329e-15 - 5 0.999857 3.45067e-06 - 6 109.47 0.000365441 ----------------- Step 775000 ----- CPU = 2556.0652 (sec) ---------------- -TotEng = -3362.3490 KinEng = 638.2882 Temp = 294.6777 -PotEng = -4000.6372 E_bond = 0.3050 E_angle = 3.3470 -E_dihed = 0.1445 E_impro = 0.0000 E_vdwl = 768.7525 -E_coul = 14751.2861 E_long = -19524.4724 Press = 529.0621 -Volume = 10751.9570 -SHAKE stats (type/ave/delta) on step 780000 - 2 1.09007 4.87174e-07 - 4 0.945064 0 - 5 1.00007 7.26359e-06 - 6 109.47 0.000449812 ----------------- Step 780000 ----- CPU = 2573.0040 (sec) ---------------- -TotEng = -3382.9031 KinEng = 660.2247 Temp = 304.8051 -PotEng = -4043.1278 E_bond = 0.6095 E_angle = 5.4466 -E_dihed = 1.0010 E_impro = 0.0000 E_vdwl = 747.3875 -E_coul = 14726.4889 E_long = -19524.0614 Press = -172.6642 -Volume = 10785.7032 -SHAKE stats (type/ave/delta) on step 785000 - 2 1.09011 1.59697e-06 - 4 0.945096 0 - 5 1.0001 7.91446e-06 - 6 109.47 0.000673622 ----------------- Step 785000 ----- CPU = 2589.8993 (sec) ---------------- -TotEng = -3418.4403 KinEng = 641.3510 Temp = 296.0917 -PotEng = -4059.7913 E_bond = 1.8450 E_angle = 2.7684 -E_dihed = 0.8972 E_impro = 0.0000 E_vdwl = 755.0241 -E_coul = 14703.2792 E_long = -19523.6052 Press = -545.3346 -Volume = 10883.9931 -SHAKE stats (type/ave/delta) on step 790000 - 2 1.09005 1.16873e-06 - 4 0.945041 0 - 5 1.00004 4.81891e-06 - 6 109.47 0.000768013 ----------------- Step 790000 ----- CPU = 2606.6342 (sec) ---------------- -TotEng = -3386.0782 KinEng = 640.2510 Temp = 295.5839 -PotEng = -4026.3292 E_bond = 0.9437 E_angle = 2.9346 -E_dihed = 0.5450 E_impro = 0.0000 E_vdwl = 770.5248 -E_coul = 14724.5263 E_long = -19525.8036 Press = -71.9315 -Volume = 11018.2590 -SHAKE stats (type/ave/delta) on step 795000 - 2 1.08999 1.83724e-07 - 4 0.944995 0 - 5 0.999995 3.73724e-06 - 6 109.47 0.000374569 ----------------- Step 795000 ----- CPU = 2623.0680 (sec) ---------------- -TotEng = -3348.6060 KinEng = 688.1258 Temp = 317.6861 -PotEng = -4036.7318 E_bond = 0.5016 E_angle = 4.9448 -E_dihed = 0.8799 E_impro = 0.0000 E_vdwl = 749.3805 -E_coul = 14733.5949 E_long = -19526.0334 Press = -220.4055 -Volume = 10953.0332 -SHAKE stats (type/ave/delta) on step 800000 - 2 1.09001 1.9673e-07 - 4 0.945005 0 - 5 1.00001 3.80442e-06 - 6 109.47 0.000371244 ----------------- Step 800000 ----- CPU = 2639.8882 (sec) ---------------- -TotEng = -3320.6269 KinEng = 655.3311 Temp = 302.5459 -PotEng = -3975.9580 E_bond = 0.7558 E_angle = 5.6874 -E_dihed = 2.3708 E_impro = 0.0000 E_vdwl = 728.9088 -E_coul = 14809.3692 E_long = -19523.0500 Press = -340.5045 -Volume = 10906.7727 -SHAKE stats (type/ave/delta) on step 805000 - 2 1.08994 5.0155e-07 - 4 0.944952 0 - 5 0.999948 4.01737e-06 - 6 109.47 0.000351628 ----------------- Step 805000 ----- CPU = 2656.7770 (sec) ---------------- -TotEng = -3371.2581 KinEng = 666.3401 Temp = 307.6284 -PotEng = -4037.5982 E_bond = 0.1205 E_angle = 3.1289 -E_dihed = 0.3302 E_impro = 0.0000 E_vdwl = 767.6212 -E_coul = 14715.2046 E_long = -19524.0036 Press = -131.4616 -Volume = 10866.5170 -SHAKE stats (type/ave/delta) on step 810000 - 2 1.08996 3.23673e-07 - 4 0.944968 0 - 5 0.999968 5.2336e-06 - 6 109.47 0.000385289 ----------------- Step 810000 ----- CPU = 2673.6444 (sec) ---------------- -TotEng = -3371.8048 KinEng = 632.4909 Temp = 292.0013 -PotEng = -4004.2957 E_bond = 0.1565 E_angle = 3.2632 -E_dihed = 0.4125 E_impro = 0.0000 E_vdwl = 727.5521 -E_coul = 14790.8352 E_long = -19526.5152 Press = -929.4582 -Volume = 11156.8704 -SHAKE stats (type/ave/delta) on step 815000 - 2 1.09006 8.91726e-07 - 4 0.945055 0 - 5 1.00006 5.1861e-06 - 6 109.47 0.000512849 ----------------- Step 815000 ----- CPU = 2690.5366 (sec) ---------------- -TotEng = -3441.2663 KinEng = 616.8502 Temp = 284.7805 -PotEng = -4058.1165 E_bond = 0.7135 E_angle = 3.4736 -E_dihed = 0.2059 E_impro = 0.0000 E_vdwl = 824.1355 -E_coul = 14636.4266 E_long = -19523.0718 Press = 860.4043 -Volume = 10891.9198 -SHAKE stats (type/ave/delta) on step 820000 - 2 1.08997 1.9261e-06 - 4 0.944975 0 - 5 0.999975 4.45756e-06 - 6 109.47 0.000452465 ----------------- Step 820000 ----- CPU = 2706.9971 (sec) ---------------- -TotEng = -3273.9058 KinEng = 663.6486 Temp = 306.3858 -PotEng = -3937.5543 E_bond = 0.0470 E_angle = 6.7176 -E_dihed = 0.1960 E_impro = 0.0000 E_vdwl = 749.9586 -E_coul = 14828.1429 E_long = -19522.6164 Press = 816.1692 -Volume = 10821.0429 -SHAKE stats (type/ave/delta) on step 825000 - 2 1.08988 2.42198e-06 - 4 0.944893 0 - 5 0.999887 5.79325e-06 - 6 109.47 0.000688133 ----------------- Step 825000 ----- CPU = 2723.5270 (sec) ---------------- -TotEng = -3374.0886 KinEng = 649.3809 Temp = 299.7989 -PotEng = -4023.4695 E_bond = 1.7012 E_angle = 5.1670 -E_dihed = 0.1763 E_impro = 0.0000 E_vdwl = 767.4613 -E_coul = 14723.8645 E_long = -19521.8400 Press = 188.6651 -Volume = 10914.4137 -SHAKE stats (type/ave/delta) on step 830000 - 2 1.0899 5.02601e-08 - 4 0.944911 0 - 5 0.999907 3.90004e-06 - 6 109.47 0.000337903 ----------------- Step 830000 ----- CPU = 2740.0777 (sec) ---------------- -TotEng = -3335.2220 KinEng = 688.2178 Temp = 317.7286 -PotEng = -4023.4398 E_bond = 1.5671 E_angle = 2.3303 -E_dihed = 1.0510 E_impro = 0.0000 E_vdwl = 781.8799 -E_coul = 14711.6388 E_long = -19521.9070 Press = 314.9521 -Volume = 11037.1557 -SHAKE stats (type/ave/delta) on step 835000 - 2 1.08998 1.26348e-06 - 4 0.944986 0 - 5 0.999986 6.97983e-06 - 6 109.47 0.000581633 ----------------- Step 835000 ----- CPU = 2756.6336 (sec) ---------------- -TotEng = -3391.6733 KinEng = 635.1580 Temp = 293.2326 -PotEng = -4026.8313 E_bond = 0.4038 E_angle = 2.3776 -E_dihed = 1.4327 E_impro = 0.0000 E_vdwl = 718.3234 -E_coul = 14775.7910 E_long = -19525.1598 Press = -815.8271 -Volume = 10824.9083 -SHAKE stats (type/ave/delta) on step 840000 - 2 1.09003 3.75577e-06 - 4 0.945021 0 - 5 1.00002 7.70419e-06 - 6 109.47 0.00101522 ----------------- Step 840000 ----- CPU = 2773.2622 (sec) ---------------- -TotEng = -3343.7422 KinEng = 664.9095 Temp = 306.9679 -PotEng = -4008.6517 E_bond = 0.0434 E_angle = 3.0327 -E_dihed = 0.4622 E_impro = 0.0000 E_vdwl = 717.4645 -E_coul = 14792.0035 E_long = -19521.6580 Press = -930.1611 -Volume = 11048.3198 -SHAKE stats (type/ave/delta) on step 845000 - 2 1.09002 4.78412e-07 - 4 0.945013 0 - 5 1.00002 4.94694e-06 - 6 109.47 0.000422786 ----------------- Step 845000 ----- CPU = 2789.8558 (sec) ---------------- -TotEng = -3388.4628 KinEng = 662.8083 Temp = 305.9979 -PotEng = -4051.2711 E_bond = 0.0072 E_angle = 6.0290 -E_dihed = 1.0895 E_impro = 0.0000 E_vdwl = 800.2595 -E_coul = 14664.1160 E_long = -19522.7722 Press = 220.8247 -Volume = 11012.9080 -SHAKE stats (type/ave/delta) on step 850000 - 2 1.08998 8.24369e-07 - 4 0.944985 0 - 5 0.999986 4.77486e-06 - 6 109.47 0.000576434 ----------------- Step 850000 ----- CPU = 2806.6348 (sec) ---------------- -TotEng = -3399.1144 KinEng = 645.8498 Temp = 298.1687 -PotEng = -4044.9643 E_bond = 1.5629 E_angle = 5.0187 -E_dihed = 0.3134 E_impro = 0.0000 E_vdwl = 729.6680 -E_coul = 14742.0805 E_long = -19523.6080 Press = -823.9776 -Volume = 10953.7009 -SHAKE stats (type/ave/delta) on step 855000 - 2 1.08994 3.78168e-07 - 4 0.944952 0 - 5 0.99995 4.99195e-06 - 6 109.47 0.000402244 ----------------- Step 855000 ----- CPU = 2823.5025 (sec) ---------------- -TotEng = -3355.9374 KinEng = 660.9425 Temp = 305.1365 -PotEng = -4016.8799 E_bond = 0.2145 E_angle = 4.5131 -E_dihed = 0.5124 E_impro = 0.0000 E_vdwl = 768.7153 -E_coul = 14733.7274 E_long = -19524.5626 Press = 176.7393 -Volume = 10945.5303 -SHAKE stats (type/ave/delta) on step 860000 - 2 1.08993 3.82538e-06 - 4 0.944937 0 - 5 0.999933 9.29777e-06 - 6 109.47 0.000683843 ----------------- Step 860000 ----- CPU = 2840.5775 (sec) ---------------- -TotEng = -3380.4679 KinEng = 674.2194 Temp = 311.2660 -PotEng = -4054.6873 E_bond = 0.2493 E_angle = 3.4538 -E_dihed = 2.2306 E_impro = 0.0000 E_vdwl = 786.3830 -E_coul = 14676.3542 E_long = -19523.3582 Press = 302.3681 -Volume = 10750.4872 -SHAKE stats (type/ave/delta) on step 865000 - 2 1.08993 7.66382e-07 - 4 0.944942 0 - 5 0.99994 4.39248e-06 - 6 109.47 0.000399899 ----------------- Step 865000 ----- CPU = 2857.3951 (sec) ---------------- -TotEng = -3396.1616 KinEng = 648.8092 Temp = 299.5349 -PotEng = -4044.9708 E_bond = 0.0861 E_angle = 2.9846 -E_dihed = 1.1578 E_impro = 0.0000 E_vdwl = 827.3768 -E_coul = 14648.7877 E_long = -19525.3639 Press = 1029.3324 -Volume = 10982.3059 -SHAKE stats (type/ave/delta) on step 870000 - 2 1.08999 5.35942e-07 - 4 0.944992 0 - 5 0.999993 4.1067e-06 - 6 109.47 0.000375542 ----------------- Step 870000 ----- CPU = 2873.9663 (sec) ---------------- -TotEng = -3366.4929 KinEng = 676.0949 Temp = 312.1319 -PotEng = -4042.5878 E_bond = 0.1002 E_angle = 4.5305 -E_dihed = 1.7458 E_impro = 0.0000 E_vdwl = 829.5263 -E_coul = 14645.9688 E_long = -19524.4594 Press = 1053.0604 -Volume = 10950.6117 -SHAKE stats (type/ave/delta) on step 875000 - 2 1.09002 2.13218e-06 - 4 0.945013 0 - 5 1.00001 1.10822e-05 - 6 109.47 0.00102011 ----------------- Step 875000 ----- CPU = 2890.6972 (sec) ---------------- -TotEng = -3365.7521 KinEng = 655.6795 Temp = 302.7067 -PotEng = -4021.4316 E_bond = 0.6889 E_angle = 5.0118 -E_dihed = 1.0455 E_impro = 0.0000 E_vdwl = 803.3346 -E_coul = 14694.9116 E_long = -19526.4239 Press = 1041.7591 -Volume = 10772.7447 -SHAKE stats (type/ave/delta) on step 880000 - 2 1.09 8.62648e-07 - 4 0.945 0 - 5 1 6.32997e-06 - 6 109.47 0.0003784 ----------------- Step 880000 ----- CPU = 2906.0225 (sec) ---------------- -TotEng = -3416.3368 KinEng = 660.8594 Temp = 305.0981 -PotEng = -4077.1962 E_bond = 0.1186 E_angle = 6.3307 -E_dihed = 0.3171 E_impro = 0.0000 E_vdwl = 787.1343 -E_coul = 14655.6827 E_long = -19526.7795 Press = -52.1980 -Volume = 10975.7571 -SHAKE stats (type/ave/delta) on step 885000 - 2 1.09011 8.98832e-07 - 4 0.945096 0 - 5 1.0001 3.94661e-06 - 6 109.47 0.00043648 ----------------- Step 885000 ----- CPU = 2921.5886 (sec) ---------------- -TotEng = -3339.2835 KinEng = 652.5110 Temp = 301.2439 -PotEng = -3991.7946 E_bond = 0.0835 E_angle = 3.3808 -E_dihed = 0.5090 E_impro = 0.0000 E_vdwl = 743.3199 -E_coul = 14782.5855 E_long = -19521.6734 Press = -360.8154 -Volume = 11153.6926 -SHAKE stats (type/ave/delta) on step 890000 - 2 1.09003 9.04918e-07 - 4 0.945027 0 - 5 1.00003 1.02931e-05 - 6 109.47 0.000772613 ----------------- Step 890000 ----- CPU = 2937.2277 (sec) ---------------- -TotEng = -3330.3319 KinEng = 700.4795 Temp = 323.3895 -PotEng = -4030.8115 E_bond = 0.8813 E_angle = 2.6862 -E_dihed = 0.2658 E_impro = 0.0000 E_vdwl = 786.7229 -E_coul = 14704.2768 E_long = -19525.6444 Press = 700.4613 -Volume = 10748.1581 -SHAKE stats (type/ave/delta) on step 895000 - 2 1.08998 3.6334e-06 - 4 0.944979 0 - 5 0.999978 2.04112e-05 - 6 109.47 0.00137142 ----------------- Step 895000 ----- CPU = 2952.5479 (sec) ---------------- -TotEng = -3323.2480 KinEng = 659.5385 Temp = 304.4883 -PotEng = -3982.7865 E_bond = 0.2286 E_angle = 6.3246 -E_dihed = 1.1963 E_impro = 0.0000 E_vdwl = 753.1129 -E_coul = 14779.7408 E_long = -19523.3897 Press = -0.2900 -Volume = 11022.3231 -SHAKE stats (type/ave/delta) on step 900000 - 2 1.08982 1.21114e-06 - 4 0.94484 0 - 5 0.999831 8.24672e-06 - 6 109.47 0.000744494 ----------------- Step 900000 ----- CPU = 2967.7325 (sec) ---------------- -TotEng = -3370.2701 KinEng = 638.5510 Temp = 294.7990 -PotEng = -4008.8211 E_bond = 0.2334 E_angle = 6.3404 -E_dihed = 0.0535 E_impro = 0.0000 E_vdwl = 789.4961 -E_coul = 14718.2217 E_long = -19523.1662 Press = 896.2731 -Volume = 10721.3799 -SHAKE stats (type/ave/delta) on step 905000 - 2 1.08995 1.36016e-06 - 4 0.944955 0 - 5 0.999953 5.42864e-06 - 6 109.47 0.000459895 ----------------- Step 905000 ----- CPU = 2984.4007 (sec) ---------------- -TotEng = -3342.1722 KinEng = 655.9521 Temp = 302.8326 -PotEng = -3998.1244 E_bond = 2.0261 E_angle = 2.1543 -E_dihed = 0.3387 E_impro = 0.0000 E_vdwl = 705.1080 -E_coul = 14817.6152 E_long = -19525.3667 Press = -1134.3627 -Volume = 10880.3568 -SHAKE stats (type/ave/delta) on step 910000 - 2 1.08998 4.77723e-07 - 4 0.94498 0 - 5 0.99998 4.15679e-06 - 6 109.47 0.000374166 ----------------- Step 910000 ----- CPU = 3000.9641 (sec) ---------------- -TotEng = -3373.2460 KinEng = 654.7839 Temp = 302.2933 -PotEng = -4028.0299 E_bond = 0.6764 E_angle = 5.3499 -E_dihed = 0.1099 E_impro = 0.0000 E_vdwl = 771.0362 -E_coul = 14717.8987 E_long = -19523.1010 Press = -171.3745 -Volume = 11039.3952 -SHAKE stats (type/ave/delta) on step 915000 - 2 1.08998 2.33036e-06 - 4 0.944983 0 - 5 0.999984 6.17526e-06 - 6 109.47 0.000535575 ----------------- Step 915000 ----- CPU = 3017.7353 (sec) ---------------- -TotEng = -3374.2133 KinEng = 663.3616 Temp = 306.2533 -PotEng = -4037.5748 E_bond = 0.1058 E_angle = 3.9855 -E_dihed = 0.1763 E_impro = 0.0000 E_vdwl = 781.2041 -E_coul = 14699.6347 E_long = -19522.6812 Press = 192.8056 -Volume = 10969.8227 -SHAKE stats (type/ave/delta) on step 920000 - 2 1.09014 7.75105e-07 - 4 0.945121 0 - 5 1.00013 6.18893e-06 - 6 109.47 0.00044119 ----------------- Step 920000 ----- CPU = 3034.4551 (sec) ---------------- -TotEng = -3411.3514 KinEng = 623.0429 Temp = 287.6394 -PotEng = -4034.3943 E_bond = 0.7169 E_angle = 3.5028 -E_dihed = 1.3868 E_impro = 0.0000 E_vdwl = 796.9499 -E_coul = 14685.1734 E_long = -19522.1241 Press = 965.7775 -Volume = 10706.3957 -SHAKE stats (type/ave/delta) on step 925000 - 2 1.08994 5.11895e-07 - 4 0.944949 0 - 5 0.999947 4.89733e-06 - 6 109.47 0.000392949 ----------------- Step 925000 ----- CPU = 3050.8700 (sec) ---------------- -TotEng = -3366.1960 KinEng = 649.0804 Temp = 299.6601 -PotEng = -4015.2764 E_bond = 0.3137 E_angle = 3.1558 -E_dihed = 0.1832 E_impro = 0.0000 E_vdwl = 746.8274 -E_coul = 14758.8880 E_long = -19524.6445 Press = -478.2571 -Volume = 11082.1812 -SHAKE stats (type/ave/delta) on step 930000 - 2 1.09001 8.33978e-07 - 4 0.945007 0 - 5 1.00001 6.22718e-06 - 6 109.47 0.000472862 ----------------- Step 930000 ----- CPU = 3067.6857 (sec) ---------------- -TotEng = -3391.8134 KinEng = 642.4998 Temp = 296.6220 -PotEng = -4034.3132 E_bond = 0.6822 E_angle = 1.8260 -E_dihed = 2.8833 E_impro = 0.0000 E_vdwl = 853.4415 -E_coul = 14631.2899 E_long = -19524.4361 Press = 1310.8264 -Volume = 11030.8262 -SHAKE stats (type/ave/delta) on step 935000 - 2 1.09008 5.19961e-07 - 4 0.94507 0 - 5 1.00007 4.82742e-06 - 6 109.47 0.000384126 ----------------- Step 935000 ----- CPU = 3084.4877 (sec) ---------------- -TotEng = -3457.3454 KinEng = 603.2355 Temp = 278.4950 -PotEng = -4060.5810 E_bond = 0.5367 E_angle = 2.9704 -E_dihed = 0.5201 E_impro = 0.0000 E_vdwl = 756.7493 -E_coul = 14703.3282 E_long = -19524.6856 Press = -614.4755 -Volume = 10938.7274 -SHAKE stats (type/ave/delta) on step 940000 - 2 1.09008 8.56593e-08 - 4 0.945069 0 - 5 1.00007 3.61621e-06 - 6 109.47 0.000419929 ----------------- Step 940000 ----- CPU = 3100.8321 (sec) ---------------- -TotEng = -3353.5149 KinEng = 642.2855 Temp = 296.5231 -PotEng = -3995.8004 E_bond = 0.5559 E_angle = 5.2623 -E_dihed = 0.1437 E_impro = 0.0000 E_vdwl = 760.0951 -E_coul = 14761.5401 E_long = -19523.3975 Press = -43.1378 -Volume = 11023.7315 -SHAKE stats (type/ave/delta) on step 945000 - 2 1.09003 4.66318e-07 - 4 0.945023 0 - 5 1.00002 4.11794e-06 - 6 109.47 0.00039822 ----------------- Step 945000 ----- CPU = 3117.2105 (sec) ---------------- -TotEng = -3400.0876 KinEng = 604.8033 Temp = 279.2188 -PotEng = -4004.8909 E_bond = 0.1003 E_angle = 4.1677 -E_dihed = 0.7397 E_impro = 0.0000 E_vdwl = 761.8688 -E_coul = 14752.0676 E_long = -19523.8349 Press = -315.6216 -Volume = 11111.5390 -SHAKE stats (type/ave/delta) on step 950000 - 2 1.09013 6.33881e-06 - 4 0.945118 0 - 5 1.00012 1.05549e-05 - 6 109.47 0.00154802 ----------------- Step 950000 ----- CPU = 3133.5687 (sec) ---------------- -TotEng = -3363.9380 KinEng = 689.6167 Temp = 318.3745 -PotEng = -4053.5547 E_bond = 0.6843 E_angle = 5.0815 -E_dihed = 0.2892 E_impro = 0.0000 E_vdwl = 746.7959 -E_coul = 14719.8440 E_long = -19526.2496 Press = -521.7596 -Volume = 10963.0504 -SHAKE stats (type/ave/delta) on step 955000 - 2 1.08999 1.54268e-06 - 4 0.944988 0 - 5 0.999989 6.76013e-06 - 6 109.47 0.000615191 ----------------- Step 955000 ----- CPU = 3149.8564 (sec) ---------------- -TotEng = -3397.9521 KinEng = 638.7729 Temp = 294.9015 -PotEng = -4036.7250 E_bond = 0.2387 E_angle = 5.3141 -E_dihed = 0.4905 E_impro = 0.0000 E_vdwl = 748.3423 -E_coul = 14734.3037 E_long = -19525.4142 Press = -621.1441 -Volume = 11011.9054 -SHAKE stats (type/ave/delta) on step 960000 - 2 1.08999 1.506e-06 - 4 0.944992 0 - 5 0.999993 6.15893e-06 - 6 109.47 0.000526955 ----------------- Step 960000 ----- CPU = 3166.1722 (sec) ---------------- -TotEng = -3400.9778 KinEng = 658.9920 Temp = 304.2360 -PotEng = -4059.9698 E_bond = 1.3533 E_angle = 2.9441 -E_dihed = 0.2100 E_impro = 0.0000 E_vdwl = 818.3035 -E_coul = 14641.4416 E_long = -19524.2222 Press = 700.8954 -Volume = 10875.6193 -SHAKE stats (type/ave/delta) on step 965000 - 2 1.08998 3.78615e-06 - 4 0.944981 0 - 5 0.999979 5.8408e-06 - 6 109.47 0.000831224 ----------------- Step 965000 ----- CPU = 3182.3475 (sec) ---------------- -TotEng = -3386.4450 KinEng = 637.5171 Temp = 294.3217 -PotEng = -4023.9622 E_bond = 0.1587 E_angle = 5.9088 -E_dihed = 1.0456 E_impro = 0.0000 E_vdwl = 789.8700 -E_coul = 14702.1048 E_long = -19523.0500 Press = 306.5202 -Volume = 10894.0080 -SHAKE stats (type/ave/delta) on step 970000 - 2 1.09005 5.9106e-06 - 4 0.945047 0 - 5 1.00005 1.28707e-05 - 6 109.47 0.000995616 ----------------- Step 970000 ----- CPU = 3198.9088 (sec) ---------------- -TotEng = -3440.5933 KinEng = 641.7637 Temp = 296.2822 -PotEng = -4082.3570 E_bond = 0.8048 E_angle = 6.7757 -E_dihed = 2.1596 E_impro = 0.0000 E_vdwl = 732.5946 -E_coul = 14701.5723 E_long = -19526.2640 Press = -1179.8510 -Volume = 10908.5634 -SHAKE stats (type/ave/delta) on step 975000 - 2 1.08998 3.0767e-06 - 4 0.94498 0 - 5 0.999982 9.25485e-06 - 6 109.47 0.000720288 ----------------- Step 975000 ----- CPU = 3215.3870 (sec) ---------------- -TotEng = -3317.1708 KinEng = 678.3182 Temp = 313.1583 -PotEng = -3995.4889 E_bond = 6.2728 E_angle = 7.1562 -E_dihed = 2.5611 E_impro = 0.0000 E_vdwl = 744.4281 -E_coul = 14767.8965 E_long = -19523.8037 Press = -437.9984 -Volume = 10907.4808 -SHAKE stats (type/ave/delta) on step 980000 - 2 1.09004 5.42291e-07 - 4 0.945037 0 - 5 1.00004 3.42452e-06 - 6 109.47 0.000380795 ----------------- Step 980000 ----- CPU = 3232.0154 (sec) ---------------- -TotEng = -3329.4174 KinEng = 688.4877 Temp = 317.8532 -PotEng = -4017.9051 E_bond = 1.4227 E_angle = 4.7828 -E_dihed = 1.8336 E_impro = 0.0000 E_vdwl = 750.8665 -E_coul = 14746.4104 E_long = -19523.2211 Press = -244.6664 -Volume = 11055.0860 -SHAKE stats (type/ave/delta) on step 985000 - 2 1.08988 2.29157e-06 - 4 0.944898 0 - 5 0.999893 9.72062e-06 - 6 109.47 0.0009346 ----------------- Step 985000 ----- CPU = 3248.7547 (sec) ---------------- -TotEng = -3356.9617 KinEng = 683.7414 Temp = 315.6620 -PotEng = -4040.7030 E_bond = 0.4169 E_angle = 5.6816 -E_dihed = 0.3756 E_impro = 0.0000 E_vdwl = 761.6914 -E_coul = 14715.3906 E_long = -19524.2592 Press = -592.2044 -Volume = 11357.5348 -SHAKE stats (type/ave/delta) on step 990000 - 2 1.09007 1.82742e-06 - 4 0.94506 0 - 5 1.00006 7.23065e-06 - 6 109.47 0.000522376 ----------------- Step 990000 ----- CPU = 3265.4852 (sec) ---------------- -TotEng = -3366.1447 KinEng = 635.0322 Temp = 293.1745 -PotEng = -4001.1769 E_bond = 0.2429 E_angle = 7.4957 -E_dihed = 0.9367 E_impro = 0.0000 E_vdwl = 725.8902 -E_coul = 14789.0544 E_long = -19524.7968 Press = -412.4462 -Volume = 10767.4879 -SHAKE stats (type/ave/delta) on step 995000 - 2 1.09001 3.00407e-06 - 4 0.945012 0 - 5 1.00001 9.2454e-06 - 6 109.47 0.000849454 ----------------- Step 995000 ----- CPU = 3282.0647 (sec) ---------------- -TotEng = -3397.5895 KinEng = 652.4218 Temp = 301.2027 -PotEng = -4050.0113 E_bond = 0.3135 E_angle = 4.6724 -E_dihed = 0.2348 E_impro = 0.0000 E_vdwl = 785.6046 -E_coul = 14683.3220 E_long = -19524.1585 Press = 119.0939 -Volume = 10937.9559 -SHAKE stats (type/ave/delta) on step 1000000 - 2 1.09002 1.36639e-06 - 4 0.94502 0 - 5 1.00002 4.99386e-06 - 6 109.47 0.000516248 ----------------- Step 1000000 ----- CPU = 3298.6513 (sec) ---------------- -TotEng = -3380.8802 KinEng = 642.9298 Temp = 296.8206 -PotEng = -4023.8100 E_bond = 0.0074 E_angle = 5.7883 -E_dihed = 0.8911 E_impro = 0.0000 E_vdwl = 752.4104 -E_coul = 14742.8641 E_long = -19525.7713 Press = -308.5799 -Volume = 11125.0815 -SHAKE stats (type/ave/delta) on step 1005000 - 2 1.09005 2.28211e-06 - 4 0.945045 0 - 5 1.00005 1.75358e-05 - 6 109.47 0.00149769 ----------------- Step 1005000 ----- CPU = 3314.3715 (sec) ---------------- -TotEng = -3368.0281 KinEng = 650.8883 Temp = 300.4948 -PotEng = -4018.9164 E_bond = 0.1499 E_angle = 4.8405 -E_dihed = 1.4136 E_impro = 0.0000 E_vdwl = 756.3772 -E_coul = 14738.2925 E_long = -19519.9901 Press = -395.4399 -Volume = 11077.4945 -SHAKE stats (type/ave/delta) on step 1010000 - 2 1.08988 2.4016e-06 - 4 0.944899 0 - 5 0.999894 6.46558e-06 - 6 109.47 0.000594353 ----------------- Step 1010000 ----- CPU = 3329.5195 (sec) ---------------- -TotEng = -3398.4506 KinEng = 642.8748 Temp = 296.7952 -PotEng = -4041.3254 E_bond = 0.2911 E_angle = 3.8428 -E_dihed = 0.6425 E_impro = 0.0000 E_vdwl = 743.0159 -E_coul = 14738.3983 E_long = -19527.5159 Press = -793.9780 -Volume = 11168.7927 -SHAKE stats (type/ave/delta) on step 1015000 - 2 1.09005 9.75408e-07 - 4 0.945044 0 - 5 1.00005 5.163e-06 - 6 109.47 0.000506878 ----------------- Step 1015000 ----- CPU = 3344.7240 (sec) ---------------- -TotEng = -3397.3610 KinEng = 631.7916 Temp = 291.6784 -PotEng = -4029.1526 E_bond = 0.1051 E_angle = 6.1331 -E_dihed = 0.5446 E_impro = 0.0000 E_vdwl = 771.9679 -E_coul = 14717.7420 E_long = -19525.6453 Press = -51.7216 -Volume = 11147.8820 -SHAKE stats (type/ave/delta) on step 1020000 - 2 1.08998 5.53921e-07 - 4 0.944981 0 - 5 0.999981 4.82816e-06 - 6 109.47 0.000430157 ----------------- Step 1020000 ----- CPU = 3359.8144 (sec) ---------------- -TotEng = -3404.3977 KinEng = 665.7679 Temp = 307.3642 -PotEng = -4070.1656 E_bond = 0.3144 E_angle = 3.5774 -E_dihed = 0.9551 E_impro = 0.0000 E_vdwl = 777.3560 -E_coul = 14671.1321 E_long = -19523.5006 Press = 68.1536 -Volume = 10844.1973 -SHAKE stats (type/ave/delta) on step 1025000 - 2 1.08985 5.23429e-06 - 4 0.944868 0 - 5 0.999862 7.48555e-06 - 6 109.47 0.000953885 ----------------- Step 1025000 ----- CPU = 3375.0325 (sec) ---------------- -TotEng = -3364.0236 KinEng = 664.8132 Temp = 306.9235 -PotEng = -4028.8368 E_bond = 0.1305 E_angle = 4.4480 -E_dihed = 0.2024 E_impro = 0.0000 E_vdwl = 771.0231 -E_coul = 14720.0976 E_long = -19524.7384 Press = 348.8909 -Volume = 10752.7136 -SHAKE stats (type/ave/delta) on step 1030000 - 2 1.09004 6.34576e-07 - 4 0.945038 0 - 5 1.00004 6.15974e-06 - 6 109.47 0.000419683 ----------------- Step 1030000 ----- CPU = 3391.6579 (sec) ---------------- -TotEng = -3350.5503 KinEng = 642.1776 Temp = 296.4733 -PotEng = -3992.7279 E_bond = 0.8846 E_angle = 3.9627 -E_dihed = 0.2099 E_impro = 0.0000 E_vdwl = 732.8094 -E_coul = 14792.0858 E_long = -19522.6803 Press = -829.7627 -Volume = 11297.1988 -SHAKE stats (type/ave/delta) on step 1035000 - 2 1.09011 2.02482e-07 - 4 0.945098 0 - 5 1.0001 4.15356e-06 - 6 109.47 0.000415249 ----------------- Step 1035000 ----- CPU = 3408.0592 (sec) ---------------- -TotEng = -3387.4099 KinEng = 637.4743 Temp = 294.3020 -PotEng = -4024.8843 E_bond = 0.4378 E_angle = 4.6235 -E_dihed = 1.2997 E_impro = 0.0000 E_vdwl = 862.3947 -E_coul = 14630.8725 E_long = -19524.5125 Press = 2063.8693 -Volume = 10828.0933 -SHAKE stats (type/ave/delta) on step 1040000 - 2 1.09015 1.80267e-06 - 4 0.945131 2.88658e-15 - 5 1.00014 6.02072e-06 - 6 109.47 0.000832158 ----------------- Step 1040000 ----- CPU = 3424.4496 (sec) ---------------- -TotEng = -3396.5195 KinEng = 661.6677 Temp = 305.4713 -PotEng = -4058.1872 E_bond = 1.4169 E_angle = 5.5218 -E_dihed = 0.8288 E_impro = 0.0000 E_vdwl = 720.1897 -E_coul = 14738.8871 E_long = -19525.0315 Press = -802.0783 -Volume = 10768.8187 -SHAKE stats (type/ave/delta) on step 1045000 - 2 1.08994 4.62007e-07 - 4 0.944944 0 - 5 0.999945 5.94254e-06 - 6 109.47 0.000460563 ----------------- Step 1045000 ----- CPU = 3441.0998 (sec) ---------------- -TotEng = -3354.8448 KinEng = 639.4938 Temp = 295.2343 -PotEng = -3994.3386 E_bond = 0.6262 E_angle = 2.5661 -E_dihed = 1.0200 E_impro = 0.0000 E_vdwl = 744.2747 -E_coul = 14781.6909 E_long = -19524.5165 Press = -267.2702 -Volume = 11097.2857 -SHAKE stats (type/ave/delta) on step 1050000 - 2 1.09002 1.77688e-06 - 4 0.945015 0 - 5 1.00002 6.21124e-06 - 6 109.47 0.0005613 ----------------- Step 1050000 ----- CPU = 3457.7341 (sec) ---------------- -TotEng = -3354.1464 KinEng = 670.3131 Temp = 309.4626 -PotEng = -4024.4594 E_bond = 0.1596 E_angle = 3.5052 -E_dihed = 0.1054 E_impro = 0.0000 E_vdwl = 717.1682 -E_coul = 14780.8763 E_long = -19526.2740 Press = -842.5363 -Volume = 10942.8533 -SHAKE stats (type/ave/delta) on step 1055000 - 2 1.09 1.01191e-06 - 4 0.945002 0 - 5 1 4.26392e-06 - 6 109.47 0.00041179 ----------------- Step 1055000 ----- CPU = 3474.8382 (sec) ---------------- -TotEng = -3314.4991 KinEng = 661.6376 Temp = 305.4574 -PotEng = -3976.1367 E_bond = 0.9339 E_angle = 5.1167 -E_dihed = 1.1705 E_impro = 0.0000 E_vdwl = 751.7626 -E_coul = 14786.9876 E_long = -19522.1081 Press = -148.8833 -Volume = 10998.6827 -SHAKE stats (type/ave/delta) on step 1060000 - 2 1.09005 5.95885e-07 - 4 0.94504 0 - 5 1.00004 3.80838e-06 - 6 109.47 0.00038487 ----------------- Step 1060000 ----- CPU = 3491.5579 (sec) ---------------- -TotEng = -3423.5602 KinEng = 634.2410 Temp = 292.8092 -PotEng = -4057.8012 E_bond = 0.2930 E_angle = 4.6402 -E_dihed = 0.0771 E_impro = 0.0000 E_vdwl = 818.6353 -E_coul = 14639.3509 E_long = -19520.7976 Press = 1171.2943 -Volume = 10782.0686 -SHAKE stats (type/ave/delta) on step 1065000 - 2 1.08997 2.44085e-06 - 4 0.94497 0 - 5 0.999976 1.01829e-05 - 6 109.47 0.000910404 ----------------- Step 1065000 ----- CPU = 3508.3561 (sec) ---------------- -TotEng = -3362.1703 KinEng = 663.6927 Temp = 306.4062 -PotEng = -4025.8630 E_bond = 0.7454 E_angle = 4.6698 -E_dihed = 2.3126 E_impro = 0.0000 E_vdwl = 836.7001 -E_coul = 14650.6348 E_long = -19520.9258 Press = 1358.0191 -Volume = 10970.5863 -SHAKE stats (type/ave/delta) on step 1070000 - 2 1.09021 4.54347e-06 - 4 0.945179 0 - 5 1.00019 1.47392e-05 - 6 109.47 0.00106416 ----------------- Step 1070000 ----- CPU = 3525.2704 (sec) ---------------- -TotEng = -3353.9716 KinEng = 655.0782 Temp = 302.4291 -PotEng = -4009.0499 E_bond = 0.0775 E_angle = 4.0392 -E_dihed = 0.5474 E_impro = 0.0000 E_vdwl = 820.6281 -E_coul = 14689.5257 E_long = -19523.8678 Press = 1265.5476 -Volume = 10870.8990 -SHAKE stats (type/ave/delta) on step 1075000 - 2 1.09007 1.22088e-07 - 4 0.945059 0 - 5 1.00006 4.16374e-06 - 6 109.47 0.000363854 ----------------- Step 1075000 ----- CPU = 3541.9200 (sec) ---------------- -TotEng = -3370.5180 KinEng = 636.8734 Temp = 294.0245 -PotEng = -4007.3914 E_bond = 0.8454 E_angle = 3.4771 -E_dihed = 0.3834 E_impro = 0.0000 E_vdwl = 748.7550 -E_coul = 14764.4846 E_long = -19525.3370 Press = -3.6569 -Volume = 10770.8368 -SHAKE stats (type/ave/delta) on step 1080000 - 2 1.09005 1.84602e-06 - 4 0.945039 0 - 5 1.00004 4.03631e-06 - 6 109.47 0.000452812 ----------------- Step 1080000 ----- CPU = 3558.3093 (sec) ---------------- -TotEng = -3411.4353 KinEng = 664.1013 Temp = 306.5948 -PotEng = -4075.5366 E_bond = 0.1564 E_angle = 2.4868 -E_dihed = 0.0771 E_impro = 0.0000 E_vdwl = 744.8894 -E_coul = 14699.8593 E_long = -19523.0056 Press = -717.9998 -Volume = 10936.6727 -SHAKE stats (type/ave/delta) on step 1085000 - 2 1.08994 1.99746e-06 - 4 0.94495 0 - 5 0.999948 5.1267e-06 - 6 109.47 0.000534221 ----------------- Step 1085000 ----- CPU = 3574.7260 (sec) ---------------- -TotEng = -3407.9067 KinEng = 628.1334 Temp = 289.9895 -PotEng = -4036.0400 E_bond = 1.7512 E_angle = 5.2693 -E_dihed = 0.1399 E_impro = 0.0000 E_vdwl = 737.7778 -E_coul = 14744.0619 E_long = -19525.0403 Press = -928.6973 -Volume = 11113.9154 -SHAKE stats (type/ave/delta) on step 1090000 - 2 1.09004 1.09389e-07 - 4 0.945032 0 - 5 1.00004 4.71993e-06 - 6 109.47 0.000385644 ----------------- Step 1090000 ----- CPU = 3590.9705 (sec) ---------------- -TotEng = -3359.9355 KinEng = 649.6762 Temp = 299.9352 -PotEng = -4009.6117 E_bond = 0.6470 E_angle = 1.7693 -E_dihed = 0.4077 E_impro = 0.0000 E_vdwl = 726.8899 -E_coul = 14783.8351 E_long = -19523.1606 Press = -1032.0813 -Volume = 11058.0274 -SHAKE stats (type/ave/delta) on step 1095000 - 2 1.09011 1.05272e-06 - 4 0.945095 0 - 5 1.0001 7.41993e-06 - 6 109.47 0.000595947 ----------------- Step 1095000 ----- CPU = 3607.6982 (sec) ---------------- -TotEng = -3360.2672 KinEng = 645.0979 Temp = 297.8215 -PotEng = -4005.3651 E_bond = 0.6765 E_angle = 2.8551 -E_dihed = 1.1523 E_impro = 0.0000 E_vdwl = 756.9637 -E_coul = 14755.9489 E_long = -19522.9616 Press = 212.5139 -Volume = 10814.8951 -SHAKE stats (type/ave/delta) on step 1100000 - 2 1.09015 9.60795e-07 - 4 0.945128 0 - 5 1.00014 1.00661e-05 - 6 109.47 0.000859949 ----------------- Step 1100000 ----- CPU = 3624.4488 (sec) ---------------- -TotEng = -3421.4263 KinEng = 620.4160 Temp = 286.4267 -PotEng = -4041.8422 E_bond = 0.8236 E_angle = 1.7683 -E_dihed = 0.4642 E_impro = 0.0000 E_vdwl = 739.9825 -E_coul = 14740.6369 E_long = -19525.5177 Press = -765.4208 -Volume = 11020.4243 -SHAKE stats (type/ave/delta) on step 1105000 - 2 1.09017 8.81341e-07 - 4 0.945146 0 - 5 1.00016 7.17078e-06 - 6 109.47 0.00059813 ----------------- Step 1105000 ----- CPU = 3641.2042 (sec) ---------------- -TotEng = -3417.7116 KinEng = 645.6801 Temp = 298.0903 -PotEng = -4063.3917 E_bond = 0.0800 E_angle = 4.5605 -E_dihed = 0.1916 E_impro = 0.0000 E_vdwl = 827.1166 -E_coul = 14629.4474 E_long = -19524.7879 Press = 1281.4883 -Volume = 10754.0974 -SHAKE stats (type/ave/delta) on step 1110000 - 2 1.08993 8.52954e-07 - 4 0.944939 0 - 5 0.999936 5.1912e-06 - 6 109.47 0.000505847 ----------------- Step 1110000 ----- CPU = 3657.6685 (sec) ---------------- -TotEng = -3417.4796 KinEng = 659.2545 Temp = 304.3572 -PotEng = -4076.7341 E_bond = 0.1612 E_angle = 2.1875 -E_dihed = 1.0976 E_impro = 0.0000 E_vdwl = 829.1904 -E_coul = 14617.4785 E_long = -19526.8493 Press = 1011.8701 -Volume = 10902.8054 -SHAKE stats (type/ave/delta) on step 1115000 - 2 1.09 2.61116e-06 - 4 0.944999 0 - 5 1 6.21941e-06 - 6 109.47 0.000602474 ----------------- Step 1115000 ----- CPU = 3673.8831 (sec) ---------------- -TotEng = -3403.0641 KinEng = 643.2728 Temp = 296.9790 -PotEng = -4046.3370 E_bond = 0.0305 E_angle = 0.9890 -E_dihed = 0.0482 E_impro = 0.0000 E_vdwl = 780.0950 -E_coul = 14697.1673 E_long = -19524.6670 Press = 134.4408 -Volume = 10960.3891 -SHAKE stats (type/ave/delta) on step 1120000 - 2 1.09015 1.37766e-06 - 4 0.945129 0 - 5 1.00014 1.09699e-05 - 6 109.47 0.000946912 ----------------- Step 1120000 ----- CPU = 3690.3443 (sec) ---------------- -TotEng = -3345.8560 KinEng = 648.6672 Temp = 299.4693 -PotEng = -3994.5232 E_bond = 0.3345 E_angle = 3.9107 -E_dihed = 0.0159 E_impro = 0.0000 E_vdwl = 753.0092 -E_coul = 14771.9709 E_long = -19523.7644 Press = 82.9457 -Volume = 10935.2445 -SHAKE stats (type/ave/delta) on step 1125000 - 2 1.09009 3.1776e-07 - 4 0.945081 0 - 5 1.00009 4.85195e-06 - 6 109.47 0.000422418 ----------------- Step 1125000 ----- CPU = 3706.7339 (sec) ---------------- -TotEng = -3347.5456 KinEng = 655.2565 Temp = 302.5114 -PotEng = -4002.8021 E_bond = 0.2165 E_angle = 2.7227 -E_dihed = 0.1174 E_impro = 0.0000 E_vdwl = 746.8605 -E_coul = 14769.6161 E_long = -19522.3353 Press = -656.6968 -Volume = 11319.2121 -SHAKE stats (type/ave/delta) on step 1130000 - 2 1.09001 1.2166e-06 - 4 0.945008 0 - 5 1.00001 9.93435e-06 - 6 109.47 0.000960865 ----------------- Step 1130000 ----- CPU = 3721.5699 (sec) ---------------- -TotEng = -3317.9947 KinEng = 683.7072 Temp = 315.6462 -PotEng = -4001.7020 E_bond = 0.1041 E_angle = 2.4532 -E_dihed = 0.5045 E_impro = 0.0000 E_vdwl = 767.7836 -E_coul = 14750.5757 E_long = -19523.1230 Press = 233.6592 -Volume = 10990.4343 -SHAKE stats (type/ave/delta) on step 1135000 - 2 1.0899 1.55534e-06 - 4 0.944911 0 - 5 0.999907 7.4891e-06 - 6 109.47 0.000965492 ----------------- Step 1135000 ----- CPU = 3736.5349 (sec) ---------------- -TotEng = -3278.9889 KinEng = 689.6615 Temp = 318.3951 -PotEng = -3968.6504 E_bond = 0.8713 E_angle = 1.5618 -E_dihed = 0.8980 E_impro = 0.0000 E_vdwl = 744.2355 -E_coul = 14807.5968 E_long = -19523.8138 Press = -90.6912 -Volume = 11188.5728 -SHAKE stats (type/ave/delta) on step 1140000 - 2 1.09001 7.89211e-07 - 4 0.94501 0 - 5 1.00001 7.87719e-06 - 6 109.47 0.000709081 ----------------- Step 1140000 ----- CPU = 3751.5334 (sec) ---------------- -TotEng = -3376.6841 KinEng = 658.3397 Temp = 303.9349 -PotEng = -4035.0238 E_bond = 0.5197 E_angle = 1.9383 -E_dihed = 1.7520 E_impro = 0.0000 E_vdwl = 755.7191 -E_coul = 14732.2802 E_long = -19527.2331 Press = -626.7310 -Volume = 11335.3883 -SHAKE stats (type/ave/delta) on step 1145000 - 2 1.09001 2.31218e-06 - 4 0.945011 0 - 5 1.00001 9.91219e-06 - 6 109.47 0.000744213 ----------------- Step 1145000 ----- CPU = 3766.5593 (sec) ---------------- -TotEng = -3369.6232 KinEng = 659.4521 Temp = 304.4484 -PotEng = -4029.0753 E_bond = 0.0864 E_angle = 3.4773 -E_dihed = 0.0931 E_impro = 0.0000 E_vdwl = 736.7010 -E_coul = 14754.1339 E_long = -19523.5670 Press = -705.7880 -Volume = 11145.8573 -SHAKE stats (type/ave/delta) on step 1150000 - 2 1.09012 5.95695e-07 - 4 0.945106 0 - 5 1.00011 4.59104e-06 - 6 109.47 0.000453891 ----------------- Step 1150000 ----- CPU = 3781.7321 (sec) ---------------- -TotEng = -3402.3865 KinEng = 643.0995 Temp = 296.8989 -PotEng = -4045.4861 E_bond = 0.3145 E_angle = 4.2090 -E_dihed = 0.2101 E_impro = 0.0000 E_vdwl = 745.4433 -E_coul = 14728.4950 E_long = -19524.1579 Press = -512.2855 -Volume = 10862.5251 -SHAKE stats (type/ave/delta) on step 1155000 - 2 1.09006 1.99516e-06 - 4 0.945054 0 - 5 1.00006 6.82667e-06 - 6 109.47 0.000631343 ----------------- Step 1155000 ----- CPU = 3798.3747 (sec) ---------------- -TotEng = -3362.0023 KinEng = 667.5919 Temp = 308.2063 -PotEng = -4029.5942 E_bond = 0.8336 E_angle = 2.2560 -E_dihed = 0.5763 E_impro = 0.0000 E_vdwl = 716.7467 -E_coul = 14773.8438 E_long = -19523.8506 Press = -827.0709 -Volume = 10886.4316 -SHAKE stats (type/ave/delta) on step 1160000 - 2 1.08997 2.27911e-07 - 4 0.944977 0 - 5 0.999977 5.19428e-06 - 6 109.47 0.000375749 ----------------- Step 1160000 ----- CPU = 3814.7923 (sec) ---------------- -TotEng = -3394.9746 KinEng = 665.1052 Temp = 307.0583 -PotEng = -4060.0797 E_bond = 0.7784 E_angle = 3.2608 -E_dihed = 0.1957 E_impro = 0.0000 E_vdwl = 775.2830 -E_coul = 14685.1739 E_long = -19524.7715 Press = -436.7963 -Volume = 11127.0798 -SHAKE stats (type/ave/delta) on step 1165000 - 2 1.09013 3.88519e-06 - 4 0.945114 0 - 5 1.00012 1.0571e-05 - 6 109.47 0.00103742 ----------------- Step 1165000 ----- CPU = 3831.6316 (sec) ---------------- -TotEng = -3353.9048 KinEng = 664.3244 Temp = 306.6978 -PotEng = -4018.2292 E_bond = 0.1325 E_angle = 1.5694 -E_dihed = 1.3635 E_impro = 0.0000 E_vdwl = 779.4191 -E_coul = 14723.1888 E_long = -19523.9025 Press = 270.0670 -Volume = 10945.6937 -SHAKE stats (type/ave/delta) on step 1170000 - 2 1.09005 3.8644e-07 - 4 0.945042 0 - 5 1.00004 4.62041e-06 - 6 109.47 0.000431258 ----------------- Step 1170000 ----- CPU = 3848.9152 (sec) ---------------- -TotEng = -3351.1922 KinEng = 647.7170 Temp = 299.0307 -PotEng = -3998.9092 E_bond = 1.2157 E_angle = 2.8447 -E_dihed = 0.4480 E_impro = 0.0000 E_vdwl = 793.8338 -E_coul = 14726.1766 E_long = -19523.4280 Press = 1202.8579 -Volume = 10832.0432 -SHAKE stats (type/ave/delta) on step 1175000 - 2 1.08993 6.85517e-08 - 4 0.944937 0 - 5 0.999935 4.32741e-06 - 6 109.47 0.000393249 ----------------- Step 1175000 ----- CPU = 3866.1186 (sec) ---------------- -TotEng = -3338.5948 KinEng = 644.4915 Temp = 297.5415 -PotEng = -3983.0862 E_bond = 0.1460 E_angle = 3.4820 -E_dihed = 2.2367 E_impro = 0.0000 E_vdwl = 769.8728 -E_coul = 14765.5052 E_long = -19524.3289 Press = 189.9822 -Volume = 11129.9930 -SHAKE stats (type/ave/delta) on step 1180000 - 2 1.09007 3.85074e-06 - 4 0.945058 0 - 5 1.00006 8.18303e-06 - 6 109.47 0.000905731 ----------------- Step 1180000 ----- CPU = 3883.2106 (sec) ---------------- -TotEng = -3440.3838 KinEng = 617.0614 Temp = 284.8779 -PotEng = -4057.4451 E_bond = 0.0156 E_angle = 2.6014 -E_dihed = 1.1745 E_impro = 0.0000 E_vdwl = 768.5778 -E_coul = 14694.5487 E_long = -19524.3629 Press = -508.2528 -Volume = 11152.3109 -SHAKE stats (type/ave/delta) on step 1185000 - 2 1.08975 3.05759e-07 - 4 0.944783 0 - 5 0.999771 5.22351e-06 - 6 109.47 0.000449342 ----------------- Step 1185000 ----- CPU = 3900.1763 (sec) ---------------- -TotEng = -3434.4232 KinEng = 643.0579 Temp = 296.8797 -PotEng = -4077.4811 E_bond = 0.5322 E_angle = 3.0963 -E_dihed = 0.7799 E_impro = 0.0000 E_vdwl = 806.4463 -E_coul = 14635.9017 E_long = -19524.2375 Press = 523.7623 -Volume = 10842.4295 -SHAKE stats (type/ave/delta) on step 1190000 - 2 1.08996 1.35018e-07 - 4 0.944969 0 - 5 0.999968 3.88259e-06 - 6 109.47 0.00035344 ----------------- Step 1190000 ----- CPU = 3917.0298 (sec) ---------------- -TotEng = -3352.7426 KinEng = 640.3305 Temp = 295.6206 -PotEng = -3993.0731 E_bond = 1.3545 E_angle = 3.0150 -E_dihed = 0.2696 E_impro = 0.0000 E_vdwl = 755.1235 -E_coul = 14768.3223 E_long = -19521.1581 Press = -32.5688 -Volume = 10830.6377 -SHAKE stats (type/ave/delta) on step 1195000 - 2 1.09006 1.2336e-06 - 4 0.945054 0 - 5 1.00006 5.83057e-06 - 6 109.47 0.000598144 ----------------- Step 1195000 ----- CPU = 3934.1968 (sec) ---------------- -TotEng = -3374.4941 KinEng = 645.5365 Temp = 298.0240 -PotEng = -4020.0306 E_bond = 0.1162 E_angle = 3.1464 -E_dihed = 1.9957 E_impro = 0.0000 E_vdwl = 859.3429 -E_coul = 14637.4732 E_long = -19522.1050 Press = 1840.6059 -Volume = 10955.5015 -SHAKE stats (type/ave/delta) on step 1200000 - 2 1.09005 1.55661e-06 - 4 0.945047 0 - 5 1.00005 7.80357e-06 - 6 109.47 0.000830719 ----------------- Step 1200000 ----- CPU = 3951.1456 (sec) ---------------- -TotEng = -3432.7880 KinEng = 615.7996 Temp = 284.2954 -PotEng = -4048.5877 E_bond = 0.0331 E_angle = 4.1294 -E_dihed = 1.3062 E_impro = 0.0000 E_vdwl = 795.6827 -E_coul = 14675.0404 E_long = -19524.7794 Press = 246.8172 -Volume = 11011.1431 -SHAKE stats (type/ave/delta) on step 1205000 - 2 1.08991 1.90617e-06 - 4 0.944921 0 - 5 0.999916 7.52115e-06 - 6 109.47 0.00054864 ----------------- Step 1205000 ----- CPU = 3968.0103 (sec) ---------------- -TotEng = -3428.4699 KinEng = 638.2607 Temp = 294.6650 -PotEng = -4066.7306 E_bond = 0.0328 E_angle = 3.5389 -E_dihed = 0.3174 E_impro = 0.0000 E_vdwl = 815.5641 -E_coul = 14639.0603 E_long = -19525.2441 Press = 725.0779 -Volume = 10821.1486 -SHAKE stats (type/ave/delta) on step 1210000 - 2 1.08992 3.90509e-06 - 4 0.944933 0 - 5 0.999931 1.41585e-05 - 6 109.47 0.00114954 ----------------- Step 1210000 ----- CPU = 3984.8189 (sec) ---------------- -TotEng = -3366.9977 KinEng = 680.7991 Temp = 314.3037 -PotEng = -4047.7968 E_bond = 3.1787 E_angle = 2.8881 -E_dihed = 0.6284 E_impro = 0.0000 E_vdwl = 804.0782 -E_coul = 14669.4564 E_long = -19528.0267 Press = 664.5450 -Volume = 10872.0865 -SHAKE stats (type/ave/delta) on step 1215000 - 2 1.0901 9.34809e-07 - 4 0.945083 0 - 5 1.00009 8.55721e-06 - 6 109.47 0.000978487 ----------------- Step 1215000 ----- CPU = 4001.8438 (sec) ---------------- -TotEng = -3413.1750 KinEng = 631.8620 Temp = 291.7109 -PotEng = -4045.0370 E_bond = 0.1899 E_angle = 3.9574 -E_dihed = 0.5934 E_impro = 0.0000 E_vdwl = 743.9580 -E_coul = 14732.6945 E_long = -19526.4303 Press = -1056.0550 -Volume = 11187.1426 -SHAKE stats (type/ave/delta) on step 1220000 - 2 1.08998 2.22955e-07 - 4 0.944983 0 - 5 0.999983 4.06522e-06 - 6 109.47 0.000394718 ----------------- Step 1220000 ----- CPU = 4018.4547 (sec) ---------------- -TotEng = -3363.4336 KinEng = 636.7840 Temp = 293.9832 -PotEng = -4000.2176 E_bond = 0.5144 E_angle = 2.2920 -E_dihed = 1.4148 E_impro = 0.0000 E_vdwl = 772.9700 -E_coul = 14744.3724 E_long = -19521.7812 Press = -3.0309 -Volume = 11146.2365 -SHAKE stats (type/ave/delta) on step 1225000 - 2 1.08992 2.28149e-06 - 4 0.944936 0 - 5 0.999931 8.10461e-06 - 6 109.47 0.000861011 ----------------- Step 1225000 ----- CPU = 4035.0031 (sec) ---------------- -TotEng = -3310.2750 KinEng = 632.8706 Temp = 292.1766 -PotEng = -3943.1456 E_bond = 0.5021 E_angle = 4.2250 -E_dihed = 0.4347 E_impro = 0.0000 E_vdwl = 709.6361 -E_coul = 14863.5973 E_long = -19521.5408 Press = -832.7902 -Volume = 11310.5194 -SHAKE stats (type/ave/delta) on step 1230000 - 2 1.09012 9.77114e-07 - 4 0.945101 0 - 5 1.00011 5.4716e-06 - 6 109.47 0.000506292 ----------------- Step 1230000 ----- CPU = 4051.8430 (sec) ---------------- -TotEng = -3448.3081 KinEng = 614.3877 Temp = 283.6436 -PotEng = -4062.6958 E_bond = 0.0962 E_angle = 2.9398 -E_dihed = 0.6297 E_impro = 0.0000 E_vdwl = 753.2477 -E_coul = 14704.5917 E_long = -19524.2008 Press = -540.8856 -Volume = 10904.4334 -SHAKE stats (type/ave/delta) on step 1235000 - 2 1.08987 4.4363e-08 - 4 0.944889 1.33227e-15 - 5 0.999883 3.51542e-06 - 6 109.47 0.00034192 ----------------- Step 1235000 ----- CPU = 4068.9623 (sec) ---------------- -TotEng = -3355.4063 KinEng = 626.7252 Temp = 289.3394 -PotEng = -3982.1316 E_bond = 0.8245 E_angle = 4.2592 -E_dihed = 0.4020 E_impro = 0.0000 E_vdwl = 723.4166 -E_coul = 14812.9143 E_long = -19523.9483 Press = -787.8209 -Volume = 11056.4205 -SHAKE stats (type/ave/delta) on step 1240000 - 2 1.09004 1.62134e-06 - 4 0.945038 0 - 5 1.00004 7.50698e-06 - 6 109.47 0.00065819 ----------------- Step 1240000 ----- CPU = 4086.3091 (sec) ---------------- -TotEng = -3404.5529 KinEng = 643.9167 Temp = 297.2762 -PotEng = -4048.4696 E_bond = 0.8233 E_angle = 1.5767 -E_dihed = 1.4224 E_impro = 0.0000 E_vdwl = 778.4402 -E_coul = 14692.2048 E_long = -19522.9370 Press = -368.7618 -Volume = 11076.6397 -SHAKE stats (type/ave/delta) on step 1245000 - 2 1.0901 1.18988e-06 - 4 0.945088 0 - 5 1.00009 7.06542e-06 - 6 109.47 0.000578272 ----------------- Step 1245000 ----- CPU = 4103.4942 (sec) ---------------- -TotEng = -3358.4374 KinEng = 668.4023 Temp = 308.5804 -PotEng = -4026.8397 E_bond = 0.0349 E_angle = 2.6226 -E_dihed = 2.0269 E_impro = 0.0000 E_vdwl = 779.7504 -E_coul = 14711.6407 E_long = -19522.9153 Press = 269.0784 -Volume = 11029.1468 -SHAKE stats (type/ave/delta) on step 1250000 - 2 1.09001 4.08812e-07 - 4 0.945013 0 - 5 1.00001 4.83964e-06 - 6 109.47 0.000627478 ----------------- Step 1250000 ----- CPU = 4121.2543 (sec) ---------------- -TotEng = -3396.9100 KinEng = 616.4603 Temp = 284.6005 -PotEng = -4013.3703 E_bond = 0.0871 E_angle = 3.2873 -E_dihed = 0.4459 E_impro = 0.0000 E_vdwl = 738.0644 -E_coul = 14769.3917 E_long = -19524.6467 Press = -462.7226 -Volume = 10954.1448 -SHAKE stats (type/ave/delta) on step 1255000 - 2 1.08996 3.18455e-06 - 4 0.944961 0 - 5 0.99996 7.76084e-06 - 6 109.47 0.000573823 ----------------- Step 1255000 ----- CPU = 4136.8277 (sec) ---------------- -TotEng = -3300.0040 KinEng = 681.8152 Temp = 314.7728 -PotEng = -3981.8192 E_bond = 0.1994 E_angle = 0.8537 -E_dihed = 0.3805 E_impro = 0.0000 E_vdwl = 735.6348 -E_coul = 14804.1021 E_long = -19522.9898 Press = 83.8927 -Volume = 10846.0186 -SHAKE stats (type/ave/delta) on step 1260000 - 2 1.0901 1.7297e-07 - 4 0.945084 0 - 5 1.00009 4.39922e-06 - 6 109.47 0.000440403 ----------------- Step 1260000 ----- CPU = 4152.3218 (sec) ---------------- -TotEng = -3366.5969 KinEng = 670.7657 Temp = 309.6716 -PotEng = -4037.3626 E_bond = 0.0650 E_angle = 2.5157 -E_dihed = 0.3666 E_impro = 0.0000 E_vdwl = 770.0267 -E_coul = 14713.4353 E_long = -19523.7719 Press = 17.2912 -Volume = 11025.0905 -SHAKE stats (type/ave/delta) on step 1265000 - 2 1.08988 4.30788e-07 - 4 0.944894 0 - 5 0.999889 4.31999e-06 - 6 109.47 0.000522542 ----------------- Step 1265000 ----- CPU = 4168.0846 (sec) ---------------- -TotEng = -3358.7946 KinEng = 646.7310 Temp = 298.5755 -PotEng = -4005.5255 E_bond = 0.5896 E_angle = 3.9604 -E_dihed = 0.3155 E_impro = 0.0000 E_vdwl = 766.8548 -E_coul = 14748.3282 E_long = -19525.5741 Press = 31.0163 -Volume = 11191.9174 -SHAKE stats (type/ave/delta) on step 1270000 - 2 1.09008 1.05021e-06 - 4 0.945072 0 - 5 1.00008 4.92497e-06 - 6 109.47 0.000512309 ----------------- Step 1270000 ----- CPU = 4183.7462 (sec) ---------------- -TotEng = -3404.8662 KinEng = 603.2607 Temp = 278.5066 -PotEng = -4008.1269 E_bond = 1.3177 E_angle = 3.2413 -E_dihed = 0.1091 E_impro = 0.0000 E_vdwl = 713.3396 -E_coul = 14798.3596 E_long = -19524.4943 Press = -762.6219 -Volume = 10817.6026 -SHAKE stats (type/ave/delta) on step 1275000 - 2 1.0901 4.18774e-07 - 4 0.945088 0 - 5 1.00009 4.20178e-06 - 6 109.47 0.000405846 ----------------- Step 1275000 ----- CPU = 4199.0309 (sec) ---------------- -TotEng = -3349.5121 KinEng = 671.5350 Temp = 310.0267 -PotEng = -4021.0471 E_bond = 0.0409 E_angle = 2.7198 -E_dihed = 1.0659 E_impro = 0.0000 E_vdwl = 722.2452 -E_coul = 14777.3812 E_long = -19524.5001 Press = -782.5402 -Volume = 10970.1084 -SHAKE stats (type/ave/delta) on step 1280000 - 2 1.09002 1.92913e-07 - 4 0.945013 0 - 5 1.00001 6.00802e-06 - 6 109.47 0.000487247 ----------------- Step 1280000 ----- CPU = 4216.0014 (sec) ---------------- -TotEng = -3370.9088 KinEng = 636.7982 Temp = 293.9898 -PotEng = -4007.7070 E_bond = 0.2342 E_angle = 1.8030 -E_dihed = 1.3353 E_impro = 0.0000 E_vdwl = 769.9800 -E_coul = 14742.1660 E_long = -19523.2256 Press = 39.5798 -Volume = 11071.8725 -SHAKE stats (type/ave/delta) on step 1285000 - 2 1.08999 8.68274e-07 - 4 0.94499 0 - 5 0.99999 6.60066e-06 - 6 109.47 0.000492576 ----------------- Step 1285000 ----- CPU = 4232.7235 (sec) ---------------- -TotEng = -3372.3959 KinEng = 601.3654 Temp = 277.6316 -PotEng = -3973.7613 E_bond = 0.4417 E_angle = 3.0061 -E_dihed = 1.3510 E_impro = 0.0000 E_vdwl = 747.5010 -E_coul = 14800.6466 E_long = -19526.7078 Press = 37.8027 -Volume = 10898.9260 -SHAKE stats (type/ave/delta) on step 1290000 - 2 1.09008 1.29895e-06 - 4 0.945066 0 - 5 1.00007 9.17541e-06 - 6 109.47 0.000679462 ----------------- Step 1290000 ----- CPU = 4249.8319 (sec) ---------------- -TotEng = -3401.3438 KinEng = 652.9587 Temp = 301.4506 -PotEng = -4054.3025 E_bond = 0.2086 E_angle = 1.0594 -E_dihed = 1.4038 E_impro = 0.0000 E_vdwl = 839.6515 -E_coul = 14624.9719 E_long = -19521.5977 Press = 1193.6775 -Volume = 11030.3710 -SHAKE stats (type/ave/delta) on step 1295000 - 2 1.0899 2.19594e-06 - 4 0.944914 0 - 5 0.999909 6.34776e-06 - 6 109.47 0.00057944 ----------------- Step 1295000 ----- CPU = 4267.6532 (sec) ---------------- -TotEng = -3409.5114 KinEng = 631.5804 Temp = 291.5809 -PotEng = -4041.0918 E_bond = 0.0983 E_angle = 2.4228 -E_dihed = 0.6114 E_impro = 0.0000 E_vdwl = 821.8726 -E_coul = 14657.7191 E_long = -19523.8161 Press = 677.7524 -Volume = 11161.5110 -SHAKE stats (type/ave/delta) on step 1300000 - 2 1.08987 2.92274e-08 - 4 0.944886 0 - 5 0.999881 3.59305e-06 - 6 109.47 0.000388752 ----------------- Step 1300000 ----- CPU = 4284.6350 (sec) ---------------- -TotEng = -3388.2119 KinEng = 663.7957 Temp = 306.4537 -PotEng = -4052.0077 E_bond = 0.7724 E_angle = 1.8747 -E_dihed = 0.1514 E_impro = 0.0000 E_vdwl = 702.5228 -E_coul = 14768.8225 E_long = -19526.1515 Press = -1495.3392 -Volume = 11105.7317 -SHAKE stats (type/ave/delta) on step 1305000 - 2 1.09004 1.44458e-06 - 4 0.945035 0 - 5 1.00004 9.11316e-06 - 6 109.47 0.000956039 ----------------- Step 1305000 ----- CPU = 4301.3976 (sec) ---------------- -TotEng = -3374.2736 KinEng = 677.4380 Temp = 312.7519 -PotEng = -4051.7115 E_bond = 0.0053 E_angle = 3.1638 -E_dihed = 0.0552 E_impro = 0.0000 E_vdwl = 825.0973 -E_coul = 14646.0044 E_long = -19526.0375 Press = 1263.3179 -Volume = 10840.2249 -SHAKE stats (type/ave/delta) on step 1310000 - 2 1.09 7.58293e-07 - 4 0.945002 0 - 5 1 6.791e-06 - 6 109.47 0.000593519 ----------------- Step 1310000 ----- CPU = 4318.2439 (sec) ---------------- -TotEng = -3358.5108 KinEng = 645.3641 Temp = 297.9444 -PotEng = -4003.8749 E_bond = 0.2219 E_angle = 3.2818 -E_dihed = 0.5688 E_impro = 0.0000 E_vdwl = 797.3032 -E_coul = 14718.4346 E_long = -19523.6851 Press = 1142.1313 -Volume = 10805.3630 -SHAKE stats (type/ave/delta) on step 1315000 - 2 1.09016 8.899e-08 - 4 0.945135 0 - 5 1.00014 4.84576e-06 - 6 109.47 0.000392312 ----------------- Step 1315000 ----- CPU = 4335.4389 (sec) ---------------- -TotEng = -3389.0775 KinEng = 655.0895 Temp = 302.4343 -PotEng = -4044.1670 E_bond = 0.0556 E_angle = 3.2950 -E_dihed = 1.3327 E_impro = 0.0000 E_vdwl = 785.9210 -E_coul = 14689.7059 E_long = -19524.4772 Press = 202.7210 -Volume = 10894.5020 -SHAKE stats (type/ave/delta) on step 1320000 - 2 1.09 1.97156e-07 - 4 0.945004 0 - 5 1.00001 4.33459e-06 - 6 109.47 0.00035969 ----------------- Step 1320000 ----- CPU = 4352.2988 (sec) ---------------- -TotEng = -3396.5958 KinEng = 628.2032 Temp = 290.0218 -PotEng = -4024.7991 E_bond = 0.0122 E_angle = 1.2455 -E_dihed = 0.1500 E_impro = 0.0000 E_vdwl = 774.2510 -E_coul = 14723.3027 E_long = -19523.7605 Press = -62.1255 -Volume = 10956.6996 -SHAKE stats (type/ave/delta) on step 1325000 - 2 1.08992 3.81649e-07 - 4 0.944934 0 - 5 0.999931 3.95944e-06 - 6 109.47 0.000436194 ----------------- Step 1325000 ----- CPU = 4369.3781 (sec) ---------------- -TotEng = -3409.8751 KinEng = 643.9679 Temp = 297.2998 -PotEng = -4053.8430 E_bond = 0.0654 E_angle = 3.4542 -E_dihed = 1.1140 E_impro = 0.0000 E_vdwl = 798.6754 -E_coul = 14667.4979 E_long = -19524.6498 Press = 600.3952 -Volume = 10828.6717 -SHAKE stats (type/ave/delta) on step 1330000 - 2 1.08987 3.09042e-07 - 4 0.944888 0 - 5 0.999882 5.49447e-06 - 6 109.47 0.000438491 ----------------- Step 1330000 ----- CPU = 4386.4793 (sec) ---------------- -TotEng = -3394.9435 KinEng = 648.6166 Temp = 299.4460 -PotEng = -4043.5601 E_bond = 0.2427 E_angle = 3.8453 -E_dihed = 0.3357 E_impro = 0.0000 E_vdwl = 773.1061 -E_coul = 14704.2935 E_long = -19525.3834 Press = 26.1081 -Volume = 11010.8100 -SHAKE stats (type/ave/delta) on step 1335000 - 2 1.08997 4.35631e-07 - 4 0.944975 0 - 5 0.999975 8.87548e-06 - 6 109.47 0.000752162 ----------------- Step 1335000 ----- CPU = 4403.3766 (sec) ---------------- -TotEng = -3385.1159 KinEng = 662.5788 Temp = 305.8919 -PotEng = -4047.6947 E_bond = 0.0249 E_angle = 1.3358 -E_dihed = 0.1530 E_impro = 0.0000 E_vdwl = 818.4754 -E_coul = 14657.9894 E_long = -19525.6732 Press = 678.5986 -Volume = 11107.9052 -SHAKE stats (type/ave/delta) on step 1340000 - 2 1.09005 3.75217e-07 - 4 0.94504 0 - 5 1.00004 6.70945e-06 - 6 109.47 0.000497285 ----------------- Step 1340000 ----- CPU = 4420.1732 (sec) ---------------- -TotEng = -3373.1718 KinEng = 625.0280 Temp = 288.5559 -PotEng = -3998.1998 E_bond = 0.2068 E_angle = 2.6163 -E_dihed = 0.9711 E_impro = 0.0000 E_vdwl = 732.2858 -E_coul = 14788.5478 E_long = -19522.8277 Press = -781.7386 -Volume = 11092.8430 -SHAKE stats (type/ave/delta) on step 1345000 - 2 1.08994 2.14471e-06 - 4 0.944951 0 - 5 0.99995 1.18852e-05 - 6 109.47 0.000903288 ----------------- Step 1345000 ----- CPU = 4437.1878 (sec) ---------------- -TotEng = -3392.4963 KinEng = 659.8885 Temp = 304.6499 -PotEng = -4052.3848 E_bond = 0.2884 E_angle = 1.7768 -E_dihed = 1.1153 E_impro = 0.0000 E_vdwl = 760.4937 -E_coul = 14708.8691 E_long = -19524.9281 Press = 6.1259 -Volume = 10874.9385 -SHAKE stats (type/ave/delta) on step 1350000 - 2 1.09006 2.14158e-07 - 4 0.945051 0 - 5 1.00006 5.47193e-06 - 6 109.47 0.00048341 ----------------- Step 1350000 ----- CPU = 4454.3939 (sec) ---------------- -TotEng = -3324.3880 KinEng = 676.6744 Temp = 312.3994 -PotEng = -4001.0625 E_bond = 0.3416 E_angle = 3.2621 -E_dihed = 2.0130 E_impro = 0.0000 E_vdwl = 766.6475 -E_coul = 14752.0150 E_long = -19525.3418 Press = 354.7391 -Volume = 10986.8841 -SHAKE stats (type/ave/delta) on step 1355000 - 2 1.09004 5.07508e-07 - 4 0.945033 0 - 5 1.00004 6.68179e-06 - 6 109.47 0.000505901 ----------------- Step 1355000 ----- CPU = 4471.3279 (sec) ---------------- -TotEng = -3425.7828 KinEng = 640.4597 Temp = 295.6802 -PotEng = -4066.2424 E_bond = 0.3771 E_angle = 4.7012 -E_dihed = 0.9286 E_impro = 0.0000 E_vdwl = 784.4393 -E_coul = 14668.4489 E_long = -19525.1375 Press = 60.9959 -Volume = 10914.4476 -SHAKE stats (type/ave/delta) on step 1360000 - 2 1.09005 3.72105e-07 - 4 0.945045 1.55431e-15 - 5 1.00005 4.30472e-06 - 6 109.47 0.000471234 ----------------- Step 1360000 ----- CPU = 4488.5542 (sec) ---------------- -TotEng = -3375.1432 KinEng = 624.2282 Temp = 288.1866 -PotEng = -3999.3714 E_bond = 0.4632 E_angle = 2.4394 -E_dihed = 0.8092 E_impro = 0.0000 E_vdwl = 758.1828 -E_coul = 14762.4586 E_long = -19523.7246 Press = 220.0010 -Volume = 10840.4386 -SHAKE stats (type/ave/delta) on step 1365000 - 2 1.08991 2.48592e-08 - 4 0.944923 0 - 5 0.999919 3.76875e-06 - 6 109.47 0.000368054 ----------------- Step 1365000 ----- CPU = 4505.4586 (sec) ---------------- -TotEng = -3390.0966 KinEng = 638.4445 Temp = 294.7499 -PotEng = -4028.5411 E_bond = 0.2335 E_angle = 2.8228 -E_dihed = 0.2555 E_impro = 0.0000 E_vdwl = 721.5508 -E_coul = 14769.2887 E_long = -19522.6922 Press = -1251.4196 -Volume = 11165.7429 -SHAKE stats (type/ave/delta) on step 1370000 - 2 1.09001 3.39557e-06 - 4 0.945007 0 - 5 1.00001 1.17028e-05 - 6 109.47 0.00117554 ----------------- Step 1370000 ----- CPU = 4522.0011 (sec) ---------------- -TotEng = -3420.6295 KinEng = 642.6974 Temp = 296.7133 -PotEng = -4063.3269 E_bond = 0.6258 E_angle = 2.4262 -E_dihed = 0.7189 E_impro = 0.0000 E_vdwl = 787.6060 -E_coul = 14670.7554 E_long = -19525.4592 Press = -220.2636 -Volume = 10956.9468 -SHAKE stats (type/ave/delta) on step 1375000 - 2 1.08991 3.25416e-06 - 4 0.94492 0 - 5 0.999916 1.20094e-05 - 6 109.47 0.00102788 ----------------- Step 1375000 ----- CPU = 4539.2244 (sec) ---------------- -TotEng = -3400.3885 KinEng = 644.8817 Temp = 297.7217 -PotEng = -4045.2703 E_bond = 0.4451 E_angle = 1.3267 -E_dihed = 0.4456 E_impro = 0.0000 E_vdwl = 779.3241 -E_coul = 14699.0513 E_long = -19525.8630 Press = 301.3961 -Volume = 10749.7449 -SHAKE stats (type/ave/delta) on step 1380000 - 2 1.09 1.64445e-06 - 4 0.944998 0 - 5 0.999999 1.20416e-05 - 6 109.47 0.000889876 ----------------- Step 1380000 ----- CPU = 4554.8411 (sec) ---------------- -TotEng = -3360.1285 KinEng = 663.7787 Temp = 306.4459 -PotEng = -4023.9072 E_bond = 0.3058 E_angle = 3.4502 -E_dihed = 0.5401 E_impro = 0.0000 E_vdwl = 750.9643 -E_coul = 14747.8573 E_long = -19527.0251 Press = -237.7572 -Volume = 10899.9656 -SHAKE stats (type/ave/delta) on step 1385000 - 2 1.09005 3.27207e-07 - 4 0.945041 0 - 5 1.00004 3.92462e-06 - 6 109.47 0.000415633 ----------------- Step 1385000 ----- CPU = 4570.2335 (sec) ---------------- -TotEng = -3416.8812 KinEng = 602.8244 Temp = 278.3052 -PotEng = -4019.7055 E_bond = 1.6254 E_angle = 1.5316 -E_dihed = 0.0645 E_impro = 0.0000 E_vdwl = 831.3295 -E_coul = 14669.5776 E_long = -19523.8341 Press = 1094.1906 -Volume = 10962.7219 -SHAKE stats (type/ave/delta) on step 1390000 - 2 1.08986 5.80596e-07 - 4 0.94488 0 - 5 0.999875 7.85413e-06 - 6 109.47 0.000730982 ----------------- Step 1390000 ----- CPU = 4585.6471 (sec) ---------------- -TotEng = -3400.9652 KinEng = 639.4508 Temp = 295.2145 -PotEng = -4040.4160 E_bond = 1.2215 E_angle = 3.1093 -E_dihed = 0.3841 E_impro = 0.0000 E_vdwl = 762.7342 -E_coul = 14717.1042 E_long = -19524.9693 Press = 62.5977 -Volume = 10880.8133 -SHAKE stats (type/ave/delta) on step 1395000 - 2 1.08996 2.7506e-06 - 4 0.944966 0 - 5 0.999965 8.41156e-06 - 6 109.47 0.00094845 ----------------- Step 1395000 ----- CPU = 4601.1209 (sec) ---------------- -TotEng = -3325.4631 KinEng = 657.2473 Temp = 303.4305 -PotEng = -3982.7104 E_bond = 1.6928 E_angle = 3.5340 -E_dihed = 0.3853 E_impro = 0.0000 E_vdwl = 724.0868 -E_coul = 14812.2621 E_long = -19524.6715 Press = -474.9155 -Volume = 11013.1475 -SHAKE stats (type/ave/delta) on step 1400000 - 2 1.09001 5.2214e-06 - 4 0.945012 0 - 5 1.00001 1.04497e-05 - 6 109.47 0.00107383 ----------------- Step 1400000 ----- CPU = 4616.7880 (sec) ---------------- -TotEng = -3355.3051 KinEng = 633.0816 Temp = 292.2740 -PotEng = -3988.3867 E_bond = 1.2555 E_angle = 4.3261 -E_dihed = 0.3512 E_impro = 0.0000 E_vdwl = 726.6919 -E_coul = 14803.6033 E_long = -19524.6148 Press = -612.5750 -Volume = 11106.4078 -SHAKE stats (type/ave/delta) on step 1405000 - 2 1.09008 1.11108e-06 - 4 0.945073 0 - 5 1.00008 4.61028e-06 - 6 109.47 0.00049374 ----------------- Step 1405000 ----- CPU = 4633.4717 (sec) ---------------- -TotEng = -3422.5056 KinEng = 643.9113 Temp = 297.2737 -PotEng = -4066.4170 E_bond = 0.1601 E_angle = 3.4045 -E_dihed = 0.1044 E_impro = 0.0000 E_vdwl = 736.4199 -E_coul = 14718.8020 E_long = -19525.3079 Press = -854.2788 -Volume = 10939.7927 -SHAKE stats (type/ave/delta) on step 1410000 - 2 1.09002 1.23548e-06 - 4 0.945019 0 - 5 1.00002 1.26958e-05 - 6 109.47 0.0010397 ----------------- Step 1410000 ----- CPU = 4650.3354 (sec) ---------------- -TotEng = -3378.0358 KinEng = 648.1587 Temp = 299.2346 -PotEng = -4026.1945 E_bond = 0.2518 E_angle = 2.6359 -E_dihed = 0.4034 E_impro = 0.0000 E_vdwl = 761.3072 -E_coul = 14732.4942 E_long = -19523.2871 Press = -58.7040 -Volume = 11074.1753 -SHAKE stats (type/ave/delta) on step 1415000 - 2 1.09001 1.0039e-07 - 4 0.945012 0 - 5 1.00001 3.46393e-06 - 6 109.47 0.000358513 ----------------- Step 1415000 ----- CPU = 4667.3577 (sec) ---------------- -TotEng = -3333.4819 KinEng = 646.8765 Temp = 298.6427 -PotEng = -3980.3585 E_bond = 0.5555 E_angle = 5.2926 -E_dihed = 0.2285 E_impro = 0.0000 E_vdwl = 715.5711 -E_coul = 14822.6289 E_long = -19524.6350 Press = -538.5154 -Volume = 11019.4324 -SHAKE stats (type/ave/delta) on step 1420000 - 2 1.08997 7.05015e-07 - 4 0.944972 0 - 5 0.999973 6.21325e-06 - 6 109.47 0.000660283 ----------------- Step 1420000 ----- CPU = 4684.3430 (sec) ---------------- -TotEng = -3358.3918 KinEng = 659.5778 Temp = 304.5065 -PotEng = -4017.9696 E_bond = 0.2407 E_angle = 2.5964 -E_dihed = 1.1375 E_impro = 0.0000 E_vdwl = 782.2809 -E_coul = 14720.6495 E_long = -19524.8746 Press = 272.4834 -Volume = 11037.5752 -SHAKE stats (type/ave/delta) on step 1425000 - 2 1.08995 6.38143e-07 - 4 0.944958 0 - 5 0.999956 5.00387e-06 - 6 109.47 0.000499962 ----------------- Step 1425000 ----- CPU = 4701.5053 (sec) ---------------- -TotEng = -3406.0673 KinEng = 645.6609 Temp = 298.0815 -PotEng = -4051.7282 E_bond = 0.5005 E_angle = 2.9465 -E_dihed = 0.4885 E_impro = 0.0000 E_vdwl = 729.5201 -E_coul = 14743.1067 E_long = -19528.2907 Press = -766.9328 -Volume = 10991.5170 -SHAKE stats (type/ave/delta) on step 1430000 - 2 1.08987 7.59711e-07 - 4 0.944884 0 - 5 0.999878 4.12993e-06 - 6 109.47 0.000463537 ----------------- Step 1430000 ----- CPU = 4718.5920 (sec) ---------------- -TotEng = -3351.8676 KinEng = 638.8127 Temp = 294.9199 -PotEng = -3990.6803 E_bond = 0.9694 E_angle = 3.9983 -E_dihed = 0.2716 E_impro = 0.0000 E_vdwl = 781.0625 -E_coul = 14748.5703 E_long = -19525.5524 Press = 297.6394 -Volume = 10970.7291 -SHAKE stats (type/ave/delta) on step 1435000 - 2 1.0901 1.17232e-06 - 4 0.945089 0 - 5 1.00009 1.34612e-05 - 6 109.47 0.00080659 ----------------- Step 1435000 ----- CPU = 4735.5035 (sec) ---------------- -TotEng = -3343.9711 KinEng = 654.7056 Temp = 302.2571 -PotEng = -3998.6767 E_bond = 1.0140 E_angle = 2.6343 -E_dihed = 0.1458 E_impro = 0.0000 E_vdwl = 749.6446 -E_coul = 14770.7628 E_long = -19522.8781 Press = 43.9784 -Volume = 10848.3888 -SHAKE stats (type/ave/delta) on step 1440000 - 2 1.08982 1.6854e-07 - 4 0.94484 0 - 5 0.999832 3.832e-06 - 6 109.47 0.000392185 ----------------- Step 1440000 ----- CPU = 4751.9818 (sec) ---------------- -TotEng = -3356.4094 KinEng = 639.3754 Temp = 295.1796 -PotEng = -3995.7848 E_bond = 0.1284 E_angle = 3.5266 -E_dihed = 0.5434 E_impro = 0.0000 E_vdwl = 732.4788 -E_coul = 14791.4299 E_long = -19523.8918 Press = -153.4761 -Volume = 10789.1322 -SHAKE stats (type/ave/delta) on step 1445000 - 2 1.08994 3.70833e-07 - 4 0.944946 0 - 5 0.999943 7.09523e-06 - 6 109.47 0.000526918 ----------------- Step 1445000 ----- CPU = 4768.2774 (sec) ---------------- -TotEng = -3367.0791 KinEng = 648.3472 Temp = 299.3216 -PotEng = -4015.4263 E_bond = 0.6333 E_angle = 3.2564 -E_dihed = 1.3244 E_impro = 0.0000 E_vdwl = 722.2539 -E_coul = 14779.4334 E_long = -19522.3278 Press = -876.1929 -Volume = 11113.4120 -SHAKE stats (type/ave/delta) on step 1450000 - 2 1.08996 1.60063e-06 - 4 0.944962 0 - 5 0.99996 7.41796e-06 - 6 109.47 0.000838327 ----------------- Step 1450000 ----- CPU = 4784.7944 (sec) ---------------- -TotEng = -3370.6409 KinEng = 643.4919 Temp = 297.0801 -PotEng = -4014.1328 E_bond = 0.0895 E_angle = 3.0994 -E_dihed = 0.1034 E_impro = 0.0000 E_vdwl = 729.4593 -E_coul = 14774.6392 E_long = -19521.5235 Press = -534.9700 -Volume = 10963.6543 -SHAKE stats (type/ave/delta) on step 1455000 - 2 1.09003 6.07673e-07 - 4 0.945022 0 - 5 1.00002 4.25384e-06 - 6 109.47 0.000435197 ----------------- Step 1455000 ----- CPU = 4800.9907 (sec) ---------------- -TotEng = -3394.6525 KinEng = 621.7449 Temp = 287.0402 -PotEng = -4016.3974 E_bond = 0.0068 E_angle = 5.1685 -E_dihed = 0.5590 E_impro = 0.0000 E_vdwl = 732.1989 -E_coul = 14768.1469 E_long = -19522.4774 Press = -478.4633 -Volume = 10765.8624 -SHAKE stats (type/ave/delta) on step 1460000 - 2 1.09007 8.1327e-07 - 4 0.945058 0 - 5 1.00006 7.61415e-06 - 6 109.47 0.000721817 ----------------- Step 1460000 ----- CPU = 4817.6745 (sec) ---------------- -TotEng = -3322.4101 KinEng = 649.3925 Temp = 299.8042 -PotEng = -3971.8026 E_bond = 1.4254 E_angle = 3.5418 -E_dihed = 2.6750 E_impro = 0.0000 E_vdwl = 770.3438 -E_coul = 14773.3526 E_long = -19523.1412 Press = 170.8126 -Volume = 11005.0495 -SHAKE stats (type/ave/delta) on step 1465000 - 2 1.08992 2.04409e-06 - 4 0.944927 0 - 5 0.999923 7.86999e-06 - 6 109.47 0.000684125 ----------------- Step 1465000 ----- CPU = 4834.2976 (sec) ---------------- -TotEng = -3383.6505 KinEng = 651.3009 Temp = 300.6853 -PotEng = -4034.9514 E_bond = 1.1030 E_angle = 2.6562 -E_dihed = 0.5246 E_impro = 0.0000 E_vdwl = 779.2603 -E_coul = 14707.3314 E_long = -19525.8269 Press = -401.1807 -Volume = 11350.9546 -SHAKE stats (type/ave/delta) on step 1470000 - 2 1.09004 6.57081e-06 - 4 0.94504 0 - 5 1.00004 1.06818e-05 - 6 109.47 0.00106398 ----------------- Step 1470000 ----- CPU = 4851.5868 (sec) ---------------- -TotEng = -3409.3201 KinEng = 641.9119 Temp = 296.3506 -PotEng = -4051.2320 E_bond = 0.3859 E_angle = 3.3893 -E_dihed = 1.1550 E_impro = 0.0000 E_vdwl = 891.3808 -E_coul = 14577.0992 E_long = -19524.6421 Press = 2251.9562 -Volume = 10886.4966 -SHAKE stats (type/ave/delta) on step 1475000 - 2 1.09007 5.28975e-07 - 4 0.94506 0 - 5 1.00006 4.6822e-06 - 6 109.47 0.000421643 ----------------- Step 1475000 ----- CPU = 4868.4036 (sec) ---------------- -TotEng = -3417.9800 KinEng = 664.4582 Temp = 306.7596 -PotEng = -4082.4383 E_bond = 0.2469 E_angle = 3.4858 -E_dihed = 0.7325 E_impro = 0.0000 E_vdwl = 840.8882 -E_coul = 14596.3463 E_long = -19524.1380 Press = 1110.7463 -Volume = 10917.1388 -SHAKE stats (type/ave/delta) on step 1480000 - 2 1.0899 1.90139e-06 - 4 0.944909 0 - 5 0.999905 6.85708e-06 - 6 109.47 0.000838556 ----------------- Step 1480000 ----- CPU = 4885.7557 (sec) ---------------- -TotEng = -3328.3104 KinEng = 645.4105 Temp = 297.9658 -PotEng = -3973.7209 E_bond = 0.2146 E_angle = 3.2115 -E_dihed = 0.5849 E_impro = 0.0000 E_vdwl = 742.5106 -E_coul = 14804.8241 E_long = -19525.0667 Press = -328.8295 -Volume = 11122.1281 -SHAKE stats (type/ave/delta) on step 1485000 - 2 1.09003 5.67258e-07 - 4 0.945027 0 - 5 1.00003 4.49688e-06 - 6 109.47 0.000532913 ----------------- Step 1485000 ----- CPU = 4902.7240 (sec) ---------------- -TotEng = -3358.6464 KinEng = 629.9149 Temp = 290.8120 -PotEng = -3988.5613 E_bond = 1.3622 E_angle = 2.1331 -E_dihed = 0.8202 E_impro = 0.0000 E_vdwl = 774.3207 -E_coul = 14755.3133 E_long = -19522.5108 Press = 184.2674 -Volume = 11081.4422 -SHAKE stats (type/ave/delta) on step 1490000 - 2 1.08996 2.14808e-07 - 4 0.944967 0 - 5 0.999965 4.85675e-06 - 6 109.47 0.000388127 ----------------- Step 1490000 ----- CPU = 4919.4269 (sec) ---------------- -TotEng = -3398.9504 KinEng = 628.7239 Temp = 290.2622 -PotEng = -4027.6743 E_bond = 0.2037 E_angle = 2.8282 -E_dihed = 0.5355 E_impro = 0.0000 E_vdwl = 809.1112 -E_coul = 14684.4880 E_long = -19524.8409 Press = 873.4826 -Volume = 10840.9518 -SHAKE stats (type/ave/delta) on step 1495000 - 2 1.08996 3.77026e-06 - 4 0.944967 0 - 5 0.999965 1.0221e-05 - 6 109.47 0.000772567 ----------------- Step 1495000 ----- CPU = 4936.0236 (sec) ---------------- -TotEng = -3384.3494 KinEng = 645.1340 Temp = 297.8382 -PotEng = -4029.4834 E_bond = 0.1352 E_angle = 2.6831 -E_dihed = 1.4816 E_impro = 0.0000 E_vdwl = 791.6757 -E_coul = 14696.6109 E_long = -19522.0698 Press = 854.4324 -Volume = 10806.8129 -SHAKE stats (type/ave/delta) on step 1500000 - 2 1.09001 7.17839e-07 - 4 0.945011 0 - 5 1.00001 5.23802e-06 - 6 109.47 0.000464499 ----------------- Step 1500000 ----- CPU = 4952.9072 (sec) ---------------- -TotEng = -3354.9389 KinEng = 653.9768 Temp = 301.9206 -PotEng = -4008.9157 E_bond = 0.1131 E_angle = 2.3140 -E_dihed = 0.5214 E_impro = 0.0000 E_vdwl = 738.7784 -E_coul = 14774.4640 E_long = -19525.1066 Press = -605.0313 -Volume = 10986.4398 -SHAKE stats (type/ave/delta) on step 1505000 - 2 1.08989 6.13691e-07 - 4 0.944903 0 - 5 0.999898 5.42653e-06 - 6 109.47 0.000486626 ----------------- Step 1505000 ----- CPU = 4969.0779 (sec) ---------------- -TotEng = -3376.4626 KinEng = 661.3113 Temp = 305.3067 -PotEng = -4037.7738 E_bond = 0.0926 E_angle = 4.9349 -E_dihed = 0.1225 E_impro = 0.0000 E_vdwl = 791.9490 -E_coul = 14686.9486 E_long = -19521.8215 Press = 415.0097 -Volume = 10931.1483 -SHAKE stats (type/ave/delta) on step 1510000 - 2 1.09005 2.41174e-06 - 4 0.94504 0 - 5 1.00004 6.30675e-06 - 6 109.47 0.000525542 ----------------- Step 1510000 ----- CPU = 4984.7267 (sec) ---------------- -TotEng = -3320.7255 KinEng = 684.8487 Temp = 316.1732 -PotEng = -4005.5743 E_bond = 1.0861 E_angle = 1.9223 -E_dihed = 0.2186 E_impro = 0.0000 E_vdwl = 749.3604 -E_coul = 14764.6445 E_long = -19522.8061 Press = -82.9078 -Volume = 11038.7165 -SHAKE stats (type/ave/delta) on step 1515000 - 2 1.09005 1.38196e-06 - 4 0.945039 0 - 5 1.00004 7.77411e-06 - 6 109.47 0.000540192 ----------------- Step 1515000 ----- CPU = 5000.3694 (sec) ---------------- -TotEng = -3402.3280 KinEng = 651.6939 Temp = 300.8667 -PotEng = -4054.0219 E_bond = 0.2350 E_angle = 1.5727 -E_dihed = 0.6144 E_impro = 0.0000 E_vdwl = 788.5099 -E_coul = 14679.8745 E_long = -19524.8283 Press = 124.0795 -Volume = 10954.2189 -SHAKE stats (type/ave/delta) on step 1520000 - 2 1.08997 5.66371e-07 - 4 0.944977 0 - 5 0.999977 4.66791e-06 - 6 109.47 0.000370612 ----------------- Step 1520000 ----- CPU = 5015.6747 (sec) ---------------- -TotEng = -3401.7087 KinEng = 645.0606 Temp = 297.8043 -PotEng = -4046.7693 E_bond = 0.3374 E_angle = 2.8250 -E_dihed = 1.8324 E_impro = 0.0000 E_vdwl = 795.0103 -E_coul = 14678.0168 E_long = -19524.7912 Press = 336.6639 -Volume = 10869.9169 -SHAKE stats (type/ave/delta) on step 1525000 - 2 1.09003 1.26308e-06 - 4 0.945024 0 - 5 1.00003 5.18518e-06 - 6 109.47 0.000540009 ----------------- Step 1525000 ----- CPU = 5031.3215 (sec) ---------------- -TotEng = -3421.8516 KinEng = 654.2415 Temp = 302.0428 -PotEng = -4076.0930 E_bond = 0.0209 E_angle = 4.0290 -E_dihed = 0.4488 E_impro = 0.0000 E_vdwl = 755.7335 -E_coul = 14688.8657 E_long = -19525.1910 Press = -495.9556 -Volume = 10961.4870 -SHAKE stats (type/ave/delta) on step 1530000 - 2 1.09007 9.72533e-07 - 4 0.945057 0 - 5 1.00006 4.77516e-06 - 6 109.47 0.000382315 ----------------- Step 1530000 ----- CPU = 5047.7513 (sec) ---------------- -TotEng = -3376.6633 KinEng = 629.6397 Temp = 290.6849 -PotEng = -4006.3030 E_bond = 0.0515 E_angle = 5.0323 -E_dihed = 0.3560 E_impro = 0.0000 E_vdwl = 707.4266 -E_coul = 14806.1543 E_long = -19525.3237 Press = -1186.0165 -Volume = 11026.4307 -SHAKE stats (type/ave/delta) on step 1535000 - 2 1.09002 1.25252e-06 - 4 0.945013 0 - 5 1.00001 7.85404e-06 - 6 109.47 0.00057546 ----------------- Step 1535000 ----- CPU = 5064.3180 (sec) ---------------- -TotEng = -3351.5775 KinEng = 644.1015 Temp = 297.3615 -PotEng = -3995.6790 E_bond = 1.6708 E_angle = 4.2816 -E_dihed = 0.4525 E_impro = 0.0000 E_vdwl = 763.4264 -E_coul = 14758.6350 E_long = -19524.1454 Press = 118.9556 -Volume = 10936.6528 -SHAKE stats (type/ave/delta) on step 1540000 - 2 1.09002 4.15956e-06 - 4 0.945018 0 - 5 1.00002 1.40853e-05 - 6 109.47 0.00109654 ----------------- Step 1540000 ----- CPU = 5081.7904 (sec) ---------------- -TotEng = -3362.9998 KinEng = 647.7585 Temp = 299.0498 -PotEng = -4010.7583 E_bond = 1.3513 E_angle = 4.8792 -E_dihed = 0.1237 E_impro = 0.0000 E_vdwl = 734.0644 -E_coul = 14774.5022 E_long = -19525.6790 Press = -702.2453 -Volume = 11021.0540 -SHAKE stats (type/ave/delta) on step 1545000 - 2 1.09006 8.32345e-07 - 4 0.945049 0 - 5 1.00005 9.0999e-06 - 6 109.47 0.000720017 ----------------- Step 1545000 ----- CPU = 5098.4993 (sec) ---------------- -TotEng = -3358.7932 KinEng = 642.7904 Temp = 296.7562 -PotEng = -4001.5836 E_bond = 0.1292 E_angle = 3.7927 -E_dihed = 1.1797 E_impro = 0.0000 E_vdwl = 747.0911 -E_coul = 14770.9703 E_long = -19524.7466 Press = -329.3249 -Volume = 11005.0271 -SHAKE stats (type/ave/delta) on step 1550000 - 2 1.08997 1.46462e-06 - 4 0.944978 0 - 5 0.999977 6.4033e-06 - 6 109.47 0.00048735 ----------------- Step 1550000 ----- CPU = 5115.0152 (sec) ---------------- -TotEng = -3390.3277 KinEng = 642.5095 Temp = 296.6265 -PotEng = -4032.8372 E_bond = 1.2013 E_angle = 4.8178 -E_dihed = 0.2874 E_impro = 0.0000 E_vdwl = 761.1726 -E_coul = 14722.8741 E_long = -19523.1905 Press = -507.4685 -Volume = 11036.6356 -SHAKE stats (type/ave/delta) on step 1555000 - 2 1.09006 1.78344e-06 - 4 0.945055 0 - 5 1.00006 4.25633e-06 - 6 109.47 0.00043191 ----------------- Step 1555000 ----- CPU = 5131.4026 (sec) ---------------- -TotEng = -3395.4467 KinEng = 621.3050 Temp = 286.8371 -PotEng = -4016.7516 E_bond = 0.9199 E_angle = 2.6828 -E_dihed = 1.2469 E_impro = 0.0000 E_vdwl = 742.6933 -E_coul = 14759.3219 E_long = -19523.6164 Press = -971.5174 -Volume = 11215.2933 -SHAKE stats (type/ave/delta) on step 1560000 - 2 1.08994 1.95625e-07 - 4 0.94495 0 - 5 0.999948 3.76449e-06 - 6 109.47 0.000373303 ----------------- Step 1560000 ----- CPU = 5148.1971 (sec) ---------------- -TotEng = -3327.2408 KinEng = 657.6504 Temp = 303.6166 -PotEng = -3984.8913 E_bond = 0.6571 E_angle = 3.1630 -E_dihed = 0.0604 E_impro = 0.0000 E_vdwl = 731.5552 -E_coul = 14801.2480 E_long = -19521.5750 Press = -336.8712 -Volume = 10893.1580 -SHAKE stats (type/ave/delta) on step 1565000 - 2 1.08992 1.02256e-06 - 4 0.944927 0 - 5 0.999924 6.46064e-06 - 6 109.47 0.000469483 ----------------- Step 1565000 ----- CPU = 5164.7072 (sec) ---------------- -TotEng = -3367.1144 KinEng = 636.5265 Temp = 293.8644 -PotEng = -4003.6409 E_bond = 0.3875 E_angle = 5.3327 -E_dihed = 0.3803 E_impro = 0.0000 E_vdwl = 742.9999 -E_coul = 14771.3037 E_long = -19524.0451 Press = -565.0110 -Volume = 11027.9969 -SHAKE stats (type/ave/delta) on step 1570000 - 2 1.09002 1.08166e-06 - 4 0.94502 0 - 5 1.00002 4.38946e-06 - 6 109.47 0.000485266 ----------------- Step 1570000 ----- CPU = 5181.3329 (sec) ---------------- -TotEng = -3410.5421 KinEng = 627.3087 Temp = 289.6088 -PotEng = -4037.8507 E_bond = 0.1267 E_angle = 4.8651 -E_dihed = 0.1034 E_impro = 0.0000 E_vdwl = 779.1905 -E_coul = 14702.9025 E_long = -19525.0390 Press = -139.6470 -Volume = 11128.1196 -SHAKE stats (type/ave/delta) on step 1575000 - 2 1.0899 3.86243e-06 - 4 0.944915 0 - 5 0.999911 1.28388e-05 - 6 109.47 0.00127571 ----------------- Step 1575000 ----- CPU = 5197.5813 (sec) ---------------- -TotEng = -3356.0114 KinEng = 657.2858 Temp = 303.4483 -PotEng = -4013.2972 E_bond = 0.9993 E_angle = 7.2813 -E_dihed = 0.4740 E_impro = 0.0000 E_vdwl = 771.8218 -E_coul = 14731.1985 E_long = -19525.0722 Press = 13.1923 -Volume = 10984.9691 -SHAKE stats (type/ave/delta) on step 1580000 - 2 1.09008 5.02859e-06 - 4 0.945067 0 - 5 1.00007 8.28088e-06 - 6 109.47 0.00089793 ----------------- Step 1580000 ----- CPU = 5213.9399 (sec) ---------------- -TotEng = -3374.9198 KinEng = 676.7103 Temp = 312.4160 -PotEng = -4051.6301 E_bond = 0.4261 E_angle = 3.0241 -E_dihed = 0.1661 E_impro = 0.0000 E_vdwl = 786.1752 -E_coul = 14682.1335 E_long = -19523.5551 Press = 428.2540 -Volume = 10844.2728 -SHAKE stats (type/ave/delta) on step 1585000 - 2 1.08997 6.91658e-07 - 4 0.944973 0 - 5 0.999972 4.60701e-06 - 6 109.47 0.00042018 ----------------- Step 1585000 ----- CPU = 5230.5022 (sec) ---------------- -TotEng = -3438.4227 KinEng = 604.1295 Temp = 278.9077 -PotEng = -4042.5523 E_bond = 0.7282 E_angle = 5.5581 -E_dihed = 0.3942 E_impro = 0.0000 E_vdwl = 783.2172 -E_coul = 14694.3293 E_long = -19526.7792 Press = 189.9635 -Volume = 11008.9009 -SHAKE stats (type/ave/delta) on step 1590000 - 2 1.09 1.26722e-06 - 4 0.944998 0 - 5 1 6.19527e-06 - 6 109.47 0.000535618 ----------------- Step 1590000 ----- CPU = 5247.0085 (sec) ---------------- -TotEng = -3354.7031 KinEng = 659.6526 Temp = 304.5410 -PotEng = -4014.3558 E_bond = 2.8379 E_angle = 2.2071 -E_dihed = 1.3174 E_impro = 0.0000 E_vdwl = 727.2415 -E_coul = 14773.8838 E_long = -19521.8435 Press = -947.4741 -Volume = 10922.5718 -SHAKE stats (type/ave/delta) on step 1595000 - 2 1.08995 3.42026e-06 - 4 0.944959 0 - 5 0.999958 1.1182e-05 - 6 109.47 0.000860275 ----------------- Step 1595000 ----- CPU = 5263.4504 (sec) ---------------- -TotEng = -3327.2330 KinEng = 658.7800 Temp = 304.1381 -PotEng = -3986.0130 E_bond = 0.7375 E_angle = 2.6507 -E_dihed = 0.8789 E_impro = 0.0000 E_vdwl = 823.8210 -E_coul = 14708.0463 E_long = -19522.1474 Press = 1457.8609 -Volume = 10945.2068 -SHAKE stats (type/ave/delta) on step 1600000 - 2 1.08991 1.8865e-06 - 4 0.94492 0 - 5 0.999915 6.50887e-06 - 6 109.47 0.00063513 ----------------- Step 1600000 ----- CPU = 5280.2739 (sec) ---------------- -TotEng = -3362.1059 KinEng = 673.2056 Temp = 310.7980 -PotEng = -4035.3115 E_bond = 0.1115 E_angle = 3.8411 -E_dihed = 0.1050 E_impro = 0.0000 E_vdwl = 794.3375 -E_coul = 14691.7779 E_long = -19525.4844 Press = 495.0824 -Volume = 10923.2005 -SHAKE stats (type/ave/delta) on step 1605000 - 2 1.09005 5.46794e-07 - 4 0.945043 0 - 5 1.00005 4.90595e-06 - 6 109.47 0.000388475 ----------------- Step 1605000 ----- CPU = 5296.2146 (sec) ---------------- -TotEng = -3406.6300 KinEng = 639.0330 Temp = 295.0215 -PotEng = -4045.6630 E_bond = 0.1907 E_angle = 4.5961 -E_dihed = 1.0320 E_impro = 0.0000 E_vdwl = 741.8368 -E_coul = 14733.1465 E_long = -19526.4650 Press = -529.2644 -Volume = 10882.1168 -SHAKE stats (type/ave/delta) on step 1610000 - 2 1.09005 3.72901e-06 - 4 0.945042 0 - 5 1.00005 1.15808e-05 - 6 109.47 0.000931188 ----------------- Step 1610000 ----- CPU = 5312.5971 (sec) ---------------- -TotEng = -3405.9099 KinEng = 616.4286 Temp = 284.5858 -PotEng = -4022.3385 E_bond = 0.3821 E_angle = 4.0264 -E_dihed = 1.6349 E_impro = 0.0000 E_vdwl = 791.8577 -E_coul = 14701.9812 E_long = -19522.2209 Press = 348.2936 -Volume = 10892.0781 -SHAKE stats (type/ave/delta) on step 1615000 - 2 1.09001 1.61704e-06 - 4 0.945007 0 - 5 1.00001 5.62452e-06 - 6 109.47 0.000568752 ----------------- Step 1615000 ----- CPU = 5329.3012 (sec) ---------------- -TotEng = -3401.2975 KinEng = 657.9103 Temp = 303.7366 -PotEng = -4059.2078 E_bond = 0.0741 E_angle = 4.5455 -E_dihed = 0.3989 E_impro = 0.0000 E_vdwl = 794.3534 -E_coul = 14666.3894 E_long = -19524.9692 Press = 571.2813 -Volume = 10740.1173 -SHAKE stats (type/ave/delta) on step 1620000 - 2 1.09 3.03691e-06 - 4 0.945002 0 - 5 1 1.26312e-05 - 6 109.47 0.00124639 ----------------- Step 1620000 ----- CPU = 5345.6026 (sec) ---------------- -TotEng = -3369.7575 KinEng = 695.7876 Temp = 321.2234 -PotEng = -4065.5451 E_bond = 1.7240 E_angle = 4.7917 -E_dihed = 0.2685 E_impro = 0.0000 E_vdwl = 752.0584 -E_coul = 14700.4363 E_long = -19524.8240 Press = -1060.8924 -Volume = 11093.0289 -SHAKE stats (type/ave/delta) on step 1625000 - 2 1.08985 4.99466e-06 - 4 0.944869 1.22125e-15 - 5 0.999862 1.45381e-05 - 6 109.47 0.000809203 ----------------- Step 1625000 ----- CPU = 5361.8823 (sec) ---------------- -TotEng = -3413.6027 KinEng = 626.7130 Temp = 289.3338 -PotEng = -4040.3158 E_bond = 0.2648 E_angle = 4.7642 -E_dihed = 0.3478 E_impro = 0.0000 E_vdwl = 744.7488 -E_coul = 14734.5030 E_long = -19524.9443 Press = -1012.4206 -Volume = 11181.7867 -SHAKE stats (type/ave/delta) on step 1630000 - 2 1.08994 1.68281e-06 - 4 0.944945 0 - 5 0.999942 7.1687e-06 - 6 109.47 0.000926689 ----------------- Step 1630000 ----- CPU = 5376.9809 (sec) ---------------- -TotEng = -3287.0658 KinEng = 685.0932 Temp = 316.2861 -PotEng = -3972.1590 E_bond = 0.1992 E_angle = 8.9252 -E_dihed = 0.7381 E_impro = 0.0000 E_vdwl = 802.6962 -E_coul = 14736.7765 E_long = -19521.4942 Press = 1482.5276 -Volume = 10690.8868 -SHAKE stats (type/ave/delta) on step 1635000 - 2 1.08998 2.88605e-06 - 4 0.944979 0 - 5 0.999978 4.5159e-06 - 6 109.47 0.000558727 ----------------- Step 1635000 ----- CPU = 5391.9530 (sec) ---------------- -TotEng = -3322.8791 KinEng = 671.9104 Temp = 310.2000 -PotEng = -3994.7894 E_bond = 0.3908 E_angle = 4.9589 -E_dihed = 0.4384 E_impro = 0.0000 E_vdwl = 712.1860 -E_coul = 14809.4508 E_long = -19522.2143 Press = -798.0595 -Volume = 10999.6759 -SHAKE stats (type/ave/delta) on step 1640000 - 2 1.09 5.77212e-07 - 4 0.944996 0 - 5 0.999997 5.22214e-06 - 6 109.47 0.000497304 ----------------- Step 1640000 ----- CPU = 5406.6734 (sec) ---------------- -TotEng = -3299.2479 KinEng = 652.7235 Temp = 301.3420 -PotEng = -3951.9714 E_bond = 0.7562 E_angle = 3.7898 -E_dihed = 1.2925 E_impro = 0.0000 E_vdwl = 763.9819 -E_coul = 14803.3547 E_long = -19525.1465 Press = 485.9821 -Volume = 10969.8067 -SHAKE stats (type/ave/delta) on step 1645000 - 2 1.08991 7.17793e-07 - 4 0.944925 0 - 5 0.999922 7.21113e-06 - 6 109.47 0.000772455 ----------------- Step 1645000 ----- CPU = 5421.3768 (sec) ---------------- -TotEng = -3323.4680 KinEng = 654.8769 Temp = 302.3362 -PotEng = -3978.3448 E_bond = 0.7367 E_angle = 3.5639 -E_dihed = 2.3282 E_impro = 0.0000 E_vdwl = 793.6189 -E_coul = 14743.5798 E_long = -19522.1723 Press = 792.5543 -Volume = 10988.5216 -SHAKE stats (type/ave/delta) on step 1650000 - 2 1.09009 3.69384e-06 - 4 0.945073 0 - 5 1.00009 1.60627e-05 - 6 109.47 0.00133265 ----------------- Step 1650000 ----- CPU = 5436.2514 (sec) ---------------- -TotEng = -3416.3779 KinEng = 629.8822 Temp = 290.7969 -PotEng = -4046.2601 E_bond = 0.4683 E_angle = 5.4620 -E_dihed = 0.4284 E_impro = 0.0000 E_vdwl = 799.0424 -E_coul = 14672.5595 E_long = -19524.2208 Press = 476.2828 -Volume = 11001.1424 -SHAKE stats (type/ave/delta) on step 1655000 - 2 1.09003 2.81705e-07 - 4 0.94503 0 - 5 1.00003 3.97376e-06 - 6 109.47 0.000372311 ----------------- Step 1655000 ----- CPU = 5452.6973 (sec) ---------------- -TotEng = -3389.5788 KinEng = 651.5151 Temp = 300.7841 -PotEng = -4041.0939 E_bond = 0.0512 E_angle = 4.4774 -E_dihed = 1.9088 E_impro = 0.0000 E_vdwl = 735.8188 -E_coul = 14741.2035 E_long = -19524.5535 Press = -887.0044 -Volume = 11164.7355 -SHAKE stats (type/ave/delta) on step 1660000 - 2 1.08999 1.89659e-06 - 4 0.944987 0 - 5 0.999987 5.04935e-06 - 6 109.47 0.000502659 ----------------- Step 1660000 ----- CPU = 5469.5618 (sec) ---------------- -TotEng = -3351.3195 KinEng = 647.5234 Temp = 298.9413 -PotEng = -3998.8429 E_bond = 0.6466 E_angle = 3.1254 -E_dihed = 0.3944 E_impro = 0.0000 E_vdwl = 771.0963 -E_coul = 14753.1961 E_long = -19527.3015 Press = 108.0568 -Volume = 11175.5936 -SHAKE stats (type/ave/delta) on step 1665000 - 2 1.09004 6.92594e-07 - 4 0.945032 0 - 5 1.00003 4.61998e-06 - 6 109.47 0.000430491 ----------------- Step 1665000 ----- CPU = 5486.0906 (sec) ---------------- -TotEng = -3391.0318 KinEng = 670.3714 Temp = 309.4895 -PotEng = -4061.4032 E_bond = 0.1540 E_angle = 4.0766 -E_dihed = 2.1187 E_impro = 0.0000 E_vdwl = 786.2917 -E_coul = 14671.2437 E_long = -19525.2879 Press = 282.1795 -Volume = 10853.4253 -SHAKE stats (type/ave/delta) on step 1670000 - 2 1.08994 2.264e-06 - 4 0.944948 0 - 5 0.999945 7.9858e-06 - 6 109.47 0.000803941 ----------------- Step 1670000 ----- CPU = 5502.6239 (sec) ---------------- -TotEng = -3373.4750 KinEng = 643.8760 Temp = 297.2574 -PotEng = -4017.3511 E_bond = 1.6373 E_angle = 3.6387 -E_dihed = 1.5747 E_impro = 0.0000 E_vdwl = 718.7472 -E_coul = 14779.1276 E_long = -19522.0766 Press = -760.7455 -Volume = 11040.5400 -SHAKE stats (type/ave/delta) on step 1675000 - 2 1.08992 3.14603e-06 - 4 0.944935 0 - 5 0.999931 7.92925e-06 - 6 109.47 0.000980641 ----------------- Step 1675000 ----- CPU = 5519.0159 (sec) ---------------- -TotEng = -3351.7084 KinEng = 662.9804 Temp = 306.0773 -PotEng = -4014.6887 E_bond = 0.3881 E_angle = 6.1973 -E_dihed = 0.1200 E_impro = 0.0000 E_vdwl = 740.9644 -E_coul = 14764.5034 E_long = -19526.8620 Press = -927.9136 -Volume = 11360.0837 -SHAKE stats (type/ave/delta) on step 1680000 - 2 1.0899 8.03754e-06 - 4 0.944921 0 - 5 0.999909 1.49938e-05 - 6 109.47 0.00150115 ----------------- Step 1680000 ----- CPU = 5535.8695 (sec) ---------------- -TotEng = -3364.9295 KinEng = 673.3305 Temp = 310.8556 -PotEng = -4038.2599 E_bond = 0.4440 E_angle = 4.7299 -E_dihed = 0.4461 E_impro = 0.0000 E_vdwl = 776.9534 -E_coul = 14706.5830 E_long = -19527.4162 Press = 494.1517 -Volume = 10761.4015 -SHAKE stats (type/ave/delta) on step 1685000 - 2 1.08996 6.92927e-07 - 4 0.944968 0 - 5 0.999967 5.05891e-06 - 6 109.47 0.000604083 ----------------- Step 1685000 ----- CPU = 5552.9975 (sec) ---------------- -TotEng = -3370.5690 KinEng = 640.1148 Temp = 295.5210 -PotEng = -4010.6838 E_bond = 0.6224 E_angle = 3.8300 -E_dihed = 1.3953 E_impro = 0.0000 E_vdwl = 775.5318 -E_coul = 14734.0906 E_long = -19526.1540 Press = 266.0336 -Volume = 10970.2124 -SHAKE stats (type/ave/delta) on step 1690000 - 2 1.08988 9.79175e-08 - 4 0.944898 0 - 5 0.999893 3.8306e-06 - 6 109.47 0.000342142 ----------------- Step 1690000 ----- CPU = 5570.2619 (sec) ---------------- -TotEng = -3363.0318 KinEng = 664.5689 Temp = 306.8107 -PotEng = -4027.6007 E_bond = 0.0293 E_angle = 3.5506 -E_dihed = 1.4166 E_impro = 0.0000 E_vdwl = 746.4471 -E_coul = 14745.1332 E_long = -19524.1776 Press = -324.4214 -Volume = 11006.1469 -SHAKE stats (type/ave/delta) on step 1695000 - 2 1.09005 7.50785e-08 - 4 0.945041 0 - 5 1.00004 3.99856e-06 - 6 109.47 0.000382041 ----------------- Step 1695000 ----- CPU = 5586.6946 (sec) ---------------- -TotEng = -3429.2771 KinEng = 622.1167 Temp = 287.2118 -PotEng = -4051.3938 E_bond = 0.7280 E_angle = 4.4142 -E_dihed = 1.2654 E_impro = 0.0000 E_vdwl = 761.1489 -E_coul = 14705.0403 E_long = -19523.9906 Press = -411.5959 -Volume = 10977.5415 -SHAKE stats (type/ave/delta) on step 1700000 - 2 1.08997 2.49369e-07 - 4 0.944977 0 - 5 0.999977 3.79408e-06 - 6 109.47 0.000383079 ----------------- Step 1700000 ----- CPU = 5602.9011 (sec) ---------------- -TotEng = -3371.5811 KinEng = 662.3547 Temp = 305.7885 -PotEng = -4033.9359 E_bond = 0.1986 E_angle = 1.7052 -E_dihed = 0.2428 E_impro = 0.0000 E_vdwl = 745.5082 -E_coul = 14740.9107 E_long = -19522.5013 Press = -695.1474 -Volume = 11084.0472 -SHAKE stats (type/ave/delta) on step 1705000 - 2 1.09005 4.38484e-06 - 4 0.945046 1.55431e-15 - 5 1.00005 1.06519e-05 - 6 109.47 0.00133653 ----------------- Step 1705000 ----- CPU = 5619.6152 (sec) ---------------- -TotEng = -3370.3928 KinEng = 652.8011 Temp = 301.3778 -PotEng = -4023.1939 E_bond = 0.3503 E_angle = 4.3077 -E_dihed = 0.7267 E_impro = 0.0000 E_vdwl = 788.9702 -E_coul = 14705.8491 E_long = -19523.3979 Press = 392.9253 -Volume = 10966.9251 -SHAKE stats (type/ave/delta) on step 1710000 - 2 1.09006 5.85836e-07 - 4 0.945051 0 - 5 1.00005 4.44423e-06 - 6 109.47 0.000396605 ----------------- Step 1710000 ----- CPU = 5636.5848 (sec) ---------------- -TotEng = -3375.8215 KinEng = 647.7355 Temp = 299.0392 -PotEng = -4023.5570 E_bond = 0.3196 E_angle = 3.3112 -E_dihed = 0.3556 E_impro = 0.0000 E_vdwl = 780.5184 -E_coul = 14715.8097 E_long = -19523.8714 Press = 126.8364 -Volume = 11174.8968 -SHAKE stats (type/ave/delta) on step 1715000 - 2 1.08994 1.52153e-06 - 4 0.944947 0 - 5 0.999945 7.4658e-06 - 6 109.47 0.000614895 ----------------- Step 1715000 ----- CPU = 5654.0540 (sec) ---------------- -TotEng = -3372.8558 KinEng = 627.3177 Temp = 289.6130 -PotEng = -4000.1736 E_bond = 0.3705 E_angle = 3.2543 -E_dihed = 1.1962 E_impro = 0.0000 E_vdwl = 759.1016 -E_coul = 14761.4436 E_long = -19525.5397 Press = -153.3399 -Volume = 11052.4014 -SHAKE stats (type/ave/delta) on step 1720000 - 2 1.08999 2.08567e-08 - 4 0.944987 0 - 5 0.999987 3.4224e-06 - 6 109.47 0.000362509 ----------------- Step 1720000 ----- CPU = 5670.3589 (sec) ---------------- -TotEng = -3405.0158 KinEng = 647.4954 Temp = 298.9284 -PotEng = -4052.5112 E_bond = 1.2228 E_angle = 1.8037 -E_dihed = 0.4723 E_impro = 0.0000 E_vdwl = 797.5006 -E_coul = 14670.7517 E_long = -19524.2624 Press = 380.4806 -Volume = 11090.8893 -SHAKE stats (type/ave/delta) on step 1725000 - 2 1.09007 1.1969e-06 - 4 0.94506 0 - 5 1.00006 5.39593e-06 - 6 109.47 0.000429917 ----------------- Step 1725000 ----- CPU = 5686.9346 (sec) ---------------- -TotEng = -3394.8166 KinEng = 608.3815 Temp = 280.8707 -PotEng = -4003.1981 E_bond = 0.4693 E_angle = 3.6172 -E_dihed = 2.2945 E_impro = 0.0000 E_vdwl = 729.6664 -E_coul = 14787.6302 E_long = -19526.8757 Press = -826.7450 -Volume = 11082.2776 -SHAKE stats (type/ave/delta) on step 1730000 - 2 1.09007 5.55337e-07 - 4 0.945057 0 - 5 1.00006 5.18106e-06 - 6 109.47 0.000438413 ----------------- Step 1730000 ----- CPU = 5703.4867 (sec) ---------------- -TotEng = -3345.6922 KinEng = 673.0779 Temp = 310.7390 -PotEng = -4018.7701 E_bond = 0.0170 E_angle = 2.9496 -E_dihed = 1.8820 E_impro = 0.0000 E_vdwl = 779.9095 -E_coul = 14719.4188 E_long = -19522.9471 Press = 265.7635 -Volume = 11095.0362 -SHAKE stats (type/ave/delta) on step 1735000 - 2 1.09002 7.13017e-07 - 4 0.945017 0 - 5 1.00002 4.89565e-06 - 6 109.47 0.000427731 ----------------- Step 1735000 ----- CPU = 5719.8825 (sec) ---------------- -TotEng = -3412.6192 KinEng = 642.8459 Temp = 296.7818 -PotEng = -4055.4651 E_bond = 0.2898 E_angle = 1.2609 -E_dihed = 0.2632 E_impro = 0.0000 E_vdwl = 744.7620 -E_coul = 14723.5169 E_long = -19525.5579 Press = -515.5188 -Volume = 10850.0710 -SHAKE stats (type/ave/delta) on step 1740000 - 2 1.08998 6.74883e-07 - 4 0.944981 0 - 5 0.999981 4.97946e-06 - 6 109.47 0.000417789 ----------------- Step 1740000 ----- CPU = 5736.0392 (sec) ---------------- -TotEng = -3337.6825 KinEng = 666.8258 Temp = 307.8526 -PotEng = -4004.5083 E_bond = 0.0918 E_angle = 6.5500 -E_dihed = 0.2300 E_impro = 0.0000 E_vdwl = 751.2758 -E_coul = 14760.8731 E_long = -19523.5290 Press = -403.4663 -Volume = 11129.0868 -SHAKE stats (type/ave/delta) on step 1745000 - 2 1.08996 2.18468e-06 - 4 0.944962 0 - 5 0.99996 1.08054e-05 - 6 109.47 0.000862749 ----------------- Step 1745000 ----- CPU = 5752.2330 (sec) ---------------- -TotEng = -3350.5869 KinEng = 662.1251 Temp = 305.6825 -PotEng = -4012.7120 E_bond = 1.4110 E_angle = 3.3422 -E_dihed = 0.3032 E_impro = 0.0000 E_vdwl = 738.7426 -E_coul = 14768.4610 E_long = -19524.9720 Press = -342.8109 -Volume = 11010.4970 -SHAKE stats (type/ave/delta) on step 1750000 - 2 1.08998 1.07232e-06 - 4 0.94498 0 - 5 0.99998 5.36437e-06 - 6 109.47 0.000398183 ----------------- Step 1750000 ----- CPU = 5768.8341 (sec) ---------------- -TotEng = -3390.3861 KinEng = 636.3913 Temp = 293.8020 -PotEng = -4026.7775 E_bond = 0.2764 E_angle = 6.5601 -E_dihed = 1.0847 E_impro = 0.0000 E_vdwl = 797.2547 -E_coul = 14690.7782 E_long = -19522.7315 Press = 25.7329 -Volume = 11221.9288 -SHAKE stats (type/ave/delta) on step 1755000 - 2 1.08998 3.27564e-06 - 4 0.944985 0 - 5 0.999986 9.89407e-06 - 6 109.47 0.00101617 ----------------- Step 1755000 ----- CPU = 5783.9727 (sec) ---------------- -TotEng = -3350.7354 KinEng = 644.7670 Temp = 297.6688 -PotEng = -3995.5024 E_bond = 1.3403 E_angle = 2.9561 -E_dihed = 1.1423 E_impro = 0.0000 E_vdwl = 737.6364 -E_coul = 14785.1052 E_long = -19523.6828 Press = -530.7997 -Volume = 11044.7354 -SHAKE stats (type/ave/delta) on step 1760000 - 2 1.09 1.03363e-06 - 4 0.945 0 - 5 1 7.95514e-06 - 6 109.47 0.000463175 ----------------- Step 1760000 ----- CPU = 5799.5873 (sec) ---------------- -TotEng = -3361.1708 KinEng = 652.3119 Temp = 301.1520 -PotEng = -4013.4826 E_bond = 0.0936 E_angle = 3.2126 -E_dihed = 0.2051 E_impro = 0.0000 E_vdwl = 761.9970 -E_coul = 14743.4253 E_long = -19522.4163 Press = -67.9460 -Volume = 11099.2328 -SHAKE stats (type/ave/delta) on step 1765000 - 2 1.08986 1.47907e-06 - 4 0.944874 0 - 5 0.999869 8.19804e-06 - 6 109.47 0.000679884 ----------------- Step 1765000 ----- CPU = 5815.0504 (sec) ---------------- -TotEng = -3322.2848 KinEng = 646.8125 Temp = 298.6131 -PotEng = -3969.0972 E_bond = 2.0168 E_angle = 2.3042 -E_dihed = 1.2619 E_impro = 0.0000 E_vdwl = 734.7845 -E_coul = 14816.3058 E_long = -19525.7704 Press = -533.6088 -Volume = 11140.1593 -SHAKE stats (type/ave/delta) on step 1770000 - 2 1.08987 9.44985e-08 - 4 0.944888 0 - 5 0.999883 4.22915e-06 - 6 109.47 0.000357353 ----------------- Step 1770000 ----- CPU = 5830.4151 (sec) ---------------- -TotEng = -3391.9206 KinEng = 650.7205 Temp = 300.4173 -PotEng = -4042.6410 E_bond = 0.0640 E_angle = 6.7248 -E_dihed = 0.6207 E_impro = 0.0000 E_vdwl = 848.2435 -E_coul = 14626.9865 E_long = -19525.2805 Press = 1391.1765 -Volume = 11022.2376 -SHAKE stats (type/ave/delta) on step 1775000 - 2 1.09004 1.11338e-06 - 4 0.945037 0 - 5 1.00004 8.09155e-06 - 6 109.47 0.00057272 ----------------- Step 1775000 ----- CPU = 5845.6413 (sec) ---------------- -TotEng = -3391.9481 KinEng = 662.7211 Temp = 305.9576 -PotEng = -4054.6693 E_bond = 0.0517 E_angle = 2.0098 -E_dihed = 0.1310 E_impro = 0.0000 E_vdwl = 767.7612 -E_coul = 14699.2673 E_long = -19523.8902 Press = -286.1033 -Volume = 10932.3064 -SHAKE stats (type/ave/delta) on step 1780000 - 2 1.08996 1.76404e-06 - 4 0.944969 0 - 5 0.999967 8.86661e-06 - 6 109.47 0.000813069 ----------------- Step 1780000 ----- CPU = 5861.6296 (sec) ---------------- -TotEng = -3353.8085 KinEng = 672.2135 Temp = 310.3400 -PotEng = -4026.0220 E_bond = 1.7552 E_angle = 4.0439 -E_dihed = 0.2888 E_impro = 0.0000 E_vdwl = 767.4561 -E_coul = 14726.6372 E_long = -19526.2032 Press = 357.3123 -Volume = 10745.0369 -SHAKE stats (type/ave/delta) on step 1785000 - 2 1.09 1.77955e-06 - 4 0.945001 0 - 5 1 4.03012e-06 - 6 109.47 0.000419718 ----------------- Step 1785000 ----- CPU = 5878.7633 (sec) ---------------- -TotEng = -3427.9466 KinEng = 634.9482 Temp = 293.1357 -PotEng = -4062.8948 E_bond = 0.5062 E_angle = 3.0034 -E_dihed = 0.3607 E_impro = 0.0000 E_vdwl = 749.0209 -E_coul = 14706.9024 E_long = -19522.6883 Press = -216.4782 -Volume = 10722.0020 -SHAKE stats (type/ave/delta) on step 1790000 - 2 1.09 5.23253e-07 - 4 0.945002 0 - 5 1 6.66024e-06 - 6 109.47 0.000541931 ----------------- Step 1790000 ----- CPU = 5895.4977 (sec) ---------------- -TotEng = -3296.9045 KinEng = 662.5618 Temp = 305.8841 -PotEng = -3959.4664 E_bond = 0.9028 E_angle = 5.4997 -E_dihed = 0.1928 E_impro = 0.0000 E_vdwl = 744.4075 -E_coul = 14814.8934 E_long = -19525.3626 Press = 206.7666 -Volume = 10889.9420 -SHAKE stats (type/ave/delta) on step 1795000 - 2 1.08992 2.60726e-07 - 4 0.944928 0 - 5 0.999925 4.2492e-06 - 6 109.47 0.00042438 ----------------- Step 1795000 ----- CPU = 5912.0371 (sec) ---------------- -TotEng = -3437.2154 KinEng = 642.6175 Temp = 296.6764 -PotEng = -4079.8329 E_bond = 0.5703 E_angle = 6.1665 -E_dihed = 0.9434 E_impro = 0.0000 E_vdwl = 772.5973 -E_coul = 14664.8187 E_long = -19524.9291 Press = -279.1644 -Volume = 10988.7096 -SHAKE stats (type/ave/delta) on step 1800000 - 2 1.08988 3.96892e-07 - 4 0.944899 0 - 5 0.999894 4.45078e-06 - 6 109.47 0.000401013 ----------------- Step 1800000 ----- CPU = 5928.4269 (sec) ---------------- -TotEng = -3382.5221 KinEng = 641.9538 Temp = 296.3700 -PotEng = -4024.4759 E_bond = 0.0497 E_angle = 3.3028 -E_dihed = 0.8016 E_impro = 0.0000 E_vdwl = 723.9051 -E_coul = 14773.3237 E_long = -19525.8588 Press = -804.5946 -Volume = 10884.8555 -SHAKE stats (type/ave/delta) on step 1805000 - 2 1.09 1.25621e-06 - 4 0.945004 0 - 5 1 6.91303e-06 - 6 109.47 0.000634028 ----------------- Step 1805000 ----- CPU = 5945.1219 (sec) ---------------- -TotEng = -3440.0929 KinEng = 644.9710 Temp = 297.7630 -PotEng = -4085.0640 E_bond = 0.4039 E_angle = 5.6768 -E_dihed = 0.5237 E_impro = 0.0000 E_vdwl = 780.4756 -E_coul = 14654.1244 E_long = -19526.2684 Press = 57.1757 -Volume = 10655.1499 -SHAKE stats (type/ave/delta) on step 1810000 - 2 1.09006 2.62736e-07 - 4 0.945049 0 - 5 1.00005 1.00204e-05 - 6 109.47 0.000612857 ----------------- Step 1810000 ----- CPU = 5962.0497 (sec) ---------------- -TotEng = -3357.2270 KinEng = 666.8267 Temp = 307.8530 -PotEng = -4024.0537 E_bond = 0.4957 E_angle = 4.1156 -E_dihed = 1.5549 E_impro = 0.0000 E_vdwl = 809.7098 -E_coul = 14682.6958 E_long = -19522.6255 Press = 961.1304 -Volume = 10976.1039 -SHAKE stats (type/ave/delta) on step 1815000 - 2 1.08999 1.27949e-06 - 4 0.944991 0 - 5 0.999991 6.11899e-06 - 6 109.47 0.000686756 ----------------- Step 1815000 ----- CPU = 5978.7587 (sec) ---------------- -TotEng = -3355.8299 KinEng = 642.7231 Temp = 296.7251 -PotEng = -3998.5529 E_bond = 0.1929 E_angle = 1.5867 -E_dihed = 0.5866 E_impro = 0.0000 E_vdwl = 771.3191 -E_coul = 14753.7725 E_long = -19526.0108 Press = 355.7560 -Volume = 10943.6381 -SHAKE stats (type/ave/delta) on step 1820000 - 2 1.08995 3.48646e-07 - 4 0.944957 0 - 5 0.999955 3.85546e-06 - 6 109.47 0.000480553 ----------------- Step 1820000 ----- CPU = 5995.5887 (sec) ---------------- -TotEng = -3407.2026 KinEng = 627.8052 Temp = 289.8380 -PotEng = -4035.0079 E_bond = 0.1826 E_angle = 1.4234 -E_dihed = 0.6118 E_impro = 0.0000 E_vdwl = 782.7375 -E_coul = 14702.4277 E_long = -19522.3908 Press = 93.3131 -Volume = 11102.7925 -SHAKE stats (type/ave/delta) on step 1825000 - 2 1.09006 1.31446e-06 - 4 0.945055 0 - 5 1.00006 6.05804e-06 - 6 109.47 0.000682693 ----------------- Step 1825000 ----- CPU = 6012.2641 (sec) ---------------- -TotEng = -3316.8310 KinEng = 681.2770 Temp = 314.5243 -PotEng = -3998.1080 E_bond = 0.0817 E_angle = 4.4661 -E_dihed = 1.4199 E_impro = 0.0000 E_vdwl = 792.8429 -E_coul = 14729.4956 E_long = -19526.4142 Press = 708.0156 -Volume = 11023.6635 -SHAKE stats (type/ave/delta) on step 1830000 - 2 1.08983 2.21011e-07 - 4 0.944854 0 - 5 0.999847 4.77762e-06 - 6 109.47 0.000369298 ----------------- Step 1830000 ----- CPU = 6028.0816 (sec) ---------------- -TotEng = -3387.3483 KinEng = 671.6176 Temp = 310.0648 -PotEng = -4058.9659 E_bond = 0.0260 E_angle = 2.9066 -E_dihed = 0.3265 E_impro = 0.0000 E_vdwl = 772.4851 -E_coul = 14689.5084 E_long = -19524.2185 Press = -124.5118 -Volume = 11017.5185 -SHAKE stats (type/ave/delta) on step 1835000 - 2 1.09001 2.43208e-06 - 4 0.945008 0 - 5 1.00001 1.15208e-05 - 6 109.47 0.000821637 ----------------- Step 1835000 ----- CPU = 6044.0064 (sec) ---------------- -TotEng = -3371.1897 KinEng = 601.2251 Temp = 277.5668 -PotEng = -3972.4148 E_bond = 0.6886 E_angle = 4.4146 -E_dihed = 0.1849 E_impro = 0.0000 E_vdwl = 766.6867 -E_coul = 14779.1092 E_long = -19523.4989 Press = 60.1133 -Volume = 11203.8240 -SHAKE stats (type/ave/delta) on step 1840000 - 2 1.08995 4.30937e-07 - 4 0.944953 0 - 5 0.999951 3.72893e-06 - 6 109.47 0.000406812 ----------------- Step 1840000 ----- CPU = 6060.0690 (sec) ---------------- -TotEng = -3400.9405 KinEng = 629.5799 Temp = 290.6574 -PotEng = -4030.5205 E_bond = 0.5308 E_angle = 4.9501 -E_dihed = 0.3342 E_impro = 0.0000 E_vdwl = 745.9669 -E_coul = 14743.5919 E_long = -19525.8944 Press = -611.6637 -Volume = 10905.7448 -SHAKE stats (type/ave/delta) on step 1845000 - 2 1.09004 6.33884e-07 - 4 0.945034 0 - 5 1.00004 5.3521e-06 - 6 109.47 0.000372944 ----------------- Step 1845000 ----- CPU = 6076.1456 (sec) ---------------- -TotEng = -3313.9627 KinEng = 701.3792 Temp = 323.8049 -PotEng = -4015.3419 E_bond = 0.2659 E_angle = 3.8315 -E_dihed = 0.3288 E_impro = 0.0000 E_vdwl = 753.1843 -E_coul = 14751.5112 E_long = -19524.4637 Press = -280.7105 -Volume = 11102.0644 -SHAKE stats (type/ave/delta) on step 1850000 - 2 1.08995 2.08639e-06 - 4 0.94496 0 - 5 0.999958 6.7634e-06 - 6 109.47 0.000584975 ----------------- Step 1850000 ----- CPU = 6093.1982 (sec) ---------------- -TotEng = -3443.1935 KinEng = 640.6652 Temp = 295.7751 -PotEng = -4083.8587 E_bond = 0.1460 E_angle = 4.9423 -E_dihed = 0.1252 E_impro = 0.0000 E_vdwl = 863.2717 -E_coul = 14571.4937 E_long = -19523.8376 Press = 1818.1660 -Volume = 10664.1515 -SHAKE stats (type/ave/delta) on step 1855000 - 2 1.08996 5.21857e-06 - 4 0.944962 0 - 5 0.999962 7.40758e-06 - 6 109.47 0.000791414 ----------------- Step 1855000 ----- CPU = 6109.7891 (sec) ---------------- -TotEng = -3333.5594 KinEng = 665.5820 Temp = 307.2784 -PotEng = -3999.1414 E_bond = 0.1589 E_angle = 5.0663 -E_dihed = 1.0634 E_impro = 0.0000 E_vdwl = 766.5488 -E_coul = 14751.6243 E_long = -19523.6032 Press = 543.8877 -Volume = 10844.5210 -SHAKE stats (type/ave/delta) on step 1860000 - 2 1.0901 2.34219e-07 - 4 0.94509 0 - 5 1.0001 3.52569e-06 - 6 109.47 0.000371641 ----------------- Step 1860000 ----- CPU = 6126.6294 (sec) ---------------- -TotEng = -3423.7371 KinEng = 598.5885 Temp = 276.3496 -PotEng = -4022.3256 E_bond = 0.1256 E_angle = 4.3360 -E_dihed = 2.0332 E_impro = 0.0000 E_vdwl = 771.4429 -E_coul = 14724.4755 E_long = -19524.7388 Press = -133.1484 -Volume = 10986.1580 -SHAKE stats (type/ave/delta) on step 1865000 - 2 1.08999 7.17351e-07 - 4 0.944991 0 - 5 0.999992 4.01057e-06 - 6 109.47 0.000355689 ----------------- Step 1865000 ----- CPU = 6143.3333 (sec) ---------------- -TotEng = -3409.8530 KinEng = 633.1560 Temp = 292.3083 -PotEng = -4043.0090 E_bond = 1.5722 E_angle = 6.3357 -E_dihed = 0.3088 E_impro = 0.0000 E_vdwl = 766.7397 -E_coul = 14708.8878 E_long = -19526.8533 Press = -189.6232 -Volume = 10941.8669 -SHAKE stats (type/ave/delta) on step 1870000 - 2 1.09011 2.1422e-06 - 4 0.945091 0 - 5 1.0001 1.07853e-05 - 6 109.47 0.000947323 ----------------- Step 1870000 ----- CPU = 6159.9869 (sec) ---------------- -TotEng = -3338.8077 KinEng = 660.1467 Temp = 304.7691 -PotEng = -3998.9544 E_bond = 0.0101 E_angle = 5.9682 -E_dihed = 0.3826 E_impro = 0.0000 E_vdwl = 746.0042 -E_coul = 14773.3715 E_long = -19524.6911 Press = -339.4029 -Volume = 11058.2497 -SHAKE stats (type/ave/delta) on step 1875000 - 2 1.08991 1.73846e-06 - 4 0.944921 0 - 5 0.999917 7.25156e-06 - 6 109.47 0.000606838 ----------------- Step 1875000 ----- CPU = 6176.6931 (sec) ---------------- -TotEng = -3363.8926 KinEng = 627.3932 Temp = 289.6478 -PotEng = -3991.2859 E_bond = 0.3187 E_angle = 4.0901 -E_dihed = 0.8128 E_impro = 0.0000 E_vdwl = 712.7466 -E_coul = 14812.5780 E_long = -19521.8320 Press = -920.2817 -Volume = 10902.6465 -SHAKE stats (type/ave/delta) on step 1880000 - 2 1.09013 8.91476e-07 - 4 0.945116 0 - 5 1.00012 6.1262e-06 - 6 109.47 0.000540984 ----------------- Step 1880000 ----- CPU = 6192.3280 (sec) ---------------- -TotEng = -3447.1133 KinEng = 660.8847 Temp = 305.1098 -PotEng = -4107.9979 E_bond = 0.4920 E_angle = 3.6380 -E_dihed = 0.0908 E_impro = 0.0000 E_vdwl = 729.9586 -E_coul = 14684.1683 E_long = -19526.3457 Press = -1401.4422 -Volume = 11050.7205 -SHAKE stats (type/ave/delta) on step 1885000 - 2 1.08987 1.53422e-06 - 4 0.944887 0 - 5 0.999881 6.36775e-06 - 6 109.47 0.000791479 ----------------- Step 1885000 ----- CPU = 6207.6521 (sec) ---------------- -TotEng = -3425.1034 KinEng = 628.8119 Temp = 290.3028 -PotEng = -4053.9153 E_bond = 0.4661 E_angle = 5.8976 -E_dihed = 0.6727 E_impro = 0.0000 E_vdwl = 785.4246 -E_coul = 14678.2167 E_long = -19524.5930 Press = 130.0236 -Volume = 11051.9448 -SHAKE stats (type/ave/delta) on step 1890000 - 2 1.08994 4.18573e-07 - 4 0.944951 0 - 5 0.999949 3.78189e-06 - 6 109.47 0.00033696 ----------------- Step 1890000 ----- CPU = 6223.0229 (sec) ---------------- -TotEng = -3354.8888 KinEng = 657.8298 Temp = 303.6994 -PotEng = -4012.7186 E_bond = 1.1869 E_angle = 2.6639 -E_dihed = 2.4589 E_impro = 0.0000 E_vdwl = 748.3857 -E_coul = 14753.6588 E_long = -19521.0728 Press = -528.9380 -Volume = 11061.1946 -SHAKE stats (type/ave/delta) on step 1895000 - 2 1.08987 1.4922e-06 - 4 0.944891 0 - 5 0.999882 1.28451e-05 - 6 109.47 0.00146332 ----------------- Step 1895000 ----- CPU = 6238.5328 (sec) ---------------- -TotEng = -3359.8173 KinEng = 652.5532 Temp = 301.2634 -PotEng = -4012.3705 E_bond = 0.0998 E_angle = 5.2705 -E_dihed = 0.8021 E_impro = 0.0000 E_vdwl = 769.1722 -E_coul = 14737.4122 E_long = -19525.1272 Press = 454.5993 -Volume = 10806.0507 -SHAKE stats (type/ave/delta) on step 1900000 - 2 1.09008 8.6834e-07 - 4 0.945074 0 - 5 1.00008 4.53855e-06 - 6 109.47 0.000489074 ----------------- Step 1900000 ----- CPU = 6253.7941 (sec) ---------------- -TotEng = -3357.1116 KinEng = 640.1726 Temp = 295.5477 -PotEng = -3997.2842 E_bond = 0.7912 E_angle = 5.5136 -E_dihed = 1.6129 E_impro = 0.0000 E_vdwl = 743.2091 -E_coul = 14774.2213 E_long = -19522.6323 Press = -332.5044 -Volume = 10875.7379 -SHAKE stats (type/ave/delta) on step 1905000 - 2 1.08994 7.93389e-06 - 4 0.944947 0 - 5 0.999946 1.37639e-05 - 6 109.47 0.00166694 ----------------- Step 1905000 ----- CPU = 6270.3319 (sec) ---------------- -TotEng = -3420.8370 KinEng = 654.7179 Temp = 302.2628 -PotEng = -4075.5549 E_bond = 0.3458 E_angle = 2.5370 -E_dihed = 0.9840 E_impro = 0.0000 E_vdwl = 835.4692 -E_coul = 14610.1239 E_long = -19525.0149 Press = 934.2921 -Volume = 11015.3529 -SHAKE stats (type/ave/delta) on step 1910000 - 2 1.09007 1.43417e-06 - 4 0.945058 0 - 5 1.00006 5.81662e-06 - 6 109.47 0.000523489 ----------------- Step 1910000 ----- CPU = 6286.8705 (sec) ---------------- -TotEng = -3303.4410 KinEng = 688.2718 Temp = 317.7536 -PotEng = -3991.7128 E_bond = 0.3203 E_angle = 2.6524 -E_dihed = 0.2784 E_impro = 0.0000 E_vdwl = 747.2153 -E_coul = 14775.7695 E_long = -19517.9488 Press = -3.2872 -Volume = 11123.0896 -SHAKE stats (type/ave/delta) on step 1915000 - 2 1.08996 5.58722e-07 - 4 0.944966 0 - 5 0.999965 5.29433e-06 - 6 109.47 0.000452085 ----------------- Step 1915000 ----- CPU = 6303.5494 (sec) ---------------- -TotEng = -3330.1234 KinEng = 684.0116 Temp = 315.7868 -PotEng = -4014.1351 E_bond = 0.4409 E_angle = 5.3956 -E_dihed = 1.8132 E_impro = 0.0000 E_vdwl = 745.3092 -E_coul = 14756.4542 E_long = -19523.5481 Press = -243.3715 -Volume = 10881.7413 -SHAKE stats (type/ave/delta) on step 1920000 - 2 1.09005 7.57366e-07 - 4 0.945043 0 - 5 1.00005 9.5711e-06 - 6 109.47 0.000767171 ----------------- Step 1920000 ----- CPU = 6320.0783 (sec) ---------------- -TotEng = -3360.5955 KinEng = 662.8457 Temp = 306.0151 -PotEng = -4023.4412 E_bond = 0.6235 E_angle = 5.3224 -E_dihed = 1.6692 E_impro = 0.0000 E_vdwl = 737.5256 -E_coul = 14756.6211 E_long = -19525.2029 Press = -624.8939 -Volume = 10949.2929 -SHAKE stats (type/ave/delta) on step 1925000 - 2 1.09002 1.52038e-06 - 4 0.945016 0 - 5 1.00002 9.05359e-06 - 6 109.47 0.000651483 ----------------- Step 1925000 ----- CPU = 6336.5580 (sec) ---------------- -TotEng = -3419.0009 KinEng = 644.3932 Temp = 297.4962 -PotEng = -4063.3941 E_bond = 0.2406 E_angle = 2.8999 -E_dihed = 0.3316 E_impro = 0.0000 E_vdwl = 820.3140 -E_coul = 14637.5009 E_long = -19524.6810 Press = 930.9891 -Volume = 10745.6445 -SHAKE stats (type/ave/delta) on step 1930000 - 2 1.08984 1.23337e-06 - 4 0.94486 0 - 5 0.999854 6.77562e-06 - 6 109.47 0.000814399 ----------------- Step 1930000 ----- CPU = 6353.0350 (sec) ---------------- -TotEng = -3306.0531 KinEng = 662.9614 Temp = 306.0686 -PotEng = -3969.0146 E_bond = 0.0882 E_angle = 2.6277 -E_dihed = 1.3968 E_impro = 0.0000 E_vdwl = 738.2669 -E_coul = 14805.6638 E_long = -19517.0579 Press = -556.2180 -Volume = 11168.1048 -SHAKE stats (type/ave/delta) on step 1935000 - 2 1.08995 1.25021e-06 - 4 0.944961 0 - 5 0.999959 4.77259e-06 - 6 109.47 0.000463309 ----------------- Step 1935000 ----- CPU = 6369.5929 (sec) ---------------- -TotEng = -3359.3333 KinEng = 677.6577 Temp = 312.8534 -PotEng = -4036.9910 E_bond = 0.5499 E_angle = 3.8035 -E_dihed = 0.1598 E_impro = 0.0000 E_vdwl = 743.7638 -E_coul = 14739.8073 E_long = -19525.0753 Press = -526.5196 -Volume = 10912.9067 -SHAKE stats (type/ave/delta) on step 1940000 - 2 1.08985 4.22351e-06 - 4 0.944872 0 - 5 0.999865 7.52015e-06 - 6 109.47 0.000945212 ----------------- Step 1940000 ----- CPU = 6386.1423 (sec) ---------------- -TotEng = -3341.3498 KinEng = 670.8356 Temp = 309.7038 -PotEng = -4012.1854 E_bond = 0.8531 E_angle = 3.3040 -E_dihed = 1.7317 E_impro = 0.0000 E_vdwl = 717.0413 -E_coul = 14787.9274 E_long = -19523.0429 Press = -734.5720 -Volume = 10912.6794 -SHAKE stats (type/ave/delta) on step 1945000 - 2 1.0899 6.53382e-06 - 4 0.944912 0 - 5 0.999909 7.04324e-06 - 6 109.47 0.000917013 ----------------- Step 1945000 ----- CPU = 6402.7808 (sec) ---------------- -TotEng = -3367.6221 KinEng = 650.3142 Temp = 300.2297 -PotEng = -4017.9363 E_bond = 0.3612 E_angle = 3.8993 -E_dihed = 0.5231 E_impro = 0.0000 E_vdwl = 715.9598 -E_coul = 14785.3566 E_long = -19524.0363 Press = -937.4125 -Volume = 11005.3980 -SHAKE stats (type/ave/delta) on step 1950000 - 2 1.09007 2.43421e-06 - 4 0.945061 0 - 5 1.00007 7.30946e-06 - 6 109.47 0.000511481 ----------------- Step 1950000 ----- CPU = 6419.7666 (sec) ---------------- -TotEng = -3438.1682 KinEng = 656.1253 Temp = 302.9125 -PotEng = -4094.2935 E_bond = 2.0120 E_angle = 5.2856 -E_dihed = 0.6657 E_impro = 0.0000 E_vdwl = 824.6918 -E_coul = 14596.6795 E_long = -19523.6281 Press = 747.0662 -Volume = 10830.1226 -SHAKE stats (type/ave/delta) on step 1955000 - 2 1.08993 2.49985e-06 - 4 0.94494 0 - 5 0.999937 8.1225e-06 - 6 109.47 0.000683562 ----------------- Step 1955000 ----- CPU = 6436.7159 (sec) ---------------- -TotEng = -3384.9518 KinEng = 644.5851 Temp = 297.5848 -PotEng = -4029.5369 E_bond = 0.8168 E_angle = 3.7353 -E_dihed = 0.3439 E_impro = 0.0000 E_vdwl = 782.7538 -E_coul = 14706.7438 E_long = -19523.9306 Press = 235.5355 -Volume = 10883.6712 -SHAKE stats (type/ave/delta) on step 1960000 - 2 1.08996 1.34713e-06 - 4 0.944967 0 - 5 0.999966 4.42869e-06 - 6 109.47 0.000479549 ----------------- Step 1960000 ----- CPU = 6453.7444 (sec) ---------------- -TotEng = -3374.2374 KinEng = 651.1400 Temp = 300.6110 -PotEng = -4025.3774 E_bond = 0.0602 E_angle = 5.0944 -E_dihed = 2.3793 E_impro = 0.0000 E_vdwl = 706.1593 -E_coul = 14785.5441 E_long = -19524.6147 Press = -1182.9346 -Volume = 10927.3211 -SHAKE stats (type/ave/delta) on step 1965000 - 2 1.09009 3.25996e-06 - 4 0.945074 0 - 5 1.00008 8.41086e-06 - 6 109.47 0.000686085 ----------------- Step 1965000 ----- CPU = 6470.7318 (sec) ---------------- -TotEng = -3301.3922 KinEng = 676.0821 Temp = 312.1260 -PotEng = -3977.4744 E_bond = 0.9801 E_angle = 6.4661 -E_dihed = 0.1679 E_impro = 0.0000 E_vdwl = 730.3464 -E_coul = 14806.3991 E_long = -19521.8340 Press = -738.4890 -Volume = 11317.5022 -SHAKE stats (type/ave/delta) on step 1970000 - 2 1.08999 3.91427e-06 - 4 0.944994 0 - 5 0.999993 6.13804e-06 - 6 109.47 0.000641018 ----------------- Step 1970000 ----- CPU = 6487.6561 (sec) ---------------- -TotEng = -3307.7763 KinEng = 702.4036 Temp = 324.2778 -PotEng = -4010.1799 E_bond = 1.5646 E_angle = 6.5732 -E_dihed = 1.2136 E_impro = 0.0000 E_vdwl = 800.1557 -E_coul = 14704.2663 E_long = -19523.9532 Press = 591.6879 -Volume = 10922.9932 -SHAKE stats (type/ave/delta) on step 1975000 - 2 1.09011 2.61579e-06 - 4 0.945093 0 - 5 1.0001 7.62852e-06 - 6 109.47 0.000492142 ----------------- Step 1975000 ----- CPU = 6505.0018 (sec) ---------------- -TotEng = -3341.3799 KinEng = 673.9752 Temp = 311.1533 -PotEng = -4015.3550 E_bond = 0.6998 E_angle = 5.6486 -E_dihed = 1.4543 E_impro = 0.0000 E_vdwl = 786.0753 -E_coul = 14715.0680 E_long = -19524.3011 Press = 358.4717 -Volume = 10994.3612 -SHAKE stats (type/ave/delta) on step 1980000 - 2 1.08996 6.03451e-06 - 4 0.94496 0 - 5 0.99996 1.18926e-05 - 6 109.47 0.00117878 ----------------- Step 1980000 ----- CPU = 6521.7988 (sec) ---------------- -TotEng = -3304.6910 KinEng = 685.4458 Temp = 316.4489 -PotEng = -3990.1368 E_bond = 0.9090 E_angle = 3.6051 -E_dihed = 1.2514 E_impro = 0.0000 E_vdwl = 722.5980 -E_coul = 14808.0334 E_long = -19526.5336 Press = -571.1229 -Volume = 10889.3233 -SHAKE stats (type/ave/delta) on step 1985000 - 2 1.09006 1.57593e-07 - 4 0.945052 0 - 5 1.00006 3.34281e-06 - 6 109.47 0.000384297 ----------------- Step 1985000 ----- CPU = 6538.8587 (sec) ---------------- -TotEng = -3367.0002 KinEng = 622.0045 Temp = 287.1600 -PotEng = -3989.0046 E_bond = 0.6067 E_angle = 3.9976 -E_dihed = 1.4161 E_impro = 0.0000 E_vdwl = 814.2646 -E_coul = 14715.9879 E_long = -19525.2775 Press = 1217.2759 -Volume = 10877.8076 -SHAKE stats (type/ave/delta) on step 1990000 - 2 1.08998 1.35055e-06 - 4 0.944985 0 - 5 0.999985 3.87766e-06 - 6 109.47 0.000391376 ----------------- Step 1990000 ----- CPU = 6555.8085 (sec) ---------------- -TotEng = -3422.5311 KinEng = 653.6193 Temp = 301.7556 -PotEng = -4076.1504 E_bond = 0.7696 E_angle = 3.8141 -E_dihed = 0.1837 E_impro = 0.0000 E_vdwl = 723.9754 -E_coul = 14720.6697 E_long = -19525.5629 Press = -1272.8100 -Volume = 11134.3005 -SHAKE stats (type/ave/delta) on step 1995000 - 2 1.09012 9.98063e-07 - 4 0.945107 0 - 5 1.00011 5.93786e-06 - 6 109.47 0.00059238 ----------------- Step 1995000 ----- CPU = 6572.7376 (sec) ---------------- -TotEng = -3405.3607 KinEng = 648.5664 Temp = 299.4228 -PotEng = -4053.9271 E_bond = 0.7261 E_angle = 1.9569 -E_dihed = 0.1006 E_impro = 0.0000 E_vdwl = 776.7034 -E_coul = 14689.2633 E_long = -19522.6775 Press = 147.1069 -Volume = 10976.2384 -SHAKE stats (type/ave/delta) on step 2000000 - 2 1.08997 2.18516e-06 - 4 0.944973 0 - 5 0.999972 9.12187e-06 - 6 109.47 0.000693448 ----------------- Step 2000000 ----- CPU = 6589.3537 (sec) ---------------- -TotEng = -3442.4371 KinEng = 643.3469 Temp = 297.0132 -PotEng = -4085.7841 E_bond = 0.0270 E_angle = 4.0482 -E_dihed = 0.9225 E_impro = 0.0000 E_vdwl = 855.3719 -E_coul = 14576.3353 E_long = -19522.4889 Press = 1009.9195 -Volume = 10955.5923 -SHAKE stats (type/ave/delta) on step 2005000 - 2 1.08984 5.23984e-06 - 4 0.944862 0 - 5 0.999853 1.50941e-05 - 6 109.47 0.000841076 ----------------- Step 2005000 ----- CPU = 6604.9949 (sec) ---------------- -TotEng = -3429.6638 KinEng = 649.2619 Temp = 299.7439 -PotEng = -4078.9257 E_bond = 0.0248 E_angle = 4.2657 -E_dihed = 0.4605 E_impro = 0.0000 E_vdwl = 775.7664 -E_coul = 14663.6923 E_long = -19523.1355 Press = -305.1246 -Volume = 11024.1513 -SHAKE stats (type/ave/delta) on step 2010000 - 2 1.09008 3.08547e-06 - 4 0.945072 0 - 5 1.00008 1.68655e-05 - 6 109.47 0.00111996 ----------------- Step 2010000 ----- CPU = 6620.5606 (sec) ---------------- -TotEng = -3339.9449 KinEng = 691.4615 Temp = 319.2261 -PotEng = -4031.4063 E_bond = 0.3900 E_angle = 2.5102 -E_dihed = 0.9046 E_impro = 0.0000 E_vdwl = 774.8971 -E_coul = 14713.6618 E_long = -19523.7701 Press = 420.2035 -Volume = 11013.7801 -SHAKE stats (type/ave/delta) on step 2015000 - 2 1.08995 1.51701e-07 - 4 0.944953 0 - 5 0.999951 5.89291e-06 - 6 109.47 0.000412051 ----------------- Step 2015000 ----- CPU = 6636.6117 (sec) ---------------- -TotEng = -3314.6716 KinEng = 673.3123 Temp = 310.8473 -PotEng = -3987.9840 E_bond = 0.2219 E_angle = 3.1530 -E_dihed = 0.2817 E_impro = 0.0000 E_vdwl = 725.4612 -E_coul = 14805.7539 E_long = -19522.8557 Press = -727.2568 -Volume = 11069.6463 -SHAKE stats (type/ave/delta) on step 2020000 - 2 1.09013 3.31036e-06 - 4 0.945115 0 - 5 1.00012 1.09696e-05 - 6 109.47 0.000822977 ----------------- Step 2020000 ----- CPU = 6652.4009 (sec) ---------------- -TotEng = -3377.9100 KinEng = 682.8677 Temp = 315.2587 -PotEng = -4060.7777 E_bond = 1.1792 E_angle = 3.7412 -E_dihed = 0.2260 E_impro = 0.0000 E_vdwl = 775.9488 -E_coul = 14680.9186 E_long = -19522.7915 Press = 63.0014 -Volume = 10938.8232 -SHAKE stats (type/ave/delta) on step 2025000 - 2 1.08998 2.57314e-06 - 4 0.944981 0 - 5 0.999981 1.17871e-05 - 6 109.47 0.000608755 ----------------- Step 2025000 ----- CPU = 6667.6545 (sec) ---------------- -TotEng = -3343.8148 KinEng = 635.9169 Temp = 293.5829 -PotEng = -3979.7317 E_bond = 0.6228 E_angle = 3.0881 -E_dihed = 0.1010 E_impro = 0.0000 E_vdwl = 766.0247 -E_coul = 14775.7555 E_long = -19525.3238 Press = 294.9518 -Volume = 10954.1754 -SHAKE stats (type/ave/delta) on step 2030000 - 2 1.09011 2.28205e-06 - 4 0.945092 0 - 5 1.0001 8.9943e-06 - 6 109.47 0.000671116 ----------------- Step 2030000 ----- CPU = 6684.6046 (sec) ---------------- -TotEng = -3354.5469 KinEng = 643.6639 Temp = 297.1595 -PotEng = -3998.2108 E_bond = 0.2576 E_angle = 6.0636 -E_dihed = 0.2635 E_impro = 0.0000 E_vdwl = 837.4302 -E_coul = 14682.7528 E_long = -19524.9784 Press = 1425.6956 -Volume = 11108.2308 -SHAKE stats (type/ave/delta) on step 2035000 - 2 1.08998 7.37336e-07 - 4 0.944982 0 - 5 0.999982 5.28276e-06 - 6 109.47 0.000452095 ----------------- Step 2035000 ----- CPU = 6701.0550 (sec) ---------------- -TotEng = -3393.9189 KinEng = 638.2241 Temp = 294.6481 -PotEng = -4032.1429 E_bond = 0.3418 E_angle = 3.2369 -E_dihed = 0.5525 E_impro = 0.0000 E_vdwl = 794.8564 -E_coul = 14693.7200 E_long = -19524.8506 Press = 314.5638 -Volume = 10905.0158 -SHAKE stats (type/ave/delta) on step 2040000 - 2 1.08985 1.34237e-06 - 4 0.944872 0 - 5 0.999865 3.95839e-06 - 6 109.47 0.000352882 ----------------- Step 2040000 ----- CPU = 6717.7906 (sec) ---------------- -TotEng = -3357.1702 KinEng = 679.3336 Temp = 313.6271 -PotEng = -4036.5038 E_bond = 0.3594 E_angle = 2.4296 -E_dihed = 0.6011 E_impro = 0.0000 E_vdwl = 784.2141 -E_coul = 14698.8999 E_long = -19523.0079 Press = 435.5158 -Volume = 10769.7933 -SHAKE stats (type/ave/delta) on step 2045000 - 2 1.09004 3.67968e-07 - 4 0.945032 0 - 5 1.00003 4.01452e-06 - 6 109.47 0.000489375 ----------------- Step 2045000 ----- CPU = 6734.5481 (sec) ---------------- -TotEng = -3399.3062 KinEng = 653.7592 Temp = 301.8202 -PotEng = -4053.0654 E_bond = 0.4776 E_angle = 4.4003 -E_dihed = 0.1504 E_impro = 0.0000 E_vdwl = 774.9312 -E_coul = 14687.5990 E_long = -19520.6239 Press = 281.3567 -Volume = 10813.4602 -SHAKE stats (type/ave/delta) on step 2050000 - 2 1.08998 2.21979e-07 - 4 0.944982 0 - 5 0.999981 4.79408e-06 - 6 109.47 0.000377194 ----------------- Step 2050000 ----- CPU = 6751.4407 (sec) ---------------- -TotEng = -3362.2231 KinEng = 661.1552 Temp = 305.2347 -PotEng = -4023.3783 E_bond = 1.0194 E_angle = 4.2569 -E_dihed = 0.1626 E_impro = 0.0000 E_vdwl = 795.3241 -E_coul = 14701.5382 E_long = -19525.6795 Press = 223.0817 -Volume = 11000.1572 -SHAKE stats (type/ave/delta) on step 2055000 - 2 1.09026 1.51043e-07 - 4 0.945224 0 - 5 1.00024 3.57077e-06 - 6 109.47 0.000413641 ----------------- Step 2055000 ----- CPU = 6768.7818 (sec) ---------------- -TotEng = -3377.8893 KinEng = 635.6693 Temp = 293.4686 -PotEng = -4013.5586 E_bond = 0.3833 E_angle = 4.4796 -E_dihed = 0.1768 E_impro = 0.0000 E_vdwl = 778.8194 -E_coul = 14725.2448 E_long = -19522.6624 Press = 341.6530 -Volume = 10819.0860 -SHAKE stats (type/ave/delta) on step 2060000 - 2 1.09004 1.31373e-06 - 4 0.945039 0 - 5 1.00004 1.14481e-05 - 6 109.47 0.000855585 ----------------- Step 2060000 ----- CPU = 6785.3945 (sec) ---------------- -TotEng = -3393.7274 KinEng = 663.7144 Temp = 306.4162 -PotEng = -4057.4418 E_bond = 0.2189 E_angle = 4.0729 -E_dihed = 0.2667 E_impro = 0.0000 E_vdwl = 780.5049 -E_coul = 14681.7671 E_long = -19524.2723 Press = -51.8822 -Volume = 11050.9571 -SHAKE stats (type/ave/delta) on step 2065000 - 2 1.09011 2.15104e-06 - 4 0.945095 0 - 5 1.0001 6.59554e-06 - 6 109.47 0.000656423 ----------------- Step 2065000 ----- CPU = 6802.5382 (sec) ---------------- -TotEng = -3384.4423 KinEng = 646.3596 Temp = 298.4040 -PotEng = -4030.8019 E_bond = 0.2318 E_angle = 3.1208 -E_dihed = 0.3070 E_impro = 0.0000 E_vdwl = 735.2123 -E_coul = 14754.4236 E_long = -19524.0974 Press = -948.9927 -Volume = 11197.9178 -SHAKE stats (type/ave/delta) on step 2070000 - 2 1.09004 2.3527e-07 - 4 0.945033 0 - 5 1.00004 3.7047e-06 - 6 109.47 0.000388299 ----------------- Step 2070000 ----- CPU = 6819.8668 (sec) ---------------- -TotEng = -3401.6596 KinEng = 646.5366 Temp = 298.4857 -PotEng = -4048.1963 E_bond = 0.3731 E_angle = 2.9931 -E_dihed = 0.6599 E_impro = 0.0000 E_vdwl = 757.6219 -E_coul = 14716.6143 E_long = -19526.4585 Press = -192.9335 -Volume = 10821.3744 -SHAKE stats (type/ave/delta) on step 2075000 - 2 1.08997 6.19922e-07 - 4 0.944969 0 - 5 0.999968 8.39936e-06 - 6 109.47 0.000715159 ----------------- Step 2075000 ----- CPU = 6837.0758 (sec) ---------------- -TotEng = -3370.3689 KinEng = 687.7420 Temp = 317.5090 -PotEng = -4058.1110 E_bond = 0.0137 E_angle = 2.6219 -E_dihed = 0.3896 E_impro = 0.0000 E_vdwl = 773.2456 -E_coul = 14690.6026 E_long = -19524.9843 Press = 309.7225 -Volume = 10769.8314 -SHAKE stats (type/ave/delta) on step 2080000 - 2 1.09004 3.23146e-07 - 4 0.945038 0 - 5 1.00004 3.8075e-06 - 6 109.47 0.000485167 ----------------- Step 2080000 ----- CPU = 6854.1951 (sec) ---------------- -TotEng = -3362.4001 KinEng = 668.3595 Temp = 308.5607 -PotEng = -4030.7596 E_bond = 0.1116 E_angle = 3.0042 -E_dihed = 0.8102 E_impro = 0.0000 E_vdwl = 757.0535 -E_coul = 14733.7615 E_long = -19525.5006 Press = 191.5044 -Volume = 10825.3868 -SHAKE stats (type/ave/delta) on step 2085000 - 2 1.08992 4.24208e-07 - 4 0.944927 0 - 5 0.999924 4.71225e-06 - 6 109.47 0.000466785 ----------------- Step 2085000 ----- CPU = 6871.3189 (sec) ---------------- -TotEng = -3409.2998 KinEng = 636.5621 Temp = 293.8808 -PotEng = -4045.8619 E_bond = 0.3682 E_angle = 4.1398 -E_dihed = 0.2836 E_impro = 0.0000 E_vdwl = 735.0238 -E_coul = 14739.6948 E_long = -19525.3721 Press = -963.5653 -Volume = 11065.9994 -SHAKE stats (type/ave/delta) on step 2090000 - 2 1.09009 7.49407e-07 - 4 0.945074 0 - 5 1.00008 1.04885e-05 - 6 109.47 0.000854025 ----------------- Step 2090000 ----- CPU = 6888.6413 (sec) ---------------- -TotEng = -3380.8269 KinEng = 640.3592 Temp = 295.6338 -PotEng = -4021.1861 E_bond = 0.7480 E_angle = 4.8274 -E_dihed = 1.2268 E_impro = 0.0000 E_vdwl = 752.4296 -E_coul = 14743.9350 E_long = -19524.3528 Press = -418.7420 -Volume = 11081.4707 -SHAKE stats (type/ave/delta) on step 2095000 - 2 1.08994 3.80041e-07 - 4 0.944944 0 - 5 0.999942 4.62742e-06 - 6 109.47 0.000420248 ----------------- Step 2095000 ----- CPU = 6905.8993 (sec) ---------------- -TotEng = -3360.7690 KinEng = 641.4240 Temp = 296.1254 -PotEng = -4002.1930 E_bond = 0.3502 E_angle = 4.8183 -E_dihed = 2.6310 E_impro = 0.0000 E_vdwl = 775.8055 -E_coul = 14739.1079 E_long = -19524.9059 Press = 7.2384 -Volume = 11133.0606 -SHAKE stats (type/ave/delta) on step 2100000 - 2 1.09002 4.43953e-07 - 4 0.945013 0 - 5 1.00001 5.15355e-06 - 6 109.47 0.000513606 ----------------- Step 2100000 ----- CPU = 6923.1992 (sec) ---------------- -TotEng = -3399.5967 KinEng = 623.0464 Temp = 287.6410 -PotEng = -4022.6431 E_bond = 0.2302 E_angle = 6.9758 -E_dihed = 0.4473 E_impro = 0.0000 E_vdwl = 783.7352 -E_coul = 14711.9181 E_long = -19525.9496 Press = -238.2940 -Volume = 11098.8240 -SHAKE stats (type/ave/delta) on step 2105000 - 2 1.08986 3.10118e-07 - 4 0.944879 0 - 5 0.999873 4.46806e-06 - 6 109.47 0.000378889 ----------------- Step 2105000 ----- CPU = 6940.3651 (sec) ---------------- -TotEng = -3395.9837 KinEng = 645.8999 Temp = 298.1918 -PotEng = -4041.8837 E_bond = 1.0353 E_angle = 2.0640 -E_dihed = 0.8545 E_impro = 0.0000 E_vdwl = 727.3026 -E_coul = 14752.1231 E_long = -19525.2632 Press = -1110.1519 -Volume = 10948.2781 -SHAKE stats (type/ave/delta) on step 2110000 - 2 1.08997 7.28656e-07 - 4 0.94497 0 - 5 0.999969 3.70945e-06 - 6 109.47 0.00038149 ----------------- Step 2110000 ----- CPU = 6957.5872 (sec) ---------------- -TotEng = -3353.9419 KinEng = 640.0573 Temp = 295.4944 -PotEng = -3993.9992 E_bond = 0.4019 E_angle = 6.8726 -E_dihed = 0.3116 E_impro = 0.0000 E_vdwl = 776.0306 -E_coul = 14748.6092 E_long = -19526.2251 Press = 344.0700 -Volume = 10869.8014 -SHAKE stats (type/ave/delta) on step 2115000 - 2 1.09002 3.63994e-06 - 4 0.945019 0 - 5 1.00002 5.59969e-06 - 6 109.47 0.000540688 ----------------- Step 2115000 ----- CPU = 6974.8315 (sec) ---------------- -TotEng = -3320.7190 KinEng = 702.9861 Temp = 324.5467 -PotEng = -4023.7051 E_bond = 1.0531 E_angle = 3.8440 -E_dihed = 0.7679 E_impro = 0.0000 E_vdwl = 757.7845 -E_coul = 14736.4647 E_long = -19523.6194 Press = -413.7079 -Volume = 11151.8436 -SHAKE stats (type/ave/delta) on step 2120000 - 2 1.09003 6.01434e-08 - 4 0.945022 0 - 5 1.00002 4.21365e-06 - 6 109.47 0.000355023 ----------------- Step 2120000 ----- CPU = 6992.3420 (sec) ---------------- -TotEng = -3358.6939 KinEng = 628.1869 Temp = 290.0142 -PotEng = -3986.8808 E_bond = 0.0809 E_angle = 3.8909 -E_dihed = 0.4737 E_impro = 0.0000 E_vdwl = 756.3214 -E_coul = 14776.4791 E_long = -19524.1267 Press = -77.0750 -Volume = 10988.4758 -SHAKE stats (type/ave/delta) on step 2125000 - 2 1.09004 1.39688e-06 - 4 0.945033 0 - 5 1.00004 8.36892e-06 - 6 109.47 0.000637547 ----------------- Step 2125000 ----- CPU = 7009.1791 (sec) ---------------- -TotEng = -3357.8357 KinEng = 672.5182 Temp = 310.4806 -PotEng = -4030.3539 E_bond = 0.3069 E_angle = 4.3198 -E_dihed = 0.4194 E_impro = 0.0000 E_vdwl = 799.1236 -E_coul = 14685.4235 E_long = -19519.9470 Press = 474.1666 -Volume = 11098.2660 -SHAKE stats (type/ave/delta) on step 2130000 - 2 1.08989 7.50751e-07 - 4 0.944907 0 - 5 0.999902 4.48291e-06 - 6 109.47 0.00043819 ----------------- Step 2130000 ----- CPU = 7024.7512 (sec) ---------------- -TotEng = -3451.2447 KinEng = 621.3881 Temp = 286.8754 -PotEng = -4072.6328 E_bond = 0.3143 E_angle = 5.0840 -E_dihed = 0.1145 E_impro = 0.0000 E_vdwl = 752.6863 -E_coul = 14691.2643 E_long = -19522.0962 Press = -676.1134 -Volume = 10890.6550 -SHAKE stats (type/ave/delta) on step 2135000 - 2 1.09011 2.11322e-06 - 4 0.945094 0 - 5 1.0001 7.09857e-06 - 6 109.47 0.000725092 ----------------- Step 2135000 ----- CPU = 7040.3989 (sec) ---------------- -TotEng = -3348.0534 KinEng = 654.3065 Temp = 302.0728 -PotEng = -4002.3599 E_bond = 0.1847 E_angle = 3.1717 -E_dihed = 0.1816 E_impro = 0.0000 E_vdwl = 768.4698 -E_coul = 14749.8712 E_long = -19524.2390 Press = -2.7210 -Volume = 11152.4215 -SHAKE stats (type/ave/delta) on step 2140000 - 2 1.09005 9.04001e-07 - 4 0.945042 0 - 5 1.00005 1.01002e-05 - 6 109.47 0.000528545 ----------------- Step 2140000 ----- CPU = 7056.1468 (sec) ---------------- -TotEng = -3379.6237 KinEng = 615.0269 Temp = 283.9387 -PotEng = -3994.6507 E_bond = 0.1706 E_angle = 6.0624 -E_dihed = 1.6325 E_impro = 0.0000 E_vdwl = 790.8089 -E_coul = 14729.1613 E_long = -19522.4863 Press = 641.2852 -Volume = 10966.6597 -SHAKE stats (type/ave/delta) on step 2145000 - 2 1.09 2.7391e-06 - 4 0.945 0 - 5 1 2.09252e-05 - 6 109.47 0.00153386 ----------------- Step 2145000 ----- CPU = 7072.3393 (sec) ---------------- -TotEng = -3331.2090 KinEng = 676.4462 Temp = 312.2941 -PotEng = -4007.6553 E_bond = 0.2920 E_angle = 9.0816 -E_dihed = 0.9216 E_impro = 0.0000 E_vdwl = 694.6891 -E_coul = 14808.7487 E_long = -19521.3884 Press = -1302.1390 -Volume = 11054.6601 -SHAKE stats (type/ave/delta) on step 2150000 - 2 1.09005 4.022e-06 - 4 0.945046 0 - 5 1.00005 1.29247e-05 - 6 109.47 0.000716936 ----------------- Step 2150000 ----- CPU = 7088.1668 (sec) ---------------- -TotEng = -3340.9549 KinEng = 668.3069 Temp = 308.5364 -PotEng = -4009.2619 E_bond = 0.2767 E_angle = 4.4910 -E_dihed = 0.1107 E_impro = 0.0000 E_vdwl = 734.4168 -E_coul = 14775.9905 E_long = -19524.5475 Press = -971.9506 -Volume = 11335.0670 -SHAKE stats (type/ave/delta) on step 2155000 - 2 1.08996 1.0202e-06 - 4 0.944965 0 - 5 0.999963 5.72661e-06 - 6 109.47 0.000677354 ----------------- Step 2155000 ----- CPU = 7105.1827 (sec) ---------------- -TotEng = -3324.2290 KinEng = 666.6399 Temp = 307.7668 -PotEng = -3990.8689 E_bond = 0.1825 E_angle = 5.1502 -E_dihed = 1.8244 E_impro = 0.0000 E_vdwl = 766.3945 -E_coul = 14760.0167 E_long = -19524.4372 Press = 115.9336 -Volume = 11113.4450 -SHAKE stats (type/ave/delta) on step 2160000 - 2 1.09001 1.08481e-06 - 4 0.945007 0 - 5 1.00001 7.71542e-06 - 6 109.47 0.000775882 ----------------- Step 2160000 ----- CPU = 7122.2283 (sec) ---------------- -TotEng = -3332.6393 KinEng = 698.9042 Temp = 322.6622 -PotEng = -4031.5436 E_bond = 0.8156 E_angle = 3.9574 -E_dihed = 0.3880 E_impro = 0.0000 E_vdwl = 813.4880 -E_coul = 14675.6290 E_long = -19525.8216 Press = 1563.3165 -Volume = 10799.4450 -SHAKE stats (type/ave/delta) on step 2165000 - 2 1.08994 1.75257e-06 - 4 0.944945 0 - 5 0.999942 6.71263e-06 - 6 109.47 0.000806961 ----------------- Step 2165000 ----- CPU = 7139.3832 (sec) ---------------- -TotEng = -3367.0269 KinEng = 630.2441 Temp = 290.9640 -PotEng = -3997.2710 E_bond = 1.4872 E_angle = 3.3062 -E_dihed = 0.5196 E_impro = 0.0000 E_vdwl = 774.9145 -E_coul = 14745.3559 E_long = -19522.8545 Press = 751.6042 -Volume = 10730.7561 -SHAKE stats (type/ave/delta) on step 2170000 - 2 1.08993 1.38216e-06 - 4 0.944943 0 - 5 0.999941 6.91707e-06 - 6 109.47 0.00060104 ----------------- Step 2170000 ----- CPU = 7156.1793 (sec) ---------------- -TotEng = -3440.3684 KinEng = 629.5128 Temp = 290.6264 -PotEng = -4069.8811 E_bond = 0.3147 E_angle = 3.6641 -E_dihed = 0.5149 E_impro = 0.0000 E_vdwl = 746.8500 -E_coul = 14705.3203 E_long = -19526.5451 Press = -811.2938 -Volume = 10976.9491 -SHAKE stats (type/ave/delta) on step 2175000 - 2 1.09 6.67501e-07 - 4 0.945004 0 - 5 1 4.29501e-06 - 6 109.47 0.000409526 ----------------- Step 2175000 ----- CPU = 7172.6258 (sec) ---------------- -TotEng = -3469.8236 KinEng = 630.1748 Temp = 290.9320 -PotEng = -4099.9985 E_bond = 0.1305 E_angle = 6.4855 -E_dihed = 0.9457 E_impro = 0.0000 E_vdwl = 787.1722 -E_coul = 14630.7723 E_long = -19525.5046 Press = -188.9743 -Volume = 11061.0218 -SHAKE stats (type/ave/delta) on step 2180000 - 2 1.09005 8.62991e-07 - 4 0.945044 1.66533e-15 - 5 1.00005 9.05559e-06 - 6 109.47 0.000756522 ----------------- Step 2180000 ----- CPU = 7189.1257 (sec) ---------------- -TotEng = -3398.8676 KinEng = 634.3167 Temp = 292.8442 -PotEng = -4033.1843 E_bond = 1.2974 E_angle = 3.9600 -E_dihed = 1.1222 E_impro = 0.0000 E_vdwl = 765.7818 -E_coul = 14719.2805 E_long = -19524.6262 Press = 281.9714 -Volume = 10697.7050 -SHAKE stats (type/ave/delta) on step 2185000 - 2 1.08995 2.52484e-06 - 4 0.944958 0 - 5 0.999956 7.60722e-06 - 6 109.47 0.00100897 ----------------- Step 2185000 ----- CPU = 7205.9280 (sec) ---------------- -TotEng = -3399.5591 KinEng = 646.5028 Temp = 298.4701 -PotEng = -4046.0619 E_bond = 1.0313 E_angle = 2.9524 -E_dihed = 1.1550 E_impro = 0.0000 E_vdwl = 793.5096 -E_coul = 14680.4549 E_long = -19525.1651 Press = 465.2516 -Volume = 10894.3215 -SHAKE stats (type/ave/delta) on step 2190000 - 2 1.09004 2.50931e-06 - 4 0.945038 0 - 5 1.00004 1.17136e-05 - 6 109.47 0.00113562 ----------------- Step 2190000 ----- CPU = 7222.7827 (sec) ---------------- -TotEng = -3362.1308 KinEng = 654.0801 Temp = 301.9683 -PotEng = -4016.2109 E_bond = 0.0471 E_angle = 3.6751 -E_dihed = 0.2707 E_impro = 0.0000 E_vdwl = 738.6552 -E_coul = 14765.5484 E_long = -19524.4074 Press = -448.7547 -Volume = 11001.4083 -SHAKE stats (type/ave/delta) on step 2195000 - 2 1.08991 3.33523e-07 - 4 0.944923 0 - 5 0.99992 5.25494e-06 - 6 109.47 0.000356608 ----------------- Step 2195000 ----- CPU = 7239.6378 (sec) ---------------- -TotEng = -3365.7916 KinEng = 647.7705 Temp = 299.0554 -PotEng = -4013.5620 E_bond = 1.4676 E_angle = 4.8451 -E_dihed = 0.5588 E_impro = 0.0000 E_vdwl = 754.2631 -E_coul = 14750.8128 E_long = -19525.5095 Press = -271.6425 -Volume = 11009.0411 -SHAKE stats (type/ave/delta) on step 2200000 - 2 1.09008 1.63836e-07 - 4 0.945069 0 - 5 1.00007 4.47489e-06 - 6 109.47 0.000447775 ----------------- Step 2200000 ----- CPU = 7256.8395 (sec) ---------------- -TotEng = -3369.9160 KinEng = 640.1175 Temp = 295.5222 -PotEng = -4010.0335 E_bond = 0.0814 E_angle = 2.2880 -E_dihed = 0.4768 E_impro = 0.0000 E_vdwl = 701.5683 -E_coul = 14808.9002 E_long = -19523.3482 Press = -1385.0053 -Volume = 11071.9891 -SHAKE stats (type/ave/delta) on step 2205000 - 2 1.08986 1.40417e-06 - 4 0.944883 0 - 5 0.999876 6.48709e-06 - 6 109.47 0.000537868 ----------------- Step 2205000 ----- CPU = 7273.9617 (sec) ---------------- -TotEng = -3382.8664 KinEng = 634.0431 Temp = 292.7179 -PotEng = -4016.9095 E_bond = 1.3530 E_angle = 3.5088 -E_dihed = 0.3763 E_impro = 0.0000 E_vdwl = 774.2741 -E_coul = 14728.6022 E_long = -19525.0239 Press = 239.3187 -Volume = 10983.1890 -SHAKE stats (type/ave/delta) on step 2210000 - 2 1.09002 1.20484e-06 - 4 0.945018 0 - 5 1.00002 6.56433e-06 - 6 109.47 0.000534088 ----------------- Step 2210000 ----- CPU = 7291.0144 (sec) ---------------- -TotEng = -3456.9988 KinEng = 617.9761 Temp = 285.3002 -PotEng = -4074.9749 E_bond = 0.3347 E_angle = 2.2581 -E_dihed = 0.3391 E_impro = 0.0000 E_vdwl = 784.8147 -E_coul = 14661.4542 E_long = -19524.1757 Press = -118.3040 -Volume = 10952.6610 -SHAKE stats (type/ave/delta) on step 2215000 - 2 1.08998 5.29171e-06 - 4 0.944986 0 - 5 0.999985 1.7662e-05 - 6 109.47 0.00114476 ----------------- Step 2215000 ----- CPU = 7308.4239 (sec) ---------------- -TotEng = -3329.0436 KinEng = 667.7175 Temp = 308.2643 -PotEng = -3996.7611 E_bond = 0.8195 E_angle = 3.2551 -E_dihed = 0.1884 E_impro = 0.0000 E_vdwl = 744.5245 -E_coul = 14780.8211 E_long = -19526.3698 Press = -413.5902 -Volume = 11273.5372 -SHAKE stats (type/ave/delta) on step 2220000 - 2 1.09003 2.78121e-06 - 4 0.945026 0 - 5 1.00003 7.07922e-06 - 6 109.47 0.00058961 ----------------- Step 2220000 ----- CPU = 7325.2293 (sec) ---------------- -TotEng = -3417.5170 KinEng = 643.4033 Temp = 297.0392 -PotEng = -4060.9203 E_bond = 0.6463 E_angle = 3.0264 -E_dihed = 1.1957 E_impro = 0.0000 E_vdwl = 795.4078 -E_coul = 14664.3846 E_long = -19525.5811 Press = 351.0519 -Volume = 10964.0263 -SHAKE stats (type/ave/delta) on step 2225000 - 2 1.08991 6.8462e-07 - 4 0.944923 0 - 5 0.99992 4.46818e-06 - 6 109.47 0.000392355 ----------------- Step 2225000 ----- CPU = 7342.0503 (sec) ---------------- -TotEng = -3411.7842 KinEng = 649.5257 Temp = 299.8657 -PotEng = -4061.3100 E_bond = 1.1757 E_angle = 1.6490 -E_dihed = 0.4729 E_impro = 0.0000 E_vdwl = 750.7067 -E_coul = 14708.7218 E_long = -19524.0361 Press = -937.6702 -Volume = 11049.5744 -SHAKE stats (type/ave/delta) on step 2230000 - 2 1.09001 1.25565e-06 - 4 0.945012 1.66533e-15 - 5 1.00001 6.00831e-06 - 6 109.47 0.000613512 ----------------- Step 2230000 ----- CPU = 7358.6420 (sec) ---------------- -TotEng = -3342.8238 KinEng = 691.7660 Temp = 319.3667 -PotEng = -4034.5898 E_bond = 2.8983 E_angle = 4.2297 -E_dihed = 0.1657 E_impro = 0.0000 E_vdwl = 744.4355 -E_coul = 14737.0888 E_long = -19523.4077 Press = -918.0102 -Volume = 11175.0908 -SHAKE stats (type/ave/delta) on step 2235000 - 2 1.09005 2.09696e-07 - 4 0.945046 1.22125e-15 - 5 1.00005 4.89321e-06 - 6 109.47 0.000432911 ----------------- Step 2235000 ----- CPU = 7375.3460 (sec) ---------------- -TotEng = -3419.2777 KinEng = 635.6317 Temp = 293.4513 -PotEng = -4054.9094 E_bond = 1.5120 E_angle = 5.3933 -E_dihed = 0.4271 E_impro = 0.0000 E_vdwl = 761.9466 -E_coul = 14700.9921 E_long = -19525.1804 Press = -223.8503 -Volume = 10771.7565 -SHAKE stats (type/ave/delta) on step 2240000 - 2 1.08991 2.39835e-06 - 4 0.944922 0 - 5 0.999919 6.51317e-06 - 6 109.47 0.000553718 ----------------- Step 2240000 ----- CPU = 7392.0380 (sec) ---------------- -TotEng = -3316.8877 KinEng = 657.5131 Temp = 303.5532 -PotEng = -3974.4009 E_bond = 0.2509 E_angle = 5.7872 -E_dihed = 0.6543 E_impro = 0.0000 E_vdwl = 757.4825 -E_coul = 14785.3174 E_long = -19523.8931 Press = 213.4120 -Volume = 11010.6301 -SHAKE stats (type/ave/delta) on step 2245000 - 2 1.0899 7.95115e-07 - 4 0.944909 0 - 5 0.999904 4.85049e-06 - 6 109.47 0.000477436 ----------------- Step 2245000 ----- CPU = 7408.7462 (sec) ---------------- -TotEng = -3377.0762 KinEng = 671.6469 Temp = 310.0784 -PotEng = -4048.7231 E_bond = 0.4786 E_angle = 5.2104 -E_dihed = 1.2317 E_impro = 0.0000 E_vdwl = 811.0081 -E_coul = 14660.2509 E_long = -19526.9028 Press = 634.6452 -Volume = 11058.1359 -SHAKE stats (type/ave/delta) on step 2250000 - 2 1.09008 2.37584e-06 - 4 0.945067 0 - 5 1.00007 1.24831e-05 - 6 109.47 0.000688337 ----------------- Step 2250000 ----- CPU = 7425.6178 (sec) ---------------- -TotEng = -3415.6311 KinEng = 620.1605 Temp = 286.3087 -PotEng = -4035.7916 E_bond = 0.0073 E_angle = 3.4544 -E_dihed = 2.0128 E_impro = 0.0000 E_vdwl = 765.8996 -E_coul = 14717.8608 E_long = -19525.0264 Press = -196.7652 -Volume = 10962.1762 -SHAKE stats (type/ave/delta) on step 2255000 - 2 1.08996 5.43887e-07 - 4 0.944967 0 - 5 0.999966 4.99675e-06 - 6 109.47 0.000483831 ----------------- Step 2255000 ----- CPU = 7441.5412 (sec) ---------------- -TotEng = -3372.1546 KinEng = 661.6780 Temp = 305.4760 -PotEng = -4033.8326 E_bond = 0.4658 E_angle = 3.6639 -E_dihed = 0.0728 E_impro = 0.0000 E_vdwl = 773.0667 -E_coul = 14712.1688 E_long = -19523.2705 Press = 108.5527 -Volume = 10940.8818 -SHAKE stats (type/ave/delta) on step 2260000 - 2 1.08998 2.05938e-06 - 4 0.944985 0 - 5 0.999985 5.92273e-06 - 6 109.47 0.000753611 ----------------- Step 2260000 ----- CPU = 7457.2541 (sec) ---------------- -TotEng = -3342.3663 KinEng = 653.0789 Temp = 301.5061 -PotEng = -3995.4453 E_bond = 0.0171 E_angle = 4.0003 -E_dihed = 0.5917 E_impro = 0.0000 E_vdwl = 776.4476 -E_coul = 14746.7028 E_long = -19523.2048 Press = 231.7422 -Volume = 11079.2112 -SHAKE stats (type/ave/delta) on step 2265000 - 2 1.08998 1.50027e-06 - 4 0.944987 0 - 5 0.999987 4.31318e-06 - 6 109.47 0.00036787 ----------------- Step 2265000 ----- CPU = 7472.9572 (sec) ---------------- -TotEng = -3327.4005 KinEng = 681.4681 Temp = 314.6125 -PotEng = -4008.8686 E_bond = 0.3567 E_angle = 4.9960 -E_dihed = 2.3923 E_impro = 0.0000 E_vdwl = 746.4300 -E_coul = 14758.8299 E_long = -19521.8735 Press = 54.7403 -Volume = 10808.9322 -SHAKE stats (type/ave/delta) on step 2270000 - 2 1.08996 5.89205e-07 - 4 0.944962 0 - 5 0.999961 5.9866e-06 - 6 109.47 0.000459733 ----------------- Step 2270000 ----- CPU = 7488.3026 (sec) ---------------- -TotEng = -3399.7965 KinEng = 600.7652 Temp = 277.3545 -PotEng = -4000.5616 E_bond = 0.4610 E_angle = 2.8930 -E_dihed = 1.1930 E_impro = 0.0000 E_vdwl = 763.1450 -E_coul = 14754.6997 E_long = -19522.9534 Press = 260.8079 -Volume = 10855.2044 -SHAKE stats (type/ave/delta) on step 2275000 - 2 1.08996 1.80698e-06 - 4 0.944967 0 - 5 0.999966 1.60425e-05 - 6 109.47 0.00121607 ----------------- Step 2275000 ----- CPU = 7503.8613 (sec) ---------------- -TotEng = -3351.3263 KinEng = 650.2607 Temp = 300.2050 -PotEng = -4001.5870 E_bond = 0.0779 E_angle = 1.2239 -E_dihed = 0.0827 E_impro = 0.0000 E_vdwl = 741.8126 -E_coul = 14780.5831 E_long = -19525.3672 Press = -617.6337 -Volume = 11216.5405 -SHAKE stats (type/ave/delta) on step 2280000 - 2 1.09 4.3796e-07 - 4 0.945 0 - 5 1 6.7495e-06 - 6 109.47 0.000606573 ----------------- Step 2280000 ----- CPU = 7520.8686 (sec) ---------------- -TotEng = -3416.4506 KinEng = 625.9926 Temp = 289.0012 -PotEng = -4042.4431 E_bond = 0.0299 E_angle = 3.1447 -E_dihed = 0.4727 E_impro = 0.0000 E_vdwl = 781.6755 -E_coul = 14695.7909 E_long = -19523.5569 Press = 199.5977 -Volume = 10965.2360 -SHAKE stats (type/ave/delta) on step 2285000 - 2 1.09011 1.29915e-06 - 4 0.945091 0 - 5 1.0001 8.79736e-06 - 6 109.47 0.000725353 ----------------- Step 2285000 ----- CPU = 7537.4992 (sec) ---------------- -TotEng = -3400.6935 KinEng = 636.0727 Temp = 293.6549 -PotEng = -4036.7662 E_bond = 0.8570 E_angle = 2.1738 -E_dihed = 1.0121 E_impro = 0.0000 E_vdwl = 742.4221 -E_coul = 14740.8050 E_long = -19524.0363 Press = -821.9771 -Volume = 11041.7466 -SHAKE stats (type/ave/delta) on step 2290000 - 2 1.08983 4.48892e-07 - 4 0.944855 0 - 5 0.999847 3.8455e-06 - 6 109.47 0.000361219 ----------------- Step 2290000 ----- CPU = 7554.4801 (sec) ---------------- -TotEng = -3373.7777 KinEng = 671.2037 Temp = 309.8738 -PotEng = -4044.9814 E_bond = 0.0778 E_angle = 2.4518 -E_dihed = 0.2016 E_impro = 0.0000 E_vdwl = 773.2252 -E_coul = 14702.5294 E_long = -19523.4672 Press = 351.5607 -Volume = 10767.6354 -SHAKE stats (type/ave/delta) on step 2295000 - 2 1.09001 9.32835e-08 - 4 0.945006 0 - 5 1.00001 4.04803e-06 - 6 109.47 0.00036962 ----------------- Step 2295000 ----- CPU = 7571.7256 (sec) ---------------- -TotEng = -3341.0923 KinEng = 660.3695 Temp = 304.8720 -PotEng = -4001.4619 E_bond = 0.4047 E_angle = 3.0693 -E_dihed = 1.3052 E_impro = 0.0000 E_vdwl = 769.0327 -E_coul = 14746.0427 E_long = -19521.3165 Press = 267.3597 -Volume = 10854.3910 -SHAKE stats (type/ave/delta) on step 2300000 - 2 1.08999 9.64321e-07 - 4 0.944995 0 - 5 0.999995 7.41289e-06 - 6 109.47 0.000568952 ----------------- Step 2300000 ----- CPU = 7588.2639 (sec) ---------------- -TotEng = -3399.9520 KinEng = 621.2770 Temp = 286.8241 -PotEng = -4021.2290 E_bond = 0.2563 E_angle = 2.6865 -E_dihed = 0.6389 E_impro = 0.0000 E_vdwl = 727.4045 -E_coul = 14774.0689 E_long = -19526.2841 Press = -1132.4637 -Volume = 11256.1706 -SHAKE stats (type/ave/delta) on step 2305000 - 2 1.08998 2.13698e-06 - 4 0.944985 0 - 5 0.999985 5.21219e-06 - 6 109.47 0.000537912 ----------------- Step 2305000 ----- CPU = 7604.3712 (sec) ---------------- -TotEng = -3358.8128 KinEng = 682.4018 Temp = 315.0436 -PotEng = -4041.2146 E_bond = 0.1290 E_angle = 4.0630 -E_dihed = 1.2727 E_impro = 0.0000 E_vdwl = 775.6084 -E_coul = 14702.6465 E_long = -19524.9343 Press = 37.4256 -Volume = 11049.8833 -SHAKE stats (type/ave/delta) on step 2310000 - 2 1.08996 1.23584e-06 - 4 0.944963 0 - 5 0.999962 4.09401e-06 - 6 109.47 0.00049623 ----------------- Step 2310000 ----- CPU = 7620.5731 (sec) ---------------- -TotEng = -3360.9080 KinEng = 617.9330 Temp = 285.2803 -PotEng = -3978.8410 E_bond = 1.4262 E_angle = 3.6983 -E_dihed = 0.0867 E_impro = 0.0000 E_vdwl = 754.2350 -E_coul = 14787.9117 E_long = -19526.1990 Press = -83.8341 -Volume = 11154.6890 -SHAKE stats (type/ave/delta) on step 2315000 - 2 1.08991 2.68502e-07 - 4 0.944924 0 - 5 0.99992 4.92924e-06 - 6 109.47 0.000364364 ----------------- Step 2315000 ----- CPU = 7636.8741 (sec) ---------------- -TotEng = -3380.7274 KinEng = 667.6914 Temp = 308.2522 -PotEng = -4048.4187 E_bond = 1.0426 E_angle = 5.3748 -E_dihed = 0.3250 E_impro = 0.0000 E_vdwl = 797.6668 -E_coul = 14672.5530 E_long = -19525.3809 Press = 453.3364 -Volume = 10954.8819 -SHAKE stats (type/ave/delta) on step 2320000 - 2 1.08997 3.1966e-06 - 4 0.944974 0 - 5 0.999974 6.81053e-06 - 6 109.47 0.000768356 ----------------- Step 2320000 ----- CPU = 7653.2585 (sec) ---------------- -TotEng = -3368.8714 KinEng = 674.6270 Temp = 311.4542 -PotEng = -4043.4984 E_bond = 1.1388 E_angle = 5.2463 -E_dihed = 1.6567 E_impro = 0.0000 E_vdwl = 752.4293 -E_coul = 14721.7746 E_long = -19525.7443 Press = -427.4773 -Volume = 10993.5787 -SHAKE stats (type/ave/delta) on step 2325000 - 2 1.09009 2.07192e-06 - 4 0.945074 0 - 5 1.00008 6.17944e-06 - 6 109.47 0.00049149 ----------------- Step 2325000 ----- CPU = 7669.6143 (sec) ---------------- -TotEng = -3414.6586 KinEng = 634.7394 Temp = 293.0393 -PotEng = -4049.3980 E_bond = 0.2845 E_angle = 3.7730 -E_dihed = 0.0399 E_impro = 0.0000 E_vdwl = 754.4113 -E_coul = 14716.7735 E_long = -19524.6802 Press = -98.3885 -Volume = 10555.3246 -SHAKE stats (type/ave/delta) on step 2330000 - 2 1.08996 9.07514e-07 - 4 0.94497 0 - 5 0.999968 3.63818e-06 - 6 109.47 0.000354044 ----------------- Step 2330000 ----- CPU = 7686.0737 (sec) ---------------- -TotEng = -3368.9121 KinEng = 660.0258 Temp = 304.7133 -PotEng = -4028.9379 E_bond = 0.4773 E_angle = 4.1917 -E_dihed = 0.6033 E_impro = 0.0000 E_vdwl = 752.7427 -E_coul = 14738.5713 E_long = -19525.5241 Press = -25.7537 -Volume = 10733.8236 -SHAKE stats (type/ave/delta) on step 2335000 - 2 1.09003 1.64657e-06 - 4 0.945023 0 - 5 1.00002 8.99136e-06 - 6 109.47 0.00073786 ----------------- Step 2335000 ----- CPU = 7702.4580 (sec) ---------------- -TotEng = -3344.9516 KinEng = 646.3029 Temp = 298.3778 -PotEng = -3991.2545 E_bond = 0.0519 E_angle = 2.3062 -E_dihed = 0.1041 E_impro = 0.0000 E_vdwl = 717.8616 -E_coul = 14813.2607 E_long = -19524.8390 Press = -525.4858 -Volume = 10946.2165 -SHAKE stats (type/ave/delta) on step 2340000 - 2 1.09008 2.85029e-07 - 4 0.945069 0 - 5 1.00007 4.68959e-06 - 6 109.47 0.000406733 ----------------- Step 2340000 ----- CPU = 7719.4792 (sec) ---------------- -TotEng = -3419.1697 KinEng = 652.1707 Temp = 301.0868 -PotEng = -4071.3404 E_bond = 0.1184 E_angle = 3.7498 -E_dihed = 0.3422 E_impro = 0.0000 E_vdwl = 786.5298 -E_coul = 14662.9515 E_long = -19525.0321 Press = -361.6710 -Volume = 11008.9967 -SHAKE stats (type/ave/delta) on step 2345000 - 2 1.09003 1.83286e-06 - 4 0.945029 0 - 5 1.00003 1.09152e-05 - 6 109.47 0.00110948 ----------------- Step 2345000 ----- CPU = 7736.1460 (sec) ---------------- -TotEng = -3385.9796 KinEng = 652.5993 Temp = 301.2847 -PotEng = -4038.5789 E_bond = 0.3419 E_angle = 3.3658 -E_dihed = 1.0882 E_impro = 0.0000 E_vdwl = 750.7891 -E_coul = 14730.9367 E_long = -19525.1007 Press = -593.3557 -Volume = 11073.2603 -SHAKE stats (type/ave/delta) on step 2350000 - 2 1.09 3.27511e-06 - 4 0.945004 0 - 5 1 7.16436e-06 - 6 109.47 0.000848847 ----------------- Step 2350000 ----- CPU = 7752.9427 (sec) ---------------- -TotEng = -3322.7004 KinEng = 672.5974 Temp = 310.5172 -PotEng = -3995.2978 E_bond = 0.1017 E_angle = 2.1572 -E_dihed = 0.4190 E_impro = 0.0000 E_vdwl = 691.0776 -E_coul = 14834.8544 E_long = -19523.9078 Press = -1024.0783 -Volume = 10880.0503 -SHAKE stats (type/ave/delta) on step 2355000 - 2 1.0901 8.42599e-08 - 4 0.945083 0 - 5 1.00009 3.81834e-06 - 6 109.47 0.000354101 ----------------- Step 2355000 ----- CPU = 7769.6878 (sec) ---------------- -TotEng = -3383.0976 KinEng = 659.5790 Temp = 304.5070 -PotEng = -4042.6766 E_bond = 0.1701 E_angle = 3.7119 -E_dihed = 1.4067 E_impro = 0.0000 E_vdwl = 761.3503 -E_coul = 14712.6489 E_long = -19521.9646 Press = -40.9587 -Volume = 10753.0607 -SHAKE stats (type/ave/delta) on step 2360000 - 2 1.09011 4.02983e-06 - 4 0.945095 0 - 5 1.0001 1.39973e-05 - 6 109.47 0.000911942 ----------------- Step 2360000 ----- CPU = 7786.5968 (sec) ---------------- -TotEng = -3320.2992 KinEng = 696.4966 Temp = 321.5507 -PotEng = -4016.7958 E_bond = 0.0997 E_angle = 3.2410 -E_dihed = 0.1185 E_impro = 0.0000 E_vdwl = 771.3212 -E_coul = 14731.9029 E_long = -19523.4791 Press = 80.3958 -Volume = 10960.7997 -SHAKE stats (type/ave/delta) on step 2365000 - 2 1.09 8.15296e-07 - 4 0.945003 0 - 5 1 9.56751e-06 - 6 109.47 0.000728504 ----------------- Step 2365000 ----- CPU = 7803.6889 (sec) ---------------- -TotEng = -3311.5648 KinEng = 668.5212 Temp = 308.6353 -PotEng = -3980.0860 E_bond = 0.0370 E_angle = 2.5501 -E_dihed = 0.4897 E_impro = 0.0000 E_vdwl = 762.8404 -E_coul = 14778.4424 E_long = -19524.4456 Press = 284.5654 -Volume = 10963.4946 -SHAKE stats (type/ave/delta) on step 2370000 - 2 1.09001 5.79344e-07 - 4 0.945007 0 - 5 1.00001 3.73951e-06 - 6 109.47 0.000353594 ----------------- Step 2370000 ----- CPU = 7820.7459 (sec) ---------------- -TotEng = -3409.4724 KinEng = 663.7273 Temp = 306.4221 -PotEng = -4073.1997 E_bond = 0.1621 E_angle = 2.1055 -E_dihed = 0.6402 E_impro = 0.0000 E_vdwl = 758.5768 -E_coul = 14688.9133 E_long = -19523.5976 Press = -656.6770 -Volume = 10942.5463 -SHAKE stats (type/ave/delta) on step 2375000 - 2 1.08996 1.10262e-06 - 4 0.944962 0 - 5 0.99996 7.19664e-06 - 6 109.47 0.000404937 ----------------- Step 2375000 ----- CPU = 7837.7517 (sec) ---------------- -TotEng = -3376.5190 KinEng = 647.8837 Temp = 299.1077 -PotEng = -4024.4028 E_bond = 0.2539 E_angle = 3.3075 -E_dihed = 0.1879 E_impro = 0.0000 E_vdwl = 757.9585 -E_coul = 14738.0432 E_long = -19524.1539 Press = -67.0943 -Volume = 10897.4252 -SHAKE stats (type/ave/delta) on step 2380000 - 2 1.08995 9.30097e-07 - 4 0.94496 0 - 5 0.999958 7.76967e-06 - 6 109.47 0.000546457 ----------------- Step 2380000 ----- CPU = 7853.0477 (sec) ---------------- -TotEng = -3368.0751 KinEng = 653.8628 Temp = 301.8680 -PotEng = -4021.9379 E_bond = 1.0994 E_angle = 5.3212 -E_dihed = 0.3266 E_impro = 0.0000 E_vdwl = 763.9498 -E_coul = 14732.5068 E_long = -19525.1418 Press = -109.4376 -Volume = 10944.9510 -SHAKE stats (type/ave/delta) on step 2385000 - 2 1.08987 9.29752e-07 - 4 0.944887 0 - 5 0.999882 5.81673e-06 - 6 109.47 0.000465298 ----------------- Step 2385000 ----- CPU = 7868.3983 (sec) ---------------- -TotEng = -3382.5930 KinEng = 658.3421 Temp = 303.9359 -PotEng = -4040.9350 E_bond = 1.6524 E_angle = 3.4424 -E_dihed = 0.3587 E_impro = 0.0000 E_vdwl = 851.8333 -E_coul = 14627.4539 E_long = -19525.6758 Press = 1670.5634 -Volume = 10955.2415 -SHAKE stats (type/ave/delta) on step 2390000 - 2 1.08993 8.6805e-07 - 4 0.944938 0 - 5 0.999936 5.2948e-06 - 6 109.47 0.000548264 ----------------- Step 2390000 ----- CPU = 7883.6579 (sec) ---------------- -TotEng = -3326.0123 KinEng = 635.7513 Temp = 293.5065 -PotEng = -3961.7637 E_bond = 2.6008 E_angle = 6.0141 -E_dihed = 0.2345 E_impro = 0.0000 E_vdwl = 708.0928 -E_coul = 14846.8489 E_long = -19525.5548 Press = -918.9403 -Volume = 11076.0018 -SHAKE stats (type/ave/delta) on step 2395000 - 2 1.09006 1.32073e-06 - 4 0.945053 0 - 5 1.00006 7.23604e-06 - 6 109.47 0.000699858 ----------------- Step 2395000 ----- CPU = 7899.1235 (sec) ---------------- -TotEng = -3368.2674 KinEng = 660.4014 Temp = 304.8867 -PotEng = -4028.6688 E_bond = 1.2481 E_angle = 1.3343 -E_dihed = 0.4636 E_impro = 0.0000 E_vdwl = 731.9947 -E_coul = 14762.0441 E_long = -19525.7536 Press = -767.8702 -Volume = 11092.4508 -SHAKE stats (type/ave/delta) on step 2400000 - 2 1.09009 3.76484e-07 - 4 0.945075 0 - 5 1.00008 4.71543e-06 - 6 109.47 0.000380906 ----------------- Step 2400000 ----- CPU = 7914.4704 (sec) ---------------- -TotEng = -3309.2793 KinEng = 651.1281 Temp = 300.6055 -PotEng = -3960.4074 E_bond = 0.3629 E_angle = 3.5558 -E_dihed = 0.3627 E_impro = 0.0000 E_vdwl = 762.7789 -E_coul = 14795.1805 E_long = -19522.6481 Press = 399.3323 -Volume = 11034.7281 -SHAKE stats (type/ave/delta) on step 2405000 - 2 1.08997 3.76451e-07 - 4 0.944971 0 - 5 0.99997 7.48701e-06 - 6 109.47 0.000490968 ----------------- Step 2405000 ----- CPU = 7930.7518 (sec) ---------------- -TotEng = -3372.1319 KinEng = 642.2733 Temp = 296.5175 -PotEng = -4014.4053 E_bond = 0.6181 E_angle = 3.0160 -E_dihed = 0.6225 E_impro = 0.0000 E_vdwl = 799.4718 -E_coul = 14706.8003 E_long = -19524.9340 Press = 1320.4242 -Volume = 10597.2101 -SHAKE stats (type/ave/delta) on step 2410000 - 2 1.08994 9.46476e-07 - 4 0.944949 0 - 5 0.999946 5.46698e-06 - 6 109.47 0.000520235 ----------------- Step 2410000 ----- CPU = 7946.7142 (sec) ---------------- -TotEng = -3365.0954 KinEng = 624.2371 Temp = 288.1908 -PotEng = -3989.3325 E_bond = 0.0454 E_angle = 2.2937 -E_dihed = 0.2333 E_impro = 0.0000 E_vdwl = 716.8241 -E_coul = 14814.4698 E_long = -19523.1988 Press = -606.2366 -Volume = 10848.1948 -SHAKE stats (type/ave/delta) on step 2415000 - 2 1.08995 1.13831e-06 - 4 0.94496 0 - 5 0.999959 9.44972e-06 - 6 109.47 0.00104595 ----------------- Step 2415000 ----- CPU = 7962.7547 (sec) ---------------- -TotEng = -3386.0122 KinEng = 623.8781 Temp = 288.0250 -PotEng = -4009.8902 E_bond = 0.4936 E_angle = 3.4138 -E_dihed = 0.7328 E_impro = 0.0000 E_vdwl = 815.3798 -E_coul = 14695.0279 E_long = -19524.9382 Press = 891.1489 -Volume = 11175.5228 -SHAKE stats (type/ave/delta) on step 2420000 - 2 1.09006 3.34295e-07 - 4 0.945056 0 - 5 1.00006 5.35324e-06 - 6 109.47 0.000455373 ----------------- Step 2420000 ----- CPU = 7979.3106 (sec) ---------------- -TotEng = -3428.6159 KinEng = 618.9951 Temp = 285.7707 -PotEng = -4047.6110 E_bond = 0.7419 E_angle = 2.1983 -E_dihed = 1.0029 E_impro = 0.0000 E_vdwl = 821.2706 -E_coul = 14651.0115 E_long = -19523.8362 Press = 939.3754 -Volume = 10923.1823 -SHAKE stats (type/ave/delta) on step 2425000 - 2 1.09016 8.13321e-08 - 4 0.945137 0 - 5 1.00015 3.27208e-06 - 6 109.47 0.000328122 ----------------- Step 2425000 ----- CPU = 7996.1964 (sec) ---------------- -TotEng = -3328.6320 KinEng = 674.6537 Temp = 311.4665 -PotEng = -4003.2857 E_bond = 0.2144 E_angle = 4.3394 -E_dihed = 0.1263 E_impro = 0.0000 E_vdwl = 733.5522 -E_coul = 14783.2063 E_long = -19524.7244 Press = -580.4101 -Volume = 11043.4383 -SHAKE stats (type/ave/delta) on step 2430000 - 2 1.09001 7.08232e-07 - 4 0.945006 0 - 5 1.00001 5.68864e-06 - 6 109.47 0.000449183 ----------------- Step 2430000 ----- CPU = 8013.2339 (sec) ---------------- -TotEng = -3357.4644 KinEng = 650.5124 Temp = 300.3212 -PotEng = -4007.9768 E_bond = 0.5316 E_angle = 3.3694 -E_dihed = 1.5374 E_impro = 0.0000 E_vdwl = 779.4817 -E_coul = 14731.7672 E_long = -19524.6641 Press = 393.2365 -Volume = 10802.2411 -SHAKE stats (type/ave/delta) on step 2435000 - 2 1.08995 2.21424e-06 - 4 0.944958 0 - 5 0.999956 7.35947e-06 - 6 109.47 0.000791174 ----------------- Step 2435000 ----- CPU = 8030.5108 (sec) ---------------- -TotEng = -3403.2345 KinEng = 659.3468 Temp = 304.3998 -PotEng = -4062.5813 E_bond = 0.4899 E_angle = 4.7088 -E_dihed = 0.9247 E_impro = 0.0000 E_vdwl = 809.2569 -E_coul = 14645.0046 E_long = -19522.9663 Press = 666.4326 -Volume = 10960.1427 -SHAKE stats (type/ave/delta) on step 2440000 - 2 1.09002 1.96614e-06 - 4 0.945019 0 - 5 1.00002 7.93351e-06 - 6 109.47 0.000769918 ----------------- Step 2440000 ----- CPU = 8046.6812 (sec) ---------------- -TotEng = -3360.3660 KinEng = 659.6174 Temp = 304.5247 -PotEng = -4019.9834 E_bond = 0.1551 E_angle = 8.6354 -E_dihed = 0.9820 E_impro = 0.0000 E_vdwl = 776.7823 -E_coul = 14716.2670 E_long = -19522.8052 Press = 271.0160 -Volume = 10896.8951 -SHAKE stats (type/ave/delta) on step 2445000 - 2 1.08997 1.95275e-06 - 4 0.944975 0 - 5 0.999975 6.40918e-06 - 6 109.47 0.000567257 ----------------- Step 2445000 ----- CPU = 8063.3675 (sec) ---------------- -TotEng = -3409.5667 KinEng = 623.7699 Temp = 287.9750 -PotEng = -4033.3366 E_bond = 0.3090 E_angle = 4.9227 -E_dihed = 0.7364 E_impro = 0.0000 E_vdwl = 788.8962 -E_coul = 14697.4253 E_long = -19525.6262 Press = 684.1398 -Volume = 10735.0062 -SHAKE stats (type/ave/delta) on step 2450000 - 2 1.09002 4.12206e-06 - 4 0.945019 0 - 5 1.00002 9.45919e-06 - 6 109.47 0.000862958 ----------------- Step 2450000 ----- CPU = 8080.2585 (sec) ---------------- -TotEng = -3353.9753 KinEng = 661.3793 Temp = 305.3382 -PotEng = -4015.3546 E_bond = 0.4021 E_angle = 7.0058 -E_dihed = 0.4128 E_impro = 0.0000 E_vdwl = 701.2734 -E_coul = 14799.0106 E_long = -19523.4594 Press = -1176.6152 -Volume = 11055.0223 -SHAKE stats (type/ave/delta) on step 2455000 - 2 1.08994 1.14116e-06 - 4 0.944944 0 - 5 0.999942 5.28283e-06 - 6 109.47 0.000453238 ----------------- Step 2455000 ----- CPU = 8096.9692 (sec) ---------------- -TotEng = -3332.7907 KinEng = 685.6286 Temp = 316.5333 -PotEng = -4018.4193 E_bond = 0.2638 E_angle = 5.4801 -E_dihed = 0.3360 E_impro = 0.0000 E_vdwl = 760.1796 -E_coul = 14739.3877 E_long = -19524.0665 Press = 56.1842 -Volume = 10913.5152 -SHAKE stats (type/ave/delta) on step 2460000 - 2 1.08999 1.36825e-06 - 4 0.944992 0 - 5 0.999992 5.0658e-06 - 6 109.47 0.000464407 ----------------- Step 2460000 ----- CPU = 8113.5982 (sec) ---------------- -TotEng = -3367.1322 KinEng = 616.9089 Temp = 284.8076 -PotEng = -3984.0412 E_bond = 0.0589 E_angle = 3.0877 -E_dihed = 0.1654 E_impro = 0.0000 E_vdwl = 743.5311 -E_coul = 14794.2782 E_long = -19525.1624 Press = -6.1637 -Volume = 10951.9328 -SHAKE stats (type/ave/delta) on step 2465000 - 2 1.09006 1.67767e-06 - 4 0.94505 0 - 5 1.00005 5.57303e-06 - 6 109.47 0.000462166 ----------------- Step 2465000 ----- CPU = 8130.4449 (sec) ---------------- -TotEng = -3440.7430 KinEng = 617.1934 Temp = 284.9389 -PotEng = -4057.9364 E_bond = 1.2502 E_angle = 2.8815 -E_dihed = 1.0712 E_impro = 0.0000 E_vdwl = 833.7511 -E_coul = 14627.0402 E_long = -19523.9306 Press = 1593.2942 -Volume = 10713.3461 -SHAKE stats (type/ave/delta) on step 2470000 - 2 1.0899 5.35326e-07 - 4 0.944911 0 - 5 0.999906 4.45796e-06 - 6 109.47 0.000374872 ----------------- Step 2470000 ----- CPU = 8147.2834 (sec) ---------------- -TotEng = -3358.4435 KinEng = 646.9547 Temp = 298.6788 -PotEng = -4005.3982 E_bond = 0.4686 E_angle = 2.8292 -E_dihed = 0.3587 E_impro = 0.0000 E_vdwl = 764.9961 -E_coul = 14752.2650 E_long = -19526.3158 Press = 191.0275 -Volume = 10985.2779 -SHAKE stats (type/ave/delta) on step 2475000 - 2 1.08995 2.07454e-06 - 4 0.944956 0 - 5 0.999953 6.28707e-06 - 6 109.47 0.00074402 ----------------- Step 2475000 ----- CPU = 8164.0542 (sec) ---------------- -TotEng = -3349.6428 KinEng = 665.2020 Temp = 307.1030 -PotEng = -4014.8448 E_bond = 0.6141 E_angle = 4.5777 -E_dihed = 0.3922 E_impro = 0.0000 E_vdwl = 813.7039 -E_coul = 14689.8375 E_long = -19523.9702 Press = 972.0023 -Volume = 11089.8628 -SHAKE stats (type/ave/delta) on step 2480000 - 2 1.09013 2.10709e-06 - 4 0.945111 0 - 5 1.00012 5.28726e-06 - 6 109.47 0.000549985 ----------------- Step 2480000 ----- CPU = 8180.5396 (sec) ---------------- -TotEng = -3396.6120 KinEng = 612.9993 Temp = 283.0026 -PotEng = -4009.6113 E_bond = 0.0495 E_angle = 5.0486 -E_dihed = 0.7271 E_impro = 0.0000 E_vdwl = 800.5533 -E_coul = 14710.6880 E_long = -19526.6777 Press = 764.2428 -Volume = 10931.2764 -SHAKE stats (type/ave/delta) on step 2485000 - 2 1.08997 2.40774e-06 - 4 0.944976 0 - 5 0.999976 6.63149e-06 - 6 109.47 0.000853951 ----------------- Step 2485000 ----- CPU = 8196.9148 (sec) ---------------- -TotEng = -3335.2532 KinEng = 663.5231 Temp = 306.3279 -PotEng = -3998.7763 E_bond = 0.0407 E_angle = 5.7371 -E_dihed = 0.9477 E_impro = 0.0000 E_vdwl = 767.9866 -E_coul = 14750.4102 E_long = -19523.8986 Press = 283.9377 -Volume = 11045.6976 -SHAKE stats (type/ave/delta) on step 2490000 - 2 1.08992 2.11742e-06 - 4 0.94493 0 - 5 0.999926 8.55577e-06 - 6 109.47 0.000759038 ----------------- Step 2490000 ----- CPU = 8213.2809 (sec) ---------------- -TotEng = -3328.3075 KinEng = 654.1394 Temp = 301.9957 -PotEng = -3982.4469 E_bond = 0.0283 E_angle = 4.4490 -E_dihed = 0.7149 E_impro = 0.0000 E_vdwl = 769.0748 -E_coul = 14768.6967 E_long = -19525.4106 Press = 57.9365 -Volume = 11118.3115 -SHAKE stats (type/ave/delta) on step 2495000 - 2 1.09004 1.24516e-07 - 4 0.945031 0 - 5 1.00003 3.68079e-06 - 6 109.47 0.000353323 ----------------- Step 2495000 ----- CPU = 8230.1357 (sec) ---------------- -TotEng = -3431.7969 KinEng = 637.8903 Temp = 294.4940 -PotEng = -4069.6872 E_bond = 0.3042 E_angle = 2.4290 -E_dihed = 2.1077 E_impro = 0.0000 E_vdwl = 793.1041 -E_coul = 14657.7688 E_long = -19525.4010 Press = 206.8309 -Volume = 10811.2197 -SHAKE stats (type/ave/delta) on step 2500000 - 2 1.09009 2.16912e-06 - 4 0.945081 0 - 5 1.00009 8.43249e-06 - 6 109.47 0.000802281 ----------------- Step 2500000 ----- CPU = 8246.7399 (sec) ---------------- -TotEng = -3407.5670 KinEng = 614.0678 Temp = 283.4959 -PotEng = -4021.6348 E_bond = 0.1065 E_angle = 2.2100 -E_dihed = 1.0090 E_impro = 0.0000 E_vdwl = 694.6476 -E_coul = 14802.9104 E_long = -19522.5184 Press = -1612.9027 -Volume = 11069.8617 -Loop time of 8246.74 on 6 procs for 2500000 steps with 1090 atoms - -Pair time (%) = 4668.81 (56.614) -Bond time (%) = 13.635 (0.165338) -Kspce time (%) = 1262.9 (15.314) -Neigh time (%) = 688.164 (8.34468) -Comm time (%) = 583.322 (7.07337) -Outpt time (%) = 0.0949645 (0.00115154) -Other time (%) = 1029.81 (12.4875) - -Nlocal: 181.667 ave 193 max 170 min -Histogram: 1 0 1 0 0 2 1 0 0 1 -Nghost: 4813.33 ave 4893 max 4736 min -Histogram: 1 1 0 0 0 1 2 0 0 1 -Neighs: 64773.3 ave 68618 max 59375 min -Histogram: 1 0 0 1 1 0 0 1 0 2 - -Total # of neighbors = 388640 -Ave neighs/atom = 356.55 -Ave special neighs/atom = 2.05872 -Neighbor list builds = 206212 -Dangerous builds = 33124 - -write_restart restart.*.lmp -PPPM initialization ... - G vector (1/distance) = 0.267244 - grid = 12 12 12 - stencil order = 5 - estimated absolute RMS force accuracy = 0.026276 - estimated relative force accuracy = 7.91294e-05 - using double precision FFTs - 3d grid and FFT values/proc = 2717 288 -write_data data.*.lmp -PPPM initialization ... - G vector (1/distance) = 0.267244 - grid = 12 12 12 - stencil order = 5 - estimated absolute RMS force accuracy = 0.026276 - estimated relative force accuracy = 7.91294e-05 - using double precision FFTs - 3d grid and FFT values/proc = 2717 288 diff --git a/examples/USER/fep/CC-CO/fep01/data.0.lmp b/examples/USER/fep/CC-CO/fep01/data.0.lmp deleted file mode 100644 index f951862a7b..0000000000 --- a/examples/USER/fep/CC-CO/fep01/data.0.lmp +++ /dev/null @@ -1,2275 +0,0 @@ -created by fftool - -1090 atoms -729 bonds -377 angles -16 dihedrals - -8 atom types -5 bond types -6 angle types -4 dihedral types - --13.443762 13.443762 xlo xhi --13.443762 13.443762 ylo yhi --13.443762 13.443762 zlo zhi - -Masses - - 1 12.011 # C-CO - 2 12.011 # C-D - 3 1.008 # H-D - 4 1.008 # H-H1 - 5 15.999 # OHD- - 6 1.008 # HOD- - 7 1.008 # Hw - 8 15.999 # Ow - -Bond Coeffs - - 1 268.0 1.529 # CT-CT - 2 340.0 1.090 # HC-CT - 3 320.0 1.410 # CT-OH - 4 553.0 0.945 # HO-OH - 5 517.6 1.000 # Ow-Hw - -Angle Coeffs - - 1 37.50 110.70 # HC-CT-CT - 2 50.00 0.00 # CT-CT-OH - 3 33.00 107.80 # HC-CT-HC - 4 35.00 109.50 # HC-CT-OH - 5 55.00 108.50 # CT-OH-HO - 6 37.95 109.47 # Hw-Ow-Hw - -Dihedral Coeffs - - 1 0.0000 0.0000 0.3180 0.0000 # HC-CT-CT-HC - 2 0.0000 0.0000 0.0000 0.0000 # HC-CT-CT-OH - 3 0.0000 0.0000 0.0000 0.0000 # CT-CT-OH-HO - 4 0.0000 0.0000 0.4500 0.0000 # HC-CT-OH-HO - -Atoms - - 1 1 1 -0.180 8.159277e+00 -8.121609e+00 -1.075121e+01 # C-CO CC->CO - 2 1 2 -0.180 8.201609e+00 -9.516874e+00 -1.012729e+01 # C-D CC->CO - 3 1 3 0.060 7.269180e+00 -9.706048e+00 -9.595411e+00 # H-D CC->CO - 4 1 3 0.060 8.329458e+00 -1.026259e+01 -1.091193e+01 # H-D CC->CO - 5 1 3 0.060 9.036410e+00 -9.578061e+00 -9.429099e+00 # H-D CC->CO - 6 1 4 0.060 9.091706e+00 -7.932435e+00 -1.128308e+01 # H-H1 CC->CO - 7 1 4 0.060 8.031428e+00 -7.375893e+00 -9.966567e+00 # H-H1 CC->CO - 8 1 4 0.060 7.324476e+00 -8.060422e+00 -1.144940e+01 # H-H1 CC->CO - 9 1 5 0.000 8.175736e+00 -9.404665e+00 -1.016675e+01 # OHD- CC->CO - 10 1 6 0.000 7.361988e+00 -9.553697e+00 -9.709989e+00 # HOD- CC->CO - 11 2 7 0.424 -4.872986e+00 9.157593e+00 1.141906e+01 # Hw SPCE - 12 2 8 -0.848 -5.720765e+00 9.687926e+00 1.141462e+01 # Ow SPCE - 13 2 7 0.424 -6.503120e+00 9.065564e+00 1.139041e+01 # Hw SPCE - 14 3 7 0.424 9.673693e+00 7.487003e+00 8.594682e+00 # Hw SPCE - 15 3 8 -0.848 1.015518e+01 8.361404e+00 8.654610e+00 # Ow SPCE - 16 3 7 0.424 9.601899e+00 9.076537e+00 8.227458e+00 # Hw SPCE - 17 4 7 0.424 -1.520270e+00 1.884702e+00 2.641621e+00 # Hw SPCE - 18 4 8 -0.848 -1.987250e+00 2.092154e+00 1.782033e+00 # Ow SPCE - 19 4 7 0.424 -2.975897e+00 2.095794e+00 1.932245e+00 # Hw SPCE - 20 5 7 0.424 1.125252e+01 7.285555e+00 1.139511e+01 # Hw SPCE - 21 5 8 -0.848 1.106015e+01 6.304232e+00 1.139452e+01 # Ow SPCE - 22 5 7 0.424 1.007084e+01 6.158501e+00 1.140000e+01 # Hw SPCE - 23 6 7 0.424 7.247656e+00 -4.900914e+00 8.495419e+00 # Hw SPCE - 24 6 8 -0.848 7.532208e+00 -5.859035e+00 8.527602e+00 # Ow SPCE - 25 6 7 0.424 6.723284e+00 -6.446894e+00 8.535490e+00 # Hw SPCE - 26 7 7 0.424 1.136260e+01 1.889066e+00 1.139662e+01 # Hw SPCE - 27 7 8 -0.848 1.139079e+01 2.887233e+00 1.134306e+01 # Ow SPCE - 28 7 7 0.424 1.110409e+01 3.180307e+00 1.043096e+01 # Hw SPCE - 29 8 7 0.424 -1.015598e+01 -1.139692e+01 1.112429e+01 # Hw SPCE - 30 8 8 -0.848 -9.179512e+00 -1.141638e+01 1.133908e+01 # Ow SPCE - 31 8 7 0.424 -8.841779e+00 -1.048060e+01 1.144030e+01 # Hw SPCE - 32 9 7 0.424 6.077890e+00 1.039195e+01 -4.561198e+00 # Hw SPCE - 33 9 8 -0.848 5.813886e+00 1.128495e+01 -4.925685e+00 # Ow SPCE - 34 9 7 0.424 4.824419e+00 1.140100e+01 -4.839158e+00 # Hw SPCE - 35 10 7 0.424 -9.295744e+00 6.199774e+00 1.042502e+01 # Hw SPCE - 36 10 8 -0.848 -9.521061e+00 6.606010e+00 1.131058e+01 # Ow SPCE - 37 10 7 0.424 -9.051689e+00 7.484098e+00 1.140358e+01 # Hw SPCE - 38 11 7 0.424 -1.140469e+01 -6.557267e+00 3.001760e+00 # Hw SPCE - 39 11 8 -0.848 -1.104366e+01 -7.040092e+00 2.203924e+00 # Ow SPCE - 40 11 7 0.424 -1.140276e+01 -7.973260e+00 2.188381e+00 # Hw SPCE - 41 12 7 0.424 -8.171279e+00 9.630388e+00 6.130270e-01 # Hw SPCE - 42 12 8 -0.848 -7.467745e+00 9.909738e+00 -4.042800e-02 # Ow SPCE - 43 12 7 0.424 -7.634997e+00 9.465392e+00 -9.205320e-01 # Hw SPCE - 44 13 7 0.424 -7.753893e+00 -4.536483e+00 1.135585e+01 # Hw SPCE - 45 13 8 -0.848 -7.322808e+00 -3.650743e+00 1.118371e+01 # Ow SPCE - 46 13 7 0.424 -7.968757e+00 -2.918268e+00 1.139872e+01 # Hw SPCE - 47 14 7 0.424 -1.139340e+01 2.901519e+00 3.944157e+00 # Hw SPCE - 48 14 8 -0.848 -1.140883e+01 3.580952e+00 4.677732e+00 # Ow SPCE - 49 14 7 0.424 -1.095432e+01 4.416149e+00 4.368101e+00 # Hw SPCE - 50 15 7 0.424 -1.060172e+00 -8.663487e+00 1.140143e+01 # Hw SPCE - 51 15 8 -0.848 -1.277170e-01 -8.302859e+00 1.137963e+01 # Ow SPCE - 52 15 7 0.424 1.292730e-01 -8.100196e+00 1.043471e+01 # Hw SPCE - 53 16 7 0.424 -1.039741e+01 -9.514386e+00 8.140909e+00 # Hw SPCE - 54 16 8 -0.848 -9.559531e+00 -9.536869e+00 8.686301e+00 # Ow SPCE - 55 16 7 0.424 -8.881333e+00 -1.011429e+01 8.231735e+00 # Hw SPCE - 56 17 7 0.424 -1.082045e+01 5.194641e+00 -3.280468e+00 # Hw SPCE - 57 17 8 -0.848 -1.140033e+01 5.493481e+00 -4.038380e+00 # Ow SPCE - 58 17 7 0.424 -1.140042e+01 4.794630e+00 -4.753647e+00 # Hw SPCE - 59 18 7 0.424 -2.464201e+00 -8.615110e+00 -8.501261e+00 # Hw SPCE - 60 18 8 -0.848 -2.314540e+00 -7.641744e+00 -8.674932e+00 # Ow SPCE - 61 18 7 0.424 -1.336026e+00 -7.470162e+00 -8.789255e+00 # Hw SPCE - 62 19 7 0.424 -7.285092e+00 8.231895e+00 3.382335e+00 # Hw SPCE - 63 19 8 -0.848 -6.719114e+00 8.591390e+00 4.124246e+00 # Ow SPCE - 64 19 7 0.424 -7.251933e+00 8.611495e+00 4.970236e+00 # Hw SPCE - 65 20 7 0.424 -2.314652e+00 8.682530e-01 8.807110e+00 # Hw SPCE - 66 20 8 -0.848 -1.678283e+00 1.638618e+00 8.767445e+00 # Ow SPCE - 67 20 7 0.424 -8.159090e-01 1.381364e+00 9.203485e+00 # Hw SPCE - 68 21 7 0.424 8.780793e+00 -7.190200e-02 -8.139448e+00 # Hw SPCE - 69 21 8 -0.848 8.926126e+00 -6.487440e-01 -8.943271e+00 # Ow SPCE - 70 21 7 0.424 8.050211e+00 -1.023041e+00 -9.247695e+00 # Hw SPCE - 71 22 7 0.424 -6.329076e+00 -1.130284e+01 1.002305e+01 # Hw SPCE - 72 22 8 -0.848 -5.782074e+00 -1.046909e+01 9.947868e+00 # Ow SPCE - 73 22 7 0.424 -6.388401e+00 -9.674621e+00 9.913471e+00 # Hw SPCE - 74 23 7 0.424 6.674662e+00 7.369265e+00 -7.360173e+00 # Hw SPCE - 75 23 8 -0.848 6.960104e+00 6.850787e+00 -6.554132e+00 # Ow SPCE - 76 23 7 0.424 7.306048e+00 5.956600e+00 -6.838299e+00 # Hw SPCE - 77 24 7 0.424 1.092709e+01 -4.811875e+00 1.140017e+01 # Hw SPCE - 78 24 8 -0.848 9.992008e+00 -4.726897e+00 1.105609e+01 # Ow SPCE - 79 24 7 0.424 9.440930e+00 -5.488583e+00 1.139689e+01 # Hw SPCE - 80 25 7 0.424 1.051569e+01 -1.146856e+01 -3.224726e+00 # Hw SPCE - 81 25 8 -0.848 1.142616e+01 -1.128896e+01 -2.852194e+00 # Ow SPCE - 82 25 7 0.424 1.140881e+01 -1.140503e+01 -1.859105e+00 # Hw SPCE - 83 26 7 0.424 5.013307e+00 1.370324e+00 9.728877e+00 # Hw SPCE - 84 26 8 -0.848 5.290696e+00 4.095700e-01 9.726119e+00 # Ow SPCE - 85 26 7 0.424 6.288671e+00 3.508470e-01 9.701674e+00 # Hw SPCE - 86 27 7 0.424 -1.405146e+00 -9.760930e-01 6.362424e+00 # Hw SPCE - 87 27 8 -0.848 -1.159065e+00 -1.711439e+00 6.993859e+00 # Ow SPCE - 88 27 7 0.424 -1.965653e+00 -1.984414e+00 7.518169e+00 # Hw SPCE - 89 28 7 0.424 -1.795257e+00 8.732087e+00 6.384418e+00 # Hw SPCE - 90 28 8 -0.848 -1.552382e+00 8.418233e+00 5.466536e+00 # Ow SPCE - 91 28 7 0.424 -2.271621e+00 8.680814e+00 4.823305e+00 # Hw SPCE - 92 29 7 0.424 -4.486562e+00 8.872671e+00 -4.119516e+00 # Hw SPCE - 93 29 8 -0.848 -5.482064e+00 8.818732e+00 -4.197400e+00 # Ow SPCE - 94 29 7 0.424 -5.853896e+00 8.347230e+00 -3.397758e+00 # Hw SPCE - 95 30 7 0.424 8.438139e+00 -7.475445e+00 3.182280e+00 # Hw SPCE - 96 30 8 -0.848 8.011997e+00 -8.155102e+00 2.585230e+00 # Ow SPCE - 97 30 7 0.424 8.576514e+00 -8.980233e+00 2.563336e+00 # Hw SPCE - 98 31 7 0.424 1.740308e+00 -1.077866e+01 -1.140295e+01 # Hw SPCE - 99 31 8 -0.848 1.305169e+00 -9.878395e+00 -1.141643e+01 # Ow SPCE - 100 31 7 0.424 2.007449e+00 -9.168013e+00 -1.136994e+01 # Hw SPCE - 101 32 7 0.424 -5.331565e+00 6.966858e+00 1.490354e+00 # Hw SPCE - 102 32 8 -0.848 -5.759340e+00 7.456487e+00 7.305690e-01 # Ow SPCE - 103 32 7 0.424 -5.817183e+00 6.852829e+00 -6.457300e-02 # Hw SPCE - 104 33 7 0.424 -1.139751e+01 -1.876761e+00 -2.426850e-01 # Hw SPCE - 105 33 8 -0.848 -1.082253e+01 -1.370631e+00 4.001490e-01 # Ow SPCE - 106 33 7 0.424 -1.140074e+01 -9.138340e-01 1.076173e+00 # Hw SPCE - 107 34 7 0.424 -4.475513e+00 5.456767e+00 1.138509e+01 # Hw SPCE - 108 34 8 -0.848 -5.172396e+00 6.173782e+00 1.140072e+01 # Ow SPCE - 109 34 7 0.424 -5.596201e+00 6.246421e+00 1.049789e+01 # Hw SPCE - 110 35 7 0.424 4.880282e+00 -5.157470e-01 -3.577670e-01 # Hw SPCE - 111 35 8 -0.848 5.323972e+00 -1.630660e-01 -1.181633e+00 # Ow SPCE - 112 35 7 0.424 5.966166e+00 -8.447610e-01 -1.532174e+00 # Hw SPCE - 113 36 7 0.424 1.822236e+00 -5.522966e+00 -5.230312e+00 # Hw SPCE - 114 36 8 -0.848 1.335604e+00 -6.395615e+00 -5.271195e+00 # Ow SPCE - 115 36 7 0.424 1.969849e+00 -7.140892e+00 -5.065536e+00 # Hw SPCE - 116 37 7 0.424 5.918430e+00 -1.333435e+00 7.247587e+00 # Hw SPCE - 117 37 8 -0.848 6.392487e+00 -1.358371e+00 6.367445e+00 # Ow SPCE - 118 37 7 0.424 6.513981e+00 -4.257130e-01 6.027757e+00 # Hw SPCE - 119 38 7 0.424 2.622830e-01 2.966051e+00 5.043658e+00 # Hw SPCE - 120 38 8 -0.848 4.483850e-01 2.172986e+00 5.623670e+00 # Ow SPCE - 121 38 7 0.424 1.410884e+00 2.176946e+00 5.894926e+00 # Hw SPCE - 122 39 7 0.424 -2.061820e-01 1.134935e+01 8.296572e+00 # Hw SPCE - 123 39 8 -0.848 -3.037270e-01 1.036110e+01 8.414233e+00 # Ow SPCE - 124 39 7 0.424 6.015880e-01 9.944037e+00 8.494625e+00 # Hw SPCE - 125 40 7 0.424 6.605634e+00 3.283242e+00 1.140311e+01 # Hw SPCE - 126 40 8 -0.848 7.327993e+00 2.591724e+00 1.140333e+01 # Ow SPCE - 127 40 7 0.424 8.220739e+00 3.042284e+00 1.140376e+01 # Hw SPCE - 128 41 7 0.424 -1.130930e+01 8.870904e+00 9.997015e+00 # Hw SPCE - 129 41 8 -0.848 -1.140688e+01 9.755098e+00 1.045383e+01 # Ow SPCE - 130 41 7 0.424 -1.109940e+01 9.676084e+00 1.140210e+01 # Hw SPCE - 131 42 7 0.424 -1.115272e+01 1.100712e+01 -4.864632e+00 # Hw SPCE - 132 42 8 -0.848 -1.141559e+01 1.134117e+01 -5.769786e+00 # Ow SPCE - 133 42 7 0.424 -1.060104e+01 1.142436e+01 -6.343887e+00 # Hw SPCE - 134 43 7 0.424 -2.932548e+00 8.308430e+00 2.003450e-01 # Hw SPCE - 135 43 8 -0.848 -3.248567e+00 8.656108e+00 -6.824080e-01 # Ow SPCE - 136 43 7 0.424 -3.310091e+00 7.901165e+00 -1.335306e+00 # Hw SPCE - 137 44 7 0.424 1.681016e+00 -5.562530e-01 -1.084690e-01 # Hw SPCE - 138 44 8 -0.848 1.088702e+00 2.410750e-01 7.433000e-03 # Ow SPCE - 139 44 7 0.424 5.643790e-01 1.465910e-01 8.536940e-01 # Hw SPCE - 140 45 7 0.424 9.329970e-01 -1.451344e+00 -3.324401e+00 # Hw SPCE - 141 45 8 -0.848 6.172180e-01 -2.398890e+00 -3.275000e+00 # Ow SPCE - 142 45 7 0.424 8.237760e-01 -2.864361e+00 -4.135622e+00 # Hw SPCE - 143 46 7 0.424 9.203513e+00 -7.976756e+00 7.198379e+00 # Hw SPCE - 144 46 8 -0.848 9.373471e+00 -8.787157e+00 6.637697e+00 # Ow SPCE - 145 46 7 0.424 1.003975e+01 -8.566009e+00 5.925544e+00 # Hw SPCE - 146 47 7 0.424 1.140101e+01 -8.508140e-01 2.059205e+00 # Hw SPCE - 147 47 8 -0.848 1.084309e+01 -4.282700e-02 1.869781e+00 # Ow SPCE - 148 47 7 0.424 1.140125e+01 6.470310e-01 1.408754e+00 # Hw SPCE - 149 48 7 0.424 -1.522496e+00 3.411953e+00 -1.050807e+01 # Hw SPCE - 150 48 8 -0.848 -2.110269e+00 3.657653e+00 -9.737260e+00 # Ow SPCE - 151 48 7 0.424 -2.445209e+00 2.825635e+00 -9.295038e+00 # Hw SPCE - 152 49 7 0.424 1.123609e+01 9.913666e+00 -1.119003e+01 # Hw SPCE - 153 49 8 -0.848 1.140162e+01 8.946238e+00 -1.138157e+01 # Ow SPCE - 154 49 7 0.424 1.052985e+01 8.456790e+00 -1.140301e+01 # Hw SPCE - 155 50 7 0.424 8.253592e+00 -4.211863e+00 -3.738542e+00 # Hw SPCE - 156 50 8 -0.848 8.344063e+00 -3.904052e+00 -4.685678e+00 # Ow SPCE - 157 50 7 0.424 8.498441e+00 -2.916172e+00 -4.701796e+00 # Hw SPCE - 158 51 7 0.424 -1.687400e+00 1.140322e+01 3.709497e+00 # Hw SPCE - 159 51 8 -0.848 -8.525190e-01 1.131492e+01 4.252799e+00 # Ow SPCE - 160 51 7 0.424 -1.075753e+00 1.140272e+01 5.223602e+00 # Hw SPCE - 161 52 7 0.424 -2.522647e+00 -1.055825e+01 3.686360e+00 # Hw SPCE - 162 52 8 -0.848 -2.841774e+00 -9.630947e+00 3.490760e+00 # Ow SPCE - 163 52 7 0.424 -2.871980e+00 -9.490650e+00 2.501112e+00 # Hw SPCE - 164 53 7 0.424 8.628265e+00 -3.491343e+00 -7.643446e+00 # Hw SPCE - 165 53 8 -0.848 9.272438e+00 -4.067126e+00 -8.146948e+00 # Ow SPCE - 166 53 7 0.424 8.781191e+00 -4.833290e+00 -8.561278e+00 # Hw SPCE - 167 54 7 0.424 5.885819e+00 -6.066228e+00 2.247745e+00 # Hw SPCE - 168 54 8 -0.848 5.111465e+00 -5.567125e+00 2.636683e+00 # Ow SPCE - 169 54 7 0.424 4.332811e+00 -6.186341e+00 2.738015e+00 # Hw SPCE - 170 55 7 0.424 1.011345e+01 8.909319e+00 -8.844580e-01 # Hw SPCE - 171 55 8 -0.848 9.365055e+00 8.929655e+00 -2.215100e-01 # Ow SPCE - 172 55 7 0.424 9.044076e+00 7.997771e+00 -5.249800e-02 # Hw SPCE - 173 56 7 0.424 -5.480493e+00 9.095182e+00 8.482681e+00 # Hw SPCE - 174 56 8 -0.848 -4.841425e+00 8.326103e+00 8.472243e+00 # Ow SPCE - 175 56 7 0.424 -3.903889e+00 8.671156e+00 8.516575e+00 # Hw SPCE - 176 57 7 0.424 -1.128323e+01 -6.560067e+00 -1.165832e+00 # Hw SPCE - 177 57 8 -0.848 -1.142291e+01 -5.819706e+00 -5.082950e-01 # Ow SPCE - 178 57 7 0.424 -1.073411e+01 -5.109660e+00 -6.545480e-01 # Hw SPCE - 179 58 7 0.424 -5.626520e+00 -1.062609e+01 3.994191e+00 # Hw SPCE - 180 58 8 -0.848 -6.136604e+00 -1.140745e+01 4.353758e+00 # Ow SPCE - 181 58 7 0.424 -6.966622e+00 -1.108332e+01 4.807637e+00 # Hw SPCE - 182 59 7 0.424 9.268992e+00 4.327242e+00 -8.603075e+00 # Hw SPCE - 183 59 8 -0.848 9.101045e+00 3.701130e+00 -9.364507e+00 # Ow SPCE - 184 59 7 0.424 8.859947e+00 2.798827e+00 -9.007126e+00 # Hw SPCE - 185 60 7 0.424 2.127626e+00 5.194270e-01 -1.140003e+01 # Hw SPCE - 186 60 8 -0.848 1.407401e+00 1.211074e+00 -1.134617e+01 # Ow SPCE - 187 60 7 0.424 5.584640e-01 7.846580e-01 -1.103396e+01 # Hw SPCE - 188 61 7 0.424 -4.029687e+00 1.143868e+01 9.664183e+00 # Hw SPCE - 189 61 8 -0.848 -3.042501e+00 1.136324e+01 9.523566e+00 # Ow SPCE - 190 61 7 0.424 -2.647565e+00 1.078392e+01 1.023660e+01 # Hw SPCE - 191 62 7 0.424 4.304507e+00 8.034891e+00 8.643466e+00 # Hw SPCE - 192 62 8 -0.848 3.972813e+00 8.975847e+00 8.575783e+00 # Ow SPCE - 193 62 7 0.424 4.751680e+00 9.601802e+00 8.536455e+00 # Hw SPCE - 194 63 7 0.424 6.885458e+00 -3.917752e+00 1.139871e+01 # Hw SPCE - 195 63 8 -0.848 6.414800e+00 -3.035533e+00 1.138563e+01 # Ow SPCE - 196 63 7 0.424 6.362237e+00 -2.699703e+00 1.044518e+01 # Hw SPCE - 197 64 7 0.424 8.867224e+00 1.625983e+00 1.367050e-01 # Hw SPCE - 198 64 8 -0.848 7.952155e+00 1.226596e+00 1.927230e-01 # Ow SPCE - 199 64 7 0.424 7.982003e+00 4.031120e-01 7.592760e-01 # Hw SPCE - 200 65 7 0.424 2.324743e+00 4.021936e+00 -3.029916e+00 # Hw SPCE - 201 65 8 -0.848 1.656121e+00 4.764557e+00 -3.068098e+00 # Ow SPCE - 202 65 7 0.424 2.075386e+00 5.569268e+00 -3.488402e+00 # Hw SPCE - 203 66 7 0.424 -1.402256e+00 5.640411e+00 8.590696e+00 # Hw SPCE - 204 66 8 -0.848 -7.926830e-01 4.946308e+00 8.207758e+00 # Ow SPCE - 205 66 7 0.424 -9.475130e-01 4.873703e+00 7.222488e+00 # Hw SPCE - 206 67 7 0.424 -8.597534e+00 -7.929908e+00 -5.625810e-01 # Hw SPCE - 207 67 8 -0.848 -8.372057e+00 -6.955660e+00 -5.625730e-01 # Ow SPCE - 208 67 7 0.424 -7.454531e+00 -6.825890e+00 -1.866650e-01 # Hw SPCE - 209 68 7 0.424 4.567280e+00 6.844150e+00 -1.139738e+01 # Hw SPCE - 210 68 8 -0.848 5.256024e+00 7.569011e+00 -1.141175e+01 # Ow SPCE - 211 68 7 0.424 4.836267e+00 8.433183e+00 -1.113424e+01 # Hw SPCE - 212 69 7 0.424 -8.667572e+00 -6.681391e+00 8.899998e+00 # Hw SPCE - 213 69 8 -0.848 -8.530187e+00 -6.506196e+00 7.925097e+00 # Ow SPCE - 214 69 7 0.424 -7.999981e+00 -7.253035e+00 7.523708e+00 # Hw SPCE - 215 70 7 0.424 7.712053e+00 1.048791e+00 -3.069743e+00 # Hw SPCE - 216 70 8 -0.848 7.563298e+00 2.037511e+00 -3.052328e+00 # Ow SPCE - 217 70 7 0.424 8.445827e+00 2.506902e+00 -3.023749e+00 # Hw SPCE - 218 71 7 0.424 4.614923e+00 4.784169e+00 4.245230e+00 # Hw SPCE - 219 71 8 -0.848 3.857855e+00 4.234323e+00 4.598101e+00 # Ow SPCE - 220 71 7 0.424 3.038032e+00 4.802515e+00 4.669145e+00 # Hw SPCE - 221 72 7 0.424 2.759807e+00 3.839930e+00 1.140708e+01 # Hw SPCE - 222 72 8 -0.848 2.282866e+00 4.717707e+00 1.136198e+01 # Ow SPCE - 223 72 7 0.424 1.295319e+00 4.560515e+00 1.135554e+01 # Hw SPCE - 224 73 7 0.424 8.833846e+00 -1.672900e+00 -1.231694e+00 # Hw SPCE - 225 73 8 -0.848 9.396582e+00 -9.057420e-01 -1.539582e+00 # Ow SPCE - 226 73 7 0.424 1.020332e+01 -8.279420e-01 -9.538140e-01 # Hw SPCE - 227 74 7 0.424 -8.809018e+00 6.782993e+00 -2.694100e-01 # Hw SPCE - 228 74 8 -0.848 -8.673015e+00 5.964389e+00 2.886140e-01 # Ow SPCE - 229 74 7 0.424 -8.453168e+00 6.233030e+00 1.226430e+00 # Hw SPCE - 230 75 7 0.424 6.665777e+00 -1.140461e+01 -1.564886e+00 # Hw SPCE - 231 75 8 -0.848 6.705476e+00 -1.126958e+01 -2.554933e+00 # Ow SPCE - 232 75 7 0.424 5.791796e+00 -1.138652e+01 -2.944181e+00 # Hw SPCE - 233 76 7 0.424 3.582879e+00 -4.117618e+00 6.727900e-02 # Hw SPCE - 234 76 8 -0.848 3.393551e+00 -3.484526e+00 -6.832870e-01 # Ow SPCE - 235 76 7 0.424 2.433213e+00 -3.562594e+00 -9.509750e-01 # Hw SPCE - 236 77 7 0.424 -4.729555e+00 1.048442e+01 5.514249e+00 # Hw SPCE - 237 77 8 -0.848 -4.260954e+00 1.134497e+01 5.713904e+00 # Ow SPCE - 238 77 7 0.424 -3.959848e+00 1.134709e+01 6.667492e+00 # Hw SPCE - 239 78 7 0.424 2.521543e+00 -2.393932e+00 2.528460e+00 # Hw SPCE - 240 78 8 -0.848 1.526142e+00 -2.484391e+00 2.559965e+00 # Ow SPCE - 241 78 7 0.424 1.237752e+00 -3.212317e+00 1.937909e+00 # Hw SPCE - 242 79 7 0.424 1.140097e+01 1.860399e+00 -7.243372e+00 # Hw SPCE - 243 79 8 -0.848 1.084741e+01 2.548720e+00 -6.774552e+00 # Ow SPCE - 244 79 7 0.424 1.140019e+01 3.000624e+00 -6.074393e+00 # Hw SPCE - 245 80 7 0.424 -1.139928e+01 5.142933e+00 1.309217e+00 # Hw SPCE - 246 80 8 -0.848 -1.138251e+01 5.984825e+00 1.848603e+00 # Ow SPCE - 247 80 7 0.424 -1.140353e+01 6.774225e+00 1.235083e+00 # Hw SPCE - 248 81 7 0.424 2.205056e+00 1.140821e+01 5.162945e+00 # Hw SPCE - 249 81 8 -0.848 1.857558e+00 1.120005e+01 6.077228e+00 # Ow SPCE - 250 81 7 0.424 2.563632e+00 1.140167e+01 6.756057e+00 # Hw SPCE - 251 82 7 0.424 -1.007522e+01 7.389570e-01 1.140391e+01 # Hw SPCE - 252 82 8 -0.848 -9.347609e+00 5.309000e-02 1.139111e+01 # Ow SPCE - 253 82 7 0.424 -8.458402e+00 5.105570e-01 1.138520e+01 # Hw SPCE - 254 83 7 0.424 -4.811108e+00 1.137182e+01 -7.142792e+00 # Hw SPCE - 255 83 8 -0.848 -4.635756e+00 1.055720e+01 -7.695654e+00 # Ow SPCE - 256 83 7 0.424 -4.418556e+00 9.787429e+00 -7.095429e+00 # Hw SPCE - 257 84 7 0.424 5.821749e+00 -8.213888e+00 -3.627594e+00 # Hw SPCE - 258 84 8 -0.848 6.219210e+00 -7.370034e+00 -3.267129e+00 # Ow SPCE - 259 84 7 0.424 6.486292e+00 -6.776530e+00 -4.026352e+00 # Hw SPCE - 260 85 7 0.424 5.845073e+00 -1.330315e+00 3.059232e+00 # Hw SPCE - 261 85 8 -0.848 6.241015e+00 -1.811623e+00 2.277201e+00 # Ow SPCE - 262 85 7 0.424 5.721905e+00 -2.648427e+00 2.103180e+00 # Hw SPCE - 263 86 7 0.424 -1.140428e+01 1.072535e+01 6.264295e+00 # Hw SPCE - 264 86 8 -0.848 -1.134871e+01 1.027187e+01 7.153832e+00 # Ow SPCE - 265 86 7 0.424 -1.140064e+01 9.281335e+00 7.026820e+00 # Hw SPCE - 266 87 7 0.424 -8.963015e+00 1.140073e+01 -9.124340e+00 # Hw SPCE - 267 87 8 -0.848 -8.355510e+00 1.135698e+01 -8.331230e+00 # Ow SPCE - 268 87 7 0.424 -7.407534e+00 1.128411e+01 -8.641118e+00 # Hw SPCE - 269 88 7 0.424 8.656283e+00 1.140107e+01 -3.406851e+00 # Hw SPCE - 270 88 8 -0.848 8.556863e+00 1.084631e+01 -2.580803e+00 # Ow SPCE - 271 88 7 0.424 8.724941e+00 1.141467e+01 -1.775371e+00 # Hw SPCE - 272 89 7 0.424 -3.040238e+00 -8.700325e+00 8.907008e+00 # Hw SPCE - 273 89 8 -0.848 -2.482889e+00 -7.870406e+00 8.882605e+00 # Ow SPCE - 274 89 7 0.424 -3.079790e+00 -7.068118e+00 8.876030e+00 # Hw SPCE - 275 90 7 0.424 -1.566746e+00 -1.140712e+01 -4.791644e+00 # Hw SPCE - 276 90 8 -0.848 -1.005382e+00 -1.137747e+01 -5.618681e+00 # Ow SPCE - 277 90 7 0.424 -3.806400e-02 -1.139573e+01 -5.365774e+00 # Hw SPCE - 278 91 7 0.424 -3.797317e+00 4.732039e+00 -1.368283e+00 # Hw SPCE - 279 91 8 -0.848 -3.907260e+00 4.563005e+00 -3.888240e-01 # Ow SPCE - 280 91 7 0.424 -3.141308e+00 4.971155e+00 1.078950e-01 # Hw SPCE - 281 92 7 0.424 -1.835789e+00 -8.223190e+00 -2.467070e-01 # Hw SPCE - 282 92 8 -0.848 -1.623631e+00 -7.339584e+00 1.707010e-01 # Ow SPCE - 283 92 7 0.424 -2.295669e+00 -6.660981e+00 -1.257170e-01 # Hw SPCE - 284 93 7 0.424 -1.140073e+01 -7.908500e+00 5.815195e+00 # Hw SPCE - 285 93 8 -0.848 -1.044465e+01 -7.710900e+00 5.598681e+00 # Ow SPCE - 286 93 7 0.424 -1.004938e+01 -8.482566e+00 5.100394e+00 # Hw SPCE - 287 94 7 0.424 2.881389e+00 8.545725e+00 4.574339e+00 # Hw SPCE - 288 94 8 -0.848 3.850588e+00 8.782446e+00 4.642277e+00 # Ow SPCE - 289 94 7 0.424 4.055764e+00 9.083140e+00 5.573666e+00 # Hw SPCE - 290 95 7 0.424 -9.178860e-01 -1.148766e+01 -1.020884e+01 # Hw SPCE - 291 95 8 -0.848 -5.486310e-01 -1.115568e+01 -9.340828e+00 # Ow SPCE - 292 95 7 0.424 -1.205316e+00 -1.133595e+01 -8.608526e+00 # Hw SPCE - 293 96 7 0.424 1.103847e+01 1.140077e+01 -8.510043e+00 # Hw SPCE - 294 96 8 -0.848 1.140134e+01 1.085673e+01 -7.753505e+00 # Ow SPCE - 295 96 7 0.424 1.138455e+01 1.140006e+01 -6.914156e+00 # Hw SPCE - 296 97 7 0.424 -1.139547e+01 4.502368e+00 7.532421e+00 # Hw SPCE - 297 97 8 -0.848 -1.113358e+01 5.465440e+00 7.469939e+00 # Ow SPCE - 298 97 7 0.424 -1.140353e+01 5.939324e+00 8.308126e+00 # Hw SPCE - 299 98 7 0.424 -2.183756e+00 -5.940906e+00 3.018787e+00 # Hw SPCE - 300 98 8 -0.848 -1.349890e+00 -5.389021e+00 3.028333e+00 # Ow SPCE - 301 98 7 0.424 -1.592355e+00 -4.418983e+00 3.043747e+00 # Hw SPCE - 302 99 7 0.424 9.774563e+00 -1.140180e+01 3.867108e+00 # Hw SPCE - 303 99 8 -0.848 1.058926e+01 -1.082407e+01 3.817166e+00 # Ow SPCE - 304 99 7 0.424 1.140559e+01 -1.140088e+01 3.787381e+00 # Hw SPCE - 305 100 7 0.424 8.791055e+00 1.372933e+00 8.289670e+00 # Hw SPCE - 306 100 8 -0.848 9.287917e+00 1.657169e+00 7.469707e+00 # Ow SPCE - 307 100 7 0.424 8.713140e+00 1.511580e+00 6.664453e+00 # Hw SPCE - 308 101 7 0.424 5.758939e+00 1.026390e+01 1.104060e+00 # Hw SPCE - 309 101 8 -0.848 6.746519e+00 1.019001e+01 9.654050e-01 # Ow SPCE - 310 101 7 0.424 7.139818e+00 1.110498e+01 8.752020e-01 # Hw SPCE - 311 102 7 0.424 7.185604e+00 2.069223e+00 -1.138678e+01 # Hw SPCE - 312 102 8 -0.848 7.449024e+00 1.104568e+00 -1.139390e+01 # Ow SPCE - 313 102 7 0.424 8.446336e+00 1.031409e+00 -1.139777e+01 # Hw SPCE - 314 103 7 0.424 -6.759130e-01 -8.544124e+00 -4.691232e+00 # Hw SPCE - 315 103 8 -0.848 -1.417256e+00 -7.880582e+00 -4.791848e+00 # Ow SPCE - 316 103 7 0.424 -1.597149e+00 -7.726565e+00 -5.763401e+00 # Hw SPCE - 317 104 7 0.424 -1.140036e+01 1.140069e+01 1.540258e+00 # Hw SPCE - 318 104 8 -0.848 -1.083534e+01 1.057893e+01 1.614184e+00 # Ow SPCE - 319 104 7 0.424 -1.140026e+01 9.770179e+00 1.450516e+00 # Hw SPCE - 320 105 7 0.424 -5.237003e+00 1.140109e+01 -2.690652e+00 # Hw SPCE - 321 105 8 -0.848 -5.432184e+00 1.134505e+01 -1.711487e+00 # Ow SPCE - 322 105 7 0.424 -4.576238e+00 1.139979e+01 -1.197329e+00 # Hw SPCE - 323 106 7 0.424 -3.841830e-01 1.127716e+01 -7.042278e+00 # Hw SPCE - 324 106 8 -0.848 -1.026907e+00 1.141237e+01 -7.796348e+00 # Ow SPCE - 325 106 7 0.424 -1.640860e+00 1.062530e+01 -7.856204e+00 # Hw SPCE - 326 107 7 0.424 1.117275e+01 1.173540e+00 -1.015432e+01 # Hw SPCE - 327 107 8 -0.848 1.140663e+01 2.105447e+00 -1.043153e+01 # Ow SPCE - 328 107 7 0.424 1.119753e+01 2.226965e+00 -1.140184e+01 # Hw SPCE - 329 108 7 0.424 -2.646819e+00 1.116672e+01 -5.076054e+00 # Hw SPCE - 330 108 8 -0.848 -2.442868e+00 1.140035e+01 -4.125359e+00 # Ow SPCE - 331 108 7 0.424 -1.452436e+00 1.140086e+01 -3.987361e+00 # Hw SPCE - 332 109 7 0.424 -6.071565e+00 -8.368939e+00 -8.734051e+00 # Hw SPCE - 333 109 8 -0.848 -5.360898e+00 -7.895971e+00 -8.213232e+00 # Ow SPCE - 334 109 7 0.424 -5.350459e+00 -6.928517e+00 -8.466064e+00 # Hw SPCE - 335 110 7 0.424 2.584912e+00 -4.964300e-02 8.360231e+00 # Hw SPCE - 336 110 8 -0.848 1.603511e+00 -2.254820e-01 8.283202e+00 # Ow SPCE - 337 110 7 0.424 1.355566e+00 -9.950070e-01 8.871720e+00 # Hw SPCE - 338 111 7 0.424 3.019196e+00 4.265140e+00 8.449083e+00 # Hw SPCE - 339 111 8 -0.848 2.676485e+00 3.325702e+00 8.451286e+00 # Ow SPCE - 340 111 7 0.424 1.696369e+00 3.328917e+00 8.649686e+00 # Hw SPCE - 341 112 7 0.424 -1.071597e+01 8.695324e+00 4.165901e+00 # Hw SPCE - 342 112 8 -0.848 -1.085503e+01 7.712547e+00 4.287602e+00 # Ow SPCE - 343 112 7 0.424 -9.969162e+00 7.248641e+00 4.292421e+00 # Hw SPCE - 344 113 7 0.424 -2.646323e+00 6.489350e+00 2.809418e+00 # Hw SPCE - 345 113 8 -0.848 -1.877108e+00 5.853213e+00 2.869732e+00 # Ow SPCE - 346 113 7 0.424 -2.216095e+00 4.941263e+00 3.100890e+00 # Hw SPCE - 347 114 7 0.424 1.283676e+00 -8.313519e+00 7.461920e+00 # Hw SPCE - 348 114 8 -0.848 1.878248e+00 -7.916691e+00 6.762626e+00 # Ow SPCE - 349 114 7 0.424 2.470819e+00 -7.228086e+00 7.180576e+00 # Hw SPCE - 350 115 7 0.424 1.140220e+01 5.356861e+00 -7.393000e-02 # Hw SPCE - 351 115 8 -0.848 1.139409e+01 6.212659e+00 -5.911770e-01 # Ow SPCE - 352 115 7 0.424 1.135838e+01 6.010292e+00 -1.569836e+00 # Hw SPCE - 353 116 7 0.424 -5.536243e+00 -3.070481e+00 -1.140277e+01 # Hw SPCE - 354 116 8 -0.848 -5.211725e+00 -2.124602e+00 -1.140300e+01 # Ow SPCE - 355 116 7 0.424 -5.995344e+00 -1.503368e+00 -1.139987e+01 # Hw SPCE - 356 117 7 0.424 -4.976401e+00 1.139623e+01 2.564946e+00 # Hw SPCE - 357 117 8 -0.848 -4.922723e+00 1.049027e+01 2.144993e+00 # Ow SPCE - 358 117 7 0.424 -4.219421e+00 9.949906e+00 2.606915e+00 # Hw SPCE - 359 118 7 0.424 -8.278508e+00 1.140044e+01 -4.101258e+00 # Hw SPCE - 360 118 8 -0.848 -7.894705e+00 1.084514e+01 -4.839046e+00 # Ow SPCE - 361 118 7 0.424 -7.197262e+00 1.137215e+01 -5.324668e+00 # Hw SPCE - 362 119 7 0.424 -5.573152e+00 2.219964e+00 -1.139692e+01 # Hw SPCE - 363 119 8 -0.848 -4.992604e+00 3.026214e+00 -1.128323e+01 # Ow SPCE - 364 119 7 0.424 -5.547932e+00 3.794656e+00 -1.096526e+01 # Hw SPCE - 365 120 7 0.424 1.139558e+01 3.074441e+00 -2.756693e+00 # Hw SPCE - 366 120 8 -0.848 1.118460e+01 2.786449e+00 -1.822590e+00 # Ow SPCE - 367 120 7 0.424 1.139889e+01 1.815431e+00 -1.716737e+00 # Hw SPCE - 368 121 7 0.424 -1.104613e+01 -7.382193e+00 -4.768919e+00 # Hw SPCE - 369 121 8 -0.848 -1.140968e+01 -6.499420e+00 -4.471349e+00 # Ow SPCE - 370 121 7 0.424 -1.068108e+01 -5.967071e+00 -4.040365e+00 # Hw SPCE - 371 122 7 0.424 2.827064e+00 -1.140152e+01 -1.255990e-01 # Hw SPCE - 372 122 8 -0.848 3.564902e+00 -1.129575e+01 -7.922370e-01 # Ow SPCE - 373 122 7 0.424 3.328604e+00 -1.057028e+01 -1.438657e+00 # Hw SPCE - 374 123 7 0.424 1.035760e-01 8.373788e+00 -6.466630e+00 # Hw SPCE - 375 123 8 -0.848 1.089575e+00 8.207037e+00 -6.466056e+00 # Ow SPCE - 376 123 7 0.424 1.575435e+00 9.081067e+00 -6.462724e+00 # Hw SPCE - 377 124 7 0.424 -7.505295e+00 -2.719410e-01 -9.066700e-02 # Hw SPCE - 378 124 8 -0.848 -7.411891e+00 -1.100775e+00 4.609760e-01 # Ow SPCE - 379 124 7 0.424 -6.527834e+00 -1.528574e+00 2.727450e-01 # Hw SPCE - 380 125 7 0.424 3.068220e-01 -3.790022e+00 8.579349e+00 # Hw SPCE - 381 125 8 -0.848 -2.148180e-01 -4.639512e+00 8.500234e+00 # Ow SPCE - 382 125 7 0.424 4.149210e-01 -5.408054e+00 8.387215e+00 # Hw SPCE - 383 126 7 0.424 -8.518890e-01 -1.045087e+01 7.842724e+00 # Hw SPCE - 384 126 8 -0.848 -1.360750e+00 -1.125793e+01 7.543188e+00 # Ow SPCE - 385 126 7 0.424 -1.773072e+00 -1.107938e+01 6.649818e+00 # Hw SPCE - 386 127 7 0.424 -2.370952e+00 6.339937e+00 -8.430393e+00 # Hw SPCE - 387 127 8 -0.848 -1.530509e+00 6.878325e+00 -8.491990e+00 # Ow SPCE - 388 127 7 0.424 -1.744578e+00 7.792086e+00 -8.837266e+00 # Hw SPCE - 389 128 7 0.424 1.140085e+01 -1.140059e+01 1.139990e+01 # Hw SPCE - 390 128 8 -0.848 1.084014e+01 -1.057258e+01 1.139988e+01 # Ow SPCE - 391 128 7 0.424 9.872586e+00 -1.082525e+01 1.139983e+01 # Hw SPCE - 392 129 7 0.424 3.447798e+00 3.440664e+00 -1.132084e+01 # Hw SPCE - 393 129 8 -0.848 3.036412e+00 4.294712e+00 -1.100247e+01 # Ow SPCE - 394 129 7 0.424 2.123795e+00 4.393292e+00 -1.139922e+01 # Hw SPCE - 395 130 7 0.424 -1.131972e+01 -1.016931e+01 -2.053470e-01 # Hw SPCE - 396 130 8 -0.848 -1.140292e+01 -1.034768e+01 -1.185787e+00 # Ow SPCE - 397 130 7 0.424 -1.119980e+01 -9.511428e+00 -1.695125e+00 # Hw SPCE - 398 131 7 0.424 -8.571475e+00 8.973702e+00 -1.127116e+01 # Hw SPCE - 399 131 8 -0.848 -8.529591e+00 8.190626e+00 -1.065064e+01 # Ow SPCE - 400 131 7 0.424 -8.843154e+00 8.467868e+00 -9.742449e+00 # Hw SPCE - 401 132 7 0.424 -7.354856e+00 1.731842e+00 -9.013785e+00 # Hw SPCE - 402 132 8 -0.848 -8.148780e+00 2.192748e+00 -8.617235e+00 # Ow SPCE - 403 132 7 0.424 -8.929717e+00 1.568145e+00 -8.614230e+00 # Hw SPCE - 404 133 7 0.424 6.318644e+00 -8.508302e+00 5.035879e+00 # Hw SPCE - 405 133 8 -0.848 5.754351e+00 -8.463802e+00 5.860253e+00 # Ow SPCE - 406 133 7 0.424 4.811014e+00 -8.249070e+00 5.607260e+00 # Hw SPCE - 407 134 7 0.424 4.833927e+00 -5.046849e+00 5.577195e+00 # Hw SPCE - 408 134 8 -0.848 4.955537e+00 -4.063687e+00 5.713589e+00 # Ow SPCE - 409 134 7 0.424 4.764954e+00 -3.582396e+00 4.857997e+00 # Hw SPCE - 410 135 7 0.424 1.132612e+01 -1.108282e+01 6.930767e+00 # Hw SPCE - 411 135 8 -0.848 1.139238e+01 -1.140009e+01 7.876786e+00 # Ow SPCE - 412 135 7 0.424 1.048514e+01 -1.138657e+01 8.297193e+00 # Hw SPCE - 413 136 7 0.424 -3.982647e+00 -1.140088e+01 -7.490385e+00 # Hw SPCE - 414 136 8 -0.848 -4.493408e+00 -1.094876e+01 -8.221627e+00 # Ow SPCE - 415 136 7 0.424 -5.445539e+00 -1.125375e+01 -8.200968e+00 # Hw SPCE - 416 137 7 0.424 -3.332489e+00 -8.635742e+00 -1.140209e+01 # Hw SPCE - 417 137 8 -0.848 -2.604033e+00 -9.320730e+00 -1.141402e+01 # Ow SPCE - 418 137 7 0.424 -1.715378e+00 -8.862186e+00 -1.141942e+01 # Hw SPCE - 419 138 7 0.424 -6.970407e+00 1.140411e+01 7.279794e+00 # Hw SPCE - 420 138 8 -0.848 -7.694561e+00 1.101209e+01 6.712413e+00 # Ow SPCE - 421 138 7 0.424 -8.575673e+00 1.140185e+01 6.980222e+00 # Hw SPCE - 422 139 7 0.424 9.908737e+00 7.216077e+00 -7.637308e+00 # Hw SPCE - 423 139 8 -0.848 1.055135e+01 7.980654e+00 -7.687021e+00 # Ow SPCE - 424 139 7 0.424 1.139654e+01 7.737163e+00 -7.211248e+00 # Hw SPCE - 425 140 7 0.424 -8.331791e+00 -1.019230e+01 -7.982181e+00 # Hw SPCE - 426 140 8 -0.848 -8.439124e+00 -1.118592e+01 -8.016768e+00 # Ow SPCE - 427 140 7 0.424 -9.390650e+00 -1.141130e+01 -8.226052e+00 # Hw SPCE - 428 141 7 0.424 -8.546238e+00 -1.140920e+01 2.278304e+00 # Hw SPCE - 429 141 8 -0.848 -9.360980e+00 -1.122084e+01 2.826681e+00 # Ow SPCE - 430 141 7 0.424 -1.017920e+01 -1.140107e+01 2.280753e+00 # Hw SPCE - 431 142 7 0.424 -7.737819e+00 1.139302e+01 3.737247e+00 # Hw SPCE - 432 142 8 -0.848 -8.605399e+00 1.091689e+01 3.593701e+00 # Ow SPCE - 433 142 7 0.424 -9.334726e+00 1.139962e+01 4.078525e+00 # Hw SPCE - 434 143 7 0.424 -9.568661e+00 -1.497916e+00 8.833282e+00 # Hw SPCE - 435 143 8 -0.848 -1.030372e+01 -1.046940e+00 8.327012e+00 # Ow SPCE - 436 143 7 0.424 -1.100856e+01 -7.391940e-01 8.966144e+00 # Hw SPCE - 437 144 7 0.424 -5.365165e+00 3.687853e+00 -7.796412e+00 # Hw SPCE - 438 144 8 -0.848 -4.893599e+00 4.506049e+00 -8.125321e+00 # Ow SPCE - 439 144 7 0.424 -5.554743e+00 5.246925e+00 -8.243603e+00 # Hw SPCE - 440 145 7 0.424 -7.514444e+00 -1.140298e+01 -5.171239e+00 # Hw SPCE - 441 145 8 -0.848 -6.633588e+00 -1.096237e+01 -4.998160e+00 # Ow SPCE - 442 145 7 0.424 -6.188538e+00 -1.140207e+01 -4.218035e+00 # Hw SPCE - 443 146 7 0.424 3.358604e+00 -9.679147e+00 2.795786e+00 # Hw SPCE - 444 146 8 -0.848 3.273815e+00 -1.046969e+01 3.402295e+00 # Ow SPCE - 445 146 7 0.424 3.103298e+00 -1.129086e+01 2.857680e+00 # Hw SPCE - 446 147 7 0.424 -3.615770e+00 5.871663e+00 5.580603e+00 # Hw SPCE - 447 147 8 -0.848 -4.042703e+00 6.504940e+00 6.226117e+00 # Ow SPCE - 448 147 7 0.424 -4.662915e+00 7.115350e+00 5.733434e+00 # Hw SPCE - 449 148 7 0.424 -1.139508e+01 1.085272e+00 -1.834611e+00 # Hw SPCE - 450 148 8 -0.848 -1.130565e+01 2.069912e+00 -1.984569e+00 # Ow SPCE - 451 148 7 0.424 -1.139771e+01 2.268171e+00 -2.960385e+00 # Hw SPCE - 452 149 7 0.424 1.046636e+00 -7.626163e+00 3.510153e+00 # Hw SPCE - 453 149 8 -0.848 1.188830e-01 -7.979151e+00 3.389018e+00 # Ow SPCE - 454 149 7 0.424 -1.122020e-01 -8.578944e+00 4.155078e+00 # Hw SPCE - 455 150 7 0.424 4.369640e-01 -1.044603e+01 1.420943e+00 # Hw SPCE - 456 150 8 -0.848 1.147700e-01 -1.139123e+01 1.368081e+00 # Ow SPCE - 457 150 7 0.424 -8.839710e-01 -1.140067e+01 1.318825e+00 # Hw SPCE - 458 151 7 0.424 -3.374983e+00 5.819060e+00 -1.138932e+01 # Hw SPCE - 459 151 8 -0.848 -2.743912e+00 6.594727e+00 -1.139882e+01 # Ow SPCE - 460 151 7 0.424 -1.802347e+00 6.258216e+00 -1.141347e+01 # Hw SPCE - 461 152 7 0.424 3.216545e+00 8.656630e-01 -3.254260e+00 # Hw SPCE - 462 152 8 -0.848 3.776840e+00 1.066360e+00 -4.057872e+00 # Ow SPCE - 463 152 7 0.424 4.490036e+00 1.722598e+00 -3.811494e+00 # Hw SPCE - 464 153 7 0.424 -9.000061e+00 7.571897e+00 7.566441e+00 # Hw SPCE - 465 153 8 -0.848 -8.025996e+00 7.681574e+00 7.764353e+00 # Ow SPCE - 466 153 7 0.424 -7.631938e+00 6.793528e+00 8.001190e+00 # Hw SPCE - 467 154 7 0.424 -1.140078e+01 -4.716466e+00 5.369717e+00 # Hw SPCE - 468 154 8 -0.848 -1.082647e+01 -3.898272e+00 5.396622e+00 # Ow SPCE - 469 154 7 0.424 -1.140193e+01 -3.091342e+00 5.529710e+00 # Hw SPCE - 470 155 7 0.424 -8.888606e+00 -1.121521e+01 -1.140098e+01 # Hw SPCE - 471 155 8 -0.848 -9.362375e+00 -1.040666e+01 -1.105199e+01 # Ow SPCE - 472 155 7 0.424 -8.917318e+00 -9.582480e+00 -1.140221e+01 # Hw SPCE - 473 156 7 0.424 -7.642900e+00 3.823882e+00 8.427046e+00 # Hw SPCE - 474 156 8 -0.848 -8.638859e+00 3.734186e+00 8.431555e+00 # Ow SPCE - 475 156 7 0.424 -8.887150e+00 2.784784e+00 8.623880e+00 # Hw SPCE - 476 157 7 0.424 5.031678e+00 1.141447e+01 -1.140228e+01 # Hw SPCE - 477 157 8 -0.848 5.848206e+00 1.136582e+01 -1.082703e+01 # Ow SPCE - 478 157 7 0.424 6.664605e+00 1.140133e+01 -1.140343e+01 # Hw SPCE - 479 158 7 0.424 1.122345e+01 8.644385e+00 -3.787149e+00 # Hw SPCE - 480 158 8 -0.848 1.138416e+01 9.585957e+00 -4.083141e+00 # Ow SPCE - 481 158 7 0.424 1.139738e+01 1.018854e+01 -3.285195e+00 # Hw SPCE - 482 159 7 0.424 -6.252389e+00 1.140121e+01 -1.140701e+01 # Hw SPCE - 483 159 8 -0.848 -5.541583e+00 1.082414e+01 -1.100483e+01 # Ow SPCE - 484 159 7 0.424 -4.852454e+00 1.140102e+01 -1.056630e+01 # Hw SPCE - 485 160 7 0.424 7.110045e+00 -1.139027e+01 1.037654e+01 # Hw SPCE - 486 160 8 -0.848 7.122241e+00 -1.123358e+01 9.388967e+00 # Ow SPCE - 487 160 7 0.424 7.484643e+00 -1.032076e+01 9.200758e+00 # Hw SPCE - 488 161 7 0.424 3.957193e+00 -3.206309e+00 8.528674e+00 # Hw SPCE - 489 161 8 -0.848 3.409210e+00 -4.042502e+00 8.506361e+00 # Ow SPCE - 490 161 7 0.424 4.014810e+00 -4.836604e+00 8.454889e+00 # Hw SPCE - 491 162 7 0.424 -5.775870e+00 8.237180e+00 -9.461810e+00 # Hw SPCE - 492 162 8 -0.848 -5.112493e+00 7.948752e+00 -1.015227e+01 # Ow SPCE - 493 162 7 0.424 -5.576779e+00 7.824578e+00 -1.102921e+01 # Hw SPCE - 494 163 7 0.424 -9.913790e-01 -4.829647e+00 -7.409647e+00 # Hw SPCE - 495 163 8 -0.848 -9.405940e-01 -4.214905e+00 -6.622555e+00 # Ow SPCE - 496 163 7 0.424 -1.303784e+00 -4.677910e+00 -5.814026e+00 # Hw SPCE - 497 164 7 0.424 6.366138e+00 -1.140132e+01 5.828508e+00 # Hw SPCE - 498 164 8 -0.848 7.332053e+00 -1.127332e+01 5.603510e+00 # Ow SPCE - 499 164 7 0.424 7.884971e+00 -1.139203e+01 6.428247e+00 # Hw SPCE - 500 165 7 0.424 -6.016757e+00 -1.034832e+01 -1.139724e+01 # Hw SPCE - 501 165 8 -0.848 -5.763151e+00 -1.131539e+01 -1.137603e+01 # Ow SPCE - 502 165 7 0.424 -4.766638e+00 -1.139859e+01 -1.136968e+01 # Hw SPCE - 503 166 7 0.424 1.140025e+01 1.139498e+01 6.303527e+00 # Hw SPCE - 504 166 8 -0.848 1.083798e+01 1.140238e+01 5.476605e+00 # Ow SPCE - 505 166 7 0.424 1.140163e+01 1.115638e+01 4.688072e+00 # Hw SPCE - 506 167 7 0.424 8.599019e+00 -1.900907e+00 8.468675e+00 # Hw SPCE - 507 167 8 -0.848 8.904153e+00 -2.382409e+00 7.647062e+00 # Ow SPCE - 508 167 7 0.424 9.529819e+00 -1.797465e+00 7.130939e+00 # Hw SPCE - 509 168 7 0.424 5.221198e+00 2.837830e+00 -8.851760e-01 # Hw SPCE - 510 168 8 -0.848 4.586799e+00 2.810269e+00 -1.126620e-01 # Ow SPCE - 511 168 7 0.424 3.681704e+00 2.532254e+00 -4.343910e-01 # Hw SPCE - 512 169 7 0.424 8.865917e+00 5.802009e+00 2.930760e+00 # Hw SPCE - 513 169 8 -0.848 8.087886e+00 5.527842e+00 2.365517e+00 # Ow SPCE - 514 169 7 0.424 7.451451e+00 6.294420e+00 2.280035e+00 # Hw SPCE - 515 170 7 0.424 1.135088e+01 -5.955300e+00 -1.138982e+01 # Hw SPCE - 516 170 8 -0.848 1.079587e+01 -5.542174e+00 -1.066781e+01 # Ow SPCE - 517 170 7 0.424 1.139181e+01 -5.070136e+00 -1.001816e+01 # Hw SPCE - 518 171 7 0.424 -3.455235e+00 -3.140007e+00 1.022440e+01 # Hw SPCE - 519 171 8 -0.848 -3.769031e+00 -3.060219e+00 1.117053e+01 # Ow SPCE - 520 171 7 0.424 -4.339801e+00 -3.848611e+00 1.140000e+01 # Hw SPCE - 521 172 7 0.424 1.585583e+00 -7.866962e+00 3.280760e-01 # Hw SPCE - 522 172 8 -0.848 1.931781e+00 -6.935256e+00 4.379450e-01 # Ow SPCE - 523 172 7 0.424 1.178830e+00 -6.327493e+00 6.903090e-01 # Hw SPCE - 524 173 7 0.424 4.138301e+00 -1.139760e+01 7.833338e+00 # Hw SPCE - 525 173 8 -0.848 3.861001e+00 -1.044561e+01 7.963063e+00 # Ow SPCE - 526 173 7 0.424 4.605472e+00 -9.937684e+00 8.396386e+00 # Hw SPCE - 527 174 7 0.424 -1.141196e+01 -9.256675e+00 -7.704892e+00 # Hw SPCE - 528 174 8 -0.848 -1.140605e+01 -8.264904e+00 -7.832783e+00 # Ow SPCE - 529 174 7 0.424 -1.048491e+01 -7.912896e+00 -7.666690e+00 # Hw SPCE - 530 175 7 0.424 5.588896e+00 -8.748168e+00 -6.845700e-01 # Hw SPCE - 531 175 8 -0.848 5.544020e+00 -8.582132e+00 3.005280e-01 # Ow SPCE - 532 175 7 0.424 4.651569e+00 -8.195537e+00 5.330690e-01 # Hw SPCE - 533 176 7 0.424 -4.662564e+00 -5.947765e+00 -1.140516e+01 # Hw SPCE - 534 176 8 -0.848 -5.655382e+00 -6.067194e+00 -1.141221e+01 # Ow SPCE - 535 176 7 0.424 -5.873679e+00 -7.043062e+00 -1.141744e+01 # Hw SPCE - 536 177 7 0.424 7.358300e-01 -1.140485e+01 4.696992e+00 # Hw SPCE - 537 177 8 -0.848 1.016355e+00 -1.097676e+01 5.556087e+00 # Ow SPCE - 538 177 7 0.424 1.862627e+00 -1.140056e+01 5.878912e+00 # Hw SPCE - 539 178 7 0.424 -8.568490e+00 2.727798e+00 5.129882e+00 # Hw SPCE - 540 178 8 -0.848 -8.219544e+00 2.381060e+00 4.259244e+00 # Ow SPCE - 541 178 7 0.424 -8.425088e+00 3.036873e+00 3.532843e+00 # Hw SPCE - 542 179 7 0.424 1.762739e+00 -2.416112e+00 -7.113420e+00 # Hw SPCE - 543 179 8 -0.848 2.350817e+00 -1.721675e+00 -6.698788e+00 # Ow SPCE - 544 179 7 0.424 2.183872e+00 -8.385490e-01 -7.137213e+00 # Hw SPCE - 545 180 7 0.424 -1.010838e+00 -6.318755e+00 5.911107e+00 # Hw SPCE - 546 180 8 -0.848 -1.924348e+00 -6.035597e+00 6.203202e+00 # Ow SPCE - 547 180 7 0.424 -2.005428e+00 -5.041781e+00 6.127333e+00 # Hw SPCE - 548 181 7 0.424 -3.913040e+00 6.499843e+00 -5.862375e+00 # Hw SPCE - 549 181 8 -0.848 -4.618241e+00 6.100495e+00 -5.276532e+00 # Ow SPCE - 550 181 7 0.424 -4.362920e+00 5.163234e+00 -5.039144e+00 # Hw SPCE - 551 182 7 0.424 7.973962e+00 1.101042e+01 9.841172e+00 # Hw SPCE - 552 182 8 -0.848 8.556131e+00 1.141136e+01 1.054851e+01 # Ow SPCE - 553 182 7 0.424 8.404184e+00 1.093525e+01 1.141467e+01 # Hw SPCE - 554 183 7 0.424 8.764931e+00 -6.915650e+00 -1.233228e+00 # Hw SPCE - 555 183 8 -0.848 8.720155e+00 -7.299281e+00 -3.108280e-01 # Ow SPCE - 556 183 7 0.424 8.534136e+00 -8.280249e+00 -3.664940e-01 # Hw SPCE - 557 184 7 0.424 -8.515297e+00 3.739260e+00 -1.140166e+01 # Hw SPCE - 558 184 8 -0.848 -8.617032e+00 4.611323e+00 -1.092296e+01 # Ow SPCE - 559 184 7 0.424 -8.095385e+00 5.317328e+00 -1.140195e+01 # Hw SPCE - 560 185 7 0.424 4.631914e+00 6.555606e+00 -1.609378e+00 # Hw SPCE - 561 185 8 -0.848 4.381165e+00 5.822565e+00 -9.770990e-01 # Ow SPCE - 562 185 7 0.424 3.419889e+00 5.919275e+00 -7.190400e-01 # Hw SPCE - 563 186 7 0.424 -1.137531e+01 6.886543e+00 -1.003874e+01 # Hw SPCE - 564 186 8 -0.848 -1.133380e+01 6.857205e+00 -1.103744e+01 # Ow SPCE - 565 186 7 0.424 -1.140398e+01 7.785977e+00 -1.140139e+01 # Hw SPCE - 566 187 7 0.424 5.397078e+00 -3.322820e-01 -6.306281e+00 # Hw SPCE - 567 187 8 -0.848 6.392593e+00 -4.123670e-01 -6.356637e+00 # Ow SPCE - 568 187 7 0.424 6.643792e+00 -1.371940e+00 -6.483596e+00 # Hw SPCE - 569 188 7 0.424 -1.906920e+00 1.140014e+01 6.125470e-01 # Hw SPCE - 570 188 8 -0.848 -1.312569e+00 1.082867e+01 4.670800e-02 # Ow SPCE - 571 188 7 0.424 -8.423350e-01 1.140027e+01 -6.257110e-01 # Hw SPCE - 572 189 7 0.424 1.120453e+01 5.751523e+00 -4.893910e+00 # Hw SPCE - 573 189 8 -0.848 1.034523e+01 5.760943e+00 -4.382523e+00 # Ow SPCE - 574 189 7 0.424 9.701551e+00 5.119893e+00 -4.800529e+00 # Hw SPCE - 575 190 7 0.424 4.395647e+00 6.858139e+00 1.140148e+01 # Hw SPCE - 576 190 8 -0.848 5.051756e+00 6.103590e+00 1.138822e+01 # Ow SPCE - 577 190 7 0.424 5.053762e+00 5.679513e+00 1.048259e+01 # Hw SPCE - 578 191 7 0.424 1.642084e+00 7.252661e+00 9.873667e+00 # Hw SPCE - 579 191 8 -0.848 1.796679e+00 8.035849e+00 1.047593e+01 # Ow SPCE - 580 191 7 0.424 1.490044e+00 7.810777e+00 1.140076e+01 # Hw SPCE - 581 192 7 0.424 -2.011018e+00 -5.735678e+00 1.134187e+01 # Hw SPCE - 582 192 8 -0.848 -1.368925e+00 -4.969371e+00 1.136402e+01 # Ow SPCE - 583 192 7 0.424 -4.333700e-01 -5.319628e+00 1.140936e+01 # Hw SPCE - 584 193 7 0.424 -1.134397e+01 1.061265e+01 -1.897806e+00 # Hw SPCE - 585 193 8 -0.848 -1.094865e+01 1.140004e+01 -1.424800e+00 # Ow SPCE - 586 193 7 0.424 -9.951869e+00 1.132001e+01 -1.419989e+00 # Hw SPCE - 587 194 7 0.424 -6.339154e+00 -2.365451e+00 -3.497538e+00 # Hw SPCE - 588 194 8 -0.848 -6.288103e+00 -1.491526e+00 -3.014166e+00 # Ow SPCE - 589 194 7 0.424 -5.329507e+00 -1.240558e+00 -2.879595e+00 # Hw SPCE - 590 195 7 0.424 -7.471343e+00 6.280380e-01 -6.149211e+00 # Hw SPCE - 591 195 8 -0.848 -6.667376e+00 1.092400e-01 -5.858547e+00 # Ow SPCE - 592 195 7 0.424 -6.051697e+00 7.079260e-01 -5.346187e+00 # Hw SPCE - 593 196 7 0.424 -8.710057e+00 5.065446e+00 -7.960570e+00 # Hw SPCE - 594 196 8 -0.848 -9.226333e+00 5.870563e+00 -7.668603e+00 # Ow SPCE - 595 196 7 0.424 -1.013277e+01 5.589114e+00 -7.353696e+00 # Hw SPCE - 596 197 7 0.424 2.390407e+00 4.920844e+00 -6.538620e+00 # Hw SPCE - 597 197 8 -0.848 2.931857e+00 4.105600e+00 -6.333169e+00 # Ow SPCE - 598 197 7 0.424 3.725946e+00 4.071221e+00 -6.939996e+00 # Hw SPCE - 599 198 7 0.424 1.327497e+00 1.139336e+01 1.747043e+00 # Hw SPCE - 600 198 8 -0.848 2.296533e+00 1.140027e+01 1.500222e+00 # Ow SPCE - 601 198 7 0.424 2.835421e+00 1.102630e+01 2.255038e+00 # Hw SPCE - 602 199 7 0.424 -2.648663e+00 -3.126922e+00 -9.359531e+00 # Hw SPCE - 603 199 8 -0.848 -3.545872e+00 -3.508676e+00 -9.137540e+00 # Ow SPCE - 604 199 7 0.424 -3.475052e+00 -4.503147e+00 -9.060015e+00 # Hw SPCE - 605 200 7 0.424 6.815447e+00 5.596426e+00 -9.775793e+00 # Hw SPCE - 606 200 8 -0.848 6.367937e+00 4.788717e+00 -1.015964e+01 # Ow SPCE - 607 200 7 0.424 6.076761e+00 4.184782e+00 -9.417701e+00 # Hw SPCE - 608 201 7 0.424 1.002310e+01 3.037034e+00 3.047474e+00 # Hw SPCE - 609 201 8 -0.848 1.050538e+01 3.385523e+00 2.243756e+00 # Ow SPCE - 610 201 7 0.424 1.138738e+01 3.765180e+00 2.522915e+00 # Hw SPCE - 611 202 7 0.424 8.677445e+00 -3.555450e-01 3.921112e+00 # Hw SPCE - 612 202 8 -0.848 9.157334e+00 -1.223151e+00 4.051371e+00 # Ow SPCE - 613 202 7 0.424 8.501613e+00 -1.930307e+00 4.315869e+00 # Hw SPCE - 614 203 7 0.424 -1.140487e+01 -1.504789e+00 -9.585521e+00 # Hw SPCE - 615 203 8 -0.848 -1.098830e+01 -1.029834e+00 -8.810352e+00 # Ow SPCE - 616 203 7 0.424 -1.140384e+01 -1.256940e-01 -8.711037e+00 # Hw SPCE - 617 204 7 0.424 -1.025432e+01 -3.689039e+00 -1.137680e+01 # Hw SPCE - 618 204 8 -0.848 -9.511031e+00 -3.020098e+00 -1.138325e+01 # Ow SPCE - 619 204 7 0.424 -8.632723e+00 -3.497910e+00 -1.139968e+01 # Hw SPCE - 620 205 7 0.424 1.140019e+01 -5.170281e+00 -6.616230e-01 # Hw SPCE - 621 205 8 -0.848 1.138842e+01 -4.615094e+00 1.700180e-01 # Ow SPCE - 622 205 7 0.424 1.140269e+01 -3.645930e+00 -7.598500e-02 # Hw SPCE - 623 206 7 0.424 -1.140159e+01 -2.829726e+00 -4.189282e+00 # Hw SPCE - 624 206 8 -0.848 -1.082634e+01 -2.062642e+00 -3.905264e+00 # Ow SPCE - 625 206 7 0.424 -1.140331e+01 -1.273724e+00 -3.693821e+00 # Hw SPCE - 626 207 7 0.424 7.671247e+00 -1.100066e+01 -5.382459e+00 # Hw SPCE - 627 207 8 -0.848 8.227782e+00 -1.143357e+01 -6.091585e+00 # Ow SPCE - 628 207 7 0.424 8.607160e+00 -1.073052e+01 -6.693075e+00 # Hw SPCE - 629 208 7 0.424 -9.247593e+00 -1.961531e+00 -6.454254e+00 # Hw SPCE - 630 208 8 -0.848 -8.527426e+00 -2.250040e+00 -5.823286e+00 # Ow SPCE - 631 208 7 0.424 -8.180067e+00 -3.145696e+00 -6.101032e+00 # Hw SPCE - 632 209 7 0.424 -9.478863e+00 8.653227e+00 -6.578824e+00 # Hw SPCE - 633 209 8 -0.848 -1.044463e+01 8.430573e+00 -6.445748e+00 # Ow SPCE - 634 209 7 0.424 -1.094590e+01 8.600772e+00 -7.294138e+00 # Hw SPCE - 635 210 7 0.424 -1.152917e+00 5.152930e+00 -4.571284e+00 # Hw SPCE - 636 210 8 -0.848 -5.887440e-01 5.688414e+00 -5.199747e+00 # Ow SPCE - 637 210 7 0.424 -6.335200e-01 5.285284e+00 -6.113793e+00 # Hw SPCE - 638 211 7 0.424 -9.752780e-01 3.175514e+00 -1.881655e+00 # Hw SPCE - 639 211 8 -0.848 -3.577060e-01 2.401495e+00 -2.021293e+00 # Ow SPCE - 640 211 7 0.424 -8.908300e-01 1.586407e+00 -2.248032e+00 # Hw SPCE - 641 212 7 0.424 1.140106e+01 -7.254792e+00 3.595238e+00 # Hw SPCE - 642 212 8 -0.848 1.138644e+01 -7.912485e+00 2.842094e+00 # Ow SPCE - 643 212 7 0.424 1.127576e+01 -7.425020e+00 1.975995e+00 # Hw SPCE - 644 213 7 0.424 -1.138797e+01 3.370290e-01 5.500476e+00 # Hw SPCE - 645 213 8 -0.848 -1.081751e+01 8.974410e-01 6.100904e+00 # Ow SPCE - 646 213 7 0.424 -1.139981e+01 1.401865e+00 6.738463e+00 # Hw SPCE - 647 214 7 0.424 -1.883004e+00 9.774522e+00 -1.140011e+01 # Hw SPCE - 648 214 8 -0.848 -1.971620e+00 1.064043e+01 -1.090781e+01 # Ow SPCE - 649 214 7 0.424 -1.453923e+00 1.135006e+01 -1.138574e+01 # Hw SPCE - 650 215 7 0.424 -5.085153e+00 -8.407180e+00 -5.270378e+00 # Hw SPCE - 651 215 8 -0.848 -4.381948e+00 -9.051436e+00 -5.571106e+00 # Ow SPCE - 652 215 7 0.424 -3.956157e+00 -9.476817e+00 -4.772512e+00 # Hw SPCE - 653 216 7 0.424 9.805796e+00 2.632110e-01 -5.069023e+00 # Hw SPCE - 654 216 8 -0.848 1.040786e+01 7.123290e-01 -4.408862e+00 # Ow SPCE - 655 216 7 0.424 1.134993e+01 4.124760e-01 -4.559138e+00 # Hw SPCE - 656 217 7 0.424 3.499190e+00 -9.958891e+00 -4.370091e+00 # Hw SPCE - 657 217 8 -0.848 2.611516e+00 -1.041914e+01 -4.355745e+00 # Ow SPCE - 658 217 7 0.424 2.748626e+00 -1.140468e+01 -4.256142e+00 # Hw SPCE - 659 218 7 0.424 -7.147617e+00 -8.108595e+00 3.418386e+00 # Hw SPCE - 660 218 8 -0.848 -7.404483e+00 -8.233921e+00 2.460099e+00 # Ow SPCE - 661 218 7 0.424 -8.385759e+00 -8.416643e+00 2.399202e+00 # Hw SPCE - 662 219 7 0.424 1.653782e+00 2.100975e+00 -8.475867e+00 # Hw SPCE - 663 219 8 -0.848 1.233561e+00 2.924180e+00 -8.857636e+00 # Ow SPCE - 664 219 7 0.424 4.712410e-01 3.209370e+00 -8.276658e+00 # Hw SPCE - 665 220 7 0.424 -5.935466e+00 -4.214371e+00 2.167686e+00 # Hw SPCE - 666 220 8 -0.848 -5.283837e+00 -4.956574e+00 2.324254e+00 # Ow SPCE - 667 220 7 0.424 -5.681013e+00 -5.819989e+00 2.013182e+00 # Hw SPCE - 668 221 7 0.424 -8.045415e+00 -1.452049e+00 -9.210184e+00 # Hw SPCE - 669 221 8 -0.848 -7.262771e+00 -1.805556e+00 -8.697835e+00 # Ow SPCE - 670 221 7 0.424 -7.148813e+00 -2.779599e+00 -8.893418e+00 # Hw SPCE - 671 222 7 0.424 -6.149010e+00 3.803785e+00 1.670369e+00 # Hw SPCE - 672 222 8 -0.848 -5.867854e+00 2.892804e+00 1.972137e+00 # Ow SPCE - 673 222 7 0.424 -6.038590e+00 2.232090e+00 1.241175e+00 # Hw SPCE - 674 223 7 0.424 1.981496e+00 -9.826968e+00 -8.427762e+00 # Hw SPCE - 675 223 8 -0.848 1.528408e+00 -9.948408e+00 -7.544607e+00 # Ow SPCE - 676 223 7 0.424 8.044010e-01 -9.265877e+00 -7.444782e+00 # Hw SPCE - 677 224 7 0.424 2.541450e-01 -1.139163e+01 -1.667043e+00 # Hw SPCE - 678 224 8 -0.848 1.139400e-01 -1.073076e+01 -2.404324e+00 # Ow SPCE - 679 224 7 0.424 -1.292100e-02 -9.818586e+00 -2.014641e+00 # Hw SPCE - 680 225 7 0.424 2.818072e+00 -1.630280e-01 1.135497e+01 # Hw SPCE - 681 225 8 -0.848 2.587219e+00 8.088420e-01 1.140162e+01 # Ow SPCE - 682 225 7 0.424 1.627832e+00 9.360000e-01 1.114981e+01 # Hw SPCE - 683 226 7 0.424 -8.000748e+00 -2.261580e-01 6.408360e+00 # Hw SPCE - 684 226 8 -0.848 -7.849976e+00 3.498730e-01 7.211763e+00 # Ow SPCE - 685 226 7 0.424 -7.077734e+00 9.622750e-01 7.042629e+00 # Hw SPCE - 686 227 7 0.424 -8.308426e+00 -3.434536e+00 -1.207571e+00 # Hw SPCE - 687 227 8 -0.848 -8.804348e+00 -3.296958e+00 -2.064971e+00 # Ow SPCE - 688 227 7 0.424 -8.715335e+00 -4.112951e+00 -2.636139e+00 # Hw SPCE - 689 228 7 0.424 -1.475037e+00 -1.089659e+00 -7.493020e+00 # Hw SPCE - 690 228 8 -0.848 -1.079364e+00 -7.754980e-01 -8.356007e+00 # Ow SPCE - 691 228 7 0.424 -1.063658e+00 2.242650e-01 -8.371084e+00 # Hw SPCE - 692 229 7 0.424 -9.975410e+00 -1.140872e+01 5.756530e+00 # Hw SPCE - 693 229 8 -0.848 -1.096689e+01 -1.140871e+01 5.886797e+00 # Ow SPCE - 694 229 7 0.424 -1.141852e+01 -1.125437e+01 5.008045e+00 # Hw SPCE - 695 230 7 0.424 -8.679755e+00 4.940910e-01 -1.140362e+01 # Hw SPCE - 696 230 8 -0.848 -9.536542e+00 -2.158100e-02 -1.140364e+01 # Ow SPCE - 697 230 7 0.424 -1.030830e+01 6.143320e-01 -1.140367e+01 # Hw SPCE - 698 231 7 0.424 -1.119721e+01 -6.536554e+00 -1.140343e+01 # Hw SPCE - 699 231 8 -0.848 -1.140444e+01 -6.841590e+00 -1.047391e+01 # Ow SPCE - 700 231 7 0.424 -1.141243e+01 -6.053451e+00 -9.858461e+00 # Hw SPCE - 701 232 7 0.424 6.822561e+00 5.097034e+00 -3.871112e+00 # Hw SPCE - 702 232 8 -0.848 5.972056e+00 4.689714e+00 -3.538347e+00 # Ow SPCE - 703 232 7 0.424 5.225779e+00 4.919221e+00 -4.163165e+00 # Hw SPCE - 704 233 7 0.424 1.139513e+01 -2.078228e+00 -1.023403e+01 # Hw SPCE - 705 233 8 -0.848 1.078680e+01 -2.299531e+00 -1.099624e+01 # Ow SPCE - 706 233 7 0.424 1.044121e+01 -1.453991e+00 -1.140321e+01 # Hw SPCE - 707 234 7 0.424 7.435297e+00 5.596897e+00 -8.572210e-01 # Hw SPCE - 708 234 8 -0.848 7.630144e+00 4.620774e+00 -7.612010e-01 # Ow SPCE - 709 234 7 0.424 8.619691e+00 4.476587e+00 -7.637170e-01 # Hw SPCE - 710 235 7 0.424 -8.525029e+00 1.136210e+01 1.130281e+01 # Hw SPCE - 711 235 8 -0.848 -8.875944e+00 1.140264e+01 1.036728e+01 # Ow SPCE - 712 235 7 0.424 -8.585654e+00 1.058703e+01 9.866768e+00 # Hw SPCE - 713 236 7 0.424 -1.139956e+01 3.569052e+00 -1.051899e+01 # Hw SPCE - 714 236 8 -0.848 -1.140695e+01 2.888706e+00 -9.786133e+00 # Ow SPCE - 715 236 7 0.424 -1.139912e+01 3.352810e+00 -8.900387e+00 # Hw SPCE - 716 237 7 0.424 -4.833647e+00 -8.879930e-01 7.773738e+00 # Hw SPCE - 717 237 8 -0.848 -5.215014e+00 -1.774173e+00 8.036880e+00 # Ow SPCE - 718 237 7 0.424 -6.052155e+00 -1.633106e+00 8.565363e+00 # Hw SPCE - 719 238 7 0.424 -8.591356e+00 -5.397724e+00 -9.079272e+00 # Hw SPCE - 720 238 8 -0.848 -8.007226e+00 -6.057884e+00 -9.551481e+00 # Ow SPCE - 721 238 7 0.424 -8.511519e+00 -6.910328e+00 -9.689421e+00 # Hw SPCE - 722 239 7 0.424 7.929206e+00 2.361919e+00 -6.104653e+00 # Hw SPCE - 723 239 8 -0.848 7.123853e+00 2.739272e+00 -6.561831e+00 # Ow SPCE - 724 239 7 0.424 6.353951e+00 2.752421e+00 -5.923804e+00 # Hw SPCE - 725 240 7 0.424 5.683737e+00 -1.139606e+01 1.331439e+00 # Hw SPCE - 726 240 8 -0.848 6.591649e+00 -1.138898e+01 1.750540e+00 # Ow SPCE - 727 240 7 0.424 6.510368e+00 -1.114884e+01 2.717869e+00 # Hw SPCE - 728 241 7 0.424 5.523064e+00 3.271186e+00 7.129502e+00 # Hw SPCE - 729 241 8 -0.848 5.618197e+00 2.321380e+00 6.831475e+00 # Ow SPCE - 730 241 7 0.424 4.714257e+00 1.897348e+00 6.775910e+00 # Hw SPCE - 731 242 7 0.424 -6.048632e+00 -1.043369e+01 9.376400e-01 # Hw SPCE - 732 242 8 -0.848 -5.904429e+00 -1.138045e+01 6.498130e-01 # Ow SPCE - 733 242 7 0.424 -5.661160e+00 -1.140064e+01 -3.199360e-01 # Hw SPCE - 734 243 7 0.424 -1.093691e+01 -2.490901e+00 1.140056e+01 # Hw SPCE - 735 243 8 -0.848 -1.140171e+01 -3.376317e+00 1.140003e+01 # Ow SPCE - 736 243 7 0.424 -1.072185e+01 -4.109650e+00 1.139554e+01 # Hw SPCE - 737 244 7 0.424 -7.248700e-01 -1.856490e+00 1.128969e+01 # Hw SPCE - 738 244 8 -0.848 -8.247480e-01 -8.660470e-01 1.138481e+01 # Ow SPCE - 739 244 7 0.424 -1.796110e+00 -6.289300e-01 1.140000e+01 # Hw SPCE - 740 245 7 0.424 1.630825e+00 -1.071310e+01 1.106892e+01 # Hw SPCE - 741 245 8 -0.848 2.314696e+00 -1.140231e+01 1.130833e+01 # Ow SPCE - 742 245 7 0.424 3.137748e+00 -1.126026e+01 1.075841e+01 # Hw SPCE - 743 246 7 0.424 1.140308e+01 7.257690e+00 2.264905e+00 # Hw SPCE - 744 246 8 -0.848 1.113301e+01 8.204569e+00 2.090312e+00 # Ow SPCE - 745 246 7 0.424 1.141275e+01 8.778308e+00 2.860097e+00 # Hw SPCE - 746 247 7 0.424 2.289179e+00 6.703586e+00 6.864875e+00 # Hw SPCE - 747 247 8 -0.848 1.379882e+00 6.751204e+00 6.451460e+00 # Ow SPCE - 748 247 7 0.424 7.965710e-01 7.352558e+00 6.997464e+00 # Hw SPCE - 749 248 7 0.424 8.661101e+00 -9.112223e+00 -3.273145e+00 # Hw SPCE - 750 248 8 -0.848 8.953095e+00 -8.482397e+00 -3.992908e+00 # Ow SPCE - 751 248 7 0.424 9.661501e+00 -8.917080e+00 -4.548976e+00 # Hw SPCE - 752 249 7 0.424 5.426874e+00 -1.102154e+00 -1.121024e+01 # Hw SPCE - 753 249 8 -0.848 4.464239e+00 -1.355972e+00 -1.130464e+01 # Ow SPCE - 754 249 7 0.424 4.389825e+00 -2.347561e+00 -1.141053e+01 # Hw SPCE - 755 250 7 0.424 1.043323e+01 -5.342604e+00 7.966823e+00 # Hw SPCE - 756 250 8 -0.848 1.117958e+01 -4.930067e+00 7.444542e+00 # Ow SPCE - 757 250 7 0.424 1.140126e+01 -4.034571e+00 7.830473e+00 # Hw SPCE - 758 251 7 0.424 -4.827037e+00 -2.525252e+00 -6.539024e+00 # Hw SPCE - 759 251 8 -0.848 -5.101215e+00 -3.350505e+00 -6.045280e+00 # Ow SPCE - 760 251 7 0.424 -4.466667e+00 -4.093197e+00 -6.259187e+00 # Hw SPCE - 761 252 7 0.424 4.193793e+00 1.140261e+01 -1.187685e+00 # Hw SPCE - 762 252 8 -0.848 4.810347e+00 1.100314e+01 -1.866128e+00 # Ow SPCE - 763 252 7 0.424 5.725200e+00 1.139119e+01 -1.754509e+00 # Hw SPCE - 764 253 7 0.424 8.932037e+00 -4.806532e+00 1.880065e+00 # Hw SPCE - 765 253 8 -0.848 8.383239e+00 -3.981983e+00 1.742439e+00 # Ow SPCE - 766 253 7 0.424 8.988080e+00 -3.192172e+00 1.640635e+00 # Hw SPCE - 767 254 7 0.424 7.854156e+00 -3.136794e+00 -1.136673e+01 # Hw SPCE - 768 254 8 -0.848 7.327773e+00 -3.987024e+00 -1.137227e+01 # Ow SPCE - 769 254 7 0.424 7.952025e+00 -4.765072e+00 -1.144263e+01 # Hw SPCE - 770 255 7 0.424 -7.418407e+00 5.613226e+00 5.066635e+00 # Hw SPCE - 771 255 8 -0.848 -6.635481e+00 5.010818e+00 4.911292e+00 # Ow SPCE - 772 255 7 0.424 -6.335725e+00 4.622400e+00 5.782658e+00 # Hw SPCE - 773 256 7 0.424 5.440648e+00 1.140137e+01 1.139892e+01 # Hw SPCE - 774 256 8 -0.848 4.450316e+00 1.128238e+01 1.132762e+01 # Ow SPCE - 775 256 7 0.424 4.225039e+00 1.031100e+01 1.140293e+01 # Hw SPCE - 776 257 7 0.424 -4.792862e+00 4.593260e-01 1.045338e+01 # Hw SPCE - 777 257 8 -0.848 -5.023943e+00 1.824520e-01 1.138609e+01 # Ow SPCE - 778 257 7 0.424 -5.591795e+00 -6.402180e-01 1.135855e+01 # Hw SPCE - 779 258 7 0.424 6.410074e+00 -5.199087e+00 -6.571951e+00 # Hw SPCE - 780 258 8 -0.848 5.619528e+00 -4.655607e+00 -6.289695e+00 # Ow SPCE - 781 258 7 0.424 4.865246e+00 -5.265602e+00 -6.046870e+00 # Hw SPCE - 782 259 7 0.424 -6.901040e-01 6.196203e+00 -1.235451e+00 # Hw SPCE - 783 259 8 -0.848 -2.455600e-02 6.115239e+00 -4.935000e-01 # Ow SPCE - 784 259 7 0.424 -3.825080e-01 6.563286e+00 3.257220e-01 # Hw SPCE - 785 260 7 0.424 -5.240525e+00 3.394820e-01 4.185936e+00 # Hw SPCE - 786 260 8 -0.848 -6.139458e+00 1.891700e-02 3.887342e+00 # Ow SPCE - 787 260 7 0.424 -6.028475e+00 -7.740040e-01 3.288210e+00 # Hw SPCE - 788 261 7 0.424 -3.467180e+00 -2.083763e+00 1.755427e+00 # Hw SPCE - 789 261 8 -0.848 -3.041511e+00 -1.190426e+00 1.899495e+00 # Ow SPCE - 790 261 7 0.424 -2.188862e+00 -1.305780e+00 2.409085e+00 # Hw SPCE - 791 262 7 0.424 1.057664e+01 -1.041172e+01 8.460650e-01 # Hw SPCE - 792 262 8 -0.848 1.014518e+01 -1.131375e+01 8.600240e-01 # Ow SPCE - 793 262 7 0.424 9.262750e+00 -1.126843e+01 3.917610e-01 # Hw SPCE - 794 263 7 0.424 -1.713768e+00 -5.104710e+00 -1.141219e+01 # Hw SPCE - 795 263 8 -0.848 -7.870310e-01 -5.239178e+00 -1.106137e+01 # Ow SPCE - 796 263 7 0.424 -4.550090e-01 -6.142064e+00 -1.133442e+01 # Hw SPCE - 797 264 7 0.424 3.730852e+00 -5.732898e+00 -2.926063e+00 # Hw SPCE - 798 264 8 -0.848 3.295772e+00 -6.172343e+00 -2.140191e+00 # Ow SPCE - 799 264 7 0.424 3.390275e+00 -7.164768e+00 -2.218685e+00 # Hw SPCE - 800 265 7 0.424 8.308976e+00 7.772645e+00 -2.994055e+00 # Hw SPCE - 801 265 8 -0.848 7.362642e+00 8.070736e+00 -3.118934e+00 # Ow SPCE - 802 265 7 0.424 6.973175e+00 8.323512e+00 -2.233260e+00 # Hw SPCE - 803 266 7 0.424 4.741161e+00 -8.487520e+00 -6.665563e+00 # Hw SPCE - 804 266 8 -0.848 5.661829e+00 -8.099885e+00 -6.619629e+00 # Ow SPCE - 805 266 7 0.424 6.328762e+00 -8.791066e+00 -6.897960e+00 # Hw SPCE - 806 267 7 0.424 1.139715e+01 -3.382200e-02 8.768628e+00 # Hw SPCE - 807 267 8 -0.848 1.131997e+01 -5.352450e-01 9.630382e+00 # Ow SPCE - 808 267 7 0.424 1.140552e+01 -1.515883e+00 9.454230e+00 # Hw SPCE - 809 268 7 0.424 3.899079e+00 6.639875e+00 -8.479916e+00 # Hw SPCE - 810 268 8 -0.848 3.260633e+00 7.402130e+00 -8.373360e+00 # Ow SPCE - 811 268 7 0.424 3.770784e+00 8.261373e+00 -8.335317e+00 # Hw SPCE - 812 269 7 0.424 1.121301e+01 -7.736022e+00 1.049824e+01 # Hw SPCE - 813 269 8 -0.848 1.140066e+01 -7.720531e+00 9.516129e+00 # Ow SPCE - 814 269 7 0.424 1.137360e+01 -8.653373e+00 9.156861e+00 # Hw SPCE - 815 270 7 0.424 1.139911e+01 8.419981e+00 5.917345e+00 # Hw SPCE - 816 270 8 -0.848 1.140146e+01 7.428326e+00 6.046243e+00 # Ow SPCE - 817 270 7 0.424 1.102421e+01 6.985583e+00 5.232817e+00 # Hw SPCE - 818 271 7 0.424 3.537685e+00 -7.395864e+00 9.979270e+00 # Hw SPCE - 819 271 8 -0.848 3.401061e+00 -8.215064e+00 1.053627e+01 # Ow SPCE - 820 271 7 0.424 2.965932e+00 -7.961887e+00 1.140031e+01 # Hw SPCE - 821 272 7 0.424 -4.714696e+00 1.522778e+00 -1.786258e+00 # Hw SPCE - 822 272 8 -0.848 -3.978060e+00 1.382167e+00 -1.124748e+00 # Ow SPCE - 823 272 7 0.424 -4.064275e+00 4.726090e-01 -7.182120e-01 # Hw SPCE - 824 273 7 0.424 4.764277e+00 7.500250e+00 1.712658e+00 # Hw SPCE - 825 273 8 -0.848 3.793898e+00 7.703178e+00 1.843751e+00 # Ow SPCE - 826 273 7 0.424 3.314200e+00 6.871391e+00 2.123072e+00 # Hw SPCE - 827 274 7 0.424 1.672581e+00 -4.870612e+00 4.517367e+00 # Hw SPCE - 828 274 8 -0.848 1.322657e+00 -4.133127e+00 5.095007e+00 # Ow SPCE - 829 274 7 0.424 1.761886e+00 -4.175632e+00 5.992376e+00 # Hw SPCE - 830 275 7 0.424 -2.749099e+00 -1.125783e+01 -1.025336e+00 # Hw SPCE - 831 275 8 -0.848 -3.046347e+00 -1.076287e+01 -1.841829e+00 # Ow SPCE - 832 275 7 0.424 -3.476815e+00 -1.140100e+01 -2.480175e+00 # Hw SPCE - 833 276 7 0.424 -1.862940e+00 6.930635e+00 1.140265e+01 # Hw SPCE - 834 276 8 -0.848 -1.861225e+00 7.909974e+00 1.120044e+01 # Ow SPCE - 835 276 7 0.424 -1.368361e+00 8.072976e+00 1.034573e+01 # Hw SPCE - 836 277 7 0.424 3.838370e-01 -2.205209e+00 -1.140139e+01 # Hw SPCE - 837 277 8 -0.848 4.148680e-01 -2.364229e+00 -1.041461e+01 # Ow SPCE - 838 277 7 0.424 1.293546e+00 -2.051318e+00 -1.005404e+01 # Hw SPCE - 839 278 7 0.424 4.708055e+00 -1.107771e+01 -8.416902e+00 # Hw SPCE - 840 278 8 -0.848 4.922665e+00 -1.137479e+01 -7.486481e+00 # Ow SPCE - 841 278 7 0.424 4.083806e+00 -1.139970e+01 -6.942704e+00 # Hw SPCE - 842 279 7 0.424 7.610176e+00 4.216351e+00 5.193014e+00 # Hw SPCE - 843 279 8 -0.848 8.499589e+00 4.321884e+00 5.637769e+00 # Ow SPCE - 844 279 7 0.424 8.641123e+00 5.282680e+00 5.876180e+00 # Hw SPCE - 845 280 7 0.424 6.588021e+00 2.929957e+00 2.349317e+00 # Hw SPCE - 846 280 8 -0.848 7.113261e+00 2.309168e+00 2.931334e+00 # Ow SPCE - 847 280 7 0.424 6.496019e+00 1.846891e+00 3.567976e+00 # Hw SPCE - 848 281 7 0.424 3.534609e+00 -4.761906e+00 1.141501e+01 # Hw SPCE - 849 281 8 -0.848 2.586498e+00 -4.445745e+00 1.138144e+01 # Ow SPCE - 850 281 7 0.424 2.569274e+00 -3.446349e+00 1.135126e+01 # Hw SPCE - 851 282 7 0.424 -5.054462e+00 -3.248816e+00 5.206651e+00 # Hw SPCE - 852 282 8 -0.848 -4.125962e+00 -3.326612e+00 4.843561e+00 # Ow SPCE - 853 282 7 0.424 -3.645461e+00 -2.458538e+00 4.968321e+00 # Hw SPCE - 854 283 7 0.424 1.143637e+01 -8.271968e+00 -1.124978e+00 # Hw SPCE - 855 283 8 -0.848 1.132836e+01 -8.383929e+00 -2.112804e+00 # Ow SPCE - 856 283 7 0.424 1.139400e+01 -7.491196e+00 -2.558584e+00 # Hw SPCE - 857 284 7 0.424 -1.140662e+01 -3.834607e+00 8.436000e+00 # Hw SPCE - 858 284 8 -0.848 -1.082678e+01 -4.649259e+00 8.447637e+00 # Ow SPCE - 859 284 7 0.424 -1.140085e+01 -5.466216e+00 8.502655e+00 # Hw SPCE - 860 285 7 0.424 -4.957126e+00 -4.890335e+00 7.839485e+00 # Hw SPCE - 861 285 8 -0.848 -5.591981e+00 -5.587103e+00 8.173359e+00 # Ow SPCE - 862 285 7 0.424 -6.026115e+00 -5.266511e+00 9.015230e+00 # Hw SPCE - 863 286 7 0.424 -3.210296e+00 -1.102958e+01 1.138664e+01 # Hw SPCE - 864 286 8 -0.848 -2.282787e+00 -1.140251e+01 1.141200e+01 # Ow SPCE - 865 286 7 0.424 -1.897747e+00 -1.140142e+01 1.048910e+01 # Hw SPCE - 866 287 7 0.424 -2.335420e+00 -9.386650e-01 -1.138731e+01 # Hw SPCE - 867 287 8 -0.848 -2.952933e+00 -1.521880e-01 -1.139878e+01 # Ow SPCE - 868 287 7 0.424 -2.417201e+00 6.921860e-01 -1.140350e+01 # Hw SPCE - 869 288 7 0.424 -4.754293e+00 2.683467e+00 8.419142e+00 # Hw SPCE - 870 288 8 -0.848 -4.659221e+00 3.647833e+00 8.172241e+00 # Ow SPCE - 871 288 7 0.424 -3.980844e+00 4.078908e+00 8.767202e+00 # Hw SPCE - 872 289 7 0.424 -3.390273e+00 -6.319922e+00 -3.157590e+00 # Hw SPCE - 873 289 8 -0.848 -3.810022e+00 -5.627264e+00 -3.744136e+00 # Ow SPCE - 874 289 7 0.424 -4.792387e+00 -5.800639e+00 -3.814133e+00 # Hw SPCE - 875 290 7 0.424 -1.048564e+01 7.396450e-01 -5.837584e+00 # Hw SPCE - 876 290 8 -0.848 -1.139822e+01 1.145721e+00 -5.789679e+00 # Ow SPCE - 877 290 7 0.424 -1.137760e+01 2.060483e+00 -6.193146e+00 # Hw SPCE - 878 291 7 0.424 1.140006e+01 4.886800e-02 5.684340e+00 # Hw SPCE - 879 291 8 -0.848 1.127965e+01 7.213160e-01 4.954055e+00 # Ow SPCE - 880 291 7 0.424 1.139588e+01 1.642122e+00 5.326355e+00 # Hw SPCE - 881 292 7 0.424 7.693375e+00 -8.291726e+00 1.140009e+01 # Hw SPCE - 882 292 8 -0.848 6.694755e+00 -8.239204e+00 1.140007e+01 # Ow SPCE - 883 292 7 0.424 6.411420e+00 -7.280183e+00 1.140005e+01 # Hw SPCE - 884 293 7 0.424 6.850360e+00 1.140645e+01 3.955226e+00 # Hw SPCE - 885 293 8 -0.848 6.045836e+00 1.081836e+01 4.038271e+00 # Ow SPCE - 886 293 7 0.424 5.219635e+00 1.138174e+01 4.037380e+00 # Hw SPCE - 887 294 7 0.424 1.431440e+00 -6.105767e+00 -8.635102e+00 # Hw SPCE - 888 294 8 -0.848 2.375797e+00 -5.834873e+00 -8.448535e+00 # Ow SPCE - 889 294 7 0.424 2.814841e+00 -6.528391e+00 -7.877332e+00 # Hw SPCE - 890 295 7 0.424 -5.738658e+00 -8.940900e+00 6.508251e+00 # Hw SPCE - 891 295 8 -0.848 -5.493203e+00 -9.743480e+00 7.051957e+00 # Ow SPCE - 892 295 7 0.424 -4.599226e+00 -1.008328e+01 6.759823e+00 # Hw SPCE - 893 296 7 0.424 -2.955721e+00 2.740070e+00 1.124832e+01 # Hw SPCE - 894 296 8 -0.848 -2.012948e+00 3.036792e+00 1.140042e+01 # Ow SPCE - 895 296 7 0.424 -1.887656e+00 3.954838e+00 1.102426e+01 # Hw SPCE - 896 297 7 0.424 -1.047357e+01 -1.100750e+01 -5.458060e+00 # Hw SPCE - 897 297 8 -0.848 -1.131423e+01 -1.129778e+01 -5.000863e+00 # Ow SPCE - 898 297 7 0.424 -1.114162e+01 -1.140349e+01 -4.021561e+00 # Hw SPCE - 899 298 7 0.424 -1.006179e+01 -4.022479e+00 2.059204e+00 # Hw SPCE - 900 298 8 -0.848 -9.079895e+00 -4.091704e+00 2.235555e+00 # Ow SPCE - 901 298 7 0.424 -8.864435e+00 -5.010915e+00 2.565143e+00 # Hw SPCE - 902 299 7 0.424 -2.699562e+00 1.676409e+00 5.842658e+00 # Hw SPCE - 903 299 8 -0.848 -2.898233e+00 2.651788e+00 5.938387e+00 # Ow SPCE - 904 299 7 0.424 -3.716761e+00 2.878593e+00 5.410588e+00 # Hw SPCE - 905 300 7 0.424 1.092921e+01 -8.738343e+00 -7.261444e+00 # Hw SPCE - 906 300 8 -0.848 1.146488e+01 -7.980917e+00 -7.634750e+00 # Ow SPCE - 907 300 7 0.424 1.094234e+01 -7.527017e+00 -8.356497e+00 # Hw SPCE - 908 301 7 0.424 8.773770e+00 9.233553e+00 4.715591e+00 # Hw SPCE - 909 301 8 -0.848 8.199146e+00 8.729215e+00 4.071038e+00 # Ow SPCE - 910 301 7 0.424 8.434870e+00 8.994559e+00 3.136144e+00 # Hw SPCE - 911 302 7 0.424 1.138245e+01 -3.167450e+00 4.848743e+00 # Hw SPCE - 912 302 8 -0.848 1.112542e+01 -4.005603e+00 4.367665e+00 # Ow SPCE - 913 302 7 0.424 1.138521e+01 -3.930365e+00 3.404936e+00 # Hw SPCE - 914 303 7 0.424 1.608743e+00 4.432890e+00 1.746011e+00 # Hw SPCE - 915 303 8 -0.848 7.541940e-01 3.919953e+00 1.664514e+00 # Ow SPCE - 916 303 7 0.424 7.928670e-01 3.334354e+00 8.548370e-01 # Hw SPCE - 917 304 7 0.424 -8.774607e+00 1.416540e-01 -3.402046e+00 # Hw SPCE - 918 304 8 -0.848 -8.647904e+00 1.131868e+00 -3.343548e+00 # Ow SPCE - 919 304 7 0.424 -7.749243e+00 1.330378e+00 -2.952393e+00 # Hw SPCE - 920 305 7 0.424 -7.317969e+00 4.735334e+00 -5.325045e+00 # Hw SPCE - 921 305 8 -0.848 -7.610054e+00 3.779982e+00 -5.280438e+00 # Ow SPCE - 922 305 7 0.424 -8.606580e+00 3.739154e+00 -5.207859e+00 # Hw SPCE - 923 306 7 0.424 -8.072209e+00 -8.722098e+00 -3.617202e+00 # Hw SPCE - 924 306 8 -0.848 -8.314055e+00 -7.752236e+00 -3.587543e+00 # Ow SPCE - 925 306 7 0.424 -7.491741e+00 -7.208659e+00 -3.419251e+00 # Hw SPCE - 926 307 7 0.424 1.010206e+00 7.118780e+00 -1.082385e+01 # Hw SPCE - 927 307 8 -0.848 9.341820e-01 8.028830e+00 -1.123131e+01 # Ow SPCE - 928 307 7 0.424 1.848912e+00 8.395227e+00 -1.140167e+01 # Hw SPCE - 929 308 7 0.424 7.426990e+00 5.477848e+00 8.612493e+00 # Hw SPCE - 930 308 8 -0.848 7.617070e+00 4.530299e+00 8.869437e+00 # Ow SPCE - 931 308 7 0.424 8.585985e+00 4.332581e+00 8.720742e+00 # Hw SPCE - 932 309 7 0.424 -1.379617e+00 8.376476e+00 -3.754854e+00 # Hw SPCE - 933 309 8 -0.848 -5.219460e-01 8.630737e+00 -3.307917e+00 # Ow SPCE - 934 309 7 0.424 -7.140540e-01 8.972790e+00 -2.388084e+00 # Hw SPCE - 935 310 7 0.424 4.311280e+00 1.129372e+01 -7.821470e+00 # Hw SPCE - 936 310 8 -0.848 5.304060e+00 1.140013e+01 -7.876812e+00 # Ow SPCE - 937 310 7 0.424 5.731799e+00 1.049983e+01 -7.957473e+00 # Hw SPCE - 938 311 7 0.424 9.454359e+00 -6.328562e+00 -6.049946e+00 # Hw SPCE - 939 311 8 -0.848 1.030003e+01 -5.809344e+00 -5.926454e+00 # Ow SPCE - 940 311 7 0.424 1.087442e+01 -6.264715e+00 -5.246226e+00 # Hw SPCE - 941 312 7 0.424 6.183776e+00 -5.373044e+00 -7.441550e-01 # Hw SPCE - 942 312 8 -0.848 6.846197e+00 -4.637869e+00 -8.880870e-01 # Ow SPCE - 943 312 7 0.424 6.361625e+00 -3.771441e+00 -1.008468e+00 # Hw SPCE - 944 313 7 0.424 -9.850761e+00 -1.399569e+00 3.597855e+00 # Hw SPCE - 945 313 8 -0.848 -9.034599e+00 -1.084468e+00 3.113510e+00 # Ow SPCE - 946 313 7 0.424 -9.138658e+00 -1.180030e-01 2.878742e+00 # Hw SPCE - 947 314 7 0.424 7.683187e+00 8.023653e+00 1.137583e+01 # Hw SPCE - 948 314 8 -0.848 6.914532e+00 8.392697e+00 1.085335e+01 # Ow SPCE - 949 314 7 0.424 7.028280e+00 8.164006e+00 9.886524e+00 # Hw SPCE - 950 315 7 0.424 6.912320e+00 7.852289e+00 6.695428e+00 # Hw SPCE - 951 315 8 -0.848 6.198144e+00 7.187200e+00 6.477234e+00 # Ow SPCE - 952 315 7 0.424 6.209123e+00 6.996267e+00 5.495693e+00 # Hw SPCE - 953 316 7 0.424 -5.475105e+00 -9.029975e+00 -2.148667e+00 # Hw SPCE - 954 316 8 -0.848 -5.237358e+00 -8.172905e+00 -1.691603e+00 # Ow SPCE - 955 316 7 0.424 -4.773004e+00 -8.372918e+00 -8.288350e-01 # Hw SPCE - 956 317 7 0.424 -5.584788e+00 -4.688362e+00 -1.143711e+00 # Hw SPCE - 957 317 8 -0.848 -4.610820e+00 -4.648094e+00 -9.206300e-01 # Ow SPCE - 958 317 7 0.424 -4.311866e+00 -3.693973e+00 -9.039530e-01 # Hw SPCE - 959 318 7 0.424 4.238995e+00 6.249600e-01 -9.064319e+00 # Hw SPCE - 960 318 8 -0.848 4.832481e+00 1.424594e+00 -8.972890e+00 # Ow SPCE - 961 318 7 0.424 5.784171e+00 1.126610e+00 -8.898781e+00 # Hw SPCE - 962 319 7 0.424 5.067138e+00 -7.631930e+00 -9.522211e+00 # Hw SPCE - 963 319 8 -0.848 5.102639e+00 -6.725575e+00 -9.943233e+00 # Ow SPCE - 964 319 7 0.424 5.428211e+00 -6.059052e+00 -9.272598e+00 # Hw SPCE - 965 320 7 0.424 3.411368e+00 -5.771390e-01 5.520753e+00 # Hw SPCE - 966 320 8 -0.848 2.640116e+00 -1.209424e+00 5.594146e+00 # Ow SPCE - 967 320 7 0.424 1.798943e+00 -7.421160e-01 5.322023e+00 # Hw SPCE - 968 321 7 0.424 2.692476e+00 8.805874e+00 -1.192345e+00 # Hw SPCE - 969 321 8 -0.848 1.816216e+00 8.454750e+00 -8.623750e-01 # Ow SPCE - 970 321 7 0.424 1.415891e+00 9.108234e+00 -2.199590e-01 # Hw SPCE - 971 322 7 0.424 -6.839938e+00 -5.915797e+00 -6.046419e+00 # Hw SPCE - 972 322 8 -0.848 -7.775089e+00 -6.166105e+00 -6.297096e+00 # Ow SPCE - 973 322 7 0.424 -7.791139e+00 -7.111374e+00 -6.622992e+00 # Hw SPCE - 974 323 7 0.424 -7.850996e+00 4.856511e+00 -2.375345e+00 # Hw SPCE - 975 323 8 -0.848 -7.022589e+00 4.301005e+00 -2.303541e+00 # Ow SPCE - 976 323 7 0.424 -6.970325e+00 3.896973e+00 -1.390291e+00 # Hw SPCE - 977 324 7 0.424 -4.995510e-01 9.031173e+00 2.309447e+00 # Hw SPCE - 978 324 8 -0.848 2.574150e-01 8.856996e+00 2.939261e+00 # Ow SPCE - 979 324 7 0.424 3.257380e-01 7.874892e+00 3.114766e+00 # Hw SPCE - 980 325 7 0.424 -5.704083e+00 -6.190855e+00 5.216556e+00 # Hw SPCE - 981 325 8 -0.848 -4.732007e+00 -6.425448e+00 5.222492e+00 # Ow SPCE - 982 325 7 0.424 -4.541496e+00 -7.075459e+00 4.486836e+00 # Hw SPCE - 983 326 7 0.424 1.432295e+00 1.140161e+01 1.130171e+01 # Hw SPCE - 984 326 8 -0.848 4.351620e-01 1.139119e+01 1.122677e+01 # Ow SPCE - 985 326 7 0.424 9.722500e-02 1.046687e+01 1.140407e+01 # Hw SPCE - 986 327 7 0.424 -6.409939e+00 2.841223e+00 1.129545e+01 # Hw SPCE - 987 327 8 -0.848 -6.908388e+00 3.702576e+00 1.139353e+01 # Ow SPCE - 988 327 7 0.424 -7.891500e+00 3.519739e+00 1.140137e+01 # Hw SPCE - 989 328 7 0.424 -9.549911e+00 2.775207e+00 3.432940e-01 # Hw SPCE - 990 328 8 -0.848 -9.917439e+00 1.904378e+00 6.697590e-01 # Ow SPCE - 991 328 7 0.424 -1.079249e+01 2.062443e+00 1.127244e+00 # Hw SPCE - 992 329 7 0.424 9.125509e+00 -1.558619e+00 1.140124e+01 # Hw SPCE - 993 329 8 -0.848 8.475417e+00 -7.987630e-01 1.140157e+01 # Ow SPCE - 994 329 7 0.424 8.975136e+00 6.742300e-02 1.139996e+01 # Hw SPCE - 995 330 7 0.424 1.140683e+01 5.096285e+00 8.069098e+00 # Hw SPCE - 996 330 8 -0.848 1.137155e+01 4.210612e+00 7.606131e+00 # Ow SPCE - 997 330 7 0.424 1.139878e+01 4.350576e+00 6.616349e+00 # Hw SPCE - 998 331 7 0.424 -1.140536e+01 4.272576e+00 1.138480e+01 # Hw SPCE - 999 331 8 -0.848 -1.083400e+01 3.661020e+00 1.083750e+01 # Ow SPCE - 1000 331 7 0.424 -1.141055e+01 3.142261e+00 1.020625e+01 # Hw SPCE - 1001 332 7 0.424 2.138866e+00 -4.636245e+00 -1.134554e+01 # Hw SPCE - 1002 332 8 -0.848 2.899515e+00 -5.283435e+00 -1.139612e+01 # Ow SPCE - 1003 332 7 0.424 2.541857e+00 -6.216999e+00 -1.141930e+01 # Hw SPCE - 1004 333 7 0.424 -7.976182e+00 -3.504389e+00 7.225288e+00 # Hw SPCE - 1005 333 8 -0.848 -8.007417e+00 -3.319096e+00 6.243101e+00 # Ow SPCE - 1006 333 7 0.424 -7.858561e+00 -4.169558e+00 5.738566e+00 # Hw SPCE - 1007 334 7 0.424 -1.140111e+01 -8.668803e+00 1.112555e+01 # Hw SPCE - 1008 334 8 -0.848 -1.079858e+01 -7.881809e+00 1.125818e+01 # Ow SPCE - 1009 334 7 0.424 -1.133939e+01 -7.040898e+00 1.123842e+01 # Hw SPCE - 1010 335 7 0.424 1.140572e+01 1.093268e+01 9.743255e+00 # Hw SPCE - 1011 335 8 -0.848 1.139217e+01 1.033496e+01 1.054484e+01 # Ow SPCE - 1012 335 7 0.424 1.140346e+01 1.089131e+01 1.137571e+01 # Hw SPCE - 1013 336 7 0.424 5.727271e+00 -3.044354e+00 -8.817674e+00 # Hw SPCE - 1014 336 8 -0.848 4.846823e+00 -2.722241e+00 -8.469744e+00 # Ow SPCE - 1015 336 7 0.424 4.151545e+00 -3.424975e+00 -8.620587e+00 # Hw SPCE - 1016 337 7 0.424 -4.494529e+00 -6.745850e-01 -8.878733e+00 # Hw SPCE - 1017 337 8 -0.848 -4.762830e+00 2.659450e-01 -8.670364e+00 # Ow SPCE - 1018 337 7 0.424 -4.311740e+00 5.625280e-01 -7.828607e+00 # Hw SPCE - 1019 338 7 0.424 1.109452e+01 -1.143153e+01 -1.057877e+01 # Hw SPCE - 1020 338 8 -0.848 1.144152e+01 -1.101840e+01 -1.142074e+01 # Ow SPCE - 1021 338 7 0.424 1.128000e+01 -1.003177e+01 -1.139907e+01 # Hw SPCE - 1022 339 7 0.424 -5.939133e+00 -7.100578e+00 1.138740e+01 # Hw SPCE - 1023 339 8 -0.848 -4.946706e+00 -6.977828e+00 1.139204e+01 # Ow SPCE - 1024 339 7 0.424 -4.500180e+00 -7.872598e+00 1.139246e+01 # Hw SPCE - 1025 340 7 0.424 4.901318e+00 -9.954390e+00 -1.141785e+01 # Hw SPCE - 1026 340 8 -0.848 4.734940e+00 -1.094044e+01 -1.141342e+01 # Ow SPCE - 1027 340 7 0.424 5.609152e+00 -1.142595e+01 -1.140745e+01 # Hw SPCE - 1028 341 7 0.424 8.645495e+00 9.992272e+00 -9.645612e+00 # Hw SPCE - 1029 341 8 -0.848 8.348791e+00 9.067093e+00 -9.408948e+00 # Ow SPCE - 1030 341 7 0.424 7.652237e+00 8.763864e+00 -1.005923e+01 # Hw SPCE - 1031 342 7 0.424 -8.535414e+00 -1.139997e+01 -2.349888e+00 # Hw SPCE - 1032 342 8 -0.848 -8.460360e+00 -1.083758e+01 -1.526432e+00 # Ow SPCE - 1033 342 7 0.424 -8.634073e+00 -1.140266e+01 -7.198930e-01 # Hw SPCE - 1034 343 7 0.424 1.140369e+01 -2.493969e+00 -6.266498e+00 # Hw SPCE - 1035 343 8 -0.848 1.136408e+01 -2.137162e+00 -7.199836e+00 # Ow SPCE - 1036 343 7 0.424 1.141430e+01 -1.138677e+00 -7.177374e+00 # Hw SPCE - 1037 344 7 0.424 1.140278e+01 -3.920090e+00 -3.452819e+00 # Hw SPCE - 1038 344 8 -0.848 1.095880e+01 -3.146518e+00 -3.000636e+00 # Ow SPCE - 1039 344 7 0.424 1.141001e+01 -2.296959e+00 -3.273883e+00 # Hw SPCE - 1040 345 7 0.424 5.433106e+00 -2.904278e+00 -3.861121e+00 # Hw SPCE - 1041 345 8 -0.848 4.518072e+00 -2.763881e+00 -4.239278e+00 # Ow SPCE - 1042 345 7 0.424 4.017509e+00 -2.113448e+00 -3.667987e+00 # Hw SPCE - 1043 346 7 0.424 2.439068e+00 1.634801e+00 3.117307e+00 # Hw SPCE - 1044 346 8 -0.848 3.335346e+00 1.636277e+00 2.673818e+00 # Ow SPCE - 1045 346 7 0.424 3.519737e+00 7.306690e-01 2.291883e+00 # Hw SPCE - 1046 347 7 0.424 1.019880e+01 1.138168e+01 1.388952e+00 # Hw SPCE - 1047 347 8 -0.848 1.118206e+01 1.128757e+01 1.232880e+00 # Ow SPCE - 1048 347 7 0.424 1.137491e+01 1.138068e+01 2.560800e-01 # Hw SPCE - 1049 348 7 0.424 -2.868685e+00 2.370345e+00 -4.730381e+00 # Hw SPCE - 1050 348 8 -0.848 -3.262546e+00 2.386979e+00 -5.649400e+00 # Ow SPCE - 1051 348 7 0.424 -2.575479e+00 2.709062e+00 -6.300708e+00 # Hw SPCE - 1052 349 7 0.424 -1.139800e+01 -3.733391e+00 -7.578013e+00 # Hw SPCE - 1053 349 8 -0.848 -1.141349e+01 -4.659823e+00 -7.201871e+00 # Ow SPCE - 1054 349 7 0.424 -1.051166e+01 -4.884942e+00 -6.833066e+00 # Hw SPCE - 1055 350 7 0.424 1.017000e-02 8.512430e-01 -5.474616e+00 # Hw SPCE - 1056 350 8 -0.848 8.017330e-01 1.456860e+00 -5.393032e+00 # Ow SPCE - 1057 350 7 0.424 4.919770e-01 2.383237e+00 -5.178846e+00 # Hw SPCE - 1058 351 7 0.424 2.176588e+00 1.140173e+01 -1.048294e+01 # Hw SPCE - 1059 351 8 -0.848 1.279981e+00 1.107658e+01 -1.018232e+01 # Ow SPCE - 1060 351 7 0.424 1.384556e+00 1.053326e+01 -9.349332e+00 # Hw SPCE - 1061 352 7 0.424 3.987510e-01 -6.879172e+00 -2.447579e+00 # Hw SPCE - 1062 352 8 -0.848 -1.671340e-01 -6.069918e+00 -2.605320e+00 # Ow SPCE - 1063 352 7 0.424 2.919480e-01 -5.264109e+00 -2.231267e+00 # Hw SPCE - 1064 353 7 0.424 8.807161e+00 -5.562229e+00 5.462933e+00 # Hw SPCE - 1065 353 8 -0.848 7.822498e+00 -5.462782e+00 5.319585e+00 # Ow SPCE - 1066 353 7 0.424 7.657037e+00 -4.793422e+00 4.595306e+00 # Hw SPCE - 1067 354 7 0.424 -1.007086e+01 8.283920e+00 -3.301073e+00 # Hw SPCE - 1068 354 8 -0.848 -9.107346e+00 8.330730e+00 -3.564613e+00 # Ow SPCE - 1069 354 7 0.424 -8.814505e+00 7.441728e+00 -3.916635e+00 # Hw SPCE - 1070 355 7 0.424 6.541665e+00 1.140185e+01 6.938933e+00 # Hw SPCE - 1071 355 8 -0.848 7.348701e+00 1.081189e+01 6.913656e+00 # Ow SPCE - 1072 355 7 0.424 8.172086e+00 1.137594e+01 6.851301e+00 # Hw SPCE - 1073 356 7 0.424 1.376664e+00 1.139109e+01 -2.990883e+00 # Hw SPCE - 1074 356 8 -0.848 2.082163e+00 1.113762e+01 -3.652718e+00 # Ow SPCE - 1075 356 7 0.424 1.787053e+00 1.140007e+01 -4.571429e+00 # Hw SPCE - 1076 357 7 0.424 -2.416764e+00 -7.852200e-01 -3.924778e+00 # Hw SPCE - 1077 357 8 -0.848 -2.608735e+00 -1.528863e+00 -4.565201e+00 # Ow SPCE - 1078 357 7 0.424 -2.557615e+00 -2.404255e+00 -4.084499e+00 # Hw SPCE - 1079 358 7 0.424 -1.652816e+00 -2.035246e+00 -9.604180e-01 # Hw SPCE - 1080 358 8 -0.848 -9.684020e-01 -2.485966e+00 -3.873320e-01 # Ow SPCE - 1081 358 7 0.424 -1.228614e+00 -3.441145e+00 -2.461880e-01 # Hw SPCE - 1082 359 7 0.424 8.876415e+00 9.519043e+00 -5.731353e+00 # Hw SPCE - 1083 359 8 -0.848 8.287011e+00 9.780121e+00 -6.495840e+00 # Ow SPCE - 1084 359 7 0.424 8.465079e+00 1.073235e+01 -6.743929e+00 # Hw SPCE - 1085 360 7 0.424 3.460110e+00 8.459645e+00 -4.108028e+00 # Hw SPCE - 1086 360 8 -0.848 4.262708e+00 8.004795e+00 -4.493965e+00 # Ow SPCE - 1087 360 7 0.424 4.045043e+00 7.663922e+00 -5.408529e+00 # Hw SPCE - 1088 361 7 0.424 1.140370e+01 5.992628e+00 -9.931895e+00 # Hw SPCE - 1089 361 8 -0.848 1.140384e+01 5.210091e+00 -1.055450e+01 # Ow SPCE - 1090 361 7 0.424 1.094227e+01 5.461038e+00 -1.140536e+01 # Hw SPCE - -Bonds - - 1 1 2 1 # CT-CT - 2 2 3 2 # HC-CT - 3 2 4 2 # HC-CT - 4 2 5 2 # HC-CT - 5 2 6 1 # HC-CT - 6 2 7 1 # HC-CT - 7 2 8 1 # HC-CT - 8 3 9 1 # CT-OH - 9 4 10 9 # HO-OH - 10 5 12 11 # Ow-Hw - 11 5 13 12 # Ow-Hw - 12 5 15 14 # Ow-Hw - 13 5 16 15 # Ow-Hw - 14 5 18 17 # Ow-Hw - 15 5 19 18 # Ow-Hw - 16 5 21 20 # Ow-Hw - 17 5 22 21 # Ow-Hw - 18 5 24 23 # Ow-Hw - 19 5 25 24 # Ow-Hw - 20 5 27 26 # Ow-Hw - 21 5 28 27 # Ow-Hw - 22 5 30 29 # Ow-Hw - 23 5 31 30 # Ow-Hw - 24 5 33 32 # Ow-Hw - 25 5 34 33 # Ow-Hw - 26 5 36 35 # Ow-Hw - 27 5 37 36 # Ow-Hw - 28 5 39 38 # Ow-Hw - 29 5 40 39 # Ow-Hw - 30 5 42 41 # Ow-Hw - 31 5 43 42 # Ow-Hw - 32 5 45 44 # Ow-Hw - 33 5 46 45 # Ow-Hw - 34 5 48 47 # Ow-Hw - 35 5 49 48 # Ow-Hw - 36 5 51 50 # Ow-Hw - 37 5 52 51 # Ow-Hw - 38 5 54 53 # Ow-Hw - 39 5 55 54 # Ow-Hw - 40 5 57 56 # Ow-Hw - 41 5 58 57 # Ow-Hw - 42 5 60 59 # Ow-Hw - 43 5 61 60 # Ow-Hw - 44 5 63 62 # Ow-Hw - 45 5 64 63 # Ow-Hw - 46 5 66 65 # Ow-Hw - 47 5 67 66 # Ow-Hw - 48 5 69 68 # Ow-Hw - 49 5 70 69 # Ow-Hw - 50 5 72 71 # Ow-Hw - 51 5 73 72 # Ow-Hw - 52 5 75 74 # Ow-Hw - 53 5 76 75 # Ow-Hw - 54 5 78 77 # Ow-Hw - 55 5 79 78 # Ow-Hw - 56 5 81 80 # Ow-Hw - 57 5 82 81 # Ow-Hw - 58 5 84 83 # Ow-Hw - 59 5 85 84 # Ow-Hw - 60 5 87 86 # Ow-Hw - 61 5 88 87 # Ow-Hw - 62 5 90 89 # Ow-Hw - 63 5 91 90 # Ow-Hw - 64 5 93 92 # Ow-Hw - 65 5 94 93 # Ow-Hw - 66 5 96 95 # Ow-Hw - 67 5 97 96 # Ow-Hw - 68 5 99 98 # Ow-Hw - 69 5 100 99 # Ow-Hw - 70 5 102 101 # Ow-Hw - 71 5 103 102 # Ow-Hw - 72 5 105 104 # Ow-Hw - 73 5 106 105 # Ow-Hw - 74 5 108 107 # Ow-Hw - 75 5 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- 618 5 924 923 # Ow-Hw - 619 5 925 924 # Ow-Hw - 620 5 927 926 # Ow-Hw - 621 5 928 927 # Ow-Hw - 622 5 930 929 # Ow-Hw - 623 5 931 930 # Ow-Hw - 624 5 933 932 # Ow-Hw - 625 5 934 933 # Ow-Hw - 626 5 936 935 # Ow-Hw - 627 5 937 936 # Ow-Hw - 628 5 939 938 # Ow-Hw - 629 5 940 939 # Ow-Hw - 630 5 942 941 # Ow-Hw - 631 5 943 942 # Ow-Hw - 632 5 945 944 # Ow-Hw - 633 5 946 945 # Ow-Hw - 634 5 948 947 # Ow-Hw - 635 5 949 948 # Ow-Hw - 636 5 951 950 # Ow-Hw - 637 5 952 951 # Ow-Hw - 638 5 954 953 # Ow-Hw - 639 5 955 954 # Ow-Hw - 640 5 957 956 # Ow-Hw - 641 5 958 957 # Ow-Hw - 642 5 960 959 # Ow-Hw - 643 5 961 960 # Ow-Hw - 644 5 963 962 # Ow-Hw - 645 5 964 963 # Ow-Hw - 646 5 966 965 # Ow-Hw - 647 5 967 966 # Ow-Hw - 648 5 969 968 # Ow-Hw - 649 5 970 969 # Ow-Hw - 650 5 972 971 # Ow-Hw - 651 5 973 972 # Ow-Hw - 652 5 975 974 # Ow-Hw - 653 5 976 975 # Ow-Hw - 654 5 978 977 # Ow-Hw - 655 5 979 978 # Ow-Hw - 656 5 981 980 # Ow-Hw - 657 5 982 981 # Ow-Hw - 658 5 984 983 # Ow-Hw - 659 5 985 984 # Ow-Hw - 660 5 987 986 # Ow-Hw - 661 5 988 987 # Ow-Hw - 662 5 990 989 # Ow-Hw - 663 5 991 990 # Ow-Hw - 664 5 993 992 # Ow-Hw - 665 5 994 993 # Ow-Hw - 666 5 996 995 # Ow-Hw - 667 5 997 996 # Ow-Hw - 668 5 999 998 # Ow-Hw - 669 5 1000 999 # Ow-Hw - 670 5 1002 1001 # Ow-Hw - 671 5 1003 1002 # Ow-Hw - 672 5 1005 1004 # Ow-Hw - 673 5 1006 1005 # Ow-Hw - 674 5 1008 1007 # Ow-Hw - 675 5 1009 1008 # Ow-Hw - 676 5 1011 1010 # Ow-Hw - 677 5 1012 1011 # Ow-Hw - 678 5 1014 1013 # Ow-Hw - 679 5 1015 1014 # Ow-Hw - 680 5 1017 1016 # Ow-Hw - 681 5 1018 1017 # Ow-Hw - 682 5 1020 1019 # Ow-Hw - 683 5 1021 1020 # Ow-Hw - 684 5 1023 1022 # Ow-Hw - 685 5 1024 1023 # Ow-Hw - 686 5 1026 1025 # Ow-Hw - 687 5 1027 1026 # Ow-Hw - 688 5 1029 1028 # Ow-Hw - 689 5 1030 1029 # Ow-Hw - 690 5 1032 1031 # Ow-Hw - 691 5 1033 1032 # Ow-Hw - 692 5 1035 1034 # Ow-Hw - 693 5 1036 1035 # Ow-Hw - 694 5 1038 1037 # Ow-Hw - 695 5 1039 1038 # Ow-Hw - 696 5 1041 1040 # Ow-Hw - 697 5 1042 1041 # Ow-Hw - 698 5 1044 1043 # Ow-Hw - 699 5 1045 1044 # Ow-Hw - 700 5 1047 1046 # Ow-Hw - 701 5 1048 1047 # Ow-Hw - 702 5 1050 1049 # Ow-Hw - 703 5 1051 1050 # Ow-Hw - 704 5 1053 1052 # Ow-Hw - 705 5 1054 1053 # Ow-Hw - 706 5 1056 1055 # Ow-Hw - 707 5 1057 1056 # Ow-Hw - 708 5 1059 1058 # Ow-Hw - 709 5 1060 1059 # Ow-Hw - 710 5 1062 1061 # Ow-Hw - 711 5 1063 1062 # Ow-Hw - 712 5 1065 1064 # Ow-Hw - 713 5 1066 1065 # Ow-Hw - 714 5 1068 1067 # Ow-Hw - 715 5 1069 1068 # Ow-Hw - 716 5 1071 1070 # Ow-Hw - 717 5 1072 1071 # Ow-Hw - 718 5 1074 1073 # Ow-Hw - 719 5 1075 1074 # Ow-Hw - 720 5 1077 1076 # Ow-Hw - 721 5 1078 1077 # Ow-Hw - 722 5 1080 1079 # Ow-Hw - 723 5 1081 1080 # Ow-Hw - 724 5 1083 1082 # Ow-Hw - 725 5 1084 1083 # Ow-Hw - 726 5 1086 1085 # Ow-Hw - 727 5 1087 1086 # Ow-Hw - 728 5 1089 1088 # Ow-Hw - 729 5 1090 1089 # Ow-Hw - -Angles - - 1 1 2 1 6 # HC-CT-CT - 2 1 2 1 7 # HC-CT-CT - 3 1 2 1 8 # HC-CT-CT - 4 2 2 1 9 # CT-CT-OH - 5 3 6 1 7 # HC-CT-HC - 6 3 6 1 8 # HC-CT-HC - 7 4 6 1 9 # HC-CT-OH - 8 3 7 1 8 # HC-CT-HC - 9 4 7 1 9 # HC-CT-OH - 10 4 8 1 9 # HC-CT-OH - 11 1 1 2 3 # HC-CT-CT - 12 1 1 2 4 # HC-CT-CT - 13 1 1 2 5 # HC-CT-CT - 14 3 3 2 4 # HC-CT-HC - 15 3 3 2 5 # HC-CT-HC - 16 3 4 2 5 # HC-CT-HC - 17 5 1 9 10 # CT-OH-HO - 18 6 11 12 13 # Hw-Ow-Hw - 19 6 14 15 16 # Hw-Ow-Hw - 20 6 17 18 19 # Hw-Ow-Hw - 21 6 20 21 22 # Hw-Ow-Hw - 22 6 23 24 25 # Hw-Ow-Hw - 23 6 26 27 28 # Hw-Ow-Hw - 24 6 29 30 31 # Hw-Ow-Hw - 25 6 32 33 34 # Hw-Ow-Hw - 26 6 35 36 37 # Hw-Ow-Hw - 27 6 38 39 40 # Hw-Ow-Hw - 28 6 41 42 43 # Hw-Ow-Hw - 29 6 44 45 46 # Hw-Ow-Hw - 30 6 47 48 49 # Hw-Ow-Hw - 31 6 50 51 52 # Hw-Ow-Hw - 32 6 53 54 55 # Hw-Ow-Hw - 33 6 56 57 58 # Hw-Ow-Hw - 34 6 59 60 61 # Hw-Ow-Hw - 35 6 62 63 64 # Hw-Ow-Hw - 36 6 65 66 67 # Hw-Ow-Hw - 37 6 68 69 70 # Hw-Ow-Hw - 38 6 71 72 73 # Hw-Ow-Hw - 39 6 74 75 76 # Hw-Ow-Hw - 40 6 77 78 79 # Hw-Ow-Hw - 41 6 80 81 82 # Hw-Ow-Hw - 42 6 83 84 85 # Hw-Ow-Hw - 43 6 86 87 88 # Hw-Ow-Hw - 44 6 89 90 91 # Hw-Ow-Hw - 45 6 92 93 94 # Hw-Ow-Hw - 46 6 95 96 97 # Hw-Ow-Hw - 47 6 98 99 100 # Hw-Ow-Hw - 48 6 101 102 103 # Hw-Ow-Hw - 49 6 104 105 106 # Hw-Ow-Hw - 50 6 107 108 109 # Hw-Ow-Hw - 51 6 110 111 112 # Hw-Ow-Hw - 52 6 113 114 115 # Hw-Ow-Hw - 53 6 116 117 118 # Hw-Ow-Hw - 54 6 119 120 121 # Hw-Ow-Hw - 55 6 122 123 124 # Hw-Ow-Hw - 56 6 125 126 127 # Hw-Ow-Hw - 57 6 128 129 130 # Hw-Ow-Hw - 58 6 131 132 133 # Hw-Ow-Hw - 59 6 134 135 136 # Hw-Ow-Hw - 60 6 137 138 139 # Hw-Ow-Hw - 61 6 140 141 142 # Hw-Ow-Hw - 62 6 143 144 145 # Hw-Ow-Hw - 63 6 146 147 148 # Hw-Ow-Hw - 64 6 149 150 151 # Hw-Ow-Hw - 65 6 152 153 154 # Hw-Ow-Hw - 66 6 155 156 157 # Hw-Ow-Hw - 67 6 158 159 160 # Hw-Ow-Hw - 68 6 161 162 163 # Hw-Ow-Hw - 69 6 164 165 166 # Hw-Ow-Hw - 70 6 167 168 169 # Hw-Ow-Hw - 71 6 170 171 172 # Hw-Ow-Hw - 72 6 173 174 175 # Hw-Ow-Hw - 73 6 176 177 178 # Hw-Ow-Hw - 74 6 179 180 181 # Hw-Ow-Hw - 75 6 182 183 184 # Hw-Ow-Hw - 76 6 185 186 187 # Hw-Ow-Hw - 77 6 188 189 190 # Hw-Ow-Hw - 78 6 191 192 193 # Hw-Ow-Hw - 79 6 194 195 196 # Hw-Ow-Hw - 80 6 197 198 199 # Hw-Ow-Hw - 81 6 200 201 202 # Hw-Ow-Hw - 82 6 203 204 205 # Hw-Ow-Hw - 83 6 206 207 208 # Hw-Ow-Hw - 84 6 209 210 211 # Hw-Ow-Hw - 85 6 212 213 214 # Hw-Ow-Hw - 86 6 215 216 217 # Hw-Ow-Hw - 87 6 218 219 220 # Hw-Ow-Hw - 88 6 221 222 223 # Hw-Ow-Hw - 89 6 224 225 226 # Hw-Ow-Hw - 90 6 227 228 229 # Hw-Ow-Hw - 91 6 230 231 232 # Hw-Ow-Hw - 92 6 233 234 235 # Hw-Ow-Hw - 93 6 236 237 238 # Hw-Ow-Hw - 94 6 239 240 241 # Hw-Ow-Hw - 95 6 242 243 244 # Hw-Ow-Hw - 96 6 245 246 247 # Hw-Ow-Hw - 97 6 248 249 250 # Hw-Ow-Hw - 98 6 251 252 253 # Hw-Ow-Hw - 99 6 254 255 256 # Hw-Ow-Hw - 100 6 257 258 259 # Hw-Ow-Hw - 101 6 260 261 262 # Hw-Ow-Hw - 102 6 263 264 265 # Hw-Ow-Hw - 103 6 266 267 268 # Hw-Ow-Hw - 104 6 269 270 271 # Hw-Ow-Hw - 105 6 272 273 274 # Hw-Ow-Hw - 106 6 275 276 277 # Hw-Ow-Hw - 107 6 278 279 280 # Hw-Ow-Hw - 108 6 281 282 283 # Hw-Ow-Hw - 109 6 284 285 286 # Hw-Ow-Hw - 110 6 287 288 289 # Hw-Ow-Hw - 111 6 290 291 292 # Hw-Ow-Hw - 112 6 293 294 295 # Hw-Ow-Hw - 113 6 296 297 298 # Hw-Ow-Hw - 114 6 299 300 301 # Hw-Ow-Hw - 115 6 302 303 304 # Hw-Ow-Hw - 116 6 305 306 307 # Hw-Ow-Hw - 117 6 308 309 310 # Hw-Ow-Hw - 118 6 311 312 313 # Hw-Ow-Hw - 119 6 314 315 316 # Hw-Ow-Hw - 120 6 317 318 319 # Hw-Ow-Hw - 121 6 320 321 322 # Hw-Ow-Hw - 122 6 323 324 325 # Hw-Ow-Hw - 123 6 326 327 328 # Hw-Ow-Hw - 124 6 329 330 331 # Hw-Ow-Hw - 125 6 332 333 334 # Hw-Ow-Hw - 126 6 335 336 337 # Hw-Ow-Hw - 127 6 338 339 340 # Hw-Ow-Hw - 128 6 341 342 343 # Hw-Ow-Hw - 129 6 344 345 346 # Hw-Ow-Hw - 130 6 347 348 349 # Hw-Ow-Hw - 131 6 350 351 352 # Hw-Ow-Hw - 132 6 353 354 355 # Hw-Ow-Hw - 133 6 356 357 358 # Hw-Ow-Hw - 134 6 359 360 361 # Hw-Ow-Hw - 135 6 362 363 364 # Hw-Ow-Hw - 136 6 365 366 367 # Hw-Ow-Hw - 137 6 368 369 370 # Hw-Ow-Hw - 138 6 371 372 373 # Hw-Ow-Hw - 139 6 374 375 376 # Hw-Ow-Hw - 140 6 377 378 379 # Hw-Ow-Hw - 141 6 380 381 382 # Hw-Ow-Hw - 142 6 383 384 385 # Hw-Ow-Hw - 143 6 386 387 388 # Hw-Ow-Hw - 144 6 389 390 391 # Hw-Ow-Hw - 145 6 392 393 394 # Hw-Ow-Hw - 146 6 395 396 397 # Hw-Ow-Hw - 147 6 398 399 400 # Hw-Ow-Hw - 148 6 401 402 403 # Hw-Ow-Hw - 149 6 404 405 406 # Hw-Ow-Hw - 150 6 407 408 409 # Hw-Ow-Hw - 151 6 410 411 412 # Hw-Ow-Hw - 152 6 413 414 415 # Hw-Ow-Hw - 153 6 416 417 418 # Hw-Ow-Hw - 154 6 419 420 421 # Hw-Ow-Hw - 155 6 422 423 424 # Hw-Ow-Hw - 156 6 425 426 427 # Hw-Ow-Hw - 157 6 428 429 430 # Hw-Ow-Hw - 158 6 431 432 433 # Hw-Ow-Hw - 159 6 434 435 436 # Hw-Ow-Hw - 160 6 437 438 439 # Hw-Ow-Hw - 161 6 440 441 442 # Hw-Ow-Hw - 162 6 443 444 445 # Hw-Ow-Hw - 163 6 446 447 448 # Hw-Ow-Hw - 164 6 449 450 451 # Hw-Ow-Hw - 165 6 452 453 454 # Hw-Ow-Hw - 166 6 455 456 457 # Hw-Ow-Hw - 167 6 458 459 460 # Hw-Ow-Hw - 168 6 461 462 463 # Hw-Ow-Hw - 169 6 464 465 466 # Hw-Ow-Hw - 170 6 467 468 469 # Hw-Ow-Hw - 171 6 470 471 472 # Hw-Ow-Hw - 172 6 473 474 475 # Hw-Ow-Hw - 173 6 476 477 478 # Hw-Ow-Hw - 174 6 479 480 481 # Hw-Ow-Hw - 175 6 482 483 484 # Hw-Ow-Hw - 176 6 485 486 487 # Hw-Ow-Hw - 177 6 488 489 490 # Hw-Ow-Hw - 178 6 491 492 493 # Hw-Ow-Hw - 179 6 494 495 496 # Hw-Ow-Hw - 180 6 497 498 499 # Hw-Ow-Hw - 181 6 500 501 502 # Hw-Ow-Hw - 182 6 503 504 505 # Hw-Ow-Hw - 183 6 506 507 508 # Hw-Ow-Hw - 184 6 509 510 511 # Hw-Ow-Hw - 185 6 512 513 514 # Hw-Ow-Hw - 186 6 515 516 517 # Hw-Ow-Hw - 187 6 518 519 520 # Hw-Ow-Hw - 188 6 521 522 523 # Hw-Ow-Hw - 189 6 524 525 526 # Hw-Ow-Hw - 190 6 527 528 529 # Hw-Ow-Hw - 191 6 530 531 532 # Hw-Ow-Hw - 192 6 533 534 535 # Hw-Ow-Hw - 193 6 536 537 538 # Hw-Ow-Hw - 194 6 539 540 541 # Hw-Ow-Hw - 195 6 542 543 544 # Hw-Ow-Hw - 196 6 545 546 547 # Hw-Ow-Hw - 197 6 548 549 550 # Hw-Ow-Hw - 198 6 551 552 553 # Hw-Ow-Hw - 199 6 554 555 556 # Hw-Ow-Hw - 200 6 557 558 559 # Hw-Ow-Hw - 201 6 560 561 562 # Hw-Ow-Hw - 202 6 563 564 565 # Hw-Ow-Hw - 203 6 566 567 568 # Hw-Ow-Hw - 204 6 569 570 571 # Hw-Ow-Hw - 205 6 572 573 574 # Hw-Ow-Hw - 206 6 575 576 577 # Hw-Ow-Hw - 207 6 578 579 580 # Hw-Ow-Hw - 208 6 581 582 583 # Hw-Ow-Hw - 209 6 584 585 586 # Hw-Ow-Hw - 210 6 587 588 589 # Hw-Ow-Hw - 211 6 590 591 592 # Hw-Ow-Hw - 212 6 593 594 595 # Hw-Ow-Hw - 213 6 596 597 598 # Hw-Ow-Hw - 214 6 599 600 601 # Hw-Ow-Hw - 215 6 602 603 604 # Hw-Ow-Hw - 216 6 605 606 607 # Hw-Ow-Hw - 217 6 608 609 610 # Hw-Ow-Hw - 218 6 611 612 613 # Hw-Ow-Hw - 219 6 614 615 616 # Hw-Ow-Hw - 220 6 617 618 619 # Hw-Ow-Hw - 221 6 620 621 622 # Hw-Ow-Hw - 222 6 623 624 625 # Hw-Ow-Hw - 223 6 626 627 628 # Hw-Ow-Hw - 224 6 629 630 631 # Hw-Ow-Hw - 225 6 632 633 634 # Hw-Ow-Hw - 226 6 635 636 637 # Hw-Ow-Hw - 227 6 638 639 640 # Hw-Ow-Hw - 228 6 641 642 643 # Hw-Ow-Hw - 229 6 644 645 646 # Hw-Ow-Hw - 230 6 647 648 649 # Hw-Ow-Hw - 231 6 650 651 652 # Hw-Ow-Hw - 232 6 653 654 655 # Hw-Ow-Hw - 233 6 656 657 658 # Hw-Ow-Hw - 234 6 659 660 661 # Hw-Ow-Hw - 235 6 662 663 664 # Hw-Ow-Hw - 236 6 665 666 667 # Hw-Ow-Hw - 237 6 668 669 670 # Hw-Ow-Hw - 238 6 671 672 673 # Hw-Ow-Hw - 239 6 674 675 676 # Hw-Ow-Hw - 240 6 677 678 679 # Hw-Ow-Hw - 241 6 680 681 682 # Hw-Ow-Hw - 242 6 683 684 685 # Hw-Ow-Hw - 243 6 686 687 688 # Hw-Ow-Hw - 244 6 689 690 691 # Hw-Ow-Hw - 245 6 692 693 694 # Hw-Ow-Hw - 246 6 695 696 697 # Hw-Ow-Hw - 247 6 698 699 700 # Hw-Ow-Hw - 248 6 701 702 703 # Hw-Ow-Hw - 249 6 704 705 706 # Hw-Ow-Hw - 250 6 707 708 709 # Hw-Ow-Hw - 251 6 710 711 712 # Hw-Ow-Hw - 252 6 713 714 715 # Hw-Ow-Hw - 253 6 716 717 718 # Hw-Ow-Hw - 254 6 719 720 721 # Hw-Ow-Hw - 255 6 722 723 724 # Hw-Ow-Hw - 256 6 725 726 727 # Hw-Ow-Hw - 257 6 728 729 730 # Hw-Ow-Hw - 258 6 731 732 733 # Hw-Ow-Hw - 259 6 734 735 736 # Hw-Ow-Hw - 260 6 737 738 739 # Hw-Ow-Hw - 261 6 740 741 742 # Hw-Ow-Hw - 262 6 743 744 745 # Hw-Ow-Hw - 263 6 746 747 748 # Hw-Ow-Hw - 264 6 749 750 751 # Hw-Ow-Hw - 265 6 752 753 754 # Hw-Ow-Hw - 266 6 755 756 757 # Hw-Ow-Hw - 267 6 758 759 760 # Hw-Ow-Hw - 268 6 761 762 763 # Hw-Ow-Hw - 269 6 764 765 766 # Hw-Ow-Hw - 270 6 767 768 769 # Hw-Ow-Hw - 271 6 770 771 772 # Hw-Ow-Hw - 272 6 773 774 775 # Hw-Ow-Hw - 273 6 776 777 778 # Hw-Ow-Hw - 274 6 779 780 781 # Hw-Ow-Hw - 275 6 782 783 784 # Hw-Ow-Hw - 276 6 785 786 787 # Hw-Ow-Hw - 277 6 788 789 790 # Hw-Ow-Hw - 278 6 791 792 793 # Hw-Ow-Hw - 279 6 794 795 796 # Hw-Ow-Hw - 280 6 797 798 799 # Hw-Ow-Hw - 281 6 800 801 802 # Hw-Ow-Hw - 282 6 803 804 805 # Hw-Ow-Hw - 283 6 806 807 808 # Hw-Ow-Hw - 284 6 809 810 811 # Hw-Ow-Hw - 285 6 812 813 814 # Hw-Ow-Hw - 286 6 815 816 817 # Hw-Ow-Hw - 287 6 818 819 820 # Hw-Ow-Hw - 288 6 821 822 823 # Hw-Ow-Hw - 289 6 824 825 826 # Hw-Ow-Hw - 290 6 827 828 829 # Hw-Ow-Hw - 291 6 830 831 832 # Hw-Ow-Hw - 292 6 833 834 835 # Hw-Ow-Hw - 293 6 836 837 838 # Hw-Ow-Hw - 294 6 839 840 841 # Hw-Ow-Hw - 295 6 842 843 844 # Hw-Ow-Hw - 296 6 845 846 847 # Hw-Ow-Hw - 297 6 848 849 850 # Hw-Ow-Hw - 298 6 851 852 853 # Hw-Ow-Hw - 299 6 854 855 856 # Hw-Ow-Hw - 300 6 857 858 859 # Hw-Ow-Hw - 301 6 860 861 862 # Hw-Ow-Hw - 302 6 863 864 865 # Hw-Ow-Hw - 303 6 866 867 868 # Hw-Ow-Hw - 304 6 869 870 871 # Hw-Ow-Hw - 305 6 872 873 874 # Hw-Ow-Hw - 306 6 875 876 877 # Hw-Ow-Hw - 307 6 878 879 880 # Hw-Ow-Hw - 308 6 881 882 883 # Hw-Ow-Hw - 309 6 884 885 886 # Hw-Ow-Hw - 310 6 887 888 889 # Hw-Ow-Hw - 311 6 890 891 892 # Hw-Ow-Hw - 312 6 893 894 895 # Hw-Ow-Hw - 313 6 896 897 898 # Hw-Ow-Hw - 314 6 899 900 901 # Hw-Ow-Hw - 315 6 902 903 904 # Hw-Ow-Hw - 316 6 905 906 907 # Hw-Ow-Hw - 317 6 908 909 910 # Hw-Ow-Hw - 318 6 911 912 913 # Hw-Ow-Hw - 319 6 914 915 916 # Hw-Ow-Hw - 320 6 917 918 919 # Hw-Ow-Hw - 321 6 920 921 922 # Hw-Ow-Hw - 322 6 923 924 925 # Hw-Ow-Hw - 323 6 926 927 928 # Hw-Ow-Hw - 324 6 929 930 931 # Hw-Ow-Hw - 325 6 932 933 934 # Hw-Ow-Hw - 326 6 935 936 937 # Hw-Ow-Hw - 327 6 938 939 940 # Hw-Ow-Hw - 328 6 941 942 943 # Hw-Ow-Hw - 329 6 944 945 946 # Hw-Ow-Hw - 330 6 947 948 949 # Hw-Ow-Hw - 331 6 950 951 952 # Hw-Ow-Hw - 332 6 953 954 955 # Hw-Ow-Hw - 333 6 956 957 958 # Hw-Ow-Hw - 334 6 959 960 961 # Hw-Ow-Hw - 335 6 962 963 964 # Hw-Ow-Hw - 336 6 965 966 967 # Hw-Ow-Hw - 337 6 968 969 970 # Hw-Ow-Hw - 338 6 971 972 973 # Hw-Ow-Hw - 339 6 974 975 976 # Hw-Ow-Hw - 340 6 977 978 979 # Hw-Ow-Hw - 341 6 980 981 982 # Hw-Ow-Hw - 342 6 983 984 985 # Hw-Ow-Hw - 343 6 986 987 988 # Hw-Ow-Hw - 344 6 989 990 991 # Hw-Ow-Hw - 345 6 992 993 994 # Hw-Ow-Hw - 346 6 995 996 997 # Hw-Ow-Hw - 347 6 998 999 1000 # Hw-Ow-Hw - 348 6 1001 1002 1003 # Hw-Ow-Hw - 349 6 1004 1005 1006 # Hw-Ow-Hw - 350 6 1007 1008 1009 # Hw-Ow-Hw - 351 6 1010 1011 1012 # Hw-Ow-Hw - 352 6 1013 1014 1015 # Hw-Ow-Hw - 353 6 1016 1017 1018 # Hw-Ow-Hw - 354 6 1019 1020 1021 # Hw-Ow-Hw - 355 6 1022 1023 1024 # Hw-Ow-Hw - 356 6 1025 1026 1027 # Hw-Ow-Hw - 357 6 1028 1029 1030 # Hw-Ow-Hw - 358 6 1031 1032 1033 # Hw-Ow-Hw - 359 6 1034 1035 1036 # Hw-Ow-Hw - 360 6 1037 1038 1039 # Hw-Ow-Hw - 361 6 1040 1041 1042 # Hw-Ow-Hw - 362 6 1043 1044 1045 # Hw-Ow-Hw - 363 6 1046 1047 1048 # Hw-Ow-Hw - 364 6 1049 1050 1051 # Hw-Ow-Hw - 365 6 1052 1053 1054 # Hw-Ow-Hw - 366 6 1055 1056 1057 # Hw-Ow-Hw - 367 6 1058 1059 1060 # Hw-Ow-Hw - 368 6 1061 1062 1063 # Hw-Ow-Hw - 369 6 1064 1065 1066 # Hw-Ow-Hw - 370 6 1067 1068 1069 # Hw-Ow-Hw - 371 6 1070 1071 1072 # Hw-Ow-Hw - 372 6 1073 1074 1075 # Hw-Ow-Hw - 373 6 1076 1077 1078 # Hw-Ow-Hw - 374 6 1079 1080 1081 # Hw-Ow-Hw - 375 6 1082 1083 1084 # Hw-Ow-Hw - 376 6 1085 1086 1087 # Hw-Ow-Hw - 377 6 1088 1089 1090 # Hw-Ow-Hw - -Dihedrals - - 1 1 3 2 1 6 # HC-CT-CT-HC - 2 1 3 2 1 7 # HC-CT-CT-HC - 3 1 3 2 1 8 # HC-CT-CT-HC - 4 2 3 2 1 9 # HC-CT-CT-OH - 5 1 4 2 1 6 # HC-CT-CT-HC - 6 1 4 2 1 7 # HC-CT-CT-HC - 7 1 4 2 1 8 # HC-CT-CT-HC - 8 2 4 2 1 9 # HC-CT-CT-OH - 9 1 5 2 1 6 # HC-CT-CT-HC - 10 1 5 2 1 7 # HC-CT-CT-HC - 11 1 5 2 1 8 # HC-CT-CT-HC - 12 2 5 2 1 9 # HC-CT-CT-OH - 13 3 10 9 1 2 # CT-CT-OH-HO - 14 4 10 9 1 6 # HC-CT-OH-HO - 15 4 10 9 1 7 # HC-CT-OH-HO - 16 4 10 9 1 8 # HC-CT-OH-HO - diff --git a/examples/USER/fep/CC-CO/fep01/fep01.fep b/examples/USER/fep/CC-CO/fep01/fep01.fep new file mode 100644 index 0000000000..777bd6f874 --- /dev/null +++ b/examples/USER/fep/CC-CO/fep01/fep01.fep @@ -0,0 +1,22 @@ +# Time-averaged data for fix FEP +# TimeStep c_FEP[1] c_FEP[2] c_FEP[3] +100000 0.367224 7226.74 10972.3 +200000 0.117221 9775.91 10969.8 +300000 0.0327981 10833 10957.1 +400000 -0.00682693 11431.4 10973.1 +500000 -0.0346601 11895.3 10970.6 +600000 -0.047293 12165.7 10994.3 +700000 -0.0571432 12366.1 10992.6 +800000 -0.0643234 12487.6 10947.9 +900000 -0.0673497 12638 10962.3 +1000000 -0.0821333 13059.7 10957.9 +1100000 -0.0652233 12737.3 10966.8 +1200000 -0.10943 13955.7 10961 +1300000 -0.105325 13902.4 10950.4 +1400000 -0.133363 14687.1 10966.7 +1500000 -0.171816 16217.4 10959.1 +1600000 -0.271532 19801.5 10980.3 +1700000 -0.370116 24272.1 10962.7 +1800000 -0.58429 36064.2 10939.8 +1900000 -0.899593 63323 10933 +2000000 -1.12815 101729 10915.2 diff --git a/examples/USER/fep/CC-CO/fep01/fep01.lmp b/examples/USER/fep/CC-CO/fep01/fep01.lmp deleted file mode 100644 index 783b0f27c2..0000000000 --- a/examples/USER/fep/CC-CO/fep01/fep01.lmp +++ /dev/null @@ -1,22 +0,0 @@ -# Time-averaged data for fix fFEP -# TimeStep c_cFEP[1] c_cFEP[2] -125000 0.205889 0.714253 -250000 0.164934 0.765732 -375000 0.131935 0.809532 -500000 0.09771 0.859006 -625000 0.0688602 0.903005 -750000 0.0356141 0.958919 -875000 -0.00180317 1.02349 -1000000 -0.0317681 1.08115 -1125000 -0.0686221 1.15601 -1250000 -0.117495 1.2677 -1375000 -0.140627 1.31823 -1500000 -0.179791 1.41782 -1625000 -0.233651 1.57071 -1750000 -0.284345 1.71981 -1875000 -0.367527 2.01219 -2000000 -0.480496 2.54915 -2125000 -0.644218 3.47978 -2250000 -0.898797 5.57997 -2375000 -1.1516 8.56702 -2500000 -1.36364 12.2295 diff --git a/examples/USER/fep/CC-CO/fep01/in.fep01 b/examples/USER/fep/CC-CO/fep01/in.fep01 deleted file mode 100644 index c6276f3902..0000000000 --- a/examples/USER/fep/CC-CO/fep01/in.fep01 +++ /dev/null @@ -1,143 +0,0 @@ -# created by fftool - -units real -boundary p p p - -atom_style full -bond_style harmonic -angle_style harmonic -dihedral_style opls -special_bonds lj/coul 0.0 0.0 0.5 - -read_data data.0.lmp -# read_restart restart.*.lmp -# reset_timestep 0 - -pair_style hybrid lj/cut/coul/long 10.0 10.0 & - lj/cut/coul/long/soft 1 0.5 10.0 10.0 10.0 -pair_modify tail no -kspace_style pppm 1.0e-4 - -pair_coeff 1 1 none # C-CO C-CO -pair_coeff 1 2 none # C-CO C-D -pair_coeff 1 3 none # C-CO H-D -pair_coeff 1 4 none # C-CO H-H1 -pair_coeff 1 5 none # C-CO OHD- -pair_coeff 1 6 none # C-CO HOD- -pair_coeff 1 7 lj/cut/coul/long 0.0000 1.0000 # C-CO Hw -pair_coeff 1 8 lj/cut/coul/long 0.1013 3.3286 # C-CO Ow -pair_coeff 2 2 none # C-D C-D -pair_coeff 2 3 none # C-D H-D -pair_coeff 2 4 none # C-D H-H1 -pair_coeff 2 5 none # C-D OHD- -pair_coeff 2 6 none # C-D HOD- -pair_coeff 2 7 lj/cut/coul/long/soft 0.0000 1.0000 1.0 # C-D Hw -pair_coeff 2 8 lj/cut/coul/long/soft 0.1013 3.3286 1.0 # C-D Ow -pair_coeff 3 3 none # H-D H-D -pair_coeff 3 4 lj/cut/coul/long/soft 0.0300 2.5000 1.0 # H-D H-H1 -pair_coeff 3 5 none # H-D OHD- -pair_coeff 3 6 none # H-D HOD- -pair_coeff 3 7 lj/cut/coul/long/soft 0.0000 1.0000 1.0 # H-D Hw -pair_coeff 3 8 lj/cut/coul/long/soft 0.0683 2.8131 1.0 # H-D Ow -pair_coeff 4 4 none # H-H1 H-H1 -pair_coeff 4 5 none # H-H1 OHD- -pair_coeff 4 6 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # H-H1 HOD- -pair_coeff 4 7 lj/cut/coul/long 0.0000 1.0000 # H-H1 Hw -pair_coeff 4 8 lj/cut/coul/long 0.0683 2.8131 # H-H1 Ow -pair_coeff 5 5 none # OHD- OHD- -pair_coeff 5 6 none # OHD- HOD- -pair_coeff 5 7 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # OHD- Hw -pair_coeff 5 8 lj/cut/coul/long/soft 0.1625 3.1427 0.0 # OHD- Ow -pair_coeff 6 6 none # HOD- HOD- -pair_coeff 6 7 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # HOD- Hw -pair_coeff 6 8 lj/cut/coul/long/soft 0.0000 1.7792 0.0 # HOD- Ow -pair_coeff 7 7 lj/cut/coul/long 0.0000 1.0000 # Hw Hw -pair_coeff 7 8 lj/cut/coul/long 0.0000 1.0000 # Hw Ow -pair_coeff 8 8 lj/cut/coul/long 0.1554 3.1655 # Ow Ow - -variable nsteps equal 25000 -variable nprint equal ${nsteps}/500 -variable ndump equal ${nsteps}/100 -# variable nrestart equal ${nsteps}/10 - -variable temp equal 300.0 -variable press equal 1.0 - -neighbor 2.0 bin - -timestep 2.0 - -# velocity all create ${temp} 12345 - -thermo_style multi -thermo ${nprint} - -fix fSHAKE all shake 0.0001 20 ${nprint} b 2 4 5 a 6 - -fix fNPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 500 - -run 10000 -reset_timestep 0 -write_restart init.restart - - -variable lambda equal ramp(0.0,1.0) -variable minusl equal 1.0-v_lambda -variable q1 equal 0.145*v_lambda-0.180*(1.0-v_lambda) -variable q2 equal -0.180*(1.0-v_lambda) -variable q3 equal 0.060*(1.0-v_lambda) -variable q4 equal 0.040*v_lambda+0.060*(1.0-v_lambda) -variable q5 equal -0.683*v_lambda -variable q6 equal 0.418*v_lambda - -fix fADAPT all adapt/fep 125000 & - pair lj/cut/coul/long/soft lambda 2*3 7*8 v_minusl & - pair lj/cut/coul/long/soft lambda 3 4 v_minusl & - pair lj/cut/coul/long/soft lambda 4 6 v_lambda & - pair lj/cut/coul/long/soft lambda 5*6 7*8 v_lambda & - atom charge 1 v_q1 & - atom charge 2 v_q2 & - atom charge 3 v_q3 & - atom charge 4 v_q4 & - atom charge 5 v_q5 & - atom charge 6 v_q6 & - after yes - -variable dlambda equal 0.05 -variable minusdl equal -0.05 -variable dq1 equal 0.145*v_dlambda+0.180*v_dlambda -variable dq2 equal 0.180*v_dlambda -variable dq3 equal -0.060*v_dlambda -variable dq4 equal 0.040*v_dlambda-0.060*v_dlambda -variable dq5 equal -0.683*v_dlambda -variable dq6 equal 0.418*v_dlambda - -compute cFEP all fep ${temp} & - pair lj/cut/coul/long/soft lambda 2*3 7*8 v_minusdl & - pair lj/cut/coul/long/soft lambda 3 4 v_minusdl & - pair lj/cut/coul/long/soft lambda 4 6 v_dlambda & - pair lj/cut/coul/long/soft lambda 5*6 7*8 v_dlambda & - atom charge 1 v_dq1 & - atom charge 2 v_dq2 & - atom charge 3 v_dq3 & - atom charge 4 v_dq4 & - atom charge 5 v_dq5 & - atom charge 6 v_dq6 - -fix fFEP all ave/time 25 4000 125000 c_cFEP[1] c_cFEP[2] file fep01.lmp - -# compute cRDF all rdf 100 1 1 -# fix fRDF all ave/time 20 100 ${nsteps} c_cRDF file rdf.lammps mode vector - -compute cMSD all msd -fix fMSD all ave/time 1 1 ${ndump} c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps - -dump dCONF all custom ${ndump} dump.lammpstrj id mol type element x y z ix iy iz -dump_modify dCONF element C C H H O H H O - -# restart ${nrestart} restart.*.lmp - -run ${nsteps} - -write_restart restart.*.lmp -write_data data.*.lmp diff --git a/examples/USER/fep/CC-CO/fep01/in.fep01.lmp b/examples/USER/fep/CC-CO/fep01/in.fep01.lmp index 727140f53d..fca88cd009 100644 --- a/examples/USER/fep/CC-CO/fep01/in.fep01.lmp +++ b/examples/USER/fep/CC-CO/fep01/in.fep01.lmp @@ -16,70 +16,67 @@ read_data data.0.lmp pair_style hybrid lj/cut/coul/long 10.0 10.0 & lj/cut/coul/long/soft 1 0.5 10.0 10.0 10.0 pair_modify tail no -kspace_style pppm 1.0e-4 +kspace_style pppm 1.0e-5 -pair_coeff 1 1 none # C-CO C-CO -pair_coeff 1 2 none # C-CO C-D -pair_coeff 1 3 none # C-CO H-D -pair_coeff 1 4 none # C-CO H-H1 -pair_coeff 1 5 none # C-CO OHD- -pair_coeff 1 6 none # C-CO HOD- -pair_coeff 1 7 lj/cut/coul/long 0.0000 1.0000 # C-CO Hw -pair_coeff 1 8 lj/cut/coul/long 0.1013 3.3286 # C-CO Ow -pair_coeff 2 2 none # C-D C-D -pair_coeff 2 3 none # C-D H-D -pair_coeff 2 4 none # C-D H-H1 -pair_coeff 2 5 none # C-D OHD- -pair_coeff 2 6 none # C-D HOD- -pair_coeff 2 7 lj/cut/coul/long/soft 0.0000 1.0000 1.0 # C-D Hw -pair_coeff 2 8 lj/cut/coul/long/soft 0.1013 3.3286 1.0 # C-D Ow -pair_coeff 3 3 none # H-D H-D -pair_coeff 3 4 lj/cut/coul/long/soft 0.0300 2.5000 1.0 # H-D H-H1 -pair_coeff 3 5 none # H-D OHD- -pair_coeff 3 6 none # H-D HOD- -pair_coeff 3 7 lj/cut/coul/long/soft 0.0000 1.0000 1.0 # H-D Hw -pair_coeff 3 8 lj/cut/coul/long/soft 0.0683 2.8131 1.0 # H-D Ow -pair_coeff 4 4 none # H-H1 H-H1 -pair_coeff 4 5 none # H-H1 OHD- -pair_coeff 4 6 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # H-H1 HOD- -pair_coeff 4 7 lj/cut/coul/long 0.0000 1.0000 # H-H1 Hw -pair_coeff 4 8 lj/cut/coul/long 0.0683 2.8131 # H-H1 Ow -pair_coeff 5 5 none # OHD- OHD- -pair_coeff 5 6 none # OHD- HOD- -pair_coeff 5 7 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # OHD- Hw -pair_coeff 5 8 lj/cut/coul/long/soft 0.1625 3.1427 0.0 # OHD- Ow -pair_coeff 6 6 none # HOD- HOD- -pair_coeff 6 7 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # HOD- Hw -pair_coeff 6 8 lj/cut/coul/long/soft 0.0000 1.7792 0.0 # HOD- Ow -pair_coeff 7 7 lj/cut/coul/long 0.0000 1.0000 # Hw Hw -pair_coeff 7 8 lj/cut/coul/long 0.0000 1.0000 # Hw Ow -pair_coeff 8 8 lj/cut/coul/long 0.1554 3.1655 # Ow Ow +# use pair soft for atoms that may overlap +# zero epsilon between appearing and desappearing sites: 2-5 3-5 +pair_coeff 1 1 lj/cut/coul/long 0.065999 3.500000 # C-CO C-CO +pair_coeff 1 2 lj/cut/coul/long 0.065999 3.500000 # C-CO C-D +pair_coeff 1 3 lj/cut/coul/long 0.044497 2.958040 # C-CO H-D +pair_coeff 1 4 lj/cut/coul/long 0.044497 2.958040 # C-CO H-H1 +pair_coeff 1 5 lj/cut/coul/long 0.105924 3.304542 # C-CO OHD- +pair_coeff 1 6 lj/cut/coul/long 0.000000 1.870829 # C-CO HOD- +pair_coeff 1 7 lj/cut/coul/long 0.000000 1.870829 # C-CO Hw +pair_coeff 1 8 lj/cut/coul/long 0.101281 3.328551 # C-CO Ow +pair_coeff 2 2 lj/cut/coul/long 0.065999 3.500000 # C-D C-D +pair_coeff 2 3 lj/cut/coul/long 0.044497 2.958040 # C-D H-D +pair_coeff 2 4 lj/cut/coul/long 0.044497 2.958040 # C-D H-H1 +pair_coeff 2 5 lj/cut/coul/long 0.000000 3.304542 # C-D OHD- +pair_coeff 2 6 lj/cut/coul/long 0.000000 1.870829 # C-D HOD- +pair_coeff 2 7 lj/cut/coul/long/soft 0.000000 1.870829 1.0 # C-D Hw +pair_coeff 2 8 lj/cut/coul/long/soft 0.101281 3.328551 1.0 # C-D Ow +pair_coeff 3 3 lj/cut/coul/long 0.030000 2.500000 # H-D H-D +pair_coeff 3 4 lj/cut/coul/long/soft 0.030000 2.500000 1.0 # H-D H-H1 +pair_coeff 3 5 lj/cut/coul/long 0.000000 2.792848 # H-D OHD- +pair_coeff 3 6 lj/cut/coul/long 0.000000 1.581139 # H-D HOD- +pair_coeff 3 7 lj/cut/coul/long/soft 0.000000 1.581139 1.0 # H-D Hw +pair_coeff 3 8 lj/cut/coul/long/soft 0.068284 2.813139 1.0 # H-D Ow +pair_coeff 4 4 lj/cut/coul/long 0.030000 2.500000 # H-H1 H-H1 +pair_coeff 4 5 lj/cut/coul/long 0.071414 2.792848 # H-H1 OHD- +pair_coeff 4 6 lj/cut/coul/long/soft 0.000000 1.581139 0.0 # H-H1 HOD- +pair_coeff 4 7 lj/cut/coul/long 0.000000 1.581139 # H-H1 Hw +pair_coeff 4 8 lj/cut/coul/long 0.068284 2.813139 # H-H1 Ow +pair_coeff 5 5 lj/cut/coul/long 0.170000 3.120000 # OHD- OHD- +pair_coeff 5 6 lj/cut/coul/long 0.000000 1.766352 # OHD- HOD- +pair_coeff 5 7 lj/cut/coul/long/soft 0.000000 1.766352 0.0 # OHD- Hw +pair_coeff 5 8 lj/cut/coul/long/soft 0.162549 3.142668 0.0 # OHD- Ow +pair_coeff 6 6 lj/cut/coul/long 0.000000 1.000000 # HOD- HOD- +pair_coeff 6 7 lj/cut/coul/long/soft 0.000000 1.000000 0.0 # HOD- Hw +pair_coeff 6 8 lj/cut/coul/long/soft 0.000000 1.779185 0.0 # HOD- Ow +pair_coeff 7 7 lj/cut/coul/long 0.000000 1.000000 # Hw Hw +pair_coeff 7 8 lj/cut/coul/long 0.000000 1.779185 # Hw Ow +pair_coeff 8 8 lj/cut/coul/long 0.155425 3.165500 # Ow Ow -variable nsteps equal 2500000 -variable nprint equal ${nsteps}/500 -variable ndump equal ${nsteps}/100 -# variable nrestart equal ${nsteps}/10 - -variable temp equal 300.0 -variable press equal 1.0 +variable TK equal 300.0 +variable PBAR equal 1.0 neighbor 2.0 bin -timestep 2.0 +timestep 1.0 -velocity all create ${temp} 12345 +velocity all create ${TK} 12345 -thermo_style multi -thermo ${nprint} +fix SHAKE all shake 0.0001 20 0 b 2 4 5 a 6 -fix fSHAKE all shake 0.0001 20 ${nprint} b 2 4 5 a 6 +fix NPT all npt temp ${TK} ${TK} 100 iso ${PBAR} ${PBAR} 500 -fix fNPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 500 +thermo_style custom step cpu epair emol etotal temp press density +thermo 1000 + +run 200000 -run 250000 reset_timestep 0 - variable lambda equal ramp(0.0,1.0) variable minusl equal 1.0-v_lambda variable q1 equal 0.145*v_lambda-0.180*(1.0-v_lambda) @@ -89,7 +86,7 @@ variable q4 equal 0.040*v_lambda+0.060*(1.0-v_lambda) variable q5 equal -0.683*v_lambda variable q6 equal 0.418*v_lambda -fix fADAPT all adapt/fep 125000 & +fix ADAPT all adapt/fep 100000 & pair lj/cut/coul/long/soft lambda 2*3 7*8 v_minusl & pair lj/cut/coul/long/soft lambda 3 4 v_minusl & pair lj/cut/coul/long/soft lambda 4 6 v_lambda & @@ -102,16 +99,16 @@ fix fADAPT all adapt/fep 125000 & atom charge 6 v_q6 & after yes -variable dlambda equal 0.05 +variable dlambda equal 0.05 variable minusdl equal -0.05 -variable dq1 equal 0.145*v_dlambda+0.180*v_dlambda +variable dq1 equal (0.145+0.180)*v_dlambda variable dq2 equal 0.180*v_dlambda variable dq3 equal -0.060*v_dlambda -variable dq4 equal 0.040*v_dlambda-0.060*v_dlambda +variable dq4 equal (0.040-0.060)*v_dlambda variable dq5 equal -0.683*v_dlambda variable dq6 equal 0.418*v_dlambda -compute cFEP all fep ${temp} & +compute FEP all fep ${TK} & pair lj/cut/coul/long/soft lambda 2*3 7*8 v_minusdl & pair lj/cut/coul/long/soft lambda 3 4 v_minusdl & pair lj/cut/coul/long/soft lambda 4 6 v_dlambda & @@ -121,22 +118,18 @@ compute cFEP all fep ${temp} & atom charge 3 v_dq3 & atom charge 4 v_dq4 & atom charge 5 v_dq5 & - atom charge 6 v_dq6 + atom charge 6 v_dq6 & + volume yes -fix fFEP all ave/time 25 4000 125000 c_cFEP[1] c_cFEP[2] file fep01.lmp +fix FEP all ave/time 20 4000 100000 c_FEP[*] file fep01.fep -# compute cRDF all rdf 100 1 1 -# fix fRDF all ave/time 20 100 ${nsteps} c_cRDF file rdf.lammps mode vector +thermo_style custom step cpu epair emol etotal temp press density v_lambda -compute cMSD all msd -fix fMSD all ave/time 1 1 ${ndump} c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps +dump TRAJ all custom 20000 dump.lammpstrj id mol type element xu yu zu +dump_modify TRAJ element C C H H O H H O -dump dCONF all custom ${ndump} dump.lammpstrj id mol type element x y z ix iy iz -dump_modify dCONF element C C H H O H H O +#restart 20000 restart1.lmp restart2.lmp -# restart ${nrestart} restart.*.lmp +run 2000000 -run ${nsteps} - -write_restart restart.*.lmp write_data data.*.lmp diff --git a/examples/USER/fep/CC-CO/fep01/log.fep01 b/examples/USER/fep/CC-CO/fep01/log.fep01 new file mode 100644 index 0000000000..10e9e27cc0 --- /dev/null +++ b/examples/USER/fep/CC-CO/fep01/log.fep01 @@ -0,0 +1,2524 @@ +LAMMPS (29 Oct 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/lammps/src/comm.cpp:94) + using 1 OpenMP thread(s) per MPI task +# created by fftool + +units real +boundary p p p + +atom_style full +bond_style harmonic +angle_style harmonic +dihedral_style opls +special_bonds lj/coul 0.0 0.0 0.5 + +read_data data.0.lmp +Reading data file ... + orthogonal box = (-13.443762 -13.443762 -13.443762) to (13.443762 13.443762 13.443762) + 2 by 2 by 3 MPI processor grid + reading atoms ... + 1090 atoms + scanning bonds ... + 1 = max bonds/atom + scanning angles ... + 10 = max angles/atom + scanning dihedrals ... + 12 = max dihedrals/atom + reading bonds ... + 729 bonds + reading angles ... + 377 angles + reading dihedrals ... + 16 dihedrals +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0.5 + special bond factors coul: 0 0 0.5 + 5 = max # of 1-2 neighbors + 4 = max # of 1-3 neighbors + 8 = max # of 1-4 neighbors + 9 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_data CPU = 0.015 seconds +# read_restart restart.*.lmp +# reset_timestep 0 + +pair_style hybrid lj/cut/coul/long 10.0 10.0 lj/cut/coul/long/soft 1 0.5 10.0 10.0 10.0 +pair_modify tail no +kspace_style pppm 1.0e-5 + +# use pair soft for atoms that may overlap +# zero epsilon between appearing and desappearing sites: 2-5 3-5 +pair_coeff 1 1 lj/cut/coul/long 0.065999 3.500000 # C-CO C-CO +pair_coeff 1 2 lj/cut/coul/long 0.065999 3.500000 # C-CO C-D +pair_coeff 1 3 lj/cut/coul/long 0.044497 2.958040 # C-CO H-D +pair_coeff 1 4 lj/cut/coul/long 0.044497 2.958040 # C-CO H-H1 +pair_coeff 1 5 lj/cut/coul/long 0.105924 3.304542 # C-CO OHD- +pair_coeff 1 6 lj/cut/coul/long 0.000000 1.870829 # C-CO HOD- +pair_coeff 1 7 lj/cut/coul/long 0.000000 1.870829 # C-CO Hw +pair_coeff 1 8 lj/cut/coul/long 0.101281 3.328551 # C-CO Ow +pair_coeff 2 2 lj/cut/coul/long 0.065999 3.500000 # C-D C-D +pair_coeff 2 3 lj/cut/coul/long 0.044497 2.958040 # C-D H-D +pair_coeff 2 4 lj/cut/coul/long 0.044497 2.958040 # C-D H-H1 +pair_coeff 2 5 lj/cut/coul/long 0.000000 3.304542 # C-D OHD- +pair_coeff 2 6 lj/cut/coul/long 0.000000 1.870829 # C-D HOD- +pair_coeff 2 7 lj/cut/coul/long/soft 0.000000 1.870829 1.0 # C-D Hw +pair_coeff 2 8 lj/cut/coul/long/soft 0.101281 3.328551 1.0 # C-D Ow +pair_coeff 3 3 lj/cut/coul/long 0.030000 2.500000 # H-D H-D +pair_coeff 3 4 lj/cut/coul/long/soft 0.030000 2.500000 1.0 # H-D H-H1 +pair_coeff 3 5 lj/cut/coul/long 0.000000 2.792848 # H-D OHD- +pair_coeff 3 6 lj/cut/coul/long 0.000000 1.581139 # H-D HOD- +pair_coeff 3 7 lj/cut/coul/long/soft 0.000000 1.581139 1.0 # H-D Hw +pair_coeff 3 8 lj/cut/coul/long/soft 0.068284 2.813139 1.0 # H-D Ow +pair_coeff 4 4 lj/cut/coul/long 0.030000 2.500000 # H-H1 H-H1 +pair_coeff 4 5 lj/cut/coul/long 0.071414 2.792848 # H-H1 OHD- +pair_coeff 4 6 lj/cut/coul/long/soft 0.000000 1.581139 0.0 # H-H1 HOD- +pair_coeff 4 7 lj/cut/coul/long 0.000000 1.581139 # H-H1 Hw +pair_coeff 4 8 lj/cut/coul/long 0.068284 2.813139 # H-H1 Ow +pair_coeff 5 5 lj/cut/coul/long 0.170000 3.120000 # OHD- OHD- +pair_coeff 5 6 lj/cut/coul/long 0.000000 1.766352 # OHD- HOD- +pair_coeff 5 7 lj/cut/coul/long/soft 0.000000 1.766352 0.0 # OHD- Hw +pair_coeff 5 8 lj/cut/coul/long/soft 0.162549 3.142668 0.0 # OHD- Ow +pair_coeff 6 6 lj/cut/coul/long 0.000000 1.000000 # HOD- HOD- +pair_coeff 6 7 lj/cut/coul/long/soft 0.000000 1.000000 0.0 # HOD- Hw +pair_coeff 6 8 lj/cut/coul/long/soft 0.000000 1.779185 0.0 # HOD- Ow +pair_coeff 7 7 lj/cut/coul/long 0.000000 1.000000 # Hw Hw +pair_coeff 7 8 lj/cut/coul/long 0.000000 1.779185 # Hw Ow +pair_coeff 8 8 lj/cut/coul/long 0.155425 3.165500 # Ow Ow + +variable TK equal 300.0 +variable PBAR equal 1.0 + +neighbor 2.0 bin + +timestep 1.0 + +velocity all create ${TK} 12345 +velocity all create 300 12345 + +fix SHAKE all shake 0.0001 20 0 b 2 4 5 a 6 + 1 = # of size 2 clusters + 0 = # of size 3 clusters + 2 = # of size 4 clusters + 360 = # of frozen angles + find clusters CPU = 0.000 seconds + +fix NPT all npt temp ${TK} ${TK} 100 iso ${PBAR} ${PBAR} 500 +fix NPT all npt temp 300 ${TK} 100 iso ${PBAR} ${PBAR} 500 +fix NPT all npt temp 300 300 100 iso ${PBAR} ${PBAR} 500 +fix NPT all npt temp 300 300 100 iso 1 ${PBAR} 500 +fix NPT all npt temp 300 300 100 iso 1 1 500 + +thermo_style custom step cpu epair emol etotal temp press density +thermo 1000 + +run 200000 +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339) + G vector (1/distance) = 0.30693001 + grid = 24 24 24 + stencil order = 5 + estimated absolute RMS force accuracy = 0.0020308812 + estimated relative force accuracy = 6.1159385e-06 + using double precision FFTW3 + 3d grid and FFT values/proc = 5415 1152 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 5 5 5 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair lj/cut/coul/long, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (2) pair lj/cut/coul/long/soft, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) neighbor class addition, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 15.89 | 15.91 | 16.08 Mbytes +Step CPU E_pair E_mol TotEng Temp Press Density + 0 0 -230.1518 0.30946681 743.98832 449.58716 1836.3864 0.5580518 + 1000 2.521868 -3760.5629 0.59638535 -3110.7873 299.70574 -1277.28 0.79067362 + 2000 6.4192251 -3909.1391 0.91421188 -3248.8712 304.40296 627.21851 0.92857421 + 3000 10.268346 -3940.7682 1.1334682 -3276.1614 306.3049 64.045427 0.95775899 + 4000 14.082523 -3980.3178 0.72703825 -3315.8227 306.44098 -516.11728 0.9713616 + 5000 17.624753 -3986.9933 0.97116394 -3331.8999 301.98778 448.43239 0.99567394 + 6000 21.664252 -3974.9025 1.0491532 -3325.6418 299.25899 1089.0245 0.99594225 + 7000 25.724321 -3973.4042 1.2266124 -3319.8817 301.14462 -631.528 0.99259551 + 8000 29.845153 -3999.484 1.3430577 -3294.1046 325.03158 1368.4767 1.012368 + 9000 34.039461 -3984.4415 2.3785255 -3351.2993 291.20387 -438.77481 0.97642373 + 10000 38.183667 -4037.7273 2.2095969 -3395.7868 295.34372 -984.96694 0.99818857 + 11000 42.367021 -3997.3189 2.1442011 -3363.2113 291.75775 -1091.1831 1.0039892 + 12000 46.575262 -4073.485 2.3394411 -3434.8881 293.74018 621.12936 1.0405273 + 13000 50.727131 -4010.1755 1.7231229 -3359.5092 299.59675 -747.11584 0.99118641 + 14000 54.823416 -3986.3652 2.1623017 -3335.9597 299.27361 249.86403 1.0084337 + 15000 59.017138 -3993.7518 1.9576255 -3331.6366 304.7741 -291.48575 0.99195043 + 16000 63.131847 -3974.8869 1.0161967 -3328.9697 297.73063 -1487.8026 0.97866821 + 17000 67.235916 -3959.6335 3.1939806 -3269.7971 317.00135 -445.02078 0.97123803 + 18000 71.450205 -4056.6436 1.9785575 -3399.9348 302.26846 2182.4641 1.0163795 + 19000 75.429518 -3982.4563 1.9145465 -3348.4174 291.83208 -40.427517 0.96488327 + 20000 79.475519 -4012.4915 1.8341835 -3377.8244 292.15917 -603.59869 0.95566644 + 21000 83.677958 -3961.4434 1.4602537 -3293.4518 307.71668 98.917589 0.97258011 + 22000 87.876111 -3960.8562 2.218745 -3291.3414 308.06971 -410.85298 0.98837434 + 23000 91.94455 -4000.328 1.6954705 -3366.2844 291.93533 -439.64395 0.96683636 + 24000 96.041839 -4001.7718 1.2473016 -3363.7499 293.97895 -277.96571 0.99308311 + 25000 100.15633 -3925.8349 2.0246259 -3288.4895 293.30774 -136.7356 1.0037882 + 26000 104.36503 -3912.692 3.1960915 -3238.7346 309.66953 408.15188 1.0031359 + 27000 108.51156 -3972.0584 2.3968298 -3271.7433 322.20701 -732.12466 0.98319581 + 28000 112.59551 -3993.6119 2.7131783 -3358.6548 291.88727 33.154459 0.97850519 + 29000 116.67223 -3954.6271 3.0017509 -3310.0673 296.18732 543.39356 0.99149013 + 30000 120.65739 -3958.2949 3.3229641 -3346.9928 280.68496 -1012.3212 1.0047575 + 31000 124.56191 -3951.9236 5.5925193 -3312.5311 292.60566 -290.47017 0.96918405 + 32000 128.63594 -4008.7644 3.0454472 -3358.4902 298.80526 942.71891 0.99518794 + 33000 132.7509 -3961.563 2.4387925 -3283.978 311.69388 -328.85607 0.99214914 + 34000 136.92565 -4031.5325 3.5345 -3389.6473 294.70654 -201.91394 0.98487894 + 35000 140.96509 -3997.8744 3.8332043 -3341.7581 301.13871 -732.17902 0.97801739 + 36000 145.00257 -3985.2868 3.7447825 -3335.8391 298.10087 272.8159 0.97006646 + 37000 149.10374 -3963.3399 4.888732 -3319.9171 294.79119 350.68483 0.99470236 + 38000 153.21502 -3954.9168 3.6882194 -3286.8458 306.72474 -33.700579 0.98930832 + 39000 157.37814 -4029.811 3.0183594 -3364.6338 305.69805 61.375009 0.99705215 + 40000 161.51284 -4004.8359 1.9235433 -3346.5739 303.01094 -1518.8773 0.98561236 + 41000 165.64411 -3993.5125 2.9233521 -3315.1075 311.84874 -604.89412 0.99481473 + 42000 169.68312 -3972.7468 2.3758277 -3310.021 304.86292 -593.62968 0.98153527 + 43000 173.7119 -3983.0343 3.2910027 -3320.0637 304.55345 568.14606 0.97112826 + 44000 177.76103 -4003.7382 5.0943285 -3331.1041 308.18225 -123.62155 0.99133905 + 45000 181.6937 -4027.7234 3.5533034 -3387.5911 293.88863 -57.425615 0.98533011 + 46000 185.7463 -4022.952 2.7672177 -3383.7969 293.80035 100.10513 0.99506749 + 47000 189.88194 -3974.7942 3.395664 -3316.8909 302.16572 -1315.9427 0.97871551 + 48000 193.93683 -3995.0074 3.5827672 -3365.4867 288.976 -911.04518 0.9804356 + 49000 198.02876 -3979.4125 6.9125234 -3346.7876 288.87188 -305.89012 0.99540919 + 50000 202.06188 -4008.9584 4.127411 -3352.4925 301.1643 681.06962 0.99785731 + 51000 206.11551 -4064.4031 3.1192233 -3460.6796 277.28021 1797.4162 1.0138457 + 52000 210.19287 -4015.3941 3.3056984 -3335.0219 312.58043 -482.49764 0.98921214 + 53000 214.40708 -4040.3742 3.1065386 -3368.8307 308.59648 494.13336 1.0080315 + 54000 218.49955 -4032.1953 5.6431757 -3363.9771 305.89019 1065.5607 1.0005512 + 55000 222.5917 -4028.8339 6.5940611 -3383.6144 294.83337 -492.46498 1.0161363 + 56000 226.5516 -3989.5989 4.158584 -3362.6419 287.52656 -421.74346 0.99978957 + 57000 230.42752 -3987.1719 4.3767323 -3343.0761 295.33825 -610.06676 0.9913266 + 58000 234.52737 -3962.9402 4.9355156 -3316.6213 296.10665 715.96001 0.99029874 + 59000 238.73856 -4016.6906 3.0067024 -3354.2832 304.42469 -871.48849 0.9817091 + 60000 242.78724 -4015.4343 4.3558717 -3353.6229 303.52664 316.0464 0.97739887 + 61000 246.81159 -4027.0171 5.1737874 -3368.3008 301.72017 -111.05183 0.99014744 + 62000 250.80061 -3956.0908 5.111072 -3326.599 288.25707 408.98585 0.96684372 + 63000 254.68616 -4008.0673 8.5694826 -3336.7947 305.94932 1285.3147 0.9640612 + 64000 258.56021 -4008.1952 5.767814 -3337.1561 307.13493 300.7018 0.96239881 + 65000 262.34689 -3987.0731 4.507263 -3317.9552 306.82997 -213.3437 0.98042604 + 66000 266.34815 -4002.5089 5.4206492 -3353.0789 297.31896 -389.65772 0.97473328 + 67000 270.41735 -4092.7 3.7415611 -3427.7874 305.24202 366.29968 0.99802964 + 68000 274.46193 -4039.0585 3.9082514 -3381.0188 301.99204 -614.36062 0.97886156 + 69000 278.59131 -4044.3394 4.5942196 -3406.0282 292.56735 -757.7717 0.98761895 + 70000 282.62254 -4006.5927 2.8985541 -3360.7724 296.81685 572.90493 0.99307457 + 71000 286.63738 -4001.0517 3.1613347 -3326.9325 309.76023 537.4979 0.97640381 + 72000 290.67545 -4016.0838 5.0300855 -3377.5085 292.48803 1030.3645 0.99513533 + 73000 294.58398 -4027.7297 3.9449953 -3377.8684 298.19936 -913.67906 0.9633626 + 74000 298.59708 -3996.3239 4.0496797 -3312.5927 313.78772 -160.69921 0.97892702 + 75000 302.60769 -3989.3333 5.9700273 -3344.5417 294.92391 129.48521 0.98335075 + 76000 306.70749 -4054.621 3.4015329 -3435.8544 284.09481 144.06329 1.0058648 + 77000 310.77709 -4048.3467 3.6662202 -3395.6655 299.62992 -153.52453 1.0062367 + 78000 314.88834 -4019.5408 3.0584627 -3411.0191 279.52343 -584.12614 1.009935 + 79000 318.99679 -4000.0528 4.1460932 -3318.4067 312.78058 -410.51613 0.99311389 + 80000 323.0952 -4043.9996 6.3842219 -3390.1328 298.9225 -185.18481 0.9918148 + 81000 327.20874 -4015.1565 3.9464857 -3360.1078 300.59355 314.04998 1.016105 + 82000 331.28157 -3974.6901 5.1909034 -3307.3988 305.67102 63.881969 0.98768758 + 83000 335.33317 -3909.3111 5.4942086 -3268.9042 293.11936 -88.845594 0.94411008 + 84000 339.35697 -4014.5648 4.4141797 -3344.6144 307.25724 -278.90415 0.97978144 + 85000 343.42572 -3971.8283 4.2496331 -3357.338 281.72903 -1402.3007 0.99500906 + 86000 347.51596 -3977.6629 5.2465057 -3356.8727 284.17727 -738.8419 0.97224664 + 87000 351.6088 -4001.4197 5.5823785 -3323.9702 310.18004 -850.98452 0.98207196 + 88000 355.78844 -4074.4577 4.1724077 -3413.0361 303.43142 716.09326 0.99590659 + 89000 359.93491 -4003.7669 5.9144415 -3324.4599 310.88427 -1038.9137 0.974803 + 90000 363.81999 -3966.4034 4.957977 -3311.8467 299.89943 27.975013 1.0041427 + 91000 367.84023 -3939.8816 4.9166762 -3283.1235 300.93481 -201.71502 1.0118066 + 92000 371.87336 -3964.999 3.7339465 -3319.4701 296.29664 -510.06335 1.0087623 + 93000 375.87218 -3976.7691 4.2506883 -3331.0584 296.14203 -740.14379 0.96988768 + 94000 379.90009 -3960.8861 2.823427 -3293.4543 306.82889 750.83694 1.0007408 + 95000 383.92504 -3982.7189 3.0051603 -3322.549 303.39241 -770.89718 0.98032313 + 96000 386.83176 -4019.7087 3.5340026 -3363.039 301.53231 39.251098 0.99157442 + 97000 389.34719 -4010.7373 3.2820765 -3335.2069 310.35605 -455.49005 0.97819937 + 98000 392.29554 -3946.7507 3.7836653 -3290.4475 301.24783 479.65887 0.99822286 + 99000 396.4586 -4017.1685 3.1328314 -3363.9992 300.10148 824.06025 1.0068177 + 100000 400.51558 -3980.2812 3.3339736 -3365.581 282.24869 -1018.5456 0.95804137 + 101000 404.62794 -4046.6679 5.0341216 -3424.1646 285.06624 809.8347 0.99867991 + 102000 408.71503 -4008.0239 2.6160902 -3375.4854 290.81551 -811.13535 0.98175754 + 103000 412.81222 -3945.6955 4.6989386 -3301.0102 295.46168 -144.95219 0.99265613 + 104000 416.9083 -4009.29 5.0668659 -3371.0034 292.33775 -883.71918 0.98397047 + 105000 421.0217 -3995.9658 5.6169767 -3385.7745 279.11304 823.22331 0.99126453 + 106000 425.09244 -3972.1927 3.3445844 -3306.8431 305.62702 377.53717 1.0000327 + 107000 429.15702 -3961.5261 2.7479754 -3298.7379 304.71992 871.63497 0.98376983 + 108000 433.24119 -3998.0845 4.768875 -3333.7692 304.49196 974.29734 0.99142874 + 109000 437.31018 -4040.4901 3.1278731 -3386.3856 300.53554 -28.100969 0.98478453 + 110000 441.37786 -4053.686 4.6027198 -3393.5207 302.65274 -2176.0606 0.98809975 + 111000 445.51797 -4007.8893 4.4171932 -3373.5208 290.8288 -683.63855 0.9805862 + 112000 449.66346 -3964.7972 4.7381342 -3299.9373 304.75758 1.6110286 1.0030861 + 113000 453.76082 -4025.1176 2.9947319 -3377.5871 297.56198 -110.72924 0.98514869 + 114000 457.84279 -4000.9798 6.3493201 -3327.6062 307.94425 -474.22678 0.97526853 + 115000 461.87233 -3949.1817 3.3527851 -3317.127 290.25203 -69.979324 0.99021911 + 116000 466.01822 -3947.36 4.965743 -3256.6436 316.58962 -887.19073 0.99224593 + 117000 470.10657 -3953.8818 2.2683616 -3314.3691 294.19576 65.667445 0.98404111 + 118000 474.20291 -3941.6139 1.7111792 -3284.7357 302.47009 181.21808 0.99357454 + 119000 478.40228 -4010.7301 2.7820273 -3369.3486 294.8214 419.45239 1.0176668 + 120000 482.60245 -4003.6335 3.5345791 -3343.819 302.98388 673.51472 1.0015215 + 121000 486.7193 -4019.9348 3.2613967 -3389.6484 289.47786 1229.0963 1.0071674 + 122000 490.82095 -3978.0754 3.8882811 -3314.6772 304.47511 125.82345 0.99180717 + 123000 494.97312 -4005.5053 4.4100286 -3335.2268 307.41062 46.682849 0.98052858 + 124000 499.17812 -4001.6245 4.0739449 -3334.7132 306.01129 457.68168 0.9858825 + 125000 503.32962 -4010.101 4.5155019 -3344.9019 305.01695 719.88627 0.97882512 + 126000 507.45673 -3996.009 2.8246029 -3365.4927 289.78563 590.68069 0.99683163 + 127000 511.70133 -3938.4699 4.361478 -3282.0154 301.05096 -241.55177 0.99693357 + 128000 515.87034 -3964.3613 4.0073233 -3301.2061 304.30795 662.90716 0.98737194 + 129000 519.97027 -3972.1691 4.317556 -3325.0874 296.74409 325.89352 0.97668739 + 130000 524.10851 -3994.7576 4.2622205 -3339.2692 300.65076 -422.02232 0.98291355 + 131000 528.21569 -4056.8551 4.3325839 -3422.4662 290.87733 -763.70697 0.99304831 + 132000 532.38041 -4030.438 2.6306991 -3359.4663 308.55214 563.98552 0.98325514 + 133000 536.51502 -4027.2808 3.9931128 -3392.4497 291.23819 367.69655 0.9782162 + 134000 540.66546 -4005.2759 3.2596501 -3395.3202 280.09257 -807.69488 0.98001529 + 135000 544.84468 -3986.752 3.7394064 -3335.9863 298.7118 -482.0525 0.99420977 + 136000 548.97369 -4025.3645 2.7302154 -3384.4538 294.62795 126.87997 0.9924505 + 137000 553.18689 -4024.4739 3.1269812 -3368.0014 301.62921 -744.34318 0.98654793 + 138000 557.45726 -4022.7738 5.299982 -3383.3275 292.76555 -542.01356 0.979804 + 139000 561.64297 -3972.1501 3.8872031 -3344.5584 287.94487 -392.37423 0.96995949 + 140000 565.78305 -3999.5034 3.4112404 -3367.2319 290.3251 -332.72559 0.98088339 + 141000 570.00468 -3987.4548 3.6083117 -3315.7693 308.43033 -140.55419 0.99395087 + 142000 574.16345 -3993.8509 4.1636554 -3338.516 300.62539 -327.1675 0.98998269 + 143000 578.29571 -3974.4392 1.9001533 -3313.6566 304.18539 104.96584 1.0014302 + 144000 582.4891 -4033.93 3.5544129 -3409.9123 286.4485 -554.00493 0.98339341 + 145000 586.53694 -3960.5379 6.3619224 -3260.4024 320.29357 944.10113 0.9887659 + 146000 590.66243 -3974.3913 5.258089 -3312.3084 303.23546 863.36735 0.98324799 + 147000 594.81042 -4019.9453 3.4097057 -3368.3864 299.23022 188.86557 0.98513631 + 148000 598.96611 -3958.3253 1.3246063 -3298.8357 303.8542 1452.4086 0.98128233 + 149000 603.12485 -4039.7496 2.5429347 -3404.0027 292.33047 473.61074 0.97683601 + 150000 607.23706 -4001.4892 1.670871 -3383.2555 284.64778 -513.56719 0.97757686 + 151000 611.40056 -4013.2161 3.5783048 -3345.3297 306.69027 -332.63964 0.98779128 + 152000 615.61379 -3978.2156 2.8407917 -3337.2928 294.58248 -1070.9781 0.99454336 + 153000 619.76633 -4026.8717 4.0115247 -3388.4128 292.90449 -961.26217 0.95961246 + 154000 623.87159 -3995.7692 3.062491 -3323.6857 308.86608 412.62612 0.99164579 + 155000 627.94937 -4084.0998 2.6029381 -3473.9858 280.46886 317.58734 1.0175158 + 156000 632.03365 -4030.8757 4.1470358 -3354.8765 310.17311 -466.43574 0.99396449 + 157000 636.09231 -3994.759 1.9270234 -3350.4998 296.54468 355.14758 0.9836794 + 158000 640.20039 -4009.4372 6.3730375 -3388.2027 283.86232 161.11785 0.98576003 + 159000 644.31816 -3977.4001 4.330539 -3334.0707 295.00576 1571.8247 1.0073938 + 160000 648.3885 -3993.5967 4.5564028 -3335.9606 301.50645 314.5924 1.0000641 + 161000 652.51089 -3978.3875 4.1383737 -3315.814 303.97894 438.32661 0.98779553 + 162000 656.61871 -4009.3546 2.7766612 -3352.0406 302.17941 -345.94553 0.99621464 + 163000 660.76423 -3956.6283 3.7207588 -3287.0917 307.38634 -881.92759 0.98797695 + 164000 664.77278 -3970.7688 3.4753576 -3320.9844 298.38067 -505.30241 0.9863361 + 165000 668.64283 -3945.6586 2.2712996 -3270.5469 310.62939 -55.386601 0.9702413 + 166000 672.4345 -3962.7144 6.7155024 -3338.6633 285.00453 1151.5089 0.98195499 + 167000 676.14095 -3958.3529 5.4119285 -3301.7878 300.61708 595.30051 0.99450324 + 168000 679.15935 -3970.7851 3.9726662 -3342.5453 288.20459 245.71114 0.9885254 + 169000 682.72003 -4015.7686 4.0889626 -3351.836 304.62918 -95.987498 0.98299438 + 170000 685.46843 -4004.9101 5.7179376 -3337.9041 305.29602 -1145.8577 0.98986798 + 171000 689.58676 -3969.6682 5.2303024 -3295.7981 308.6901 354.68998 0.98348486 + 172000 693.72426 -4009.6681 3.6320193 -3329.7688 312.21146 45.599589 1.0050605 + 173000 697.90093 -4018.2986 0.96987754 -3374.7492 296.65885 -139.32428 1.0116225 + 174000 701.97858 -4041.8941 1.7346108 -3384.1325 302.86715 937.97394 1.0008739 + 175000 705.97585 -4049.8237 2.0609413 -3384.1509 306.36886 -311.29634 0.99741503 + 176000 710.02409 -3975.9202 3.8911942 -3314.9717 303.3428 1356.4168 0.97859067 + 177000 714.08857 -3978.6397 2.3620574 -3301.3936 311.57285 -58.712829 0.99128911 + 178000 718.23859 -4019.4242 3.205711 -3383.743 291.99416 193.79612 1.0037976 + 179000 722.33296 -3973.122 5.7203023 -3343.7767 287.90816 32.120737 0.9889566 + 180000 726.53 -4038.0889 4.7359339 -3421.7365 282.36419 1135.1374 1.0031188 + 181000 730.58453 -4029.7656 4.6563667 -3360.7251 306.72538 -338.14915 0.98828666 + 182000 734.67246 -4002.317 2.8582252 -3344.2077 302.50891 -687.15293 0.98334534 + 183000 738.80246 -3971.5007 3.1281342 -3285.6628 315.18577 -58.706558 1.0084404 + 184000 742.90848 -3977.3846 3.2604023 -3303.6088 309.556 -393.93446 0.98425688 + 185000 746.96773 -4016.8919 2.9764713 -3385.3321 290.19728 -1162.5038 0.97756575 + 186000 751.0385 -3996.4774 4.4959128 -3361.1943 291.21472 -503.69506 0.98874562 + 187000 755.10416 -3979.7172 3.2761839 -3334.1443 296.5283 49.389038 0.99090683 + 188000 759.13637 -4006.3563 4.1058743 -3352.0286 300.1871 845.66061 0.99026121 + 189000 763.16732 -3991.605 5.5268164 -3320.565 307.24661 -1263.886 0.98013253 + 190000 767.24057 -3995.2184 5.2983353 -3360.5327 290.56843 590.26457 0.9868963 + 191000 771.3049 -4001.867 3.9743796 -3296.887 323.63239 574.36738 0.98436517 + 192000 775.38236 -4043.464 6.2478737 -3405.615 291.5905 -448.48646 0.99695458 + 193000 779.30689 -3932.8563 3.656468 -3279.021 300.16721 -923.69217 0.98205237 + 194000 782.50359 -3922.2085 3.3985446 -3239.5882 313.57543 -1193.6956 0.96452928 + 195000 786.51374 -3994.321 5.4418688 -3338.2574 300.37171 787.85118 1.0164835 + 196000 790.57153 -4031.2598 3.6287024 -3378.3763 299.74065 369.55055 1.0102649 + 197000 794.57919 -4036.9704 3.9597122 -3385.3709 298.99507 -67.467406 0.98625719 + 198000 798.61043 -3972.0522 3.8558904 -3283.8506 315.94102 1728.6236 0.98982417 + 199000 802.29638 -3997.6043 3.2329464 -3373.0759 286.8327 652.58486 0.99825249 + 200000 805.05451 -3989.8671 4.9888731 -3315.4318 309.06247 -1737.717 0.97162748 +Loop time of 805.055 on 12 procs for 200000 steps with 1090 atoms + +Performance: 21.464 ns/day, 1.118 hours/ns, 248.430 timesteps/s +91.0% CPU use with 12 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 262.92 | 278.06 | 293.1 | 63.2 | 34.54 +Bond | 0.23838 | 0.60998 | 1.6436 | 53.1 | 0.08 +Kspace | 259.62 | 274.63 | 289.27 | 62.8 | 34.11 +Neigh | 21.94 | 21.987 | 22.051 | 0.7 | 2.73 +Comm | 59.199 | 60.576 | 63.291 | 15.2 | 7.52 +Output | 0.011903 | 0.012344 | 0.016729 | 1.2 | 0.00 +Modify | 150.16 | 157.07 | 160.66 | 23.3 | 19.51 +Other | | 12.1 | | | 1.50 + +Nlocal: 90.8333 ave 102 max 81 min +Histogram: 3 0 0 2 2 2 0 1 0 2 +Nghost: 3709.92 ave 3742 max 3677 min +Histogram: 2 1 0 1 1 0 3 2 1 1 +Neighs: 31732.8 ave 37483 max 27572 min +Histogram: 1 3 0 2 3 1 0 1 0 1 + +Total # of neighbors = 380793 +Ave neighs/atom = 349.35138 +Ave special neighs/atom = 2.0587156 +Neighbor list builds = 8444 +Dangerous builds = 1 + +reset_timestep 0 + +variable lambda equal ramp(0.0,1.0) +variable minusl equal 1.0-v_lambda +variable q1 equal 0.145*v_lambda-0.180*(1.0-v_lambda) +variable q2 equal -0.180*(1.0-v_lambda) +variable q3 equal 0.060*(1.0-v_lambda) +variable q4 equal 0.040*v_lambda+0.060*(1.0-v_lambda) +variable q5 equal -0.683*v_lambda +variable q6 equal 0.418*v_lambda + +fix ADAPT all adapt/fep 100000 pair lj/cut/coul/long/soft lambda 2*3 7*8 v_minusl pair lj/cut/coul/long/soft lambda 3 4 v_minusl pair lj/cut/coul/long/soft lambda 4 6 v_lambda pair lj/cut/coul/long/soft lambda 5*6 7*8 v_lambda atom charge 1 v_q1 atom charge 2 v_q2 atom charge 3 v_q3 atom charge 4 v_q4 atom charge 5 v_q5 atom charge 6 v_q6 after yes + +variable dlambda equal 0.05 +variable minusdl equal -0.05 +variable dq1 equal (0.145+0.180)*v_dlambda +variable dq2 equal 0.180*v_dlambda +variable dq3 equal -0.060*v_dlambda +variable dq4 equal (0.040-0.060)*v_dlambda +variable dq5 equal -0.683*v_dlambda +variable dq6 equal 0.418*v_dlambda + +compute FEP all fep ${TK} pair lj/cut/coul/long/soft lambda 2*3 7*8 v_minusdl pair lj/cut/coul/long/soft lambda 3 4 v_minusdl pair lj/cut/coul/long/soft lambda 4 6 v_dlambda pair lj/cut/coul/long/soft lambda 5*6 7*8 v_dlambda atom charge 1 v_dq1 atom charge 2 v_dq2 atom charge 3 v_dq3 atom charge 4 v_dq4 atom charge 5 v_dq5 atom charge 6 v_dq6 volume yes +compute FEP all fep 300 pair lj/cut/coul/long/soft lambda 2*3 7*8 v_minusdl pair lj/cut/coul/long/soft lambda 3 4 v_minusdl pair lj/cut/coul/long/soft lambda 4 6 v_dlambda pair lj/cut/coul/long/soft lambda 5*6 7*8 v_dlambda atom charge 1 v_dq1 atom charge 2 v_dq2 atom charge 3 v_dq3 atom charge 4 v_dq4 atom charge 5 v_dq5 atom charge 6 v_dq6 volume yes + +fix FEP all ave/time 20 4000 100000 c_FEP[*] file fep01.fep + +thermo_style custom step cpu epair emol etotal temp press density v_lambda + +dump TRAJ all custom 20000 dump.lammpstrj id mol type element xu yu zu +dump_modify TRAJ element C C H H O H H O + +#restart 20000 restart1.lmp restart2.lmp + +run 2000000 +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339) + G vector (1/distance) = 0.30705953 + grid = 20 20 20 + stencil order = 5 + estimated absolute RMS force accuracy = 0.0026525602 + estimated relative force accuracy = 7.9881064e-06 + using double precision FFTW3 + 3d grid and FFT values/proc = 4046 800 +FEP settings ... + temperature = 300.000000 + tail no + lj/cut/coul/long/soft lambda 2-3 7-8 + lj/cut/coul/long/soft lambda 3-3 4-4 + lj/cut/coul/long/soft lambda 4-4 6-6 + lj/cut/coul/long/soft lambda 5-6 7-8 + 1-1 charge + 2-2 charge + 3-3 charge + 4-4 charge + 5-5 charge + 6-6 charge +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 4 4 4 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair lj/cut/coul/long, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (2) pair lj/cut/coul/long/soft, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) neighbor class addition, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 17.08 | 17.23 | 17.29 Mbytes +Step CPU E_pair E_mol TotEng Temp Press Density v_lambda + 0 0 -3989.8626 4.9888731 -3315.4273 309.06247 -1593.3122 0.97162748 0 + 1000 2.861754 -4046.4348 2.6482196 -3399.6567 297.37458 573.11551 0.99943058 0.0005 + 2000 6.2354362 -4015.3429 4.7206277 -3376.1076 292.9356 -914.46001 1.0056144 0.001 + 3000 9.6035216 -4020.2847 3.8734624 -3389.7465 289.31151 749.99923 0.99712019 0.0015 + 4000 12.94163 -4064.0509 2.6404179 -3412.6315 299.52096 -614.95013 0.98609213 0.002 + 5000 15.631035 -4029.8551 4.0986409 -3358.1051 308.23376 -481.9684 0.97864571 0.0025 + 6000 17.847868 -3987.1666 6.0966225 -3317.6476 306.28135 -177.3341 0.96402149 0.003 + 7000 21.216911 -3962.7108 3.8001512 -3300.6418 303.90213 -684.8158 0.95766993 0.0035 + 8000 24.640888 -3972.1824 4.8518107 -3334.9711 291.9406 1540.407 1.0023916 0.004 + 9000 28.092244 -4000.4833 5.5493665 -3371.8821 287.64355 -638.06677 0.98354656 0.0045 + 10000 31.524889 -4011.5914 5.6014225 -3345.7067 304.83212 91.319269 0.97993114 0.005 + 11000 34.994835 -4084.2988 5.8989404 -3449.7734 290.21719 334.58588 0.99263653 0.0055 + 12000 38.419943 -4004.3267 6.6463158 -3352.8733 297.68731 -251.07973 0.99568526 0.006 + 13000 41.863036 -4057.4119 7.0960247 -3366.2432 315.81494 -302.43876 1.0184581 0.0065 + 14000 45.337643 -3985.6322 3.2921874 -3318.4776 306.4845 -450.56741 0.97514814 0.007 + 15000 48.77888 -4018.6684 7.7863333 -3329.6337 314.51107 1818.0177 1.0158004 0.0075 + 16000 52.253076 -3935.2491 5.1507857 -3311.0922 285.77574 405.66107 0.99814814 0.008 + 17000 55.709986 -3986.7236 8.9574591 -3319.59 303.85934 -393.75196 1.0057428 0.0085 + 18000 59.186539 -3935.5024 7.3304685 -3301.8265 289.1641 -1108.0719 0.99369233 0.009 + 19000 62.591856 -3963.0497 3.2999244 -3294.9374 306.92308 -313.32187 0.99200655 0.0095 + 20000 66.033022 -3941.1389 6.9070949 -3286.1983 299.1768 -144.73908 0.96557518 0.01 + 21000 69.710279 -3996.1626 2.4259903 -3300.9165 319.85339 204.95103 0.99074933 0.0105 + 22000 73.592649 -3957.1778 3.5595779 -3297.1781 303.05789 -416.10338 0.99811997 0.011 + 23000 77.39801 -3908.9747 6.1614106 -3231.0334 310.13974 882.19077 0.96803769 0.0115 + 24000 81.247439 -4001.0604 3.6941967 -3350.3428 298.71045 -488.13745 0.97730169 0.012 + 25000 85.048216 -4016.4603 6.1929555 -3349.9873 304.83065 -781.96387 0.9882948 0.0125 + 26000 88.825353 -3971.6918 3.8727837 -3317.304 300.32242 -578.53777 0.97592468 0.013 + 27000 92.640572 -3989.9522 7.0500875 -3335.9713 298.66773 18.073869 0.98099454 0.0135 + 28000 96.424165 -3990.6301 7.001533 -3314.6113 308.86432 -583.029 0.99576334 0.014 + 29000 98.993591 -3960.9647 6.1807549 -3295.8706 304.19968 -236.98089 0.97565273 0.0145 + 30000 101.4451 -3989.4585 7.1152559 -3329.3097 301.48516 -278.23901 0.99367324 0.015 + 31000 105.18831 -4019.6039 5.3453617 -3379.7956 292.91166 -151.63173 0.9943171 0.0155 + 32000 108.96884 -4021.4436 3.8671511 -3372.6887 297.72453 -241.70947 0.98859531 0.016 + 33000 112.79682 -3992.313 5.5747048 -3335.7078 300.5604 498.34771 0.98904449 0.0165 + 34000 116.50342 -4019.9104 4.169775 -3363.9219 300.92429 -566.44233 0.97049389 0.017 + 35000 120.10851 -3980.1747 4.3966666 -3313.3184 305.8369 -254.47569 0.96181128 0.0175 + 36000 123.34414 -3955.4062 4.0928217 -3312.4161 294.9589 -547.78428 0.97666681 0.018 + 37000 126.98773 -4029.8266 5.3028314 -3390.8668 292.53961 -414.99072 0.98991759 0.0185 + 38000 130.6632 -4022.1385 5.3281157 -3364.266 301.25935 -310.50348 0.97250159 0.019 + 39000 134.34238 -4042.3094 6.578766 -3377.6198 303.82916 -171.53998 0.97860061 0.0195 + 40000 137.58663 -3986.4769 4.1123608 -3322.5265 304.62658 383.83087 0.99383787 0.02 + 41000 141.36362 -4027.4684 4.5051618 -3369.2588 301.79489 -92.687647 0.97474073 0.0205 + 42000 145.11537 -4003.3317 2.9931832 -3337.6326 305.95058 -1053.7707 0.97143891 0.021 + 43000 148.94581 -3997.0913 4.5900713 -3337.4888 302.39873 108.1503 0.9695453 0.0215 + 44000 152.79788 -4015.1593 3.550875 -3372.9162 294.86422 -137.11515 1.003113 0.022 + 45000 156.52037 -3957.0401 3.3914445 -3313.9472 295.33016 418.13427 0.98085293 0.0225 + 46000 160.25658 -4020.7642 3.7175796 -3367.3305 299.95363 544.77064 0.99436083 0.023 + 47000 164.00488 -4018.8484 2.4055731 -3389.1954 289.58053 -1363.9109 0.97796034 0.0235 + 48000 167.80815 -3983.9518 1.5833662 -3365.4255 284.82324 1291.9029 1.001315 0.024 + 49000 171.52634 -4025.6152 3.8719158 -3410.6424 282.12615 602.72662 1.0071544 0.0245 + 50000 174.12573 -3983.0497 4.4021987 -3306.5377 310.29205 -610.59387 0.98573704 0.025 + 51000 177.7428 -4008.4734 2.4838602 -3303.5191 324.30863 257.75771 0.98306461 0.0255 + 52000 181.48587 -4003.3071 3.1577878 -3329.0897 309.80723 -147.1165 0.9813666 0.026 + 53000 185.2529 -4065.1012 3.9915463 -3438.9051 287.25239 384.9358 1.0015775 0.0265 + 54000 189.01708 -4040.9634 2.4001939 -3370.8371 308.26828 542.14722 1.0081298 0.027 + 55000 192.79998 -4035.9182 3.9926785 -3344.2086 317.49737 287.31165 0.99017811 0.0275 + 56000 196.56079 -4024.8591 3.7139401 -3364.7134 303.05402 -456.979 0.99424095 0.028 + 57000 200.32842 -4010.8355 4.7002139 -3350.3988 302.73303 -286.31538 0.98002115 0.0285 + 58000 204.06411 -3962.7243 4.1656253 -3282.8842 311.93775 661.21056 1.0044156 0.029 + 59000 207.88132 -4024.1732 4.3220256 -3373.3918 298.45006 80.101785 1.012141 0.0295 + 60000 211.65064 -3974.6464 5.6368103 -3317.0305 300.99835 1801.2648 0.9904831 0.03 + 61000 215.4321 -4011.1191 3.8275172 -3354.0753 301.56955 -794.20257 0.97563964 0.0305 + 62000 219.17188 -3997.5591 4.6927278 -3327.2812 307.27985 37.638525 0.9820382 0.031 + 63000 223.03616 -3999.2085 2.6204335 -3377.2332 285.93677 593.28062 1.0025895 0.0315 + 64000 226.79066 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+ 1992000 7135.5952 -3950.9431 2.5746935 -3307.4757 295.88012 154.49737 0.99508564 0.996 + 1993000 7139.3835 -3990.2961 2.9893412 -3340.1931 298.75213 -1136.7006 0.9650661 0.9965 + 1994000 7143.2671 -4037.9391 5.1261869 -3382.8313 300.07621 -934.09316 1.0019566 0.997 + 1995000 7147.1351 -4061.5743 5.0970842 -3384.9685 310.01457 -37.840945 1.0040555 0.9975 + 1996000 7150.9324 -4020.5925 3.28136 -3419.4362 276.02018 -1518.4678 0.98884462 0.998 + 1997000 7154.7066 -3992.0864 4.7909846 -3343.7582 297.10104 -328.8397 1.0193864 0.9985 + 1998000 7158.4375 -4000.6673 5.1424761 -3352.2398 296.98457 506.32744 0.99337337 0.999 + 1999000 7162.1978 -4006.9582 4.6722183 -3382.7283 286.03037 701.75392 0.99367834 0.9995 + 2000000 7165.9759 -3959.9254 7.9860117 -3330.1199 287.07461 807.54569 0.96301234 1 +Loop time of 7165.98 on 12 procs for 2000000 steps with 1090 atoms + +Performance: 24.114 ns/day, 0.995 hours/ns, 279.097 timesteps/s +93.2% CPU use with 12 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2727.8 | 2940.1 | 3191.2 | 220.2 | 41.03 +Bond | 3.0978 | 5.5882 | 9.6872 | 76.2 | 0.08 +Kspace | 1832.8 | 2091.7 | 2300.1 | 263.4 | 29.19 +Neigh | 213.6 | 214.23 | 214.73 | 2.3 | 2.99 +Comm | 575.08 | 637.81 | 740.01 | 254.5 | 8.90 +Output | 0.18118 | 0.18544 | 0.22493 | 2.8 | 0.00 +Modify | 766.08 | 1051.9 | 1213.9 | 562.7 | 14.68 +Other | | 224.5 | | | 3.13 + +Nlocal: 90.8333 ave 104 max 76 min +Histogram: 1 0 0 3 1 3 1 2 0 1 +Nghost: 3671.00 ave 3735 max 3598 min +Histogram: 2 0 0 2 3 0 0 2 1 2 +Neighs: 31428.2 ave 35955 max 26489 min +Histogram: 1 0 0 3 1 3 2 1 0 1 + +Total # of neighbors = 377138 +Ave neighs/atom = 345.99817 +Ave special neighs/atom = 2.0587156 +Neighbor list builds = 84208 +Dangerous builds = 0 + +write_data data.*.lmp +System init for write_data ... +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339) + G vector (1/distance) = 0.30684643 + grid = 20 20 20 + stencil order = 5 + estimated absolute RMS force accuracy = 0.002679522 + estimated relative force accuracy = 8.0693008e-06 + using double precision FFTW3 + 3d grid and FFT values/proc = 4046 800 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 4 4 4 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair lj/cut/coul/long, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (2) pair lj/cut/coul/long/soft, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) neighbor class addition, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Total wall time: 2:12:51 diff --git a/examples/USER/fep/CC-CO/fep01/log.lammps b/examples/USER/fep/CC-CO/fep01/log.lammps deleted file mode 100644 index 95a66a015f..0000000000 --- a/examples/USER/fep/CC-CO/fep01/log.lammps +++ /dev/null @@ -1,6321 +0,0 @@ -LAMMPS (12 Apr 2014) -# created by fftool - -units real -boundary p p p - -atom_style full -bond_style harmonic -angle_style harmonic -dihedral_style opls -special_bonds lj/coul 0.0 0.0 0.5 - -read_data data.0.lmp - orthogonal box = (-13.4438 -13.4438 -13.4438) to (13.4438 13.4438 13.4438) - 1 by 2 by 3 MPI processor grid - reading atoms ... - 1090 atoms - scanning bonds ... - 1 = max bonds/atom - scanning angles ... - 10 = max angles/atom - scanning dihedrals ... - 12 = max dihedrals/atom - reading bonds ... - 729 bonds - reading angles ... - 377 angles - reading dihedrals ... - 16 dihedrals - 5 = max # of 1-2 neighbors - 4 = max # of 1-3 neighbors - 8 = max # of 1-4 neighbors - 9 = max # of special neighbors -# read_restart restart.*.lmp -# reset_timestep 0 - -pair_style hybrid lj/cut/coul/long 10.0 10.0 lj/cut/coul/long/soft 1 0.5 10.0 10.0 10.0 -pair_modify tail no -kspace_style pppm 1.0e-4 - -pair_coeff 1 1 none # C-CO C-CO -pair_coeff 1 2 none # C-CO C-D -pair_coeff 1 3 none # C-CO H-D -pair_coeff 1 4 none # C-CO H-H1 -pair_coeff 1 5 none # C-CO OHD- -pair_coeff 1 6 none # C-CO HOD- -pair_coeff 1 7 lj/cut/coul/long 0.0000 1.0000 # C-CO Hw -pair_coeff 1 8 lj/cut/coul/long 0.1013 3.3286 # C-CO Ow -pair_coeff 2 2 none # C-D C-D -pair_coeff 2 3 none # C-D H-D -pair_coeff 2 4 none # C-D H-H1 -pair_coeff 2 5 none # C-D OHD- -pair_coeff 2 6 none # C-D HOD- -pair_coeff 2 7 lj/cut/coul/long/soft 0.0000 1.0000 1.0 # C-D Hw -pair_coeff 2 8 lj/cut/coul/long/soft 0.1013 3.3286 1.0 # C-D Ow -pair_coeff 3 3 none # H-D H-D -pair_coeff 3 4 lj/cut/coul/long/soft 0.0300 2.5000 1.0 # H-D H-H1 -pair_coeff 3 5 none # H-D OHD- -pair_coeff 3 6 none # H-D HOD- -pair_coeff 3 7 lj/cut/coul/long/soft 0.0000 1.0000 1.0 # H-D Hw -pair_coeff 3 8 lj/cut/coul/long/soft 0.0683 2.8131 1.0 # H-D Ow -pair_coeff 4 4 none # H-H1 H-H1 -pair_coeff 4 5 none # H-H1 OHD- -pair_coeff 4 6 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # H-H1 HOD- -pair_coeff 4 7 lj/cut/coul/long 0.0000 1.0000 # H-H1 Hw -pair_coeff 4 8 lj/cut/coul/long 0.0683 2.8131 # H-H1 Ow -pair_coeff 5 5 none # OHD- OHD- -pair_coeff 5 6 none # OHD- HOD- -pair_coeff 5 7 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # OHD- Hw -pair_coeff 5 8 lj/cut/coul/long/soft 0.1625 3.1427 0.0 # OHD- Ow -pair_coeff 6 6 none # HOD- HOD- -pair_coeff 6 7 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # HOD- Hw -pair_coeff 6 8 lj/cut/coul/long/soft 0.0000 1.7792 0.0 # HOD- Ow -pair_coeff 7 7 lj/cut/coul/long 0.0000 1.0000 # Hw Hw -pair_coeff 7 8 lj/cut/coul/long 0.0000 1.0000 # Hw Ow -pair_coeff 8 8 lj/cut/coul/long 0.1554 3.1655 # Ow Ow - -variable nsteps equal 2500000 -variable nprint equal ${nsteps}/500 -variable nprint equal 2500000/500 -variable ndump equal ${nsteps}/100 -variable ndump equal 2500000/100 -# variable nrestart equal ${nsteps}/10 - -variable temp equal 300.0 -variable press equal 1.0 - -neighbor 2.0 bin - -timestep 2.0 - -velocity all create ${temp} 12345 -velocity all create 300 12345 - -thermo_style multi -thermo ${nprint} -thermo 5000 - -fix fSHAKE all shake 0.0001 20 ${nprint} b 2 4 5 a 6 -fix fSHAKE all shake 0.0001 20 5000 b 2 4 5 a 6 - 1 = # of size 2 clusters - 0 = # of size 3 clusters - 2 = # of size 4 clusters - 360 = # of frozen angles - -fix fNPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 500 -fix fNPT all npt temp 300 ${temp} 100 iso ${press} ${press} 500 -fix fNPT all npt temp 300 300 100 iso ${press} ${press} 500 -fix fNPT all npt temp 300 300 100 iso 1 ${press} 500 -fix fNPT all npt temp 300 300 100 iso 1 1 500 - -run 250000 -PPPM initialization ... - G vector (1/distance) = 0.270213 - grid = 15 15 15 - stencil order = 5 - estimated absolute RMS force accuracy = 0.0169033 - estimated relative force accuracy = 5.09037e-05 - using double precision FFTs - 3d grid and FFT values/proc = 3696 675 -SHAKE stats (type/ave/delta) on step 0 - 2 1.09 4.99625e-06 - 4 0.945001 0 - 5 1 1.58341e-05 - 6 109.47 0.0012593 -Memory usage per processor = 8.7571 Mbytes ----------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- -TotEng = 737.0308 KinEng = 973.8306 Temp = 449.5872 -PotEng = -236.7999 E_bond = 0.0000 E_angle = 0.3094 -E_dihed = 0.0001 E_impro = 0.0000 E_vdwl = -192.9285 -E_coul = 19402.7702 E_long = -19446.9511 Press = 2835.8188 -Volume = 19438.0383 -SHAKE stats (type/ave/delta) on step 5000 - 2 1.09001 8.28191e-07 - 4 0.94501 0 - 5 1.00001 5.40714e-06 - 6 109.47 0.000464832 ----------------- Step 5000 ----- CPU = 15.5618 (sec) ---------------- -TotEng = -3354.0459 KinEng = 683.6080 Temp = 315.6004 -PotEng = -4037.6540 E_bond = 0.4799 E_angle = 0.9780 -E_dihed = 1.8376 E_impro = 0.0000 E_vdwl = 766.7181 -E_coul = 14841.7016 E_long = -19649.3692 Press = 9.7323 -Volume = 10704.4524 -SHAKE stats (type/ave/delta) on step 10000 - 2 1.09008 1.00811e-06 - 4 0.945072 0 - 5 1.00008 5.35231e-06 - 6 109.47 0.000475573 ----------------- Step 10000 ----- CPU = 32.3979 (sec) ---------------- -TotEng = -3362.8232 KinEng = 659.6212 Temp = 304.5265 -PotEng = -4022.4444 E_bond = 0.3631 E_angle = 3.0795 -E_dihed = 0.7941 E_impro = 0.0000 E_vdwl = 759.8344 -E_coul = 14864.4785 E_long = -19650.9941 Press = -297.7004 -Volume = 11001.9028 -SHAKE stats (type/ave/delta) on step 15000 - 2 1.09005 2.02188e-07 - 4 0.945043 0 - 5 1.00005 3.72393e-06 - 6 109.47 0.000357467 ----------------- Step 15000 ----- CPU = 49.5134 (sec) ---------------- -TotEng = -3344.4972 KinEng = 644.0539 Temp = 297.3395 -PotEng = -3988.5510 E_bond = 0.1152 E_angle = 5.4517 -E_dihed = 0.1351 E_impro = 0.0000 E_vdwl = 752.1006 -E_coul = 14903.2874 E_long = -19649.6410 Press = 104.9043 -Volume = 10717.3651 -SHAKE stats (type/ave/delta) on step 20000 - 2 1.09001 3.43197e-07 - 4 0.94501 0 - 5 1.00001 5.12419e-06 - 6 109.47 0.000411278 ----------------- Step 20000 ----- CPU = 67.1059 (sec) ---------------- -TotEng = -3309.9311 KinEng = 634.0117 Temp = 292.7034 -PotEng = -3943.9428 E_bond = 0.6549 E_angle = 1.2339 -E_dihed = 1.4649 E_impro = 0.0000 E_vdwl = 766.6046 -E_coul = 14936.4086 E_long = -19650.3097 Press = 214.5901 -Volume = 11091.3747 -SHAKE stats (type/ave/delta) on step 25000 - 2 1.09004 9.44767e-07 - 4 0.945034 0 - 5 1.00004 7.71601e-06 - 6 109.47 0.000758835 ----------------- Step 25000 ----- CPU = 84.7998 (sec) ---------------- -TotEng = -3338.0595 KinEng = 640.1397 Temp = 295.5325 -PotEng = -3978.1992 E_bond = 0.0661 E_angle = 3.7442 -E_dihed = 0.8700 E_impro = 0.0000 E_vdwl = 775.9187 -E_coul = 14890.8203 E_long = -19649.6185 Press = 423.7909 -Volume = 10944.7617 -SHAKE stats (type/ave/delta) on step 30000 - 2 1.09007 4.21852e-07 - 4 0.945056 0 - 5 1.00006 9.44963e-06 - 6 109.47 0.000665256 ----------------- Step 30000 ----- CPU = 102.3755 (sec) ---------------- -TotEng = -3391.5598 KinEng = 616.2131 Temp = 284.4863 -PotEng = -4007.7729 E_bond = 0.3056 E_angle = 2.1883 -E_dihed = 0.7246 E_impro = 0.0000 E_vdwl = 754.9919 -E_coul = 14885.3389 E_long = -19651.3222 Press = -662.2072 -Volume = 11061.7817 -SHAKE stats (type/ave/delta) on step 35000 - 2 1.08996 3.26781e-07 - 4 0.944964 0 - 5 0.999963 3.9358e-06 - 6 109.47 0.000373719 ----------------- Step 35000 ----- CPU = 120.4026 (sec) ---------------- -TotEng = -3358.6341 KinEng = 631.8835 Temp = 291.7208 -PotEng = -3990.5175 E_bond = 0.2743 E_angle = 4.7829 -E_dihed = 0.9861 E_impro = 0.0000 E_vdwl = 789.7555 -E_coul = 14864.3189 E_long = -19650.6352 Press = 41.6126 -Volume = 11256.4284 -SHAKE stats (type/ave/delta) on step 40000 - 2 1.08994 1.46769e-07 - 4 0.944945 0 - 5 0.999942 7.93499e-06 - 6 109.47 0.0007454 ----------------- Step 40000 ----- CPU = 138.0731 (sec) ---------------- -TotEng = -3351.1067 KinEng = 639.0888 Temp = 295.0473 -PotEng = -3990.1954 E_bond = 0.3839 E_angle = 1.7442 -E_dihed = 0.0891 E_impro = 0.0000 E_vdwl = 725.4727 -E_coul = 14934.0757 E_long = -19651.9610 Press = -526.9546 -Volume = 10908.5939 -SHAKE stats (type/ave/delta) on step 45000 - 2 1.09003 3.51262e-07 - 4 0.945027 0 - 5 1.00003 5.21681e-06 - 6 109.47 0.000455042 ----------------- Step 45000 ----- CPU = 155.1258 (sec) ---------------- -TotEng = -3311.0759 KinEng = 650.4957 Temp = 300.3135 -PotEng = -3961.5715 E_bond = 0.0533 E_angle = 2.2809 -E_dihed = 1.0644 E_impro = 0.0000 E_vdwl = 787.3174 -E_coul = 14898.9505 E_long = -19651.2380 Press = 780.4593 -Volume = 10928.0661 -SHAKE stats (type/ave/delta) on step 50000 - 2 1.09003 1.55424e-06 - 4 0.945026 0 - 5 1.00003 5.91747e-06 - 6 109.47 0.000496714 ----------------- Step 50000 ----- CPU = 172.8356 (sec) ---------------- -TotEng = -3405.5296 KinEng = 605.1197 Temp = 279.3649 -PotEng = -4010.6493 E_bond = 0.1066 E_angle = 3.1506 -E_dihed = 0.8105 E_impro = 0.0000 E_vdwl = 713.9830 -E_coul = 14920.1399 E_long = -19648.8399 Press = -986.0807 -Volume = 10836.7154 -SHAKE stats (type/ave/delta) on step 55000 - 2 1.08984 2.70595e-07 - 4 0.944865 0 - 5 0.999858 4.88512e-06 - 6 109.47 0.000381783 ----------------- Step 55000 ----- CPU = 190.9093 (sec) ---------------- -TotEng = -3335.7217 KinEng = 661.9364 Temp = 305.5954 -PotEng = -3997.6581 E_bond = 0.0220 E_angle = 4.3308 -E_dihed = 0.9005 E_impro = 0.0000 E_vdwl = 779.9565 -E_coul = 14868.1627 E_long = -19651.0306 Press = 413.5567 -Volume = 10844.9303 -SHAKE stats (type/ave/delta) on step 60000 - 2 1.08999 5.97122e-07 - 4 0.944996 0 - 5 0.999997 6.03831e-06 - 6 109.47 0.000686328 ----------------- Step 60000 ----- CPU = 208.1025 (sec) ---------------- -TotEng = -3327.0969 KinEng = 660.0552 Temp = 304.7269 -PotEng = -3987.1521 E_bond = 0.8225 E_angle = 5.6257 -E_dihed = 0.5016 E_impro = 0.0000 E_vdwl = 740.6608 -E_coul = 14912.5846 E_long = -19647.3472 Press = -473.2737 -Volume = 11096.9871 -SHAKE stats (type/ave/delta) on step 65000 - 2 1.09007 8.25332e-07 - 4 0.94506 0 - 5 1.00006 7.0045e-06 - 6 109.47 0.000583107 ----------------- Step 65000 ----- CPU = 224.9658 (sec) ---------------- -TotEng = -3408.2167 KinEng = 612.6880 Temp = 282.8589 -PotEng = -4020.9047 E_bond = 0.8594 E_angle = 6.5944 -E_dihed = 1.6574 E_impro = 0.0000 E_vdwl = 768.4024 -E_coul = 14852.1041 E_long = -19650.5225 Press = -188.4155 -Volume = 10978.7646 -SHAKE stats (type/ave/delta) on step 70000 - 2 1.09009 8.5687e-07 - 4 0.945078 0 - 5 1.00008 7.76019e-06 - 6 109.47 0.000550077 ----------------- Step 70000 ----- CPU = 242.1117 (sec) ---------------- -TotEng = -3390.7158 KinEng = 668.6482 Temp = 308.6940 -PotEng = -4059.3640 E_bond = 2.0285 E_angle = 3.5723 -E_dihed = 0.1116 E_impro = 0.0000 E_vdwl = 824.1538 -E_coul = 14760.0387 E_long = -19649.2689 Press = 638.7814 -Volume = 10909.0596 -SHAKE stats (type/ave/delta) on step 75000 - 2 1.08992 3.92282e-06 - 4 0.944932 0 - 5 0.999928 9.85224e-06 - 6 109.47 0.000806091 ----------------- Step 75000 ----- CPU = 259.2603 (sec) ---------------- -TotEng = -3326.3563 KinEng = 660.6461 Temp = 304.9996 -PotEng = -3987.0023 E_bond = 0.4199 E_angle = 4.3101 -E_dihed = 0.9664 E_impro = 0.0000 E_vdwl = 709.1912 -E_coul = 14943.2447 E_long = -19645.1346 Press = -1045.4865 -Volume = 11010.7935 -SHAKE stats (type/ave/delta) on step 80000 - 2 1.08989 1.41585e-06 - 4 0.944904 0 - 5 0.9999 7.51051e-06 - 6 109.47 0.000612755 ----------------- Step 80000 ----- CPU = 276.4703 (sec) ---------------- -TotEng = -3309.1676 KinEng = 659.4792 Temp = 304.4609 -PotEng = -3968.6468 E_bond = 2.0108 E_angle = 5.7642 -E_dihed = 0.3411 E_impro = 0.0000 E_vdwl = 777.5091 -E_coul = 14895.8826 E_long = -19650.1546 Press = 242.6489 -Volume = 11001.1983 -SHAKE stats (type/ave/delta) on step 85000 - 2 1.08996 2.96327e-06 - 4 0.944961 0 - 5 0.99996 8.41247e-06 - 6 109.47 0.000701393 ----------------- Step 85000 ----- CPU = 293.6905 (sec) ---------------- -TotEng = -3384.0361 KinEng = 618.2097 Temp = 285.4081 -PotEng = -4002.2458 E_bond = 1.3690 E_angle = 5.1838 -E_dihed = 0.4598 E_impro = 0.0000 E_vdwl = 747.0303 -E_coul = 14893.7266 E_long = -19650.0153 Press = -353.8847 -Volume = 10934.6493 -SHAKE stats (type/ave/delta) on step 90000 - 2 1.09002 1.24769e-06 - 4 0.945015 0 - 5 1.00002 6.08765e-06 - 6 109.47 0.000520392 ----------------- Step 90000 ----- CPU = 310.5981 (sec) ---------------- -TotEng = -3382.1917 KinEng = 651.2562 Temp = 300.6646 -PotEng = -4033.4479 E_bond = 0.6709 E_angle = 6.8962 -E_dihed = 0.1998 E_impro = 0.0000 E_vdwl = 780.5830 -E_coul = 14827.2431 E_long = -19649.0409 Press = 16.2704 -Volume = 11043.7827 -SHAKE stats (type/ave/delta) on step 95000 - 2 1.08994 7.76933e-07 - 4 0.944947 0 - 5 0.999945 5.97197e-06 - 6 109.47 0.000487747 ----------------- Step 95000 ----- CPU = 327.5650 (sec) ---------------- -TotEng = -3354.6839 KinEng = 629.3995 Temp = 290.5741 -PotEng = -3984.0834 E_bond = 1.5087 E_angle = 4.0078 -E_dihed = 1.3620 E_impro = 0.0000 E_vdwl = 771.4224 -E_coul = 14887.2213 E_long = -19649.6055 Press = 43.3436 -Volume = 10885.3772 -SHAKE stats (type/ave/delta) on step 100000 - 2 1.08993 2.38655e-06 - 4 0.944939 0 - 5 0.999936 8.40877e-06 - 6 109.47 0.000774383 ----------------- Step 100000 ----- CPU = 344.4656 (sec) ---------------- -TotEng = -3368.4117 KinEng = 634.6483 Temp = 292.9973 -PotEng = -4003.0599 E_bond = 3.5802 E_angle = 4.0412 -E_dihed = 1.5829 E_impro = 0.0000 E_vdwl = 808.6192 -E_coul = 14826.3345 E_long = -19647.2178 Press = 1077.8095 -Volume = 10993.9730 -SHAKE stats (type/ave/delta) on step 105000 - 2 1.08989 1.07731e-06 - 4 0.944904 0 - 5 0.999899 3.53588e-06 - 6 109.47 0.000363903 ----------------- Step 105000 ----- CPU = 361.5267 (sec) ---------------- -TotEng = -3347.7531 KinEng = 645.0285 Temp = 297.7895 -PotEng = -3992.7815 E_bond = 0.1983 E_angle = 2.0272 -E_dihed = 1.4923 E_impro = 0.0000 E_vdwl = 762.4437 -E_coul = 14890.3386 E_long = -19649.2816 Press = -61.7665 -Volume = 11123.6463 -SHAKE stats (type/ave/delta) on step 110000 - 2 1.08991 6.82986e-07 - 4 0.944919 0 - 5 0.999915 3.9066e-06 - 6 109.47 0.00040522 ----------------- Step 110000 ----- CPU = 378.3727 (sec) ---------------- -TotEng = -3316.4516 KinEng = 648.9796 Temp = 299.6136 -PotEng = -3965.4312 E_bond = 0.3206 E_angle = 3.0437 -E_dihed = 0.7646 E_impro = 0.0000 E_vdwl = 783.9336 -E_coul = 14897.9694 E_long = -19651.4631 Press = 383.9889 -Volume = 11111.1625 -SHAKE stats (type/ave/delta) on step 115000 - 2 1.09002 2.02903e-06 - 4 0.945013 0 - 5 1.00001 6.82439e-06 - 6 109.47 0.000650583 ----------------- Step 115000 ----- CPU = 395.5907 (sec) ---------------- -TotEng = -3293.3012 KinEng = 690.5597 Temp = 318.8098 -PotEng = -3983.8610 E_bond = 0.1719 E_angle = 5.9061 -E_dihed = 0.0690 E_impro = 0.0000 E_vdwl = 764.2629 -E_coul = 14896.0334 E_long = -19650.3043 Press = 381.4598 -Volume = 10797.4638 -SHAKE stats (type/ave/delta) on step 120000 - 2 1.09004 6.77706e-07 - 4 0.945036 0 - 5 1.00004 4.74544e-06 - 6 109.47 0.000427904 ----------------- Step 120000 ----- CPU = 412.7091 (sec) ---------------- -TotEng = -3369.6446 KinEng = 651.4555 Temp = 300.7566 -PotEng = -4021.1001 E_bond = 1.6510 E_angle = 5.3099 -E_dihed = 0.6253 E_impro = 0.0000 E_vdwl = 751.0759 -E_coul = 14870.9262 E_long = -19650.6884 Press = -428.2295 -Volume = 11043.9712 -SHAKE stats (type/ave/delta) on step 125000 - 2 1.09 3.83817e-06 - 4 0.945 0 - 5 1 6.45836e-06 - 6 109.47 0.000698506 ----------------- Step 125000 ----- CPU = 430.1702 (sec) ---------------- -TotEng = -3301.3982 KinEng = 646.4921 Temp = 298.4652 -PotEng = -3947.8903 E_bond = 0.6267 E_angle = 6.0742 -E_dihed = 0.4229 E_impro = 0.0000 E_vdwl = 714.0721 -E_coul = 14982.2247 E_long = -19651.3109 Press = -490.0232 -Volume = 10941.1052 -SHAKE stats (type/ave/delta) on step 130000 - 2 1.09006 1.6549e-06 - 4 0.945053 0 - 5 1.00006 6.21817e-06 - 6 109.47 0.000533381 ----------------- Step 130000 ----- CPU = 447.5307 (sec) ---------------- -TotEng = -3420.6850 KinEng = 599.3010 Temp = 276.6785 -PotEng = -4019.9860 E_bond = 2.2410 E_angle = 3.3364 -E_dihed = 0.4715 E_impro = 0.0000 E_vdwl = 735.6483 -E_coul = 14887.0377 E_long = -19648.7210 Press = -741.5765 -Volume = 10837.9588 -SHAKE stats (type/ave/delta) on step 135000 - 2 1.08991 3.15978e-06 - 4 0.944916 0 - 5 0.999915 9.78139e-06 - 6 109.47 0.000801012 ----------------- Step 135000 ----- CPU = 464.9882 (sec) ---------------- -TotEng = -3392.1878 KinEng = 641.7313 Temp = 296.2673 -PotEng = -4033.9192 E_bond = 1.4786 E_angle = 4.7596 -E_dihed = 0.1500 E_impro = 0.0000 E_vdwl = 807.6927 -E_coul = 14800.7139 E_long = -19648.7140 Press = 980.1387 -Volume = 10767.9524 -SHAKE stats (type/ave/delta) on step 140000 - 2 1.08994 1.74402e-07 - 4 0.944949 0 - 5 0.999947 4.43585e-06 - 6 109.47 0.000406818 ----------------- Step 140000 ----- CPU = 482.5554 (sec) ---------------- -TotEng = -3273.9320 KinEng = 662.9852 Temp = 306.0795 -PotEng = -3936.9172 E_bond = 0.8083 E_angle = 3.9908 -E_dihed = 0.2723 E_impro = 0.0000 E_vdwl = 713.2497 -E_coul = 14994.4545 E_long = -19649.6927 Press = -830.5314 -Volume = 11001.1616 -SHAKE stats (type/ave/delta) on step 145000 - 2 1.09002 2.43032e-06 - 4 0.945017 0 - 5 1.00002 8.24299e-06 - 6 109.47 0.000529566 ----------------- Step 145000 ----- CPU = 500.1712 (sec) ---------------- -TotEng = -3340.6528 KinEng = 659.9184 Temp = 304.6637 -PotEng = -4000.5713 E_bond = 2.4279 E_angle = 3.3008 -E_dihed = 0.2371 E_impro = 0.0000 E_vdwl = 729.5639 -E_coul = 14913.5256 E_long = -19649.6266 Press = -1026.7070 -Volume = 10960.0590 -SHAKE stats (type/ave/delta) on step 150000 - 2 1.0899 4.57602e-08 - 4 0.944911 0 - 5 0.999907 4.07138e-06 - 6 109.47 0.000325138 ----------------- Step 150000 ----- CPU = 517.9295 (sec) ---------------- -TotEng = -3341.6702 KinEng = 657.1387 Temp = 303.3804 -PotEng = -3998.8089 E_bond = 0.7359 E_angle = 1.7851 -E_dihed = 1.3124 E_impro = 0.0000 E_vdwl = 777.8366 -E_coul = 14870.1765 E_long = -19650.6554 Press = 412.0281 -Volume = 10688.6866 -SHAKE stats (type/ave/delta) on step 155000 - 2 1.09007 4.01621e-06 - 4 0.945063 0 - 5 1.00007 9.4019e-06 - 6 109.47 0.000988707 ----------------- Step 155000 ----- CPU = 535.3409 (sec) ---------------- -TotEng = -3268.1824 KinEng = 685.9467 Temp = 316.6801 -PotEng = -3954.1291 E_bond = 0.1634 E_angle = 4.2250 -E_dihed = 0.5435 E_impro = 0.0000 E_vdwl = 804.9119 -E_coul = 14885.2183 E_long = -19649.1912 Press = 1106.1563 -Volume = 10881.4114 -SHAKE stats (type/ave/delta) on step 160000 - 2 1.08999 2.40679e-07 - 4 0.944989 1.66533e-15 - 5 0.999989 3.64342e-06 - 6 109.47 0.000393227 ----------------- Step 160000 ----- CPU = 552.3729 (sec) ---------------- -TotEng = -3344.2221 KinEng = 649.9582 Temp = 300.0654 -PotEng = -3994.1803 E_bond = 0.1200 E_angle = 2.9921 -E_dihed = 0.7391 E_impro = 0.0000 E_vdwl = 732.8519 -E_coul = 14919.1011 E_long = -19649.9845 Press = -1094.8825 -Volume = 11217.2060 -SHAKE stats (type/ave/delta) on step 165000 - 2 1.08996 3.09856e-07 - 4 0.944963 0 - 5 0.999962 4.81445e-06 - 6 109.47 0.000430668 ----------------- Step 165000 ----- CPU = 569.7709 (sec) ---------------- -TotEng = -3372.7946 KinEng = 634.9163 Temp = 293.1210 -PotEng = -4007.7109 E_bond = 0.0183 E_angle = 2.5214 -E_dihed = 0.2068 E_impro = 0.0000 E_vdwl = 795.1565 -E_coul = 14844.9702 E_long = -19650.5841 Press = 772.6463 -Volume = 10815.0042 -SHAKE stats (type/ave/delta) on step 170000 - 2 1.09014 8.41431e-06 - 4 0.945123 0 - 5 1.00013 1.75283e-05 - 6 109.47 0.00194594 ----------------- Step 170000 ----- CPU = 587.2414 (sec) ---------------- -TotEng = -3293.0110 KinEng = 674.3151 Temp = 311.3102 -PotEng = -3967.3261 E_bond = 1.1090 E_angle = 1.5340 -E_dihed = 0.0839 E_impro = 0.0000 E_vdwl = 755.1740 -E_coul = 14924.5198 E_long = -19649.7467 Press = -12.4336 -Volume = 11042.2954 -SHAKE stats (type/ave/delta) on step 175000 - 2 1.09005 2.8015e-07 - 4 0.945044 0 - 5 1.00005 4.1323e-06 - 6 109.47 0.00037117 ----------------- Step 175000 ----- CPU = 604.4812 (sec) ---------------- -TotEng = -3354.9597 KinEng = 658.8993 Temp = 304.1932 -PotEng = -4013.8590 E_bond = 0.0548 E_angle = 4.1504 -E_dihed = 1.7996 E_impro = 0.0000 E_vdwl = 778.6539 -E_coul = 14850.5151 E_long = -19649.0328 Press = 85.1879 -Volume = 10887.5972 -SHAKE stats (type/ave/delta) on step 180000 - 2 1.0899 3.43169e-07 - 4 0.944911 0 - 5 0.999907 4.10871e-06 - 6 109.47 0.00039223 ----------------- Step 180000 ----- CPU = 621.8033 (sec) ---------------- -TotEng = -3388.2749 KinEng = 627.9050 Temp = 289.8841 -PotEng = -4016.1799 E_bond = 0.1967 E_angle = 4.0101 -E_dihed = 0.2173 E_impro = 0.0000 E_vdwl = 826.4748 -E_coul = 14803.9250 E_long = -19651.0038 Press = 732.6438 -Volume = 11096.3903 -SHAKE stats (type/ave/delta) on step 185000 - 2 1.08995 1.11857e-06 - 4 0.944959 0 - 5 0.999957 7.67936e-06 - 6 109.47 0.00074596 ----------------- Step 185000 ----- CPU = 638.7620 (sec) ---------------- -TotEng = -3303.4276 KinEng = 689.2313 Temp = 318.1965 -PotEng = -3992.6589 E_bond = 0.0279 E_angle = 4.4099 -E_dihed = 0.1738 E_impro = 0.0000 E_vdwl = 768.3534 -E_coul = 14883.1164 E_long = -19648.7403 Press = 421.9794 -Volume = 10698.9744 -SHAKE stats (type/ave/delta) on step 190000 - 2 1.08998 2.00377e-07 - 4 0.944979 0 - 5 0.999979 5.65583e-06 - 6 109.47 0.000413439 ----------------- Step 190000 ----- CPU = 655.9059 (sec) ---------------- -TotEng = -3395.0549 KinEng = 655.7597 Temp = 302.7437 -PotEng = -4050.8145 E_bond = 0.3446 E_angle = 0.9518 -E_dihed = 1.1669 E_impro = 0.0000 E_vdwl = 757.1329 -E_coul = 14840.5175 E_long = -19650.9282 Press = -394.6404 -Volume = 10945.8486 -SHAKE stats (type/ave/delta) on step 195000 - 2 1.08988 1.81693e-07 - 4 0.944896 0 - 5 0.999891 4.43252e-06 - 6 109.47 0.000479856 ----------------- Step 195000 ----- CPU = 673.2620 (sec) ---------------- -TotEng = -3293.3679 KinEng = 648.5055 Temp = 299.3947 -PotEng = -3941.8734 E_bond = 0.0128 E_angle = 3.4588 -E_dihed = 0.2560 E_impro = 0.0000 E_vdwl = 757.1539 -E_coul = 14946.9551 E_long = -19649.7102 Press = 229.8832 -Volume = 11079.8726 -SHAKE stats (type/ave/delta) on step 200000 - 2 1.08993 1.66399e-06 - 4 0.944939 0 - 5 0.999936 1.72712e-05 - 6 109.47 0.00141545 ----------------- Step 200000 ----- CPU = 690.6214 (sec) ---------------- -TotEng = -3307.7067 KinEng = 675.3858 Temp = 311.8045 -PotEng = -3983.0924 E_bond = 0.7590 E_angle = 3.1780 -E_dihed = 1.1897 E_impro = 0.0000 E_vdwl = 736.7625 -E_coul = 14925.2654 E_long = -19650.2470 Press = -824.5920 -Volume = 11244.9094 -SHAKE stats (type/ave/delta) on step 205000 - 2 1.0899 1.73113e-07 - 4 0.944912 0 - 5 0.999909 4.50848e-06 - 6 109.47 0.000407986 ----------------- Step 205000 ----- CPU = 708.0516 (sec) ---------------- -TotEng = -3365.3500 KinEng = 642.9188 Temp = 296.8155 -PotEng = -4008.2687 E_bond = 0.3066 E_angle = 3.2040 -E_dihed = 1.5316 E_impro = 0.0000 E_vdwl = 729.2433 -E_coul = 14907.7453 E_long = -19650.2995 Press = -1006.1199 -Volume = 11051.4361 -SHAKE stats (type/ave/delta) on step 210000 - 2 1.09011 1.03048e-06 - 4 0.945095 0 - 5 1.0001 5.9152e-06 - 6 109.47 0.000527031 ----------------- Step 210000 ----- CPU = 725.2896 (sec) ---------------- -TotEng = -3356.7102 KinEng = 623.0210 Temp = 287.6293 -PotEng = -3979.7312 E_bond = 1.1008 E_angle = 3.0091 -E_dihed = 1.8701 E_impro = 0.0000 E_vdwl = 789.1019 -E_coul = 14872.4863 E_long = -19647.2994 Press = 42.8426 -Volume = 11288.2512 -SHAKE stats (type/ave/delta) on step 215000 - 2 1.08997 7.37669e-07 - 4 0.944973 0 - 5 0.999972 6.22719e-06 - 6 109.47 0.00057019 ----------------- Step 215000 ----- CPU = 742.7114 (sec) ---------------- -TotEng = -3373.5417 KinEng = 630.8001 Temp = 291.2207 -PotEng = -4004.3418 E_bond = 1.2056 E_angle = 2.8841 -E_dihed = 0.2994 E_impro = 0.0000 E_vdwl = 780.6936 -E_coul = 14859.8421 E_long = -19649.2666 Press = 97.5072 -Volume = 10874.8490 -SHAKE stats (type/ave/delta) on step 220000 - 2 1.09001 1.13377e-06 - 4 0.945005 0 - 5 1.00001 4.91932e-06 - 6 109.47 0.000467838 ----------------- Step 220000 ----- CPU = 760.2092 (sec) ---------------- -TotEng = -3294.0388 KinEng = 633.5485 Temp = 292.4895 -PotEng = -3927.5872 E_bond = 0.8088 E_angle = 3.2398 -E_dihed = 1.1405 E_impro = 0.0000 E_vdwl = 756.2711 -E_coul = 14961.1384 E_long = -19650.1858 Press = 491.8207 -Volume = 10920.5141 -SHAKE stats (type/ave/delta) on step 225000 - 2 1.09006 8.37672e-07 - 4 0.945049 0 - 5 1.00005 7.41365e-06 - 6 109.47 0.000525007 ----------------- Step 225000 ----- CPU = 777.9930 (sec) ---------------- -TotEng = -3323.9482 KinEng = 659.5207 Temp = 304.4801 -PotEng = -3983.4689 E_bond = 1.0264 E_angle = 3.1200 -E_dihed = 0.0867 E_impro = 0.0000 E_vdwl = 769.4208 -E_coul = 14891.8960 E_long = -19649.0188 Press = 287.4650 -Volume = 10942.1884 -SHAKE stats (type/ave/delta) on step 230000 - 2 1.08994 2.92846e-06 - 4 0.944949 0 - 5 0.999949 6.90733e-06 - 6 109.47 0.000672505 ----------------- Step 230000 ----- CPU = 795.0958 (sec) ---------------- -TotEng = -3386.2074 KinEng = 632.9638 Temp = 292.2196 -PotEng = -4019.1712 E_bond = 0.5513 E_angle = 3.2446 -E_dihed = 0.7565 E_impro = 0.0000 E_vdwl = 755.4762 -E_coul = 14869.4456 E_long = -19648.6455 Press = -401.1553 -Volume = 10881.5598 -SHAKE stats (type/ave/delta) on step 235000 - 2 1.09005 8.74549e-07 - 4 0.945039 0 - 5 1.00004 4.94114e-06 - 6 109.47 0.000437547 ----------------- Step 235000 ----- CPU = 812.4488 (sec) ---------------- -TotEng = -3325.2761 KinEng = 660.6420 Temp = 304.9978 -PotEng = -3985.9182 E_bond = 0.9090 E_angle = 5.4092 -E_dihed = 0.2258 E_impro = 0.0000 E_vdwl = 796.4323 -E_coul = 14860.0439 E_long = -19648.9384 Press = 528.8893 -Volume = 11130.2898 -SHAKE stats (type/ave/delta) on step 240000 - 2 1.08995 9.41274e-07 - 4 0.944956 0 - 5 0.999954 4.07025e-06 - 6 109.47 0.000443571 ----------------- Step 240000 ----- CPU = 829.7391 (sec) ---------------- -TotEng = -3389.8405 KinEng = 604.2296 Temp = 278.9539 -PotEng = -3994.0701 E_bond = 0.1129 E_angle = 2.9940 -E_dihed = 0.5267 E_impro = 0.0000 E_vdwl = 758.6451 -E_coul = 14892.3272 E_long = -19648.6759 Press = -112.5666 -Volume = 10888.7557 -SHAKE stats (type/ave/delta) on step 245000 - 2 1.08996 7.21929e-07 - 4 0.944965 0 - 5 0.999964 9.01051e-06 - 6 109.47 0.0010099 ----------------- Step 245000 ----- CPU = 847.0148 (sec) ---------------- -TotEng = -3356.6324 KinEng = 649.4467 Temp = 299.8292 -PotEng = -4006.0791 E_bond = 0.3144 E_angle = 3.5791 -E_dihed = 1.1641 E_impro = 0.0000 E_vdwl = 747.2695 -E_coul = 14891.0073 E_long = -19649.4134 Press = -568.8098 -Volume = 11074.3666 -SHAKE stats (type/ave/delta) on step 250000 - 2 1.08997 9.29215e-07 - 4 0.944974 0 - 5 0.999973 4.8169e-06 - 6 109.47 0.000437315 ----------------- Step 250000 ----- CPU = 863.9602 (sec) ---------------- -TotEng = -3371.0686 KinEng = 655.6766 Temp = 302.7054 -PotEng = -4026.7451 E_bond = 0.6724 E_angle = 0.9161 -E_dihed = 0.2479 E_impro = 0.0000 E_vdwl = 808.3090 -E_coul = 14813.4853 E_long = -19650.3758 Press = 1081.5254 -Volume = 10656.4564 -Loop time of 863.96 on 6 procs for 250000 steps with 1090 atoms - -Pair time (%) = 425.035 (49.1962) -Bond time (%) = 1.40139 (0.162205) -Kspce time (%) = 139.118 (16.1024) -Neigh time (%) = 68.1138 (7.8839) -Comm time (%) = 73.6823 (8.52844) -Outpt time (%) = 0.00301099 (0.00034851) -Other time (%) = 156.606 (18.1265) - -Nlocal: 181.667 ave 198 max 165 min -Histogram: 1 1 0 1 0 0 1 0 1 1 -Nghost: 4980.33 ave 5018 max 4934 min -Histogram: 1 0 0 1 0 0 3 0 0 1 -Neighs: 67120.2 ave 77161 max 60922 min -Histogram: 2 0 1 0 1 1 0 0 0 1 - -Total # of neighbors = 402721 -Ave neighs/atom = 369.469 -Ave special neighs/atom = 2.05872 -Neighbor list builds = 20601 -Dangerous builds = 3238 -reset_timestep 0 - - -variable lambda equal ramp(0.0,1.0) -variable minusl equal 1.0-v_lambda -variable q1 equal 0.145*v_lambda-0.180*(1.0-v_lambda) -variable q2 equal -0.180*(1.0-v_lambda) -variable q3 equal 0.060*(1.0-v_lambda) -variable q4 equal 0.040*v_lambda+0.060*(1.0-v_lambda) -variable q5 equal -0.683*v_lambda -variable q6 equal 0.418*v_lambda - -fix fADAPT all adapt/fep 125000 pair lj/cut/coul/long/soft lambda 2*3 7*8 v_minusl pair lj/cut/coul/long/soft lambda 3 4 v_minusl pair lj/cut/coul/long/soft lambda 4 6 v_lambda pair lj/cut/coul/long/soft lambda 5*6 7*8 v_lambda atom charge 1 v_q1 atom charge 2 v_q2 atom charge 3 v_q3 atom charge 4 v_q4 atom charge 5 v_q5 atom charge 6 v_q6 after yes - -variable dlambda equal 0.05 -variable minusdl equal -0.05 -variable dq1 equal 0.145*v_dlambda+0.180*v_dlambda -variable dq2 equal 0.180*v_dlambda -variable dq3 equal -0.060*v_dlambda -variable dq4 equal 0.040*v_dlambda-0.060*v_dlambda -variable dq5 equal -0.683*v_dlambda -variable dq6 equal 0.418*v_dlambda - -compute cFEP all fep ${temp} pair lj/cut/coul/long/soft lambda 2*3 7*8 v_minusdl pair lj/cut/coul/long/soft lambda 3 4 v_minusdl pair lj/cut/coul/long/soft lambda 4 6 v_dlambda pair lj/cut/coul/long/soft lambda 5*6 7*8 v_dlambda atom charge 1 v_dq1 atom charge 2 v_dq2 atom charge 3 v_dq3 atom charge 4 v_dq4 atom charge 5 v_dq5 atom charge 6 v_dq6 -compute cFEP all fep 300 pair lj/cut/coul/long/soft lambda 2*3 7*8 v_minusdl pair lj/cut/coul/long/soft lambda 3 4 v_minusdl pair lj/cut/coul/long/soft lambda 4 6 v_dlambda pair lj/cut/coul/long/soft lambda 5*6 7*8 v_dlambda atom charge 1 v_dq1 atom charge 2 v_dq2 atom charge 3 v_dq3 atom charge 4 v_dq4 atom charge 5 v_dq5 atom charge 6 v_dq6 - -fix fFEP all ave/time 25 4000 125000 c_cFEP[1] c_cFEP[2] file fep01.lmp - -# compute cRDF all rdf 100 1 1 -# fix fRDF all ave/time 20 100 ${nsteps} c_cRDF file rdf.lammps mode vector - -compute cMSD all msd -fix fMSD all ave/time 1 1 ${ndump} c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps -fix fMSD all ave/time 1 1 25000 c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps - -dump dCONF all custom ${ndump} dump.lammpstrj id mol type element x y z ix iy iz -dump dCONF all custom 25000 dump.lammpstrj id mol type element x y z ix iy iz -dump_modify dCONF element C C H H O H H O - -# restart ${nrestart} restart.*.lmp - -run ${nsteps} -run 2500000 -PPPM initialization ... - G vector (1/distance) = 0.26831 - grid = 12 12 12 - stencil order = 5 - estimated absolute RMS force accuracy = 0.0252954 - estimated relative force accuracy = 7.61763e-05 - using double precision FFTs - 3d grid and FFT values/proc = 2717 288 -FEP settings ... - temperature = 300.000000 - tail no - lj/cut/coul/long/soft lambda 2-3 7-8 - lj/cut/coul/long/soft lambda 3-3 4-4 - lj/cut/coul/long/soft lambda 4-4 6-6 - lj/cut/coul/long/soft lambda 5-6 7-8 - 1-1 charge - 2-2 charge - 3-3 charge - 4-4 charge - 5-5 charge - 6-6 charge -SHAKE stats (type/ave/delta) on step 0 - 2 1.08997 9.29215e-07 - 4 0.944974 0 - 5 0.999973 4.8169e-06 - 6 109.47 0.000437315 -Memory usage per processor = 10.4991 Mbytes ----------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- -TotEng = -3371.0135 KinEng = 655.6766 Temp = 302.7054 -PotEng = -4026.6900 E_bond = 0.6724 E_angle = 0.9161 -E_dihed = 0.2479 E_impro = 0.0000 E_vdwl = 808.3090 -E_coul = 14675.3252 E_long = -19512.1606 Press = 1080.5991 -Volume = 10656.4564 -SHAKE stats (type/ave/delta) on step 5000 - 2 1.09 1.16691e-07 - 4 0.945002 0 - 5 1 4.05557e-06 - 6 109.47 0.000387944 ----------------- Step 5000 ----- CPU = 15.4922 (sec) ---------------- -TotEng = -3397.2891 KinEng = 620.6703 Temp = 286.5441 -PotEng = -4017.9594 E_bond = 0.3173 E_angle = 2.4182 -E_dihed = 0.5160 E_impro = 0.0000 E_vdwl = 785.9697 -E_coul = 14704.1222 E_long = -19511.3029 Press = 273.1344 -Volume = 10905.7013 -SHAKE stats (type/ave/delta) on step 10000 - 2 1.08994 1.64381e-06 - 4 0.94495 0 - 5 0.999949 1.06989e-05 - 6 109.47 0.000910004 ----------------- Step 10000 ----- CPU = 30.7965 (sec) ---------------- -TotEng = -3353.2012 KinEng = 647.0957 Temp = 298.7438 -PotEng = -4000.2969 E_bond = 0.0882 E_angle = 3.9950 -E_dihed = 0.2601 E_impro = 0.0000 E_vdwl = 711.6234 -E_coul = 14794.2911 E_long = -19510.5548 Press = -975.6212 -Volume = 10962.9108 -SHAKE stats (type/ave/delta) on step 15000 - 2 1.09008 1.86073e-06 - 4 0.945068 0 - 5 1.00007 8.89863e-06 - 6 109.47 0.000816047 ----------------- Step 15000 ----- CPU = 46.5743 (sec) ---------------- -TotEng = -3375.0022 KinEng = 634.7394 Temp = 293.0393 -PotEng = -4009.7416 E_bond = 0.1649 E_angle = 3.9474 -E_dihed = 0.5600 E_impro = 0.0000 E_vdwl = 770.5225 -E_coul = 14727.6263 E_long = -19512.5628 Press = -190.2936 -Volume = 11012.7669 -SHAKE stats (type/ave/delta) on step 20000 - 2 1.09004 3.16251e-06 - 4 0.945038 0 - 5 1.00004 1.08834e-05 - 6 109.47 0.000869397 ----------------- Step 20000 ----- CPU = 62.2314 (sec) ---------------- -TotEng = -3305.3239 KinEng = 637.3817 Temp = 294.2592 -PotEng = -3942.7057 E_bond = 0.9438 E_angle = 3.1662 -E_dihed = 1.2728 E_impro = 0.0000 E_vdwl = 746.2285 -E_coul = 14815.0488 E_long = -19509.3657 Press = -61.2623 -Volume = 10938.2476 -SHAKE stats (type/ave/delta) on step 25000 - 2 1.08998 1.75947e-06 - 4 0.944984 0 - 5 0.999983 1.04349e-05 - 6 109.47 0.00100037 ----------------- Step 25000 ----- CPU = 77.8304 (sec) ---------------- -TotEng = -3378.8569 KinEng = 637.2787 Temp = 294.2116 -PotEng = -4016.1356 E_bond = 1.2232 E_angle = 2.3117 -E_dihed = 1.0807 E_impro = 0.0000 E_vdwl = 776.1811 -E_coul = 14713.5032 E_long = -19510.4355 Press = -445.7392 -Volume = 11251.0246 -SHAKE stats (type/ave/delta) on step 30000 - 2 1.08997 1.00059e-06 - 4 0.944971 0 - 5 0.99997 6.25831e-06 - 6 109.47 0.000500862 ----------------- Step 30000 ----- CPU = 95.0376 (sec) ---------------- -TotEng = -3328.5389 KinEng = 635.0403 Temp = 293.1783 -PotEng = -3963.5792 E_bond = 0.1137 E_angle = 5.3151 -E_dihed = 0.7802 E_impro = 0.0000 E_vdwl = 770.6840 -E_coul = 14768.6674 E_long = -19509.1395 Press = -23.5172 -Volume = 11283.1327 -SHAKE stats (type/ave/delta) on step 35000 - 2 1.09005 6.61995e-07 - 4 0.945039 0 - 5 1.00004 4.25046e-06 - 6 109.47 0.000356489 ----------------- Step 35000 ----- CPU = 112.0709 (sec) ---------------- -TotEng = -3368.4411 KinEng = 649.6135 Temp = 299.9062 -PotEng = -4018.0546 E_bond = 1.1349 E_angle = 3.6812 -E_dihed = 0.1828 E_impro = 0.0000 E_vdwl = 787.3432 -E_coul = 14701.5667 E_long = -19511.9634 Press = 257.7123 -Volume = 10988.2184 -SHAKE stats (type/ave/delta) on step 40000 - 2 1.09001 3.49842e-06 - 4 0.945004 0 - 5 1.00001 1.45157e-05 - 6 109.47 0.000787296 ----------------- Step 40000 ----- CPU = 129.0809 (sec) ---------------- -TotEng = -3364.5836 KinEng = 658.3412 Temp = 303.9355 -PotEng = -4022.9247 E_bond = 0.5020 E_angle = 3.7303 -E_dihed = 1.4728 E_impro = 0.0000 E_vdwl = 778.2012 -E_coul = 14705.7570 E_long = -19512.5882 Press = 533.1673 -Volume = 10677.3422 -SHAKE stats (type/ave/delta) on step 45000 - 2 1.09002 1.30825e-06 - 4 0.94502 0 - 5 1.00002 6.40943e-06 - 6 109.47 0.00058672 ----------------- Step 45000 ----- CPU = 145.9834 (sec) ---------------- -TotEng = -3340.3859 KinEng = 652.0009 Temp = 301.0084 -PotEng = -3992.3869 E_bond = 1.2376 E_angle = 2.8734 -E_dihed = 0.1264 E_impro = 0.0000 E_vdwl = 754.6586 -E_coul = 14761.1078 E_long = -19512.3907 Press = -73.9869 -Volume = 10785.6085 -SHAKE stats (type/ave/delta) on step 50000 - 2 1.09001 8.84108e-07 - 4 0.945007 0 - 5 1.00001 6.02348e-06 - 6 109.47 0.000473291 ----------------- Step 50000 ----- CPU = 163.1848 (sec) ---------------- -TotEng = -3328.9077 KinEng = 655.4982 Temp = 302.6230 -PotEng = -3984.4059 E_bond = 0.9214 E_angle = 5.8033 -E_dihed = 0.1574 E_impro = 0.0000 E_vdwl = 819.8576 -E_coul = 14702.3622 E_long = -19513.5077 Press = 1438.4696 -Volume = 10885.5741 -SHAKE stats (type/ave/delta) on step 55000 - 2 1.08997 2.96419e-06 - 4 0.944975 0 - 5 0.999973 5.95482e-06 - 6 109.47 0.000621854 ----------------- Step 55000 ----- CPU = 180.4265 (sec) ---------------- -TotEng = -3378.2283 KinEng = 663.0962 Temp = 306.1308 -PotEng = -4041.3244 E_bond = 0.4524 E_angle = 0.8487 -E_dihed = 0.4312 E_impro = 0.0000 E_vdwl = 753.6032 -E_coul = 14715.6582 E_long = -19512.3180 Press = -530.5626 -Volume = 10851.4543 -SHAKE stats (type/ave/delta) on step 60000 - 2 1.0899 8.72362e-07 - 4 0.944911 0 - 5 0.999907 3.77517e-06 - 6 109.47 0.000384255 ----------------- Step 60000 ----- CPU = 197.6162 (sec) ---------------- -TotEng = -3383.4320 KinEng = 652.8343 Temp = 301.3932 -PotEng = -4036.2664 E_bond = 0.8477 E_angle = 4.2891 -E_dihed = 0.2475 E_impro = 0.0000 E_vdwl = 796.4487 -E_coul = 14674.7215 E_long = -19512.8208 Press = 249.3436 -Volume = 10968.1202 -SHAKE stats (type/ave/delta) on step 65000 - 2 1.08989 3.59017e-06 - 4 0.944904 0 - 5 0.999896 9.65934e-06 - 6 109.47 0.000982048 ----------------- Step 65000 ----- CPU = 215.0092 (sec) ---------------- -TotEng = -3371.3817 KinEng = 638.9704 Temp = 294.9927 -PotEng = -4010.3521 E_bond = 0.5107 E_angle = 2.9775 -E_dihed = 0.4888 E_impro = 0.0000 E_vdwl = 783.6030 -E_coul = 14712.0976 E_long = -19510.0297 Press = 176.2623 -Volume = 11031.5386 -SHAKE stats (type/ave/delta) on step 70000 - 2 1.08993 6.01376e-07 - 4 0.944935 0 - 5 0.999932 3.83762e-06 - 6 109.47 0.000456032 ----------------- Step 70000 ----- CPU = 232.2865 (sec) ---------------- -TotEng = -3431.4339 KinEng = 639.5764 Temp = 295.2724 -PotEng = -4071.0103 E_bond = 0.4670 E_angle = 4.7290 -E_dihed = 0.2452 E_impro = 0.0000 E_vdwl = 776.1376 -E_coul = 14660.0248 E_long = -19512.6139 Press = -210.5534 -Volume = 10912.7477 -SHAKE stats (type/ave/delta) on step 75000 - 2 1.08989 6.11709e-07 - 4 0.944901 0 - 5 0.999896 3.89425e-06 - 6 109.47 0.000438982 ----------------- Step 75000 ----- CPU = 249.1906 (sec) ---------------- -TotEng = -3400.8257 KinEng = 635.1926 Temp = 293.2486 -PotEng = -4036.0183 E_bond = 0.6852 E_angle = 4.4556 -E_dihed = 1.3601 E_impro = 0.0000 E_vdwl = 787.5797 -E_coul = 14682.8947 E_long = -19512.9936 Press = 97.7090 -Volume = 11096.5196 -SHAKE stats (type/ave/delta) on step 80000 - 2 1.09016 4.7194e-06 - 4 0.945139 0 - 5 1.00015 8.41451e-06 - 6 109.47 0.000796936 ----------------- Step 80000 ----- CPU = 266.1977 (sec) ---------------- -TotEng = -3353.2894 KinEng = 646.5855 Temp = 298.5083 -PotEng = -3999.8748 E_bond = 1.9573 E_angle = 4.2704 -E_dihed = 1.2505 E_impro = 0.0000 E_vdwl = 720.1205 -E_coul = 14783.4796 E_long = -19510.9531 Press = -932.9852 -Volume = 10962.8642 -SHAKE stats (type/ave/delta) on step 85000 - 2 1.08993 6.70224e-07 - 4 0.944942 0 - 5 0.999939 5.56685e-06 - 6 109.47 0.00040591 ----------------- Step 85000 ----- CPU = 282.8139 (sec) ---------------- -TotEng = -3382.4529 KinEng = 630.1106 Temp = 290.9024 -PotEng = -4012.5635 E_bond = 0.1977 E_angle = 3.7242 -E_dihed = 0.3789 E_impro = 0.0000 E_vdwl = 724.5138 -E_coul = 14768.5916 E_long = -19509.9696 Press = -1443.1402 -Volume = 11185.6646 -SHAKE stats (type/ave/delta) on step 90000 - 2 1.09006 2.06574e-06 - 4 0.945058 0 - 5 1.00006 6.66194e-06 - 6 109.47 0.000609314 ----------------- Step 90000 ----- CPU = 299.3212 (sec) ---------------- -TotEng = -3404.7912 KinEng = 652.9085 Temp = 301.4274 -PotEng = -4057.6997 E_bond = 0.0976 E_angle = 3.6948 -E_dihed = 0.3424 E_impro = 0.0000 E_vdwl = 797.6886 -E_coul = 14652.1613 E_long = -19511.6845 Press = 336.1002 -Volume = 10932.8638 -SHAKE stats (type/ave/delta) on step 95000 - 2 1.09001 4.63326e-07 - 4 0.945007 0 - 5 1.00001 4.53606e-06 - 6 109.47 0.000359815 ----------------- Step 95000 ----- CPU = 316.0690 (sec) ---------------- -TotEng = -3369.7267 KinEng = 628.6288 Temp = 290.2182 -PotEng = -3998.3554 E_bond = 0.0167 E_angle = 2.7403 -E_dihed = 0.0450 E_impro = 0.0000 E_vdwl = 788.2342 -E_coul = 14724.6480 E_long = -19514.0396 Press = 241.0936 -Volume = 11052.1964 -SHAKE stats (type/ave/delta) on step 100000 - 2 1.09013 2.57947e-06 - 4 0.945117 0 - 5 1.00012 6.34093e-06 - 6 109.47 0.000508259 ----------------- Step 100000 ----- CPU = 332.8984 (sec) ---------------- -TotEng = -3373.5686 KinEng = 640.2886 Temp = 295.6012 -PotEng = -4013.8572 E_bond = 0.1762 E_angle = 3.2351 -E_dihed = 1.9328 E_impro = 0.0000 E_vdwl = 738.1254 -E_coul = 14752.5030 E_long = -19509.8298 Press = -819.2435 -Volume = 11000.2126 -SHAKE stats (type/ave/delta) on step 105000 - 2 1.08998 5.04982e-07 - 4 0.944985 0 - 5 0.999985 4.71999e-06 - 6 109.47 0.000385072 ----------------- Step 105000 ----- CPU = 349.7049 (sec) ---------------- -TotEng = -3329.8698 KinEng = 671.5793 Temp = 310.0471 -PotEng = -4001.4491 E_bond = 0.2036 E_angle = 1.7652 -E_dihed = 1.0761 E_impro = 0.0000 E_vdwl = 741.7362 -E_coul = 14764.4901 E_long = -19510.7202 Press = -367.4487 -Volume = 10914.2346 -SHAKE stats (type/ave/delta) on step 110000 - 2 1.09022 7.64171e-06 - 4 0.945194 0 - 5 1.0002 1.50723e-05 - 6 109.47 0.00112379 ----------------- Step 110000 ----- CPU = 366.6443 (sec) ---------------- -TotEng = -3343.6953 KinEng = 684.5343 Temp = 316.0281 -PotEng = -4028.2295 E_bond = 0.2815 E_angle = 5.3275 -E_dihed = 0.2886 E_impro = 0.0000 E_vdwl = 754.6691 -E_coul = 14722.3530 E_long = -19511.1492 Press = -745.4725 -Volume = 10941.4517 -SHAKE stats (type/ave/delta) on step 115000 - 2 1.09004 1.68656e-06 - 4 0.945035 0 - 5 1.00004 9.69742e-06 - 6 109.47 0.000552822 ----------------- Step 115000 ----- CPU = 383.6664 (sec) ---------------- -TotEng = -3284.5221 KinEng = 628.9685 Temp = 290.3751 -PotEng = -3913.4906 E_bond = 0.8680 E_angle = 8.0183 -E_dihed = 1.2967 E_impro = 0.0000 E_vdwl = 717.9661 -E_coul = 14871.1382 E_long = -19512.7779 Press = -871.5790 -Volume = 11262.8944 -SHAKE stats (type/ave/delta) on step 120000 - 2 1.09002 2.51126e-07 - 4 0.945018 0 - 5 1.00002 3.97181e-06 - 6 109.47 0.000372215 ----------------- Step 120000 ----- CPU = 400.7003 (sec) ---------------- -TotEng = -3420.0976 KinEng = 629.6622 Temp = 290.6954 -PotEng = -4049.7598 E_bond = 0.7673 E_angle = 4.0931 -E_dihed = 1.3341 E_impro = 0.0000 E_vdwl = 793.2688 -E_coul = 14661.3432 E_long = -19510.5664 Press = 54.1763 -Volume = 10898.1399 -SHAKE stats (type/ave/delta) on step 125000 - 2 1.08992 1.9666e-06 - 4 0.944933 0 - 5 0.99993 1.14579e-05 - 6 109.47 0.00112649 ----------------- Step 125000 ----- CPU = 417.5921 (sec) ---------------- -TotEng = -3344.8601 KinEng = 664.9613 Temp = 306.9918 -PotEng = -4009.8214 E_bond = 0.2687 E_angle = 3.9016 -E_dihed = 0.3025 E_impro = 0.0000 E_vdwl = 821.2973 -E_coul = 14675.5203 E_long = -19511.1117 Press = 851.1867 -Volume = 11032.9837 -SHAKE stats (type/ave/delta) on step 130000 - 2 1.09 4.31605e-07 - 4 0.944999 0 - 5 1 4.10334e-06 - 6 109.47 0.000360378 ----------------- Step 130000 ----- CPU = 433.2573 (sec) ---------------- -TotEng = -3317.0472 KinEng = 666.8142 Temp = 307.8473 -PotEng = -3983.8613 E_bond = 0.5737 E_angle = 2.2814 -E_dihed = 1.4423 E_impro = 0.0000 E_vdwl = 785.5579 -E_coul = 14737.9620 E_long = -19511.6786 Press = 275.7891 -Volume = 11050.2582 -SHAKE stats (type/ave/delta) on step 135000 - 2 1.08993 1.0324e-07 - 4 0.944938 0 - 5 0.999936 4.00168e-06 - 6 109.47 0.000381482 ----------------- Step 135000 ----- CPU = 448.8157 (sec) ---------------- -TotEng = -3356.9234 KinEng = 639.7787 Temp = 295.3658 -PotEng = -3996.7021 E_bond = 0.1589 E_angle = 3.6455 -E_dihed = 1.5565 E_impro = 0.0000 E_vdwl = 768.0773 -E_coul = 14743.8738 E_long = -19514.0141 Press = 334.2211 -Volume = 10812.5171 -SHAKE stats (type/ave/delta) on step 140000 - 2 1.08996 3.54364e-06 - 4 0.944971 0 - 5 0.999968 8.45291e-06 - 6 109.47 0.000834713 ----------------- Step 140000 ----- CPU = 464.5419 (sec) ---------------- -TotEng = -3417.3886 KinEng = 625.0661 Temp = 288.5735 -PotEng = -4042.4547 E_bond = 0.1323 E_angle = 5.9527 -E_dihed = 0.1083 E_impro = 0.0000 E_vdwl = 833.3873 -E_coul = 14632.6978 E_long = -19514.7331 Press = 638.0896 -Volume = 11001.0612 -SHAKE stats (type/ave/delta) on step 145000 - 2 1.08987 2.52369e-06 - 4 0.944889 0 - 5 0.999883 7.64735e-06 - 6 109.47 0.000540758 ----------------- Step 145000 ----- CPU = 479.4872 (sec) ---------------- -TotEng = -3401.1257 KinEng = 647.8002 Temp = 299.0691 -PotEng = -4048.9260 E_bond = 0.0038 E_angle = 3.9682 -E_dihed = 0.0784 E_impro = 0.0000 E_vdwl = 839.2913 -E_coul = 14619.3126 E_long = -19511.5804 Press = 942.3687 -Volume = 10959.3654 -SHAKE stats (type/ave/delta) on step 150000 - 2 1.09006 5.05664e-06 - 4 0.945052 0 - 5 1.00006 1.293e-05 - 6 109.47 0.0010291 ----------------- Step 150000 ----- CPU = 494.5589 (sec) ---------------- -TotEng = -3355.8660 KinEng = 632.9666 Temp = 292.2209 -PotEng = -3988.8325 E_bond = 1.1202 E_angle = 5.4144 -E_dihed = 0.5518 E_impro = 0.0000 E_vdwl = 768.2961 -E_coul = 14746.7920 E_long = -19511.0070 Press = -213.0377 -Volume = 11016.1851 -SHAKE stats (type/ave/delta) on step 155000 - 2 1.08998 7.34001e-07 - 4 0.944981 0 - 5 0.999981 4.89451e-06 - 6 109.47 0.000459302 ----------------- Step 155000 ----- CPU = 511.6860 (sec) ---------------- -TotEng = -3381.8726 KinEng = 616.5167 Temp = 284.6265 -PotEng = -3998.3894 E_bond = 0.8030 E_angle = 4.3553 -E_dihed = 0.0863 E_impro = 0.0000 E_vdwl = 767.7159 -E_coul = 14739.1812 E_long = -19510.5310 Press = 87.2769 -Volume = 10919.4180 -SHAKE stats (type/ave/delta) on step 160000 - 2 1.08994 3.32403e-06 - 4 0.944948 0 - 5 0.999945 1.50659e-05 - 6 109.47 0.00111724 ----------------- Step 160000 ----- CPU = 528.2212 (sec) ---------------- -TotEng = -3296.9420 KinEng = 696.4698 Temp = 321.5383 -PotEng = -3993.4118 E_bond = 0.7596 E_angle = 4.0995 -E_dihed = 1.7638 E_impro = 0.0000 E_vdwl = 727.1386 -E_coul = 14784.8983 E_long = -19512.0717 Press = -622.7612 -Volume = 10918.5435 -SHAKE stats (type/ave/delta) on step 165000 - 2 1.09017 8.56109e-07 - 4 0.945145 0 - 5 1.00015 8.97022e-06 - 6 109.47 0.000828983 ----------------- Step 165000 ----- CPU = 545.2619 (sec) ---------------- -TotEng = -3353.1062 KinEng = 653.1302 Temp = 301.5298 -PotEng = -4006.2364 E_bond = 0.9080 E_angle = 4.2412 -E_dihed = 0.8002 E_impro = 0.0000 E_vdwl = 773.2348 -E_coul = 14726.0121 E_long = -19511.4327 Press = -221.5327 -Volume = 11089.0012 -SHAKE stats (type/ave/delta) on step 170000 - 2 1.09012 7.76656e-08 - 4 0.9451 0 - 5 1.00011 3.52511e-06 - 6 109.47 0.00035189 ----------------- Step 170000 ----- CPU = 562.4239 (sec) ---------------- -TotEng = -3437.9764 KinEng = 618.9946 Temp = 285.7704 -PotEng = -4056.9710 E_bond = 0.2887 E_angle = 3.1143 -E_dihed = 1.4985 E_impro = 0.0000 E_vdwl = 717.4619 -E_coul = 14731.0049 E_long = -19510.3393 Press = -1613.7841 -Volume = 10949.8432 -SHAKE stats (type/ave/delta) on step 175000 - 2 1.09 3.78958e-06 - 4 0.945002 0 - 5 1 7.0714e-06 - 6 109.47 0.000609983 ----------------- Step 175000 ----- CPU = 579.2729 (sec) ---------------- -TotEng = -3358.8415 KinEng = 664.5103 Temp = 306.7836 -PotEng = -4023.3518 E_bond = 1.7314 E_angle = 4.8238 -E_dihed = 2.6318 E_impro = 0.0000 E_vdwl = 775.2502 -E_coul = 14698.3433 E_long = -19506.1323 Press = -313.4391 -Volume = 11078.6247 -SHAKE stats (type/ave/delta) on step 180000 - 2 1.08995 8.72771e-07 - 4 0.944957 0 - 5 0.999955 6.65685e-06 - 6 109.47 0.000439247 ----------------- Step 180000 ----- CPU = 596.0401 (sec) ---------------- -TotEng = -3333.1916 KinEng = 643.5697 Temp = 297.1160 -PotEng = -3976.7613 E_bond = 1.9385 E_angle = 3.0059 -E_dihed = 1.0222 E_impro = 0.0000 E_vdwl = 771.5606 -E_coul = 14758.8353 E_long = -19513.1237 Press = 55.1479 -Volume = 11197.4867 -SHAKE stats (type/ave/delta) on step 185000 - 2 1.08989 2.0052e-06 - 4 0.944909 0 - 5 0.999904 7.59828e-06 - 6 109.47 0.000628969 ----------------- Step 185000 ----- CPU = 612.9252 (sec) ---------------- -TotEng = -3357.8358 KinEng = 643.1984 Temp = 296.9446 -PotEng = -4001.0342 E_bond = 0.0168 E_angle = 3.6566 -E_dihed = 0.6860 E_impro = 0.0000 E_vdwl = 806.7641 -E_coul = 14698.3534 E_long = -19510.5111 Press = 838.8344 -Volume = 10950.1690 -SHAKE stats (type/ave/delta) on step 190000 - 2 1.08991 9.32209e-07 - 4 0.94492 0 - 5 0.999916 5.60512e-06 - 6 109.47 0.000508052 ----------------- Step 190000 ----- CPU = 629.6683 (sec) ---------------- -TotEng = -3419.1495 KinEng = 612.8269 Temp = 282.9230 -PotEng = -4031.9763 E_bond = 0.3588 E_angle = 3.6487 -E_dihed = 0.2641 E_impro = 0.0000 E_vdwl = 756.5502 -E_coul = 14718.7316 E_long = -19511.5298 Press = -890.2534 -Volume = 11103.7764 -SHAKE stats (type/ave/delta) on step 195000 - 2 1.08991 3.07379e-07 - 4 0.944918 0 - 5 0.999914 4.13258e-06 - 6 109.47 0.000400219 ----------------- Step 195000 ----- CPU = 646.4967 (sec) ---------------- -TotEng = -3335.5009 KinEng = 675.3413 Temp = 311.7840 -PotEng = -4010.8422 E_bond = 0.0666 E_angle = 5.9266 -E_dihed = 2.0243 E_impro = 0.0000 E_vdwl = 815.0282 -E_coul = 14677.9432 E_long = -19511.8312 Press = 1196.1663 -Volume = 10726.2703 -SHAKE stats (type/ave/delta) on step 200000 - 2 1.08999 3.3115e-06 - 4 0.94499 0 - 5 0.999991 7.32347e-06 - 6 109.47 0.000647549 ----------------- Step 200000 ----- CPU = 663.3624 (sec) ---------------- -TotEng = -3300.6847 KinEng = 668.3190 Temp = 308.5420 -PotEng = -3969.0037 E_bond = 0.4844 E_angle = 5.5956 -E_dihed = 0.7765 E_impro = 0.0000 E_vdwl = 719.7492 -E_coul = 14815.9534 E_long = -19511.5628 Press = -596.0286 -Volume = 10919.5678 -SHAKE stats (type/ave/delta) on step 205000 - 2 1.09 2.81024e-06 - 4 0.944997 0 - 5 1 1.07654e-05 - 6 109.47 0.00121095 ----------------- Step 205000 ----- CPU = 680.3285 (sec) ---------------- -TotEng = -3312.0295 KinEng = 643.5258 Temp = 297.0957 -PotEng = -3955.5553 E_bond = 0.3085 E_angle = 4.3343 -E_dihed = 0.4721 E_impro = 0.0000 E_vdwl = 745.2796 -E_coul = 14808.1889 E_long = -19514.1386 Press = -79.6444 -Volume = 10916.2105 -SHAKE stats (type/ave/delta) on step 210000 - 2 1.09002 3.13349e-06 - 4 0.945019 0 - 5 1.00002 7.03549e-06 - 6 109.47 0.000638552 ----------------- Step 210000 ----- CPU = 697.3880 (sec) ---------------- -TotEng = -3346.1631 KinEng = 641.9804 Temp = 296.3823 -PotEng = -3988.1435 E_bond = 0.6268 E_angle = 3.9551 -E_dihed = 2.6175 E_impro = 0.0000 E_vdwl = 740.1601 -E_coul = 14775.0876 E_long = -19510.5907 Press = -309.3427 -Volume = 10937.2124 -SHAKE stats (type/ave/delta) on step 215000 - 2 1.08992 3.02027e-07 - 4 0.944927 0 - 5 0.999924 4.92211e-06 - 6 109.47 0.000418437 ----------------- Step 215000 ----- CPU = 714.5373 (sec) ---------------- -TotEng = -3378.9223 KinEng = 618.6503 Temp = 285.6115 -PotEng = -3997.5725 E_bond = 0.3729 E_angle = 5.1600 -E_dihed = 0.1258 E_impro = 0.0000 E_vdwl = 800.6910 -E_coul = 14706.2526 E_long = -19510.1749 Press = 693.5429 -Volume = 11021.7680 -SHAKE stats (type/ave/delta) on step 220000 - 2 1.09003 4.36421e-07 - 4 0.945024 0 - 5 1.00003 5.19759e-06 - 6 109.47 0.000386422 ----------------- Step 220000 ----- CPU = 731.8926 (sec) ---------------- -TotEng = -3289.7780 KinEng = 686.1284 Temp = 316.7640 -PotEng = -3975.9064 E_bond = 0.2292 E_angle = 5.0022 -E_dihed = 1.4067 E_impro = 0.0000 E_vdwl = 730.9466 -E_coul = 14797.9823 E_long = -19511.4735 Press = -666.4237 -Volume = 11160.2184 -SHAKE stats (type/ave/delta) on step 225000 - 2 1.08991 1.71101e-06 - 4 0.94492 0 - 5 0.999916 7.25987e-06 - 6 109.47 0.000558929 ----------------- Step 225000 ----- CPU = 748.9705 (sec) ---------------- -TotEng = -3376.2788 KinEng = 657.2388 Temp = 303.4266 -PotEng = -4033.5177 E_bond = 0.1140 E_angle = 3.0364 -E_dihed = 0.1067 E_impro = 0.0000 E_vdwl = 846.6649 -E_coul = 14628.7095 E_long = -19512.1491 Press = 924.7643 -Volume = 11217.3270 -SHAKE stats (type/ave/delta) on step 230000 - 2 1.08994 2.83312e-07 - 4 0.944948 0 - 5 0.999946 4.97586e-06 - 6 109.47 0.000424647 ----------------- Step 230000 ----- CPU = 766.1984 (sec) ---------------- -TotEng = -3345.5506 KinEng = 668.9781 Temp = 308.8463 -PotEng = -4014.5287 E_bond = 0.1349 E_angle = 2.3630 -E_dihed = 0.1876 E_impro = 0.0000 E_vdwl = 731.2273 -E_coul = 14762.3999 E_long = -19510.8414 Press = -853.7569 -Volume = 10996.8828 -SHAKE stats (type/ave/delta) on step 235000 - 2 1.08994 8.5225e-07 - 4 0.944952 0 - 5 0.99995 8.39018e-06 - 6 109.47 0.00069453 ----------------- Step 235000 ----- CPU = 783.3973 (sec) ---------------- -TotEng = -3318.5746 KinEng = 673.0842 Temp = 310.7419 -PotEng = -3991.6589 E_bond = 1.1039 E_angle = 2.4564 -E_dihed = 0.2128 E_impro = 0.0000 E_vdwl = 721.9958 -E_coul = 14794.5584 E_long = -19511.9861 Press = -992.2632 -Volume = 11104.4920 -SHAKE stats (type/ave/delta) on step 240000 - 2 1.08998 1.90485e-06 - 4 0.944986 0 - 5 0.999986 7.70553e-06 - 6 109.47 0.000763395 ----------------- Step 240000 ----- CPU = 800.3143 (sec) ---------------- -TotEng = -3340.6692 KinEng = 636.8987 Temp = 294.0362 -PotEng = -3977.5680 E_bond = 0.5325 E_angle = 2.7338 -E_dihed = 0.2707 E_impro = 0.0000 E_vdwl = 710.6384 -E_coul = 14821.9437 E_long = -19513.6871 Press = -1078.6760 -Volume = 10935.4366 -SHAKE stats (type/ave/delta) on step 245000 - 2 1.09002 8.28487e-07 - 4 0.945018 0 - 5 1.00002 7.43569e-06 - 6 109.47 0.000672992 ----------------- Step 245000 ----- CPU = 817.8267 (sec) ---------------- -TotEng = -3359.0188 KinEng = 636.5906 Temp = 293.8940 -PotEng = -3995.6094 E_bond = 0.3770 E_angle = 2.4285 -E_dihed = 0.9541 E_impro = 0.0000 E_vdwl = 786.0912 -E_coul = 14723.0241 E_long = -19508.4843 Press = 146.3068 -Volume = 11000.2401 -SHAKE stats (type/ave/delta) on step 250000 - 2 1.09011 7.86841e-07 - 4 0.945097 0 - 5 1.0001 5.99079e-06 - 6 109.47 0.000599695 ----------------- Step 250000 ----- CPU = 834.6626 (sec) ---------------- -TotEng = -3306.1216 KinEng = 654.4601 Temp = 302.1438 -PotEng = -3960.5817 E_bond = 0.0652 E_angle = 2.7902 -E_dihed = 0.5687 E_impro = 0.0000 E_vdwl = 774.4579 -E_coul = 14771.5395 E_long = -19510.0031 Press = 614.4735 -Volume = 11044.7025 -SHAKE stats (type/ave/delta) on step 255000 - 2 1.09 1.98754e-06 - 4 0.945003 0 - 5 1 6.59113e-06 - 6 109.47 0.000661247 ----------------- Step 255000 ----- CPU = 850.2363 (sec) ---------------- -TotEng = -3323.0012 KinEng = 676.7354 Temp = 312.4276 -PotEng = -3999.7367 E_bond = 0.2865 E_angle = 3.0364 -E_dihed = 0.9528 E_impro = 0.0000 E_vdwl = 751.4255 -E_coul = 14755.4340 E_long = -19510.8719 Press = -428.1260 -Volume = 10900.7920 -SHAKE stats (type/ave/delta) on step 260000 - 2 1.09001 1.85913e-06 - 4 0.945007 0 - 5 1.00001 6.45621e-06 - 6 109.47 0.000713545 ----------------- Step 260000 ----- CPU = 866.0390 (sec) ---------------- -TotEng = -3351.2206 KinEng = 640.0097 Temp = 295.4724 -PotEng = -3991.2302 E_bond = 0.4156 E_angle = 5.3551 -E_dihed = 0.3383 E_impro = 0.0000 E_vdwl = 812.2610 -E_coul = 14703.3165 E_long = -19512.9167 Press = 1073.5822 -Volume = 10889.1580 -SHAKE stats (type/ave/delta) on step 265000 - 2 1.09002 2.9274e-06 - 4 0.945018 0 - 5 1.00002 8.46104e-06 - 6 109.47 0.000685486 ----------------- Step 265000 ----- CPU = 881.6759 (sec) ---------------- -TotEng = -3348.9054 KinEng = 657.0725 Temp = 303.3498 -PotEng = -4005.9779 E_bond = 1.0278 E_angle = 4.0307 -E_dihed = 0.6831 E_impro = 0.0000 E_vdwl = 783.0839 -E_coul = 14714.4843 E_long = -19509.2877 Press = 600.5071 -Volume = 10918.2729 -SHAKE stats (type/ave/delta) on step 270000 - 2 1.08999 5.70551e-07 - 4 0.94499 0 - 5 0.999991 4.13334e-06 - 6 109.47 0.000370824 ----------------- Step 270000 ----- CPU = 897.0224 (sec) ---------------- -TotEng = -3323.0789 KinEng = 646.3566 Temp = 298.4026 -PotEng = -3969.4355 E_bond = 0.2554 E_angle = 5.8283 -E_dihed = 0.6522 E_impro = 0.0000 E_vdwl = 748.7898 -E_coul = 14786.0243 E_long = -19510.9854 Press = -195.9490 -Volume = 11046.7120 -SHAKE stats (type/ave/delta) on step 275000 - 2 1.09007 5.2832e-07 - 4 0.945063 0 - 5 1.00007 4.83014e-06 - 6 109.47 0.000376957 ----------------- Step 275000 ----- CPU = 912.7092 (sec) ---------------- -TotEng = -3312.0526 KinEng = 658.1700 Temp = 303.8565 -PotEng = -3970.2226 E_bond = 0.2551 E_angle = 3.5246 -E_dihed = 0.8077 E_impro = 0.0000 E_vdwl = 785.6046 -E_coul = 14750.8115 E_long = -19511.2261 Press = 671.2462 -Volume = 11078.5899 -SHAKE stats (type/ave/delta) on step 280000 - 2 1.09006 3.10544e-06 - 4 0.945055 0 - 5 1.00006 1.08457e-05 - 6 109.47 0.000868875 ----------------- Step 280000 ----- CPU = 929.4502 (sec) ---------------- -TotEng = -3398.2937 KinEng = 609.1173 Temp = 281.2104 -PotEng = -4007.4110 E_bond = 0.3429 E_angle = 2.3868 -E_dihed = 0.2113 E_impro = 0.0000 E_vdwl = 820.6517 -E_coul = 14678.6638 E_long = -19509.6675 Press = 930.0138 -Volume = 10974.0804 -SHAKE stats (type/ave/delta) on step 285000 - 2 1.08987 2.6457e-06 - 4 0.944883 0 - 5 0.999878 8.03661e-06 - 6 109.47 0.000695007 ----------------- Step 285000 ----- CPU = 946.3440 (sec) ---------------- -TotEng = -3384.3120 KinEng = 651.3564 Temp = 300.7109 -PotEng = -4035.6684 E_bond = 0.1865 E_angle = 1.6615 -E_dihed = 0.5115 E_impro = 0.0000 E_vdwl = 736.9026 -E_coul = 14736.4632 E_long = -19511.3937 Press = -1034.5370 -Volume = 11022.3972 -SHAKE stats (type/ave/delta) on step 290000 - 2 1.09015 1.14126e-06 - 4 0.945127 0 - 5 1.00014 6.82178e-06 - 6 109.47 0.000698171 ----------------- Step 290000 ----- CPU = 962.8132 (sec) ---------------- -TotEng = -3332.2955 KinEng = 620.4546 Temp = 286.4445 -PotEng = -3952.7500 E_bond = 0.5937 E_angle = 4.1426 -E_dihed = 1.7007 E_impro = 0.0000 E_vdwl = 696.1062 -E_coul = 14855.9956 E_long = -19511.2887 Press = -1236.5855 -Volume = 11062.2758 -SHAKE stats (type/ave/delta) on step 295000 - 2 1.08997 3.67619e-06 - 4 0.944973 0 - 5 0.99997 1.04995e-05 - 6 109.47 0.000965328 ----------------- Step 295000 ----- CPU = 979.6948 (sec) ---------------- -TotEng = -3256.7481 KinEng = 661.4652 Temp = 305.3778 -PotEng = -3918.2132 E_bond = 1.0636 E_angle = 2.4867 -E_dihed = 1.1270 E_impro = 0.0000 E_vdwl = 730.3392 -E_coul = 14859.2909 E_long = -19512.5207 Press = -70.1528 -Volume = 11065.2333 -SHAKE stats (type/ave/delta) on step 300000 - 2 1.08998 8.09089e-07 - 4 0.944979 0 - 5 0.99998 5.70657e-06 - 6 109.47 0.000685174 ----------------- Step 300000 ----- CPU = 996.3067 (sec) ---------------- -TotEng = -3387.7020 KinEng = 635.4179 Temp = 293.3526 -PotEng = -4023.1199 E_bond = 0.2331 E_angle = 4.2294 -E_dihed = 0.3515 E_impro = 0.0000 E_vdwl = 800.0369 -E_coul = 14682.5561 E_long = -19510.5269 Press = 532.8735 -Volume = 10912.2964 -SHAKE stats (type/ave/delta) on step 305000 - 2 1.08994 1.50039e-06 - 4 0.944944 0 - 5 0.999942 4.6946e-06 - 6 109.47 0.000437557 ----------------- Step 305000 ----- CPU = 1013.0146 (sec) ---------------- -TotEng = -3325.7310 KinEng = 637.2271 Temp = 294.1878 -PotEng = -3962.9582 E_bond = 0.0255 E_angle = 4.2143 -E_dihed = 1.0860 E_impro = 0.0000 E_vdwl = 768.5151 -E_coul = 14772.2463 E_long = -19509.0454 Press = 274.0375 -Volume = 11012.2435 -SHAKE stats (type/ave/delta) on step 310000 - 2 1.09 9.51727e-07 - 4 0.944998 0 - 5 1 6.53716e-06 - 6 109.47 0.000653634 ----------------- Step 310000 ----- CPU = 1029.5112 (sec) ---------------- -TotEng = -3316.8573 KinEng = 659.4991 Temp = 304.4701 -PotEng = -3976.3564 E_bond = 0.7672 E_angle = 2.9512 -E_dihed = 0.0267 E_impro = 0.0000 E_vdwl = 736.2826 -E_coul = 14796.3645 E_long = -19512.7487 Press = -242.1177 -Volume = 10785.0379 -SHAKE stats (type/ave/delta) on step 315000 - 2 1.08996 3.65023e-06 - 4 0.944968 0 - 5 0.999967 1.06647e-05 - 6 109.47 0.000911396 ----------------- Step 315000 ----- CPU = 1045.5465 (sec) ---------------- -TotEng = -3405.1390 KinEng = 635.0359 Temp = 293.1762 -PotEng = -4040.1749 E_bond = 0.1821 E_angle = 3.0462 -E_dihed = 0.1545 E_impro = 0.0000 E_vdwl = 807.1509 -E_coul = 14660.8761 E_long = -19511.5847 Press = 668.9048 -Volume = 10867.8484 -SHAKE stats (type/ave/delta) on step 320000 - 2 1.09006 6.72442e-07 - 4 0.945055 0 - 5 1.00006 4.45972e-06 - 6 109.47 0.000437223 ----------------- Step 320000 ----- CPU = 1061.7528 (sec) ---------------- -TotEng = -3397.1039 KinEng = 623.8499 Temp = 288.0120 -PotEng = -4020.9538 E_bond = 0.4950 E_angle = 4.3228 -E_dihed = 0.2769 E_impro = 0.0000 E_vdwl = 750.7171 -E_coul = 14734.2640 E_long = -19511.0298 Press = -559.7701 -Volume = 10985.0244 -SHAKE stats (type/ave/delta) on step 325000 - 2 1.08992 2.70292e-06 - 4 0.944934 0 - 5 0.999931 1.52959e-05 - 6 109.47 0.00125836 ----------------- Step 325000 ----- CPU = 1078.6698 (sec) ---------------- -TotEng = -3308.5200 KinEng = 655.0608 Temp = 302.4211 -PotEng = -3963.5808 E_bond = 0.9290 E_angle = 3.3162 -E_dihed = 0.7250 E_impro = 0.0000 E_vdwl = 793.1479 -E_coul = 14750.3455 E_long = -19512.0443 Press = 682.1301 -Volume = 10992.3907 -SHAKE stats (type/ave/delta) on step 330000 - 2 1.09003 5.08815e-06 - 4 0.945035 0 - 5 1.00003 9.80196e-06 - 6 109.47 0.000961528 ----------------- Step 330000 ----- CPU = 1095.7075 (sec) ---------------- -TotEng = -3337.6762 KinEng = 686.9246 Temp = 317.1316 -PotEng = -4024.6008 E_bond = 0.7107 E_angle = 4.4856 -E_dihed = 0.8150 E_impro = 0.0000 E_vdwl = 777.4744 -E_coul = 14703.6730 E_long = -19511.7594 Press = 65.4497 -Volume = 10951.1988 -SHAKE stats (type/ave/delta) on step 335000 - 2 1.09002 4.75927e-07 - 4 0.945022 0 - 5 1.00002 6.28748e-06 - 6 109.47 0.000406518 ----------------- Step 335000 ----- CPU = 1113.2925 (sec) ---------------- -TotEng = -3349.0671 KinEng = 658.4231 Temp = 303.9734 -PotEng = -4007.4902 E_bond = 0.2111 E_angle = 3.0474 -E_dihed = 0.8635 E_impro = 0.0000 E_vdwl = 762.6000 -E_coul = 14736.4077 E_long = -19510.6199 Press = -170.9823 -Volume = 11015.7734 -SHAKE stats (type/ave/delta) on step 340000 - 2 1.09006 1.54529e-06 - 4 0.945053 0 - 5 1.00006 6.35565e-06 - 6 109.47 0.000585033 ----------------- Step 340000 ----- CPU = 1130.4057 (sec) ---------------- -TotEng = -3320.9854 KinEng = 664.7650 Temp = 306.9012 -PotEng = -3985.7504 E_bond = 1.2952 E_angle = 3.0863 -E_dihed = 0.6531 E_impro = 0.0000 E_vdwl = 751.6328 -E_coul = 14770.7251 E_long = -19513.1428 Press = -150.7061 -Volume = 10888.6457 -SHAKE stats (type/ave/delta) on step 345000 - 2 1.08998 1.25595e-06 - 4 0.944978 0 - 5 0.999978 1.26829e-05 - 6 109.47 0.00101169 ----------------- Step 345000 ----- CPU = 1147.3204 (sec) ---------------- -TotEng = -3369.0750 KinEng = 645.8961 Temp = 298.1900 -PotEng = -4014.9712 E_bond = 0.1772 E_angle = 4.0017 -E_dihed = 0.0749 E_impro = 0.0000 E_vdwl = 807.9206 -E_coul = 14683.1185 E_long = -19510.2641 Press = 898.8896 -Volume = 10796.4514 -SHAKE stats (type/ave/delta) on step 350000 - 2 1.09002 1.25205e-06 - 4 0.945017 0 - 5 1.00002 7.44259e-06 - 6 109.47 0.00082914 ----------------- Step 350000 ----- CPU = 1164.0879 (sec) ---------------- -TotEng = -3361.0942 KinEng = 647.0996 Temp = 298.7457 -PotEng = -4008.1938 E_bond = 0.1787 E_angle = 2.3733 -E_dihed = 0.2034 E_impro = 0.0000 E_vdwl = 742.3224 -E_coul = 14760.2329 E_long = -19513.5045 Press = -567.6537 -Volume = 11028.2807 -SHAKE stats (type/ave/delta) on step 355000 - 2 1.09 1.80629e-07 - 4 0.945 0 - 5 1 4.26634e-06 - 6 109.47 0.000376597 ----------------- Step 355000 ----- CPU = 1181.1096 (sec) ---------------- -TotEng = -3326.4099 KinEng = 627.3566 Temp = 289.6309 -PotEng = -3953.7666 E_bond = 0.4424 E_angle = 2.5909 -E_dihed = 0.2023 E_impro = 0.0000 E_vdwl = 717.9700 -E_coul = 14837.8167 E_long = -19512.7888 Press = -426.5091 -Volume = 10852.4519 -SHAKE stats (type/ave/delta) on step 360000 - 2 1.08985 2.82138e-07 - 4 0.944872 0 - 5 0.999865 4.91514e-06 - 6 109.47 0.000366172 ----------------- Step 360000 ----- CPU = 1197.6848 (sec) ---------------- -TotEng = -3285.9281 KinEng = 676.0248 Temp = 312.0995 -PotEng = -3961.9529 E_bond = 0.0323 E_angle = 4.3240 -E_dihed = 0.3361 E_impro = 0.0000 E_vdwl = 734.3053 -E_coul = 14809.5291 E_long = -19510.4797 Press = -584.8555 -Volume = 11246.5807 -SHAKE stats (type/ave/delta) on step 365000 - 2 1.08993 5.53595e-07 - 4 0.94494 0 - 5 0.999936 4.43332e-06 - 6 109.47 0.000426196 ----------------- Step 365000 ----- CPU = 1214.7114 (sec) ---------------- -TotEng = -3322.3216 KinEng = 634.5359 Temp = 292.9454 -PotEng = -3956.8575 E_bond = 0.6183 E_angle = 1.8394 -E_dihed = 0.0590 E_impro = 0.0000 E_vdwl = 766.0514 -E_coul = 14784.9985 E_long = -19510.4240 Press = 213.2169 -Volume = 11129.3278 -SHAKE stats (type/ave/delta) on step 370000 - 2 1.09001 1.86559e-08 - 4 0.945009 0 - 5 1.00001 3.63256e-06 - 6 109.47 0.000379764 ----------------- Step 370000 ----- CPU = 1231.8970 (sec) ---------------- -TotEng = -3417.2311 KinEng = 623.6989 Temp = 287.9423 -PotEng = -4040.9300 E_bond = 0.9286 E_angle = 3.5169 -E_dihed = 1.0799 E_impro = 0.0000 E_vdwl = 748.8815 -E_coul = 14716.3405 E_long = -19511.6775 Press = -1140.3436 -Volume = 11163.7208 -SHAKE stats (type/ave/delta) on step 375000 - 2 1.09012 5.37509e-06 - 4 0.945099 0 - 5 1.00011 1.5414e-05 - 6 109.47 0.00142692 ----------------- Step 375000 ----- CPU = 1249.0244 (sec) ---------------- -TotEng = -3411.8905 KinEng = 631.8413 Temp = 291.7014 -PotEng = -4043.7318 E_bond = 1.4021 E_angle = 2.6515 -E_dihed = 0.6806 E_impro = 0.0000 E_vdwl = 765.9086 -E_coul = 14693.6104 E_long = -19507.9849 Press = -238.9573 -Volume = 10935.1682 -SHAKE stats (type/ave/delta) on step 380000 - 2 1.09001 1.98723e-06 - 4 0.945012 0 - 5 1.00001 5.77043e-06 - 6 109.47 0.000567456 ----------------- Step 380000 ----- CPU = 1265.0488 (sec) ---------------- -TotEng = -3364.0226 KinEng = 631.3965 Temp = 291.4960 -PotEng = -3995.4190 E_bond = 0.1004 E_angle = 4.7678 -E_dihed = 0.1979 E_impro = 0.0000 E_vdwl = 757.8548 -E_coul = 14754.2878 E_long = -19512.6276 Press = -452.6607 -Volume = 11014.6187 -SHAKE stats (type/ave/delta) on step 385000 - 2 1.09006 5.6377e-07 - 4 0.945053 0 - 5 1.00006 4.21102e-06 - 6 109.47 0.000455656 ----------------- Step 385000 ----- CPU = 1281.0245 (sec) ---------------- -TotEng = -3426.5187 KinEng = 628.0758 Temp = 289.9629 -PotEng = -4054.5944 E_bond = 0.2897 E_angle = 5.7805 -E_dihed = 0.9449 E_impro = 0.0000 E_vdwl = 805.7324 -E_coul = 14645.0303 E_long = -19512.3723 Press = 479.5937 -Volume = 10816.3090 -SHAKE stats (type/ave/delta) on step 390000 - 2 1.09018 1.62122e-06 - 4 0.945156 0 - 5 1.00017 8.02257e-06 - 6 109.47 0.00063293 ----------------- Step 390000 ----- CPU = 1296.9506 (sec) ---------------- -TotEng = -3384.2044 KinEng = 650.0462 Temp = 300.1060 -PotEng = -4034.2506 E_bond = 0.7418 E_angle = 2.2910 -E_dihed = 0.3735 E_impro = 0.0000 E_vdwl = 809.7158 -E_coul = 14663.7319 E_long = -19511.1046 Press = 952.9703 -Volume = 10733.9477 -SHAKE stats (type/ave/delta) on step 395000 - 2 1.08998 1.24892e-06 - 4 0.944987 0 - 5 0.999987 8.4808e-06 - 6 109.47 0.000924938 ----------------- Step 395000 ----- CPU = 1312.9010 (sec) ---------------- -TotEng = -3346.6339 KinEng = 651.5578 Temp = 300.8038 -PotEng = -3998.1916 E_bond = 0.0875 E_angle = 6.1687 -E_dihed = 0.2102 E_impro = 0.0000 E_vdwl = 747.7042 -E_coul = 14762.3674 E_long = -19514.7297 Press = -100.2313 -Volume = 10783.0021 -SHAKE stats (type/ave/delta) on step 400000 - 2 1.08999 1.78232e-06 - 4 0.944986 0 - 5 0.99999 9.31467e-06 - 6 109.47 0.000717249 ----------------- Step 400000 ----- CPU = 1329.5125 (sec) ---------------- -TotEng = -3355.9189 KinEng = 622.1995 Temp = 287.2501 -PotEng = -3978.1184 E_bond = 0.2493 E_angle = 5.5637 -E_dihed = 0.1857 E_impro = 0.0000 E_vdwl = 808.1452 -E_coul = 14718.1421 E_long = -19510.4042 Press = 814.3963 -Volume = 11007.4781 -SHAKE stats (type/ave/delta) on step 405000 - 2 1.08995 7.86173e-07 - 4 0.944956 0 - 5 0.999953 6.1362e-06 - 6 109.47 0.000798528 ----------------- Step 405000 ----- CPU = 1346.9029 (sec) ---------------- -TotEng = -3303.9439 KinEng = 633.6242 Temp = 292.5245 -PotEng = -3937.5682 E_bond = 0.1657 E_angle = 6.2385 -E_dihed = 0.6648 E_impro = 0.0000 E_vdwl = 742.2244 -E_coul = 14821.1811 E_long = -19508.0427 Press = -36.9630 -Volume = 10921.8533 -SHAKE stats (type/ave/delta) on step 410000 - 2 1.09 2.94514e-06 - 4 0.945003 0 - 5 1 1.1498e-05 - 6 109.47 0.000884869 ----------------- Step 410000 ----- CPU = 1364.6592 (sec) ---------------- -TotEng = -3305.8197 KinEng = 676.9038 Temp = 312.5053 -PotEng = -3982.7235 E_bond = 1.2522 E_angle = 1.8813 -E_dihed = 0.9128 E_impro = 0.0000 E_vdwl = 754.1091 -E_coul = 14773.8707 E_long = -19514.7496 Press = -432.6304 -Volume = 11100.0668 -SHAKE stats (type/ave/delta) on step 415000 - 2 1.08999 2.70297e-07 - 4 0.944988 0 - 5 0.999989 5.57754e-06 - 6 109.47 0.000420682 ----------------- Step 415000 ----- CPU = 1381.5084 (sec) ---------------- -TotEng = -3346.5421 KinEng = 646.6656 Temp = 298.5453 -PotEng = -3993.2077 E_bond = 1.2806 E_angle = 4.1547 -E_dihed = 0.5660 E_impro = 0.0000 E_vdwl = 743.4027 -E_coul = 14769.2074 E_long = -19511.8191 Press = -318.9025 -Volume = 10974.4323 -SHAKE stats (type/ave/delta) on step 420000 - 2 1.08988 3.02825e-06 - 4 0.944897 0 - 5 0.999892 1.09295e-05 - 6 109.47 0.000688064 ----------------- Step 420000 ----- CPU = 1398.2366 (sec) ---------------- -TotEng = -3380.8079 KinEng = 644.6699 Temp = 297.6239 -PotEng = -4025.4778 E_bond = 1.0626 E_angle = 1.6351 -E_dihed = 2.0892 E_impro = 0.0000 E_vdwl = 747.3464 -E_coul = 14733.6928 E_long = -19511.3038 Press = -689.0774 -Volume = 10848.4871 -SHAKE stats (type/ave/delta) on step 425000 - 2 1.08992 9.23941e-07 - 4 0.944933 0 - 5 0.99993 3.60045e-06 - 6 109.47 0.000401773 ----------------- Step 425000 ----- CPU = 1415.0939 (sec) ---------------- -TotEng = -3356.9339 KinEng = 646.3137 Temp = 298.3828 -PotEng = -4003.2476 E_bond = 0.6580 E_angle = 4.0783 -E_dihed = 0.6506 E_impro = 0.0000 E_vdwl = 795.9981 -E_coul = 14707.9943 E_long = -19512.6269 Press = 575.6167 -Volume = 10954.0083 -SHAKE stats (type/ave/delta) on step 430000 - 2 1.08992 9.86634e-07 - 4 0.944929 0 - 5 0.999926 6.69255e-06 - 6 109.47 0.000753852 ----------------- Step 430000 ----- CPU = 1432.1677 (sec) ---------------- -TotEng = -3349.2030 KinEng = 642.4892 Temp = 296.6172 -PotEng = -3991.6922 E_bond = 1.0538 E_angle = 4.3189 -E_dihed = 0.5209 E_impro = 0.0000 E_vdwl = 787.5534 -E_coul = 14727.3691 E_long = -19512.5083 Press = 295.1233 -Volume = 11087.1366 -SHAKE stats (type/ave/delta) on step 435000 - 2 1.09005 9.22498e-07 - 4 0.945048 0 - 5 1.00005 3.98188e-06 - 6 109.47 0.000378671 ----------------- Step 435000 ----- CPU = 1449.1121 (sec) ---------------- -TotEng = -3387.5863 KinEng = 637.9814 Temp = 294.5360 -PotEng = -4025.5677 E_bond = 0.2168 E_angle = 8.1476 -E_dihed = 0.2343 E_impro = 0.0000 E_vdwl = 796.8648 -E_coul = 14679.7372 E_long = -19510.7684 Press = 144.7863 -Volume = 11016.3614 -SHAKE stats (type/ave/delta) on step 440000 - 2 1.09007 1.92035e-06 - 4 0.94506 0 - 5 1.00006 5.73912e-06 - 6 109.47 0.000541836 ----------------- Step 440000 ----- CPU = 1466.1482 (sec) ---------------- -TotEng = -3325.8165 KinEng = 618.7033 Temp = 285.6360 -PotEng = -3944.5198 E_bond = 0.5013 E_angle = 6.4253 -E_dihed = 0.2615 E_impro = 0.0000 E_vdwl = 688.3450 -E_coul = 14869.7079 E_long = -19509.7608 Press = -1197.6688 -Volume = 10974.6134 -SHAKE stats (type/ave/delta) on step 445000 - 2 1.08999 6.86282e-07 - 4 0.944991 0 - 5 0.999991 4.84326e-06 - 6 109.47 0.000397279 ----------------- Step 445000 ----- CPU = 1483.2151 (sec) ---------------- -TotEng = -3367.5206 KinEng = 646.8274 Temp = 298.6200 -PotEng = -4014.3480 E_bond = 0.0104 E_angle = 3.9921 -E_dihed = 0.2874 E_impro = 0.0000 E_vdwl = 778.9642 -E_coul = 14716.2300 E_long = -19513.8321 Press = -113.8053 -Volume = 11032.1531 -SHAKE stats (type/ave/delta) on step 450000 - 2 1.09007 5.84743e-07 - 4 0.945057 0 - 5 1.00006 5.12926e-06 - 6 109.47 0.00041451 ----------------- Step 450000 ----- CPU = 1499.8680 (sec) ---------------- -TotEng = -3308.7047 KinEng = 638.5332 Temp = 294.7908 -PotEng = -3947.2379 E_bond = 0.8912 E_angle = 5.3794 -E_dihed = 0.3813 E_impro = 0.0000 E_vdwl = 683.7733 -E_coul = 14870.0349 E_long = -19507.6980 Press = -1481.5343 -Volume = 11302.2190 -SHAKE stats (type/ave/delta) on step 455000 - 2 1.09008 4.99408e-07 - 4 0.945072 0 - 5 1.00008 4.52796e-06 - 6 109.47 0.000388855 ----------------- Step 455000 ----- CPU = 1516.4611 (sec) ---------------- -TotEng = -3414.7051 KinEng = 609.0947 Temp = 281.2000 -PotEng = -4023.7998 E_bond = 0.9681 E_angle = 3.2717 -E_dihed = 0.3912 E_impro = 0.0000 E_vdwl = 809.3503 -E_coul = 14673.4449 E_long = -19511.2261 Press = 746.3732 -Volume = 10730.8503 -SHAKE stats (type/ave/delta) on step 460000 - 2 1.08992 2.80942e-06 - 4 0.944927 0 - 5 0.999923 5.28377e-06 - 6 109.47 0.000544064 ----------------- Step 460000 ----- CPU = 1533.3254 (sec) ---------------- -TotEng = -3345.4609 KinEng = 656.3927 Temp = 303.0360 -PotEng = -4001.8536 E_bond = 0.8212 E_angle = 3.8019 -E_dihed = 0.8941 E_impro = 0.0000 E_vdwl = 790.8988 -E_coul = 14713.9520 E_long = -19512.2216 Press = 861.7174 -Volume = 10847.1326 -SHAKE stats (type/ave/delta) on step 465000 - 2 1.08999 1.05813e-06 - 4 0.944993 0 - 5 0.999993 6.25213e-06 - 6 109.47 0.000608488 ----------------- Step 465000 ----- CPU = 1550.0561 (sec) ---------------- -TotEng = -3328.2686 KinEng = 640.1496 Temp = 295.5371 -PotEng = -3968.4182 E_bond = 0.4782 E_angle = 3.3460 -E_dihed = 0.2589 E_impro = 0.0000 E_vdwl = 707.7878 -E_coul = 14831.7890 E_long = -19512.0782 Press = -1018.2552 -Volume = 11050.3223 -SHAKE stats (type/ave/delta) on step 470000 - 2 1.09003 1.48534e-07 - 4 0.945028 0 - 5 1.00003 4.23722e-06 - 6 109.47 0.00036118 ----------------- Step 470000 ----- CPU = 1566.8551 (sec) ---------------- -TotEng = -3296.1367 KinEng = 673.6011 Temp = 310.9806 -PotEng = -3969.7378 E_bond = 1.0053 E_angle = 2.8537 -E_dihed = 0.4296 E_impro = 0.0000 E_vdwl = 756.9904 -E_coul = 14781.7229 E_long = -19512.7396 Press = -161.8494 -Volume = 11108.6487 -SHAKE stats (type/ave/delta) on step 475000 - 2 1.09012 1.55229e-06 - 4 0.945106 0 - 5 1.00011 6.98612e-06 - 6 109.47 0.000497148 ----------------- Step 475000 ----- CPU = 1583.2218 (sec) ---------------- -TotEng = -3336.9927 KinEng = 627.8224 Temp = 289.8460 -PotEng = -3964.8152 E_bond = 1.6183 E_angle = 2.3121 -E_dihed = 0.6167 E_impro = 0.0000 E_vdwl = 747.2181 -E_coul = 14798.1395 E_long = -19514.7198 Press = -136.2480 -Volume = 10983.3310 -SHAKE stats (type/ave/delta) on step 480000 - 2 1.08991 5.88478e-06 - 4 0.944918 0 - 5 0.999914 8.38446e-06 - 6 109.47 0.00121694 ----------------- Step 480000 ----- CPU = 1599.5517 (sec) ---------------- -TotEng = -3351.2976 KinEng = 661.6899 Temp = 305.4815 -PotEng = -4012.9875 E_bond = 0.3624 E_angle = 1.8930 -E_dihed = 0.4770 E_impro = 0.0000 E_vdwl = 833.5632 -E_coul = 14664.3355 E_long = -19513.6185 Press = 1616.1777 -Volume = 10704.6601 -SHAKE stats (type/ave/delta) on step 485000 - 2 1.08987 7.05395e-06 - 4 0.944885 0 - 5 0.999879 6.28554e-06 - 6 109.47 0.000553934 ----------------- Step 485000 ----- CPU = 1615.9816 (sec) ---------------- -TotEng = -3349.9888 KinEng = 646.9462 Temp = 298.6748 -PotEng = -3996.9349 E_bond = 0.1110 E_angle = 2.9480 -E_dihed = 0.5660 E_impro = 0.0000 E_vdwl = 763.7989 -E_coul = 14750.2604 E_long = -19514.6192 Press = 157.0911 -Volume = 10899.4396 -SHAKE stats (type/ave/delta) on step 490000 - 2 1.09002 2.62939e-06 - 4 0.945019 0 - 5 1.00002 1.36769e-05 - 6 109.47 0.00110471 ----------------- Step 490000 ----- CPU = 1632.4308 (sec) ---------------- -TotEng = -3399.9260 KinEng = 634.8831 Temp = 293.1057 -PotEng = -4034.8091 E_bond = 1.9484 E_angle = 5.0128 -E_dihed = 1.3551 E_impro = 0.0000 E_vdwl = 834.4540 -E_coul = 14634.7553 E_long = -19512.3348 Press = 1109.4295 -Volume = 10922.1603 -SHAKE stats (type/ave/delta) on step 495000 - 2 1.09014 2.30345e-06 - 4 0.945119 0 - 5 1.00013 5.64334e-06 - 6 109.47 0.000577606 ----------------- Step 495000 ----- CPU = 1648.9187 (sec) ---------------- -TotEng = -3350.0335 KinEng = 623.8490 Temp = 288.0116 -PotEng = -3973.8825 E_bond = 0.2721 E_angle = 6.5728 -E_dihed = 0.8448 E_impro = 0.0000 E_vdwl = 750.0767 -E_coul = 14777.9160 E_long = -19509.5649 Press = -228.6498 -Volume = 11020.7252 -SHAKE stats (type/ave/delta) on step 500000 - 2 1.09014 1.72575e-06 - 4 0.945126 0 - 5 1.00013 6.12432e-06 - 6 109.47 0.000534046 ----------------- Step 500000 ----- CPU = 1665.5599 (sec) ---------------- -TotEng = -3379.8614 KinEng = 642.4468 Temp = 296.5976 -PotEng = -4022.3082 E_bond = 0.2926 E_angle = 3.0088 -E_dihed = 0.8012 E_impro = 0.0000 E_vdwl = 792.5366 -E_coul = 14693.8792 E_long = -19512.8267 Press = 76.2930 -Volume = 10971.7476 -SHAKE stats (type/ave/delta) on step 505000 - 2 1.08995 1.44989e-06 - 4 0.94496 0 - 5 0.999958 5.10979e-06 - 6 109.47 0.000627294 ----------------- Step 505000 ----- CPU = 1680.7533 (sec) ---------------- -TotEng = -3387.3807 KinEng = 620.8979 Temp = 286.6492 -PotEng = -4008.2786 E_bond = 0.3281 E_angle = 3.6003 -E_dihed = 0.1356 E_impro = 0.0000 E_vdwl = 794.3050 -E_coul = 14704.1304 E_long = -19510.7779 Press = 120.8377 -Volume = 11016.8761 -SHAKE stats (type/ave/delta) on step 510000 - 2 1.09008 7.04274e-06 - 4 0.945065 0 - 5 1.00007 7.29948e-06 - 6 109.47 0.000620622 ----------------- Step 510000 ----- CPU = 1696.0428 (sec) ---------------- -TotEng = -3465.7752 KinEng = 650.5841 Temp = 300.3543 -PotEng = -4116.3593 E_bond = 0.7850 E_angle = 3.5966 -E_dihed = 0.3326 E_impro = 0.0000 E_vdwl = 816.6881 -E_coul = 14575.7190 E_long = -19513.4806 Press = -152.8554 -Volume = 11016.4046 -SHAKE stats (type/ave/delta) on step 515000 - 2 1.08984 2.14495e-06 - 4 0.94486 0 - 5 0.999854 6.97235e-06 - 6 109.47 0.000655629 ----------------- Step 515000 ----- CPU = 1711.8448 (sec) ---------------- -TotEng = -3390.1742 KinEng = 631.0507 Temp = 291.3364 -PotEng = -4021.2248 E_bond = 0.7114 E_angle = 6.0247 -E_dihed = 0.2509 E_impro = 0.0000 E_vdwl = 790.3832 -E_coul = 14695.3747 E_long = -19513.9698 Press = 401.8575 -Volume = 10775.1615 -SHAKE stats (type/ave/delta) on step 520000 - 2 1.08996 7.65966e-07 - 4 0.944964 0 - 5 0.999962 3.87196e-06 - 6 109.47 0.000382465 ----------------- Step 520000 ----- CPU = 1727.1745 (sec) ---------------- -TotEng = -3295.4511 KinEng = 648.3426 Temp = 299.3195 -PotEng = -3943.7936 E_bond = 0.5606 E_angle = 4.3234 -E_dihed = 0.3534 E_impro = 0.0000 E_vdwl = 700.7675 -E_coul = 14861.4205 E_long = -19511.2189 Press = -974.9133 -Volume = 11153.4514 -SHAKE stats (type/ave/delta) on step 525000 - 2 1.08996 8.8107e-06 - 4 0.944967 0 - 5 0.999968 1.10566e-05 - 6 109.47 0.00107087 ----------------- Step 525000 ----- CPU = 1742.5617 (sec) ---------------- -TotEng = -3309.0919 KinEng = 645.2583 Temp = 297.8956 -PotEng = -3954.3502 E_bond = 0.2439 E_angle = 7.1710 -E_dihed = 1.3014 E_impro = 0.0000 E_vdwl = 777.9490 -E_coul = 14767.4205 E_long = -19508.4360 Press = 980.7227 -Volume = 10860.4086 -SHAKE stats (type/ave/delta) on step 530000 - 2 1.09001 9.42784e-07 - 4 0.945012 0 - 5 1.00001 3.86236e-06 - 6 109.47 0.000364723 ----------------- Step 530000 ----- CPU = 1759.4526 (sec) ---------------- -TotEng = -3352.2777 KinEng = 648.3296 Temp = 299.3135 -PotEng = -4000.6072 E_bond = 1.3671 E_angle = 4.2170 -E_dihed = 1.5189 E_impro = 0.0000 E_vdwl = 781.2956 -E_coul = 14722.9995 E_long = -19512.0053 Press = 345.4581 -Volume = 10859.6920 -SHAKE stats (type/ave/delta) on step 535000 - 2 1.09002 2.82223e-07 - 4 0.945013 0 - 5 1.00001 3.97869e-06 - 6 109.47 0.000386516 ----------------- Step 535000 ----- CPU = 1776.0258 (sec) ---------------- -TotEng = -3398.1619 KinEng = 649.1152 Temp = 299.6762 -PotEng = -4047.2772 E_bond = 0.7826 E_angle = 3.6564 -E_dihed = 0.6755 E_impro = 0.0000 E_vdwl = 811.7550 -E_coul = 14648.7207 E_long = -19512.8674 Press = 326.7612 -Volume = 11184.5862 -SHAKE stats (type/ave/delta) on step 540000 - 2 1.08991 1.15242e-06 - 4 0.944922 0 - 5 0.999917 5.98759e-06 - 6 109.47 0.000499452 ----------------- Step 540000 ----- CPU = 1792.7181 (sec) ---------------- -TotEng = -3360.6194 KinEng = 630.9125 Temp = 291.2726 -PotEng = -3991.5320 E_bond = 1.8303 E_angle = 2.6492 -E_dihed = 0.4112 E_impro = 0.0000 E_vdwl = 805.5291 -E_coul = 14707.0897 E_long = -19509.0414 Press = 748.8061 -Volume = 10944.3089 -SHAKE stats (type/ave/delta) on step 545000 - 2 1.09006 1.86512e-06 - 4 0.945051 0 - 5 1.00006 4.85584e-06 - 6 109.47 0.00074338 ----------------- Step 545000 ----- CPU = 1809.4550 (sec) ---------------- -TotEng = -3336.2359 KinEng = 626.9543 Temp = 289.4452 -PotEng = -3963.1902 E_bond = 0.6323 E_angle = 2.9862 -E_dihed = 0.3125 E_impro = 0.0000 E_vdwl = 750.7621 -E_coul = 14794.5179 E_long = -19512.4012 Press = -47.5376 -Volume = 11013.2068 -SHAKE stats (type/ave/delta) on step 550000 - 2 1.08994 2.18159e-06 - 4 0.944949 0 - 5 0.999947 6.26787e-06 - 6 109.47 0.000681568 ----------------- Step 550000 ----- CPU = 1826.2853 (sec) ---------------- -TotEng = -3322.2810 KinEng = 631.5810 Temp = 291.5812 -PotEng = -3953.8620 E_bond = 0.0753 E_angle = 4.9893 -E_dihed = 0.3731 E_impro = 0.0000 E_vdwl = 786.7230 -E_coul = 14763.7673 E_long = -19509.7899 Press = 11.2220 -Volume = 11294.6714 -SHAKE stats (type/ave/delta) on step 555000 - 2 1.09002 1.38027e-07 - 4 0.945015 1.66533e-15 - 5 1.00002 3.85442e-06 - 6 109.47 0.000347532 ----------------- Step 555000 ----- CPU = 1842.8743 (sec) ---------------- -TotEng = -3298.2016 KinEng = 679.4392 Temp = 313.6758 -PotEng = -3977.6408 E_bond = 0.7280 E_angle = 2.8456 -E_dihed = 0.6956 E_impro = 0.0000 E_vdwl = 723.8394 -E_coul = 14804.0404 E_long = -19509.7898 Press = -154.0221 -Volume = 10632.4726 -SHAKE stats (type/ave/delta) on step 560000 - 2 1.09006 8.63682e-08 - 4 0.945054 0 - 5 1.00006 3.72221e-06 - 6 109.47 0.000382442 ----------------- Step 560000 ----- CPU = 1859.6713 (sec) ---------------- -TotEng = -3388.8058 KinEng = 596.8976 Temp = 275.5690 -PotEng = -3985.7035 E_bond = 0.2378 E_angle = 3.3068 -E_dihed = 0.6182 E_impro = 0.0000 E_vdwl = 703.6019 -E_coul = 14816.6649 E_long = -19510.1331 Press = -1120.3412 -Volume = 10905.1748 -SHAKE stats (type/ave/delta) on step 565000 - 2 1.09007 9.01196e-07 - 4 0.945057 0 - 5 1.00006 5.6266e-06 - 6 109.47 0.000442345 ----------------- Step 565000 ----- CPU = 1876.5708 (sec) ---------------- -TotEng = -3293.1093 KinEng = 655.1954 Temp = 302.4832 -PotEng = -3948.3048 E_bond = 0.3335 E_angle = 5.0447 -E_dihed = 0.5775 E_impro = 0.0000 E_vdwl = 712.5188 -E_coul = 14845.5543 E_long = -19512.3335 Press = -1184.1331 -Volume = 11301.1493 -SHAKE stats (type/ave/delta) on step 570000 - 2 1.09 1.60328e-06 - 4 0.944999 0 - 5 0.999999 8.6465e-06 - 6 109.47 0.000854162 ----------------- Step 570000 ----- CPU = 1893.3041 (sec) ---------------- -TotEng = -3289.4864 KinEng = 682.0314 Temp = 314.8726 -PotEng = -3971.5177 E_bond = 0.5907 E_angle = 2.9297 -E_dihed = 0.4350 E_impro = 0.0000 E_vdwl = 755.1681 -E_coul = 14781.2548 E_long = -19511.8962 Press = 51.3913 -Volume = 11040.4377 -SHAKE stats (type/ave/delta) on step 575000 - 2 1.09009 1.67772e-06 - 4 0.945082 0 - 5 1.00009 4.23413e-06 - 6 109.47 0.000507334 ----------------- Step 575000 ----- CPU = 1910.2941 (sec) ---------------- -TotEng = -3390.8658 KinEng = 642.8947 Temp = 296.8044 -PotEng = -4033.7605 E_bond = 1.2138 E_angle = 5.8848 -E_dihed = 1.2302 E_impro = 0.0000 E_vdwl = 799.0931 -E_coul = 14669.1485 E_long = -19510.3309 Press = 757.0579 -Volume = 10739.2278 -SHAKE stats (type/ave/delta) on step 580000 - 2 1.09 1.15274e-06 - 4 0.945002 0 - 5 1 4.91842e-06 - 6 109.47 0.000440754 ----------------- Step 580000 ----- CPU = 1927.4132 (sec) ---------------- -TotEng = -3405.1464 KinEng = 636.1459 Temp = 293.6887 -PotEng = -4041.2923 E_bond = 0.5369 E_angle = 4.9860 -E_dihed = 0.6461 E_impro = 0.0000 E_vdwl = 730.4405 -E_coul = 14731.0256 E_long = -19508.9275 Press = -1425.2107 -Volume = 11149.4207 -SHAKE stats (type/ave/delta) on step 585000 - 2 1.09002 5.89092e-07 - 4 0.945018 0 - 5 1.00002 4.02459e-06 - 6 109.47 0.000404058 ----------------- Step 585000 ----- CPU = 1944.1119 (sec) ---------------- -TotEng = -3389.3734 KinEng = 606.3754 Temp = 279.9446 -PotEng = -3995.7488 E_bond = 0.2748 E_angle = 3.0965 -E_dihed = 1.5121 E_impro = 0.0000 E_vdwl = 786.6295 -E_coul = 14724.9535 E_long = -19512.2153 Press = 206.7507 -Volume = 11127.8278 -SHAKE stats (type/ave/delta) on step 590000 - 2 1.09012 1.16495e-06 - 4 0.945106 0 - 5 1.00011 7.42468e-06 - 6 109.47 0.00059536 ----------------- Step 590000 ----- CPU = 1960.5548 (sec) ---------------- -TotEng = -3308.5757 KinEng = 648.1827 Temp = 299.2457 -PotEng = -3956.7585 E_bond = 1.1371 E_angle = 5.2972 -E_dihed = 0.5491 E_impro = 0.0000 E_vdwl = 757.8299 -E_coul = 14790.4269 E_long = -19511.9987 Press = 72.5632 -Volume = 10906.5269 -SHAKE stats (type/ave/delta) on step 595000 - 2 1.08999 1.34276e-06 - 4 0.944994 0 - 5 0.999992 6.84692e-06 - 6 109.47 0.00070671 ----------------- Step 595000 ----- CPU = 1976.7317 (sec) ---------------- -TotEng = -3318.2997 KinEng = 642.6943 Temp = 296.7119 -PotEng = -3960.9940 E_bond = 0.7637 E_angle = 4.6222 -E_dihed = 0.7457 E_impro = 0.0000 E_vdwl = 756.2850 -E_coul = 14790.3605 E_long = -19513.7711 Press = -229.2713 -Volume = 11022.9089 -SHAKE stats (type/ave/delta) on step 600000 - 2 1.09001 5.4051e-07 - 4 0.945013 0 - 5 1.00001 4.84105e-06 - 6 109.47 0.000457057 ----------------- Step 600000 ----- CPU = 1993.5461 (sec) ---------------- -TotEng = -3381.8875 KinEng = 640.2967 Temp = 295.6050 -PotEng = -4022.1842 E_bond = 0.4901 E_angle = 4.8234 -E_dihed = 2.4721 E_impro = 0.0000 E_vdwl = 747.0620 -E_coul = 14733.1857 E_long = -19510.2175 Press = -804.8711 -Volume = 10994.4991 -SHAKE stats (type/ave/delta) on step 605000 - 2 1.08986 3.38982e-06 - 4 0.944874 0 - 5 0.999869 1.33411e-05 - 6 109.47 0.00131959 ----------------- Step 605000 ----- CPU = 2010.3074 (sec) ---------------- -TotEng = -3372.7448 KinEng = 645.1659 Temp = 297.8529 -PotEng = -4017.9107 E_bond = 0.1815 E_angle = 4.7835 -E_dihed = 0.1086 E_impro = 0.0000 E_vdwl = 720.0435 -E_coul = 14769.3520 E_long = -19512.3797 Press = -1125.4227 -Volume = 10975.7907 -SHAKE stats (type/ave/delta) on step 610000 - 2 1.08991 4.3544e-07 - 4 0.944922 0 - 5 0.999919 3.80426e-06 - 6 109.47 0.000365861 ----------------- Step 610000 ----- CPU = 2026.5838 (sec) ---------------- -TotEng = -3390.2963 KinEng = 657.4091 Temp = 303.5052 -PotEng = -4047.7055 E_bond = 1.0040 E_angle = 4.9449 -E_dihed = 0.3407 E_impro = 0.0000 E_vdwl = 770.6283 -E_coul = 14687.4417 E_long = -19512.0650 Press = -802.9389 -Volume = 11062.5388 -SHAKE stats (type/ave/delta) on step 615000 - 2 1.09006 1.00385e-06 - 4 0.945055 0 - 5 1.00006 5.11953e-06 - 6 109.47 0.000533167 ----------------- Step 615000 ----- CPU = 2043.2249 (sec) ---------------- -TotEng = -3331.3736 KinEng = 661.1101 Temp = 305.2139 -PotEng = -3992.4837 E_bond = 0.1516 E_angle = 7.6810 -E_dihed = 0.7704 E_impro = 0.0000 E_vdwl = 723.8838 -E_coul = 14789.1305 E_long = -19514.1010 Press = -1013.0399 -Volume = 10998.0283 -SHAKE stats (type/ave/delta) on step 620000 - 2 1.09004 8.02663e-07 - 4 0.945033 0 - 5 1.00004 4.96564e-06 - 6 109.47 0.00046422 ----------------- Step 620000 ----- CPU = 2059.3897 (sec) ---------------- -TotEng = -3359.2318 KinEng = 630.9976 Temp = 291.3119 -PotEng = -3990.2294 E_bond = 0.7151 E_angle = 3.0356 -E_dihed = 0.2656 E_impro = 0.0000 E_vdwl = 769.1653 -E_coul = 14748.8092 E_long = -19512.2202 Press = 215.9206 -Volume = 10866.0196 -SHAKE stats (type/ave/delta) on step 625000 - 2 1.09002 4.94435e-07 - 4 0.945021 0 - 5 1.00002 4.63035e-06 - 6 109.47 0.000465526 ----------------- Step 625000 ----- CPU = 2075.3916 (sec) ---------------- -TotEng = -3317.4193 KinEng = 670.7380 Temp = 309.6588 -PotEng = -3988.1573 E_bond = 0.8711 E_angle = 4.0669 -E_dihed = 0.7475 E_impro = 0.0000 E_vdwl = 752.9287 -E_coul = 14763.7218 E_long = -19510.4934 Press = 173.8376 -Volume = 10898.3183 -SHAKE stats (type/ave/delta) on step 630000 - 2 1.08998 5.88532e-07 - 4 0.944979 0 - 5 0.999979 4.42574e-06 - 6 109.47 0.000375057 ----------------- Step 630000 ----- CPU = 2090.6342 (sec) ---------------- -TotEng = -3331.8623 KinEng = 632.2787 Temp = 291.9033 -PotEng = -3964.1411 E_bond = 0.5095 E_angle = 3.2354 -E_dihed = 0.9793 E_impro = 0.0000 E_vdwl = 722.7219 -E_coul = 14817.6266 E_long = -19509.2137 Press = -743.3779 -Volume = 11034.5514 -SHAKE stats (type/ave/delta) on step 635000 - 2 1.09007 1.50891e-06 - 4 0.945062 0 - 5 1.00007 7.35374e-06 - 6 109.47 0.000639975 ----------------- Step 635000 ----- CPU = 2105.8794 (sec) ---------------- -TotEng = -3316.0062 KinEng = 658.6350 Temp = 304.0712 -PotEng = -3974.6412 E_bond = 0.0639 E_angle = 4.4499 -E_dihed = 0.0711 E_impro = 0.0000 E_vdwl = 737.3087 -E_coul = 14793.1050 E_long = -19509.6399 Press = -287.1022 -Volume = 10873.4225 -SHAKE stats (type/ave/delta) on step 640000 - 2 1.09014 1.05858e-06 - 4 0.945122 0 - 5 1.00013 4.55709e-06 - 6 109.47 0.000403816 ----------------- Step 640000 ----- CPU = 2120.9685 (sec) ---------------- -TotEng = -3279.7177 KinEng = 657.0528 Temp = 303.3407 -PotEng = -3936.7705 E_bond = 0.2133 E_angle = 4.3351 -E_dihed = 1.0277 E_impro = 0.0000 E_vdwl = 719.5524 -E_coul = 14850.4088 E_long = -19512.3079 Press = -640.5654 -Volume = 11023.2367 -SHAKE stats (type/ave/delta) on step 645000 - 2 1.08993 1.26886e-06 - 4 0.94494 0 - 5 0.99994 7.19256e-06 - 6 109.47 0.000609348 ----------------- Step 645000 ----- CPU = 2136.6084 (sec) ---------------- -TotEng = -3302.7110 KinEng = 682.8570 Temp = 315.2537 -PotEng = -3985.5679 E_bond = 0.0372 E_angle = 3.7804 -E_dihed = 0.1804 E_impro = 0.0000 E_vdwl = 735.7855 -E_coul = 14783.2915 E_long = -19508.6430 Press = -395.2596 -Volume = 10917.7972 -SHAKE stats (type/ave/delta) on step 650000 - 2 1.08993 4.47463e-06 - 4 0.944939 0 - 5 0.999935 8.46541e-06 - 6 109.47 0.00126777 ----------------- Step 650000 ----- CPU = 2151.8576 (sec) ---------------- -TotEng = -3391.2406 KinEng = 655.9161 Temp = 302.8159 -PotEng = -4047.1567 E_bond = 0.7349 E_angle = 3.5503 -E_dihed = 1.4355 E_impro = 0.0000 E_vdwl = 820.4389 -E_coul = 14639.0967 E_long = -19512.4130 Press = 936.1543 -Volume = 10833.9707 -SHAKE stats (type/ave/delta) on step 655000 - 2 1.08983 1.31745e-06 - 4 0.944851 0 - 5 0.999843 5.00301e-06 - 6 109.47 0.000401618 ----------------- Step 655000 ----- CPU = 2168.3456 (sec) ---------------- -TotEng = -3296.9343 KinEng = 692.4131 Temp = 319.6655 -PotEng = -3989.3474 E_bond = 0.6215 E_angle = 7.0148 -E_dihed = 0.9912 E_impro = 0.0000 E_vdwl = 734.5424 -E_coul = 14779.8423 E_long = -19512.3596 Press = -503.4820 -Volume = 10834.4589 -SHAKE stats (type/ave/delta) on step 660000 - 2 1.09 1.57144e-06 - 4 0.945002 0 - 5 1 1.01156e-05 - 6 109.47 0.000608034 ----------------- Step 660000 ----- CPU = 2185.0189 (sec) ---------------- -TotEng = -3368.0153 KinEng = 654.8490 Temp = 302.3233 -PotEng = -4022.8643 E_bond = 0.0440 E_angle = 5.3146 -E_dihed = 0.2416 E_impro = 0.0000 E_vdwl = 833.8730 -E_coul = 14648.3455 E_long = -19510.6829 Press = 607.4825 -Volume = 11229.7422 -SHAKE stats (type/ave/delta) on step 665000 - 2 1.08993 7.57358e-07 - 4 0.944943 0 - 5 0.999941 3.76452e-06 - 6 109.47 0.000372715 ----------------- Step 665000 ----- CPU = 2202.0030 (sec) ---------------- -TotEng = -3373.5224 KinEng = 642.4949 Temp = 296.6198 -PotEng = -4016.0173 E_bond = 0.1890 E_angle = 4.0993 -E_dihed = 0.9266 E_impro = 0.0000 E_vdwl = 772.2226 -E_coul = 14718.1981 E_long = -19511.6529 Press = -337.9830 -Volume = 11097.7491 -SHAKE stats (type/ave/delta) on step 670000 - 2 1.0899 2.64071e-06 - 4 0.944914 0 - 5 0.999909 6.2131e-06 - 6 109.47 0.000627937 ----------------- Step 670000 ----- CPU = 2219.0427 (sec) ---------------- -TotEng = -3319.0970 KinEng = 635.7548 Temp = 293.5081 -PotEng = -3954.8518 E_bond = 0.1762 E_angle = 5.1062 -E_dihed = 0.1371 E_impro = 0.0000 E_vdwl = 739.7343 -E_coul = 14813.8992 E_long = -19513.9048 Press = -430.7662 -Volume = 11007.3521 -SHAKE stats (type/ave/delta) on step 675000 - 2 1.09003 2.31699e-07 - 4 0.945023 0 - 5 1.00003 3.9079e-06 - 6 109.47 0.000361694 ----------------- Step 675000 ----- CPU = 2236.9299 (sec) ---------------- -TotEng = -3368.0673 KinEng = 649.9940 Temp = 300.0819 -PotEng = -4018.0613 E_bond = 1.3253 E_angle = 3.2472 -E_dihed = 0.2604 E_impro = 0.0000 E_vdwl = 769.8140 -E_coul = 14717.8217 E_long = -19510.5297 Press = -250.2360 -Volume = 10867.3897 -SHAKE stats (type/ave/delta) on step 680000 - 2 1.09 6.52624e-07 - 4 0.945001 0 - 5 1 3.73153e-06 - 6 109.47 0.000338212 ----------------- Step 680000 ----- CPU = 2253.8031 (sec) ---------------- -TotEng = -3337.1203 KinEng = 645.6969 Temp = 298.0981 -PotEng = -3982.8172 E_bond = 0.0021 E_angle = 4.7730 -E_dihed = 0.3170 E_impro = 0.0000 E_vdwl = 793.0648 -E_coul = 14728.1759 E_long = -19509.1500 Press = 714.8781 -Volume = 10889.8077 -SHAKE stats (type/ave/delta) on step 685000 - 2 1.08992 3.9449e-08 - 4 0.944928 0 - 5 0.999925 3.51801e-06 - 6 109.47 0.000347556 ----------------- Step 685000 ----- CPU = 2271.2355 (sec) ---------------- -TotEng = -3340.5763 KinEng = 646.7275 Temp = 298.5738 -PotEng = -3987.3037 E_bond = 0.3741 E_angle = 1.9598 -E_dihed = 0.0250 E_impro = 0.0000 E_vdwl = 763.9155 -E_coul = 14759.2495 E_long = -19512.8277 Press = 85.1101 -Volume = 10862.0226 -SHAKE stats (type/ave/delta) on step 690000 - 2 1.08997 1.41546e-06 - 4 0.944976 0 - 5 0.999977 1.07463e-05 - 6 109.47 0.000909326 ----------------- Step 690000 ----- CPU = 2288.6185 (sec) ---------------- -TotEng = -3328.2494 KinEng = 664.4115 Temp = 306.7380 -PotEng = -3992.6609 E_bond = 1.7411 E_angle = 2.6232 -E_dihed = 1.6178 E_impro = 0.0000 E_vdwl = 721.2357 -E_coul = 14793.4986 E_long = -19513.3773 Press = -821.6515 -Volume = 10974.5990 -SHAKE stats (type/ave/delta) on step 695000 - 2 1.09 9.41634e-07 - 4 0.944999 0 - 5 1 5.1528e-06 - 6 109.47 0.000515286 ----------------- Step 695000 ----- CPU = 2306.1931 (sec) ---------------- -TotEng = -3332.7387 KinEng = 642.3934 Temp = 296.5729 -PotEng = -3975.1321 E_bond = 0.0881 E_angle = 3.5054 -E_dihed = 1.5244 E_impro = 0.0000 E_vdwl = 718.9446 -E_coul = 14813.4511 E_long = -19512.6457 Press = -709.6340 -Volume = 11011.3306 -SHAKE stats (type/ave/delta) on step 700000 - 2 1.09001 1.6043e-06 - 4 0.945008 0 - 5 1.00001 1.47202e-05 - 6 109.47 0.00187717 ----------------- Step 700000 ----- CPU = 2322.8632 (sec) ---------------- -TotEng = -3299.4698 KinEng = 646.2787 Temp = 298.3666 -PotEng = -3945.7485 E_bond = 0.5926 E_angle = 2.1513 -E_dihed = 0.1965 E_impro = 0.0000 E_vdwl = 729.9609 -E_coul = 14833.7119 E_long = -19512.3617 Press = -447.2285 -Volume = 11092.6070 -SHAKE stats (type/ave/delta) on step 705000 - 2 1.09007 1.15759e-07 - 4 0.94506 0 - 5 1.00006 4.68331e-06 - 6 109.47 0.000395489 ----------------- Step 705000 ----- CPU = 2340.6294 (sec) ---------------- -TotEng = -3370.4289 KinEng = 656.0439 Temp = 302.8750 -PotEng = -4026.4728 E_bond = 0.7659 E_angle = 3.8427 -E_dihed = 0.7904 E_impro = 0.0000 E_vdwl = 793.8834 -E_coul = 14686.1890 E_long = -19511.9440 Press = 137.5538 -Volume = 10865.9034 -SHAKE stats (type/ave/delta) on step 710000 - 2 1.09005 9.08465e-07 - 4 0.945047 0 - 5 1.00005 4.5704e-06 - 6 109.47 0.000396592 ----------------- Step 710000 ----- CPU = 2357.8269 (sec) ---------------- -TotEng = -3364.0465 KinEng = 593.1120 Temp = 273.8213 -PotEng = -3957.1586 E_bond = 0.3551 E_angle = 2.5764 -E_dihed = 0.3287 E_impro = 0.0000 E_vdwl = 790.9759 -E_coul = 14761.9445 E_long = -19513.3392 Press = 264.0083 -Volume = 11203.0317 -SHAKE stats (type/ave/delta) on step 715000 - 2 1.08998 6.78621e-07 - 4 0.944978 0 - 5 0.999978 3.94602e-06 - 6 109.47 0.000414975 ----------------- Step 715000 ----- CPU = 2374.8279 (sec) ---------------- -TotEng = -3400.8998 KinEng = 624.4058 Temp = 288.2686 -PotEng = -4025.3056 E_bond = 0.5658 E_angle = 3.6743 -E_dihed = 1.0385 E_impro = 0.0000 E_vdwl = 764.8902 -E_coul = 14717.4841 E_long = -19512.9584 Press = -428.3133 -Volume = 10907.3571 -SHAKE stats (type/ave/delta) on step 720000 - 2 1.09001 1.51298e-06 - 4 0.945009 0 - 5 1.00001 7.22233e-06 - 6 109.47 0.000727019 ----------------- Step 720000 ----- CPU = 2392.0025 (sec) ---------------- -TotEng = -3384.5747 KinEng = 646.4758 Temp = 298.4577 -PotEng = -4031.0504 E_bond = 0.1498 E_angle = 5.0492 -E_dihed = 1.3531 E_impro = 0.0000 E_vdwl = 810.5526 -E_coul = 14664.3841 E_long = -19512.5393 Press = 913.4755 -Volume = 10729.0265 -SHAKE stats (type/ave/delta) on step 725000 - 2 1.09004 1.63793e-07 - 4 0.945033 0 - 5 1.00004 3.92376e-06 - 6 109.47 0.000382857 ----------------- Step 725000 ----- CPU = 2409.6520 (sec) ---------------- -TotEng = -3397.8623 KinEng = 659.0294 Temp = 304.2533 -PotEng = -4056.8917 E_bond = 0.1036 E_angle = 2.6418 -E_dihed = 0.3056 E_impro = 0.0000 E_vdwl = 856.2588 -E_coul = 14596.7363 E_long = -19512.9379 Press = 1250.8007 -Volume = 10933.7686 -SHAKE stats (type/ave/delta) on step 730000 - 2 1.09 6.87713e-08 - 4 0.944996 0 - 5 0.999996 3.37523e-06 - 6 109.47 0.000359369 ----------------- Step 730000 ----- CPU = 2426.6846 (sec) ---------------- -TotEng = -3268.8540 KinEng = 674.3295 Temp = 311.3169 -PotEng = -3943.1835 E_bond = 0.1443 E_angle = 3.2241 -E_dihed = 1.7509 E_impro = 0.0000 E_vdwl = 690.9829 -E_coul = 14873.0196 E_long = -19512.3053 Press = -962.8847 -Volume = 11128.5301 -SHAKE stats (type/ave/delta) on step 735000 - 2 1.09005 8.12586e-07 - 4 0.945048 0 - 5 1.00005 5.98904e-06 - 6 109.47 0.000677708 ----------------- Step 735000 ----- CPU = 2443.5596 (sec) ---------------- -TotEng = -3301.4787 KinEng = 659.7152 Temp = 304.5699 -PotEng = -3961.1939 E_bond = 0.8136 E_angle = 2.9836 -E_dihed = 0.6262 E_impro = 0.0000 E_vdwl = 774.3274 -E_coul = 14768.8976 E_long = -19508.8423 Press = 238.5646 -Volume = 11039.3417 -SHAKE stats (type/ave/delta) on step 740000 - 2 1.08995 1.1374e-06 - 4 0.944959 0 - 5 0.999957 7.40453e-06 - 6 109.47 0.000594286 ----------------- Step 740000 ----- CPU = 2460.5493 (sec) ---------------- -TotEng = -3303.5379 KinEng = 641.0251 Temp = 295.9412 -PotEng = -3944.5630 E_bond = 0.6875 E_angle = 4.9340 -E_dihed = 0.5018 E_impro = 0.0000 E_vdwl = 736.5085 -E_coul = 14824.4866 E_long = -19511.6815 Press = -746.2599 -Volume = 11369.9111 -SHAKE stats (type/ave/delta) on step 745000 - 2 1.08995 1.73178e-06 - 4 0.944954 0 - 5 0.999951 5.87327e-06 - 6 109.47 0.000580155 ----------------- Step 745000 ----- CPU = 2477.8029 (sec) ---------------- -TotEng = -3380.9943 KinEng = 648.6434 Temp = 299.4584 -PotEng = -4029.6376 E_bond = 0.5946 E_angle = 5.8289 -E_dihed = 0.8826 E_impro = 0.0000 E_vdwl = 792.8024 -E_coul = 14684.1589 E_long = -19513.9050 Press = 222.3009 -Volume = 10817.7974 -SHAKE stats (type/ave/delta) on step 750000 - 2 1.09001 1.35671e-06 - 4 0.945014 0 - 5 1.00001 8.03904e-06 - 6 109.47 0.000933044 ----------------- Step 750000 ----- CPU = 2495.0790 (sec) ---------------- -TotEng = -3316.5166 KinEng = 675.7358 Temp = 311.9661 -PotEng = -3992.2525 E_bond = 0.9607 E_angle = 2.4583 -E_dihed = 0.5990 E_impro = 0.0000 E_vdwl = 749.7112 -E_coul = 14766.8939 E_long = -19512.8755 Press = -466.6989 -Volume = 11034.6913 -SHAKE stats (type/ave/delta) on step 755000 - 2 1.09003 3.07666e-06 - 4 0.945026 0 - 5 1.00003 5.21931e-06 - 6 109.47 0.000465758 ----------------- Step 755000 ----- CPU = 2510.8416 (sec) ---------------- -TotEng = -3337.5102 KinEng = 690.7891 Temp = 318.9157 -PotEng = -4028.2993 E_bond = 0.4094 E_angle = 2.5615 -E_dihed = 0.2281 E_impro = 0.0000 E_vdwl = 828.7340 -E_coul = 14650.6008 E_long = -19510.8330 Press = 484.8669 -Volume = 11295.0763 -SHAKE stats (type/ave/delta) on step 760000 - 2 1.09003 1.48053e-06 - 4 0.945022 0 - 5 1.00002 1.0816e-05 - 6 109.47 0.000752112 ----------------- Step 760000 ----- CPU = 2526.4686 (sec) ---------------- -TotEng = -3427.8264 KinEng = 609.8720 Temp = 281.5588 -PotEng = -4037.6984 E_bond = 0.4534 E_angle = 2.5869 -E_dihed = 0.0999 E_impro = 0.0000 E_vdwl = 738.8067 -E_coul = 14733.5477 E_long = -19513.1930 Press = -749.8233 -Volume = 10996.5660 -SHAKE stats (type/ave/delta) on step 765000 - 2 1.0901 1.05674e-06 - 4 0.94509 0 - 5 1.0001 7.41385e-06 - 6 109.47 0.000573533 ----------------- Step 765000 ----- CPU = 2541.8821 (sec) ---------------- -TotEng = -3399.3032 KinEng = 625.3625 Temp = 288.7103 -PotEng = -4024.6657 E_bond = 0.1579 E_angle = 3.4720 -E_dihed = 1.1388 E_impro = 0.0000 E_vdwl = 761.6370 -E_coul = 14719.7538 E_long = -19510.8253 Press = -577.3093 -Volume = 11189.7670 -SHAKE stats (type/ave/delta) on step 770000 - 2 1.08998 9.65989e-07 - 4 0.944979 0 - 5 0.999978 5.46148e-06 - 6 109.47 0.000520313 ----------------- Step 770000 ----- CPU = 2557.2804 (sec) ---------------- -TotEng = -3303.0997 KinEng = 686.8938 Temp = 317.1174 -PotEng = -3989.9935 E_bond = 0.3176 E_angle = 6.0181 -E_dihed = 0.6440 E_impro = 0.0000 E_vdwl = 718.0080 -E_coul = 14797.8705 E_long = -19512.8518 Press = -592.1673 -Volume = 10786.0831 -SHAKE stats (type/ave/delta) on step 775000 - 2 1.08989 4.81468e-07 - 4 0.944905 0 - 5 0.999901 3.99088e-06 - 6 109.47 0.000378314 ----------------- Step 775000 ----- CPU = 2572.9456 (sec) ---------------- -TotEng = -3446.1204 KinEng = 627.2982 Temp = 289.6040 -PotEng = -4073.4187 E_bond = 0.0798 E_angle = 2.6781 -E_dihed = 0.8494 E_impro = 0.0000 E_vdwl = 788.5196 -E_coul = 14648.8185 E_long = -19514.3640 Press = 105.0855 -Volume = 10794.6966 -SHAKE stats (type/ave/delta) on step 780000 - 2 1.09005 5.50779e-07 - 4 0.945043 0 - 5 1.00005 5.61473e-06 - 6 109.47 0.000549909 ----------------- Step 780000 ----- CPU = 2589.6696 (sec) ---------------- -TotEng = -3329.4885 KinEng = 657.3955 Temp = 303.4990 -PotEng = -3986.8840 E_bond = 0.1514 E_angle = 6.2145 -E_dihed = 0.1097 E_impro = 0.0000 E_vdwl = 793.2367 -E_coul = 14726.5894 E_long = -19513.1858 Press = 231.4813 -Volume = 11193.7836 -SHAKE stats (type/ave/delta) on step 785000 - 2 1.08988 1.26505e-06 - 4 0.944899 0 - 5 0.999894 4.59534e-06 - 6 109.47 0.00044268 ----------------- Step 785000 ----- CPU = 2606.5578 (sec) ---------------- -TotEng = -3298.7965 KinEng = 658.2442 Temp = 303.8908 -PotEng = -3957.0407 E_bond = 0.0164 E_angle = 3.1728 -E_dihed = 0.6118 E_impro = 0.0000 E_vdwl = 777.9277 -E_coul = 14772.1874 E_long = -19510.9569 Press = 689.9447 -Volume = 10967.6021 -SHAKE stats (type/ave/delta) on step 790000 - 2 1.08999 3.31294e-07 - 4 0.944995 0 - 5 0.999995 4.17145e-06 - 6 109.47 0.000410847 ----------------- Step 790000 ----- CPU = 2624.7412 (sec) ---------------- -TotEng = -3364.7510 KinEng = 644.9928 Temp = 297.7730 -PotEng = -4009.7438 E_bond = 0.9704 E_angle = 3.4794 -E_dihed = 0.7273 E_impro = 0.0000 E_vdwl = 753.8344 -E_coul = 14740.5586 E_long = -19509.3138 Press = -347.6725 -Volume = 10854.6081 -SHAKE stats (type/ave/delta) on step 795000 - 2 1.08993 3.01532e-07 - 4 0.944941 0 - 5 0.999939 5.72528e-06 - 6 109.47 0.000471864 ----------------- Step 795000 ----- CPU = 2641.6397 (sec) ---------------- -TotEng = -3330.1584 KinEng = 651.5829 Temp = 300.8154 -PotEng = -3981.7412 E_bond = 0.3352 E_angle = 1.3391 -E_dihed = 0.2466 E_impro = 0.0000 E_vdwl = 736.2932 -E_coul = 14790.3160 E_long = -19510.2713 Press = -552.5015 -Volume = 11094.5246 -SHAKE stats (type/ave/delta) on step 800000 - 2 1.09014 1.28871e-06 - 4 0.945121 0 - 5 1.00013 5.46071e-06 - 6 109.47 0.000456658 ----------------- Step 800000 ----- CPU = 2658.7208 (sec) ---------------- -TotEng = -3343.4011 KinEng = 647.5960 Temp = 298.9748 -PotEng = -3990.9972 E_bond = 0.2231 E_angle = 1.8418 -E_dihed = 1.3925 E_impro = 0.0000 E_vdwl = 761.6570 -E_coul = 14752.5780 E_long = -19508.6896 Press = 194.6748 -Volume = 10658.7625 -SHAKE stats (type/ave/delta) on step 805000 - 2 1.08996 8.32091e-08 - 4 0.944965 0 - 5 0.999964 4.26077e-06 - 6 109.47 0.000356195 ----------------- Step 805000 ----- CPU = 2675.8990 (sec) ---------------- -TotEng = -3301.7761 KinEng = 653.3069 Temp = 301.6114 -PotEng = -3955.0830 E_bond = 1.0403 E_angle = 4.0260 -E_dihed = 0.4826 E_impro = 0.0000 E_vdwl = 739.2142 -E_coul = 14810.3421 E_long = -19510.1883 Press = -338.6480 -Volume = 11081.3224 -SHAKE stats (type/ave/delta) on step 810000 - 2 1.08992 7.9878e-07 - 4 0.944929 0 - 5 0.999925 5.73848e-06 - 6 109.47 0.000558535 ----------------- Step 810000 ----- CPU = 2692.9435 (sec) ---------------- -TotEng = -3325.1998 KinEng = 660.6689 Temp = 305.0102 -PotEng = -3985.8687 E_bond = 0.2097 E_angle = 3.9176 -E_dihed = 0.7014 E_impro = 0.0000 E_vdwl = 738.8092 -E_coul = 14783.4794 E_long = -19512.9859 Press = -123.0521 -Volume = 10888.6677 -SHAKE stats (type/ave/delta) on step 815000 - 2 1.09004 1.14559e-06 - 4 0.945034 0 - 5 1.00004 6.16133e-06 - 6 109.47 0.000537153 ----------------- Step 815000 ----- CPU = 2710.0615 (sec) ---------------- -TotEng = -3308.0094 KinEng = 654.8734 Temp = 302.3346 -PotEng = -3962.8827 E_bond = 0.9274 E_angle = 3.5432 -E_dihed = 1.1982 E_impro = 0.0000 E_vdwl = 757.4790 -E_coul = 14784.2952 E_long = -19510.3258 Press = 15.3616 -Volume = 11313.9846 -SHAKE stats (type/ave/delta) on step 820000 - 2 1.09 9.6519e-07 - 4 0.945003 0 - 5 1 9.39541e-06 - 6 109.47 0.000804458 ----------------- Step 820000 ----- CPU = 2727.0870 (sec) ---------------- -TotEng = -3381.4558 KinEng = 631.8358 Temp = 291.6988 -PotEng = -4013.2916 E_bond = 0.5561 E_angle = 2.9797 -E_dihed = 0.3120 E_impro = 0.0000 E_vdwl = 750.1410 -E_coul = 14746.5346 E_long = -19513.8150 Press = -731.1339 -Volume = 11112.6620 -SHAKE stats (type/ave/delta) on step 825000 - 2 1.08997 1.33259e-06 - 4 0.944974 0 - 5 0.999974 8.13997e-06 - 6 109.47 0.000635567 ----------------- Step 825000 ----- CPU = 2743.6752 (sec) ---------------- -TotEng = -3321.3911 KinEng = 637.8557 Temp = 294.4780 -PotEng = -3959.2468 E_bond = 1.5724 E_angle = 4.7031 -E_dihed = 1.8032 E_impro = 0.0000 E_vdwl = 786.5010 -E_coul = 14754.9369 E_long = -19508.7634 Press = 465.6949 -Volume = 10984.1727 -SHAKE stats (type/ave/delta) on step 830000 - 2 1.09004 8.25151e-07 - 4 0.945038 0 - 5 1.00004 5.08278e-06 - 6 109.47 0.000568101 ----------------- Step 830000 ----- CPU = 2760.3540 (sec) ---------------- -TotEng = -3381.8018 KinEng = 636.2063 Temp = 293.7166 -PotEng = -4018.0081 E_bond = 0.2614 E_angle = 2.8888 -E_dihed = 1.4160 E_impro = 0.0000 E_vdwl = 803.3265 -E_coul = 14686.6869 E_long = -19512.5876 Press = 280.2756 -Volume = 11077.8449 -SHAKE stats (type/ave/delta) on step 835000 - 2 1.09009 6.72695e-07 - 4 0.945075 0 - 5 1.00008 3.92523e-06 - 6 109.47 0.000389242 ----------------- Step 835000 ----- CPU = 2777.0722 (sec) ---------------- -TotEng = -3393.7217 KinEng = 607.9322 Temp = 280.6633 -PotEng = -4001.6539 E_bond = 0.1104 E_angle = 4.0519 -E_dihed = 0.5856 E_impro = 0.0000 E_vdwl = 777.3811 -E_coul = 14728.3093 E_long = -19512.0921 Press = -386.8175 -Volume = 11161.9530 -SHAKE stats (type/ave/delta) on step 840000 - 2 1.08996 6.37921e-07 - 4 0.944964 0 - 5 0.999963 6.14692e-06 - 6 109.47 0.000624342 ----------------- Step 840000 ----- CPU = 2793.6890 (sec) ---------------- -TotEng = -3323.6709 KinEng = 648.2519 Temp = 299.2776 -PotEng = -3971.9228 E_bond = 1.4477 E_angle = 4.2466 -E_dihed = 0.3156 E_impro = 0.0000 E_vdwl = 745.1425 -E_coul = 14786.9238 E_long = -19509.9990 Press = -341.3041 -Volume = 10931.9102 -SHAKE stats (type/ave/delta) on step 845000 - 2 1.09012 3.41314e-06 - 4 0.9451 0 - 5 1.00011 8.49163e-06 - 6 109.47 0.000991899 ----------------- Step 845000 ----- CPU = 2810.3176 (sec) ---------------- -TotEng = -3354.3761 KinEng = 670.6813 Temp = 309.6326 -PotEng = -4025.0574 E_bond = 0.0559 E_angle = 4.4902 -E_dihed = 1.5608 E_impro = 0.0000 E_vdwl = 771.0057 -E_coul = 14709.8358 E_long = -19512.0058 Press = -261.6454 -Volume = 10924.0603 -SHAKE stats (type/ave/delta) on step 850000 - 2 1.09002 1.87892e-06 - 4 0.945018 0 - 5 1.00002 6.5771e-06 - 6 109.47 0.000452768 ----------------- Step 850000 ----- CPU = 2826.6074 (sec) ---------------- -TotEng = -3300.8884 KinEng = 663.4141 Temp = 306.2776 -PotEng = -3964.3025 E_bond = 0.4602 E_angle = 6.4986 -E_dihed = 1.2331 E_impro = 0.0000 E_vdwl = 682.1820 -E_coul = 14855.4489 E_long = -19510.1253 Press = -1462.0800 -Volume = 11026.5530 -SHAKE stats (type/ave/delta) on step 855000 - 2 1.09014 3.91321e-07 - 4 0.945121 0 - 5 1.00013 3.77811e-06 - 6 109.47 0.000387475 ----------------- Step 855000 ----- CPU = 2843.1513 (sec) ---------------- -TotEng = -3374.0659 KinEng = 638.9958 Temp = 295.0044 -PotEng = -4013.0616 E_bond = 2.4529 E_angle = 3.1393 -E_dihed = 0.0974 E_impro = 0.0000 E_vdwl = 778.9816 -E_coul = 14714.1321 E_long = -19511.8650 Press = -492.6520 -Volume = 11116.6788 -SHAKE stats (type/ave/delta) on step 860000 - 2 1.09011 1.31253e-07 - 4 0.945097 0 - 5 1.0001 3.66662e-06 - 6 109.47 0.000364998 ----------------- Step 860000 ----- CPU = 2859.6109 (sec) ---------------- -TotEng = -3379.0430 KinEng = 653.8005 Temp = 301.8393 -PotEng = -4032.8435 E_bond = 0.2901 E_angle = 3.6302 -E_dihed = 0.6245 E_impro = 0.0000 E_vdwl = 756.2875 -E_coul = 14717.7243 E_long = -19511.4000 Press = -819.6541 -Volume = 11068.4446 -SHAKE stats (type/ave/delta) on step 865000 - 2 1.08998 2.61601e-06 - 4 0.944981 0 - 5 0.999986 1.78694e-05 - 6 109.47 0.0012249 ----------------- Step 865000 ----- CPU = 2876.0824 (sec) ---------------- -TotEng = -3328.0034 KinEng = 639.6009 Temp = 295.2838 -PotEng = -3967.6043 E_bond = 0.9916 E_angle = 2.5769 -E_dihed = 0.4350 E_impro = 0.0000 E_vdwl = 752.3117 -E_coul = 14785.8201 E_long = -19509.7397 Press = -196.0546 -Volume = 10868.7308 -SHAKE stats (type/ave/delta) on step 870000 - 2 1.09018 9.72272e-07 - 4 0.945155 0 - 5 1.00017 5.95727e-06 - 6 109.47 0.000553727 ----------------- Step 870000 ----- CPU = 2892.6924 (sec) ---------------- -TotEng = -3313.0121 KinEng = 662.4914 Temp = 305.8516 -PotEng = -3975.5035 E_bond = 1.2660 E_angle = 3.4546 -E_dihed = 2.2485 E_impro = 0.0000 E_vdwl = 737.1580 -E_coul = 14791.8299 E_long = -19511.4607 Press = -235.4781 -Volume = 11048.1079 -SHAKE stats (type/ave/delta) on step 875000 - 2 1.09005 4.24751e-07 - 4 0.94504 0 - 5 1.00004 4.51354e-06 - 6 109.47 0.000387749 ----------------- Step 875000 ----- CPU = 2909.7383 (sec) ---------------- -TotEng = -3381.2335 KinEng = 650.4381 Temp = 300.2869 -PotEng = -4031.6716 E_bond = 0.2032 E_angle = 4.3493 -E_dihed = 0.2037 E_impro = 0.0000 E_vdwl = 775.0705 -E_coul = 14700.3316 E_long = -19511.8300 Press = -63.4381 -Volume = 10922.3055 -SHAKE stats (type/ave/delta) on step 880000 - 2 1.09004 6.66402e-07 - 4 0.945037 0 - 5 1.00004 7.08637e-06 - 6 109.47 0.00061856 ----------------- Step 880000 ----- CPU = 2925.2897 (sec) ---------------- -TotEng = -3329.4865 KinEng = 657.0367 Temp = 303.3333 -PotEng = -3986.5232 E_bond = 0.0032 E_angle = 1.5068 -E_dihed = 0.7630 E_impro = 0.0000 E_vdwl = 778.2405 -E_coul = 14743.8030 E_long = -19510.8397 Press = 144.1842 -Volume = 10998.6463 -SHAKE stats (type/ave/delta) on step 885000 - 2 1.09003 6.07662e-06 - 4 0.945025 0 - 5 1.00003 2.14229e-05 - 6 109.47 0.00141326 ----------------- Step 885000 ----- CPU = 2940.8989 (sec) ---------------- -TotEng = -3343.4419 KinEng = 658.2462 Temp = 303.8917 -PotEng = -4001.6881 E_bond = 0.3037 E_angle = 2.6339 -E_dihed = 0.2485 E_impro = 0.0000 E_vdwl = 746.2407 -E_coul = 14758.9394 E_long = -19510.0544 Press = -236.6757 -Volume = 10787.0088 -SHAKE stats (type/ave/delta) on step 890000 - 2 1.09004 6.89178e-07 - 4 0.945037 0 - 5 1.00004 5.36652e-06 - 6 109.47 0.000437015 ----------------- Step 890000 ----- CPU = 2956.3351 (sec) ---------------- -TotEng = -3390.6461 KinEng = 654.4713 Temp = 302.1489 -PotEng = -4045.1174 E_bond = 0.4853 E_angle = 2.7868 -E_dihed = 0.6242 E_impro = 0.0000 E_vdwl = 781.2754 -E_coul = 14682.5046 E_long = -19512.7937 Press = 176.6224 -Volume = 10786.8344 -SHAKE stats (type/ave/delta) on step 895000 - 2 1.09009 1.20702e-06 - 4 0.94508 0 - 5 1.00009 5.8308e-06 - 6 109.47 0.000539271 ----------------- Step 895000 ----- CPU = 2971.8505 (sec) ---------------- -TotEng = -3359.8999 KinEng = 643.7465 Temp = 297.1976 -PotEng = -4003.6463 E_bond = 0.4729 E_angle = 5.7794 -E_dihed = 0.1750 E_impro = 0.0000 E_vdwl = 795.1252 -E_coul = 14705.4291 E_long = -19510.6280 Press = 589.1233 -Volume = 10822.4583 -SHAKE stats (type/ave/delta) on step 900000 - 2 1.08996 6.92541e-07 - 4 0.944969 0 - 5 0.999967 4.55819e-06 - 6 109.47 0.000448175 ----------------- Step 900000 ----- CPU = 2987.3177 (sec) ---------------- -TotEng = -3239.5736 KinEng = 659.5700 Temp = 304.5028 -PotEng = -3899.1436 E_bond = 1.3543 E_angle = 5.0846 -E_dihed = 0.4576 E_impro = 0.0000 E_vdwl = 683.6070 -E_coul = 14919.5089 E_long = -19509.1561 Press = -1380.9196 -Volume = 11245.8365 -SHAKE stats (type/ave/delta) on step 905000 - 2 1.09001 1.20467e-06 - 4 0.945006 0 - 5 1.00001 4.57933e-06 - 6 109.47 0.000463549 ----------------- Step 905000 ----- CPU = 3003.8286 (sec) ---------------- -TotEng = -3346.5911 KinEng = 667.4339 Temp = 308.1334 -PotEng = -4014.0250 E_bond = 0.0010 E_angle = 4.0854 -E_dihed = 0.9148 E_impro = 0.0000 E_vdwl = 759.0503 -E_coul = 14732.8539 E_long = -19510.9305 Press = -296.5650 -Volume = 10858.8362 -SHAKE stats (type/ave/delta) on step 910000 - 2 1.09001 3.15402e-06 - 4 0.945008 0 - 5 1.00001 9.67979e-06 - 6 109.47 0.00087448 ----------------- Step 910000 ----- CPU = 3020.4903 (sec) ---------------- -TotEng = -3324.9552 KinEng = 667.3666 Temp = 308.1023 -PotEng = -3992.3218 E_bond = 0.0666 E_angle = 3.8735 -E_dihed = 0.3661 E_impro = 0.0000 E_vdwl = 763.5794 -E_coul = 14750.7111 E_long = -19510.9184 Press = -17.0999 -Volume = 10885.1470 -SHAKE stats (type/ave/delta) on step 915000 - 2 1.09005 1.33545e-06 - 4 0.945042 0 - 5 1.00005 7.8457e-06 - 6 109.47 0.000671826 ----------------- Step 915000 ----- CPU = 3037.2396 (sec) ---------------- -TotEng = -3318.0832 KinEng = 671.7951 Temp = 310.1468 -PotEng = -3989.8783 E_bond = 0.1843 E_angle = 1.7379 -E_dihed = 0.5837 E_impro = 0.0000 E_vdwl = 792.3810 -E_coul = 14724.2670 E_long = -19509.0321 Press = 498.2176 -Volume = 11054.5685 -SHAKE stats (type/ave/delta) on step 920000 - 2 1.08996 1.30211e-06 - 4 0.944966 0 - 5 0.999965 5.48726e-06 - 6 109.47 0.000478001 ----------------- Step 920000 ----- CPU = 3054.5190 (sec) ---------------- -TotEng = -3294.0060 KinEng = 637.3581 Temp = 294.2483 -PotEng = -3931.3641 E_bond = 0.8568 E_angle = 5.5062 -E_dihed = 0.6436 E_impro = 0.0000 E_vdwl = 700.3101 -E_coul = 14873.8653 E_long = -19512.5461 Press = -1069.7110 -Volume = 11145.1478 -SHAKE stats (type/ave/delta) on step 925000 - 2 1.08995 9.62051e-07 - 4 0.944955 0 - 5 0.999953 5.408e-06 - 6 109.47 0.000448488 ----------------- Step 925000 ----- CPU = 3071.4145 (sec) ---------------- -TotEng = -3394.5181 KinEng = 656.0685 Temp = 302.8863 -PotEng = -4050.5866 E_bond = 1.3402 E_angle = 4.0531 -E_dihed = 0.3941 E_impro = 0.0000 E_vdwl = 735.8985 -E_coul = 14719.3163 E_long = -19511.5888 Press = -1024.6744 -Volume = 10975.0798 -SHAKE stats (type/ave/delta) on step 930000 - 2 1.08999 6.35903e-06 - 4 0.944988 0 - 5 0.999989 1.02991e-05 - 6 109.47 0.00134573 ----------------- Step 930000 ----- CPU = 3088.3089 (sec) ---------------- -TotEng = -3363.4796 KinEng = 664.3469 Temp = 306.7082 -PotEng = -4027.8265 E_bond = 1.0543 E_angle = 2.5532 -E_dihed = 1.1893 E_impro = 0.0000 E_vdwl = 787.2449 -E_coul = 14692.6859 E_long = -19512.5541 Press = 119.8746 -Volume = 10965.2734 -SHAKE stats (type/ave/delta) on step 935000 - 2 1.09009 3.05308e-06 - 4 0.945075 0 - 5 1.00008 6.02111e-06 - 6 109.47 0.000560746 ----------------- Step 935000 ----- CPU = 3104.9832 (sec) ---------------- -TotEng = -3352.6394 KinEng = 652.8304 Temp = 301.3914 -PotEng = -4005.4698 E_bond = 0.5567 E_angle = 3.4195 -E_dihed = 0.2133 E_impro = 0.0000 E_vdwl = 802.1003 -E_coul = 14698.4079 E_long = -19510.1675 Press = 730.6445 -Volume = 11000.7196 -SHAKE stats (type/ave/delta) on step 940000 - 2 1.09013 5.63319e-07 - 4 0.945111 0 - 5 1.00012 4.25133e-06 - 6 109.47 0.000385104 ----------------- Step 940000 ----- CPU = 3121.8178 (sec) ---------------- -TotEng = -3329.0387 KinEng = 638.5600 Temp = 294.8032 -PotEng = -3967.5987 E_bond = 0.7614 E_angle = 2.1450 -E_dihed = 1.6383 E_impro = 0.0000 E_vdwl = 793.4990 -E_coul = 14747.9064 E_long = -19513.5486 Press = 624.1066 -Volume = 10957.7794 -SHAKE stats (type/ave/delta) on step 945000 - 2 1.08991 5.51751e-06 - 4 0.944923 0 - 5 0.999916 1.1235e-05 - 6 109.47 0.000974432 ----------------- Step 945000 ----- CPU = 3138.6554 (sec) ---------------- -TotEng = -3309.8402 KinEng = 656.1259 Temp = 302.9128 -PotEng = -3965.9661 E_bond = 0.1849 E_angle = 4.3097 -E_dihed = 0.3007 E_impro = 0.0000 E_vdwl = 759.3747 -E_coul = 14779.7193 E_long = -19509.8553 Press = 364.2006 -Volume = 10793.0768 -SHAKE stats (type/ave/delta) on step 950000 - 2 1.08998 3.61363e-07 - 4 0.944986 0 - 5 0.999987 1.05739e-05 - 6 109.47 0.000989447 ----------------- Step 950000 ----- CPU = 3155.3409 (sec) ---------------- -TotEng = -3351.2767 KinEng = 655.8142 Temp = 302.7689 -PotEng = -4007.0910 E_bond = 0.2082 E_angle = 3.9011 -E_dihed = 0.2295 E_impro = 0.0000 E_vdwl = 770.6484 -E_coul = 14729.6274 E_long = -19511.7056 Press = -358.4941 -Volume = 11162.4856 -SHAKE stats (type/ave/delta) on step 955000 - 2 1.09007 4.42654e-07 - 4 0.945063 0 - 5 1.00007 4.20563e-06 - 6 109.47 0.000380381 ----------------- Step 955000 ----- CPU = 3171.9857 (sec) ---------------- -TotEng = -3362.7681 KinEng = 664.9850 Temp = 307.0028 -PotEng = -4027.7531 E_bond = 0.5640 E_angle = 4.3209 -E_dihed = 2.1196 E_impro = 0.0000 E_vdwl = 743.3462 -E_coul = 14733.4064 E_long = -19511.5101 Press = -756.3689 -Volume = 11054.3217 -SHAKE stats (type/ave/delta) on step 960000 - 2 1.09017 6.31934e-06 - 4 0.945144 0 - 5 1.00015 1.22543e-05 - 6 109.47 0.000863707 ----------------- Step 960000 ----- CPU = 3188.6642 (sec) ---------------- -TotEng = -3340.1483 KinEng = 653.2364 Temp = 301.5788 -PotEng = -3993.3848 E_bond = 0.8700 E_angle = 3.5836 -E_dihed = 1.3487 E_impro = 0.0000 E_vdwl = 773.0632 -E_coul = 14740.3944 E_long = -19512.6447 Press = 291.7607 -Volume = 10798.1674 -SHAKE stats (type/ave/delta) on step 965000 - 2 1.09002 1.35616e-06 - 4 0.945017 0 - 5 1.00002 8.00784e-06 - 6 109.47 0.00079341 ----------------- Step 965000 ----- CPU = 3205.7704 (sec) ---------------- -TotEng = -3352.0316 KinEng = 644.8462 Temp = 297.7053 -PotEng = -3996.8777 E_bond = 1.0588 E_angle = 3.7404 -E_dihed = 0.2386 E_impro = 0.0000 E_vdwl = 787.0244 -E_coul = 14721.4909 E_long = -19510.4309 Press = 347.4004 -Volume = 11116.1567 -SHAKE stats (type/ave/delta) on step 970000 - 2 1.08987 2.27803e-06 - 4 0.944884 0 - 5 0.999878 7.15192e-06 - 6 109.47 0.000604062 ----------------- Step 970000 ----- CPU = 3222.3724 (sec) ---------------- -TotEng = -3370.5410 KinEng = 652.9396 Temp = 301.4418 -PotEng = -4023.4806 E_bond = 0.8018 E_angle = 3.9432 -E_dihed = 1.4638 E_impro = 0.0000 E_vdwl = 800.7589 -E_coul = 14681.3066 E_long = -19511.7549 Press = 198.2128 -Volume = 11061.7005 -SHAKE stats (type/ave/delta) on step 975000 - 2 1.09004 2.29205e-06 - 4 0.945036 0 - 5 1.00004 6.24793e-06 - 6 109.47 0.000625121 ----------------- Step 975000 ----- CPU = 3239.4251 (sec) ---------------- -TotEng = -3424.1536 KinEng = 636.2088 Temp = 293.7177 -PotEng = -4060.3624 E_bond = 0.6497 E_angle = 3.0695 -E_dihed = 1.2150 E_impro = 0.0000 E_vdwl = 813.6467 -E_coul = 14632.2815 E_long = -19511.2248 Press = 140.5843 -Volume = 11004.0436 -SHAKE stats (type/ave/delta) on step 980000 - 2 1.08993 3.67059e-07 - 4 0.944937 0 - 5 0.999934 4.56506e-06 - 6 109.47 0.000415944 ----------------- Step 980000 ----- CPU = 3256.1600 (sec) ---------------- -TotEng = -3364.6904 KinEng = 652.3340 Temp = 301.1622 -PotEng = -4017.0244 E_bond = 2.4155 E_angle = 6.7744 -E_dihed = 0.7526 E_impro = 0.0000 E_vdwl = 769.8230 -E_coul = 14716.1565 E_long = -19512.9465 Press = -166.0083 -Volume = 10982.1944 -SHAKE stats (type/ave/delta) on step 985000 - 2 1.09 1.68639e-06 - 4 0.945 0 - 5 1 6.01847e-06 - 6 109.47 0.000452902 ----------------- Step 985000 ----- CPU = 3273.1540 (sec) ---------------- -TotEng = -3365.1046 KinEng = 662.5096 Temp = 305.8600 -PotEng = -4027.6142 E_bond = 0.0640 E_angle = 4.8491 -E_dihed = 0.2100 E_impro = 0.0000 E_vdwl = 804.1532 -E_coul = 14672.4012 E_long = -19509.2917 Press = 717.2987 -Volume = 10765.8438 -SHAKE stats (type/ave/delta) on step 990000 - 2 1.09004 1.77432e-06 - 4 0.945039 0 - 5 1.00004 6.79276e-06 - 6 109.47 0.000592054 ----------------- Step 990000 ----- CPU = 3290.5656 (sec) ---------------- -TotEng = -3294.5564 KinEng = 659.7627 Temp = 304.5918 -PotEng = -3954.3191 E_bond = 0.5266 E_angle = 9.8801 -E_dihed = 0.1395 E_impro = 0.0000 E_vdwl = 738.7344 -E_coul = 14806.1865 E_long = -19509.7862 Press = -98.3892 -Volume = 10852.6056 -SHAKE stats (type/ave/delta) on step 995000 - 2 1.09018 1.00763e-06 - 4 0.945153 0 - 5 1.00016 7.08303e-06 - 6 109.47 0.00063335 ----------------- Step 995000 ----- CPU = 3307.3461 (sec) ---------------- -TotEng = -3346.0623 KinEng = 664.6994 Temp = 306.8709 -PotEng = -4010.7617 E_bond = 0.1569 E_angle = 6.2747 -E_dihed = 1.0554 E_impro = 0.0000 E_vdwl = 768.9541 -E_coul = 14727.3294 E_long = -19514.5321 Press = -68.1230 -Volume = 10937.1449 -SHAKE stats (type/ave/delta) on step 1000000 - 2 1.0899 1.06987e-06 - 4 0.944908 0 - 5 0.999905 6.50027e-06 - 6 109.47 0.000567866 ----------------- Step 1000000 ----- CPU = 3324.0803 (sec) ---------------- -TotEng = -3335.9345 KinEng = 670.0452 Temp = 309.3389 -PotEng = -4005.9797 E_bond = 0.7607 E_angle = 6.9787 -E_dihed = 0.4365 E_impro = 0.0000 E_vdwl = 740.0505 -E_coul = 14758.8310 E_long = -19513.0371 Press = -864.8037 -Volume = 11030.5007 -SHAKE stats (type/ave/delta) on step 1005000 - 2 1.09 1.96515e-06 - 4 0.945001 0 - 5 1 7.21264e-06 - 6 109.47 0.000839253 ----------------- Step 1005000 ----- CPU = 3339.6294 (sec) ---------------- -TotEng = -3405.6036 KinEng = 626.4152 Temp = 289.1963 -PotEng = -4032.0189 E_bond = 2.3026 E_angle = 6.6380 -E_dihed = 1.3000 E_impro = 0.0000 E_vdwl = 795.7986 -E_coul = 14672.2611 E_long = -19510.3192 Press = -207.0952 -Volume = 10974.0796 -SHAKE stats (type/ave/delta) on step 1010000 - 2 1.08992 2.30232e-07 - 4 0.944928 0 - 5 0.999925 3.49164e-06 - 6 109.47 0.000375796 ----------------- Step 1010000 ----- CPU = 3355.1045 (sec) ---------------- -TotEng = -3392.8127 KinEng = 651.9684 Temp = 300.9934 -PotEng = -4044.7811 E_bond = 0.7304 E_angle = 3.7503 -E_dihed = 1.0138 E_impro = 0.0000 E_vdwl = 812.3095 -E_coul = 14650.4680 E_long = -19513.0532 Press = 523.0659 -Volume = 10945.1316 -SHAKE stats (type/ave/delta) on step 1015000 - 2 1.09008 5.32276e-07 - 4 0.945072 0 - 5 1.00008 4.35967e-06 - 6 109.47 0.000436439 ----------------- Step 1015000 ----- CPU = 3370.5008 (sec) ---------------- -TotEng = -3360.9202 KinEng = 663.7846 Temp = 306.4486 -PotEng = -4024.7048 E_bond = 0.0446 E_angle = 5.2158 -E_dihed = 0.3144 E_impro = 0.0000 E_vdwl = 763.6391 -E_coul = 14715.5888 E_long = -19509.5075 Press = -574.3922 -Volume = 11146.0095 -SHAKE stats (type/ave/delta) on step 1020000 - 2 1.09007 1.99796e-07 - 4 0.945063 0 - 5 1.00007 4.21883e-06 - 6 109.47 0.000365174 ----------------- Step 1020000 ----- CPU = 3386.1100 (sec) ---------------- -TotEng = -3350.5375 KinEng = 662.9614 Temp = 306.0685 -PotEng = -4013.4988 E_bond = 0.5463 E_angle = 6.3435 -E_dihed = 0.1099 E_impro = 0.0000 E_vdwl = 731.6794 -E_coul = 14758.8129 E_long = -19510.9908 Press = -734.9811 -Volume = 10855.2749 -SHAKE stats (type/ave/delta) on step 1025000 - 2 1.09005 2.31076e-07 - 4 0.945044 0 - 5 1.00005 3.80861e-06 - 6 109.47 0.000393231 ----------------- Step 1025000 ----- CPU = 3401.6039 (sec) ---------------- -TotEng = -3395.3307 KinEng = 628.6265 Temp = 290.2172 -PotEng = -4023.9572 E_bond = 0.7472 E_angle = 4.9851 -E_dihed = 0.4958 E_impro = 0.0000 E_vdwl = 786.7499 -E_coul = 14697.2491 E_long = -19514.1843 Press = -10.5951 -Volume = 10927.9264 -SHAKE stats (type/ave/delta) on step 1030000 - 2 1.08987 2.42999e-06 - 4 0.944886 0 - 5 0.99988 9.00768e-06 - 6 109.47 0.000771016 ----------------- Step 1030000 ----- CPU = 3418.2726 (sec) ---------------- -TotEng = -3385.1096 KinEng = 634.9682 Temp = 293.1450 -PotEng = -4020.0778 E_bond = 4.0160 E_angle = 3.7214 -E_dihed = 0.3793 E_impro = 0.0000 E_vdwl = 808.5473 -E_coul = 14674.9403 E_long = -19511.6820 Press = 874.8254 -Volume = 10827.0301 -SHAKE stats (type/ave/delta) on step 1035000 - 2 1.08997 1.5781e-07 - 4 0.944977 0 - 5 0.999977 3.45976e-06 - 6 109.47 0.000379373 ----------------- Step 1035000 ----- CPU = 3434.9707 (sec) ---------------- -TotEng = -3370.4042 KinEng = 637.6589 Temp = 294.3872 -PotEng = -4008.0630 E_bond = 0.0328 E_angle = 4.9668 -E_dihed = 1.1785 E_impro = 0.0000 E_vdwl = 811.8652 -E_coul = 14687.1655 E_long = -19513.2720 Press = 825.7880 -Volume = 10991.5196 -SHAKE stats (type/ave/delta) on step 1040000 - 2 1.08997 1.60545e-06 - 4 0.94497 0 - 5 0.999969 8.94629e-06 - 6 109.47 0.000773668 ----------------- Step 1040000 ----- CPU = 3451.7768 (sec) ---------------- -TotEng = -3273.3047 KinEng = 651.1038 Temp = 300.5943 -PotEng = -3924.4085 E_bond = 0.5453 E_angle = 4.5052 -E_dihed = 0.5444 E_impro = 0.0000 E_vdwl = 749.6801 -E_coul = 14833.3043 E_long = -19512.9878 Press = 297.9410 -Volume = 10906.3162 -SHAKE stats (type/ave/delta) on step 1045000 - 2 1.09001 2.19349e-06 - 4 0.945008 0 - 5 1.00001 7.50987e-06 - 6 109.47 0.000579381 ----------------- Step 1045000 ----- CPU = 3468.5544 (sec) ---------------- -TotEng = -3384.9927 KinEng = 668.3864 Temp = 308.5731 -PotEng = -4053.3791 E_bond = 0.1935 E_angle = 4.7901 -E_dihed = 0.4507 E_impro = 0.0000 E_vdwl = 808.6593 -E_coul = 14644.8784 E_long = -19512.3511 Press = 567.8995 -Volume = 10785.0702 -SHAKE stats (type/ave/delta) on step 1050000 - 2 1.08994 4.58257e-07 - 4 0.944945 0 - 5 0.999943 4.57333e-06 - 6 109.47 0.000389319 ----------------- Step 1050000 ----- CPU = 3485.4475 (sec) ---------------- -TotEng = -3290.7460 KinEng = 668.7356 Temp = 308.7343 -PotEng = -3959.4816 E_bond = 0.0012 E_angle = 4.7030 -E_dihed = 1.6461 E_impro = 0.0000 E_vdwl = 756.1983 -E_coul = 14789.1549 E_long = -19511.1851 Press = 369.2330 -Volume = 10841.7662 -SHAKE stats (type/ave/delta) on step 1055000 - 2 1.09002 1.4991e-06 - 4 0.945018 0 - 5 1.00002 1.4464e-05 - 6 109.47 0.000959715 ----------------- Step 1055000 ----- CPU = 3502.3405 (sec) ---------------- -TotEng = -3404.7707 KinEng = 605.0359 Temp = 279.3261 -PotEng = -4009.8066 E_bond = 1.6947 E_angle = 3.4620 -E_dihed = 2.1345 E_impro = 0.0000 E_vdwl = 715.0401 -E_coul = 14779.8242 E_long = -19511.9621 Press = -1290.5563 -Volume = 11092.7701 -SHAKE stats (type/ave/delta) on step 1060000 - 2 1.09005 4.12738e-06 - 4 0.945045 0 - 5 1.00005 1.21373e-05 - 6 109.47 0.00098713 ----------------- Step 1060000 ----- CPU = 3518.9431 (sec) ---------------- -TotEng = -3329.1773 KinEng = 677.6316 Temp = 312.8413 -PotEng = -4006.8089 E_bond = 0.3649 E_angle = 2.1006 -E_dihed = 1.2618 E_impro = 0.0000 E_vdwl = 725.8102 -E_coul = 14773.6722 E_long = -19510.0186 Press = -906.7476 -Volume = 11011.4284 -SHAKE stats (type/ave/delta) on step 1065000 - 2 1.09006 1.03187e-06 - 4 0.945048 0 - 5 1.00005 3.31028e-06 - 6 109.47 0.000355844 ----------------- Step 1065000 ----- CPU = 3535.9057 (sec) ---------------- -TotEng = -3292.6828 KinEng = 650.6679 Temp = 300.3930 -PotEng = -3943.3507 E_bond = 0.4625 E_angle = 4.2768 -E_dihed = 0.8814 E_impro = 0.0000 E_vdwl = 716.3830 -E_coul = 14846.3369 E_long = -19511.6912 Press = -853.1994 -Volume = 11202.1432 -SHAKE stats (type/ave/delta) on step 1070000 - 2 1.09003 3.37427e-06 - 4 0.945024 0 - 5 1.00003 7.6831e-06 - 6 109.47 0.000731212 ----------------- Step 1070000 ----- CPU = 3552.9009 (sec) ---------------- -TotEng = -3319.7073 KinEng = 668.9811 Temp = 308.8476 -PotEng = -3988.6884 E_bond = 1.9548 E_angle = 2.7634 -E_dihed = 0.1550 E_impro = 0.0000 E_vdwl = 733.9441 -E_coul = 14783.3397 E_long = -19510.8454 Press = -1187.6705 -Volume = 11383.7823 -SHAKE stats (type/ave/delta) on step 1075000 - 2 1.09006 1.07642e-06 - 4 0.945051 0 - 5 1.00006 8.48088e-06 - 6 109.47 0.000714341 ----------------- Step 1075000 ----- CPU = 3569.8687 (sec) ---------------- -TotEng = -3348.8589 KinEng = 638.1409 Temp = 294.6097 -PotEng = -3986.9998 E_bond = 2.0618 E_angle = 3.2974 -E_dihed = 1.1527 E_impro = 0.0000 E_vdwl = 803.1858 -E_coul = 14715.3468 E_long = -19512.0444 Press = 1470.7082 -Volume = 10618.7968 -SHAKE stats (type/ave/delta) on step 1080000 - 2 1.0899 6.19231e-07 - 4 0.944915 0 - 5 0.999911 5.20514e-06 - 6 109.47 0.000425038 ----------------- Step 1080000 ----- CPU = 3587.0023 (sec) ---------------- -TotEng = -3401.3303 KinEng = 620.9604 Temp = 286.6780 -PotEng = -4022.2907 E_bond = 1.1706 E_angle = 2.9925 -E_dihed = 0.7511 E_impro = 0.0000 E_vdwl = 795.6886 -E_coul = 14690.2436 E_long = -19513.1370 Press = 105.1777 -Volume = 10996.2246 -SHAKE stats (type/ave/delta) on step 1085000 - 2 1.09004 3.33896e-07 - 4 0.945038 0 - 5 1.00004 5.11649e-06 - 6 109.47 0.000400455 ----------------- Step 1085000 ----- CPU = 3604.0217 (sec) ---------------- -TotEng = -3335.0161 KinEng = 666.3077 Temp = 307.6135 -PotEng = -4001.3239 E_bond = 0.3554 E_angle = 4.0872 -E_dihed = 1.3659 E_impro = 0.0000 E_vdwl = 812.2099 -E_coul = 14692.6965 E_long = -19512.0389 Press = 1247.2647 -Volume = 10769.9253 -SHAKE stats (type/ave/delta) on step 1090000 - 2 1.08987 1.09507e-06 - 4 0.94489 0 - 5 0.999884 7.73473e-06 - 6 109.47 0.000528111 ----------------- Step 1090000 ----- CPU = 3620.8152 (sec) ---------------- -TotEng = -3331.5335 KinEng = 651.2197 Temp = 300.6478 -PotEng = -3982.7532 E_bond = 0.0576 E_angle = 7.6170 -E_dihed = 0.0793 E_impro = 0.0000 E_vdwl = 784.1530 -E_coul = 14738.3369 E_long = -19512.9970 Press = 882.2250 -Volume = 10737.9327 -SHAKE stats (type/ave/delta) on step 1095000 - 2 1.08998 1.93255e-07 - 4 0.944984 0 - 5 0.999984 4.84094e-06 - 6 109.47 0.000366625 ----------------- Step 1095000 ----- CPU = 3637.5849 (sec) ---------------- -TotEng = -3364.2957 KinEng = 627.1892 Temp = 289.5536 -PotEng = -3991.4848 E_bond = 0.0046 E_angle = 4.8962 -E_dihed = 0.2278 E_impro = 0.0000 E_vdwl = 709.5685 -E_coul = 14805.4921 E_long = -19511.6740 Press = -1181.7805 -Volume = 11016.1607 -SHAKE stats (type/ave/delta) on step 1100000 - 2 1.09 4.43377e-07 - 4 0.944999 0 - 5 1 4.89195e-06 - 6 109.47 0.000452464 ----------------- Step 1100000 ----- CPU = 3654.1992 (sec) ---------------- -TotEng = -3348.3353 KinEng = 669.7173 Temp = 309.1875 -PotEng = -4018.0526 E_bond = 0.1335 E_angle = 4.0270 -E_dihed = 1.3650 E_impro = 0.0000 E_vdwl = 862.9679 -E_coul = 14622.5341 E_long = -19509.0801 Press = 2033.3815 -Volume = 10776.6881 -SHAKE stats (type/ave/delta) on step 1105000 - 2 1.08995 1.79439e-07 - 4 0.944955 0 - 5 0.999954 3.76963e-06 - 6 109.47 0.000369681 ----------------- Step 1105000 ----- CPU = 3670.9045 (sec) ---------------- -TotEng = -3369.9315 KinEng = 638.0375 Temp = 294.5620 -PotEng = -4007.9690 E_bond = 0.9001 E_angle = 2.9934 -E_dihed = 1.7704 E_impro = 0.0000 E_vdwl = 777.1987 -E_coul = 14719.4595 E_long = -19510.2910 Press = -26.5930 -Volume = 10954.1201 -SHAKE stats (type/ave/delta) on step 1110000 - 2 1.08991 1.66546e-06 - 4 0.944924 0 - 5 0.99992 7.54965e-06 - 6 109.47 0.00113139 ----------------- Step 1110000 ----- CPU = 3687.4875 (sec) ---------------- -TotEng = -3368.1646 KinEng = 642.9638 Temp = 296.8363 -PotEng = -4011.1284 E_bond = 0.2098 E_angle = 3.3205 -E_dihed = 0.0687 E_impro = 0.0000 E_vdwl = 813.6299 -E_coul = 14684.9848 E_long = -19513.3421 Press = 931.7420 -Volume = 10917.7804 -SHAKE stats (type/ave/delta) on step 1115000 - 2 1.08995 4.6271e-07 - 4 0.944957 0 - 5 0.999956 3.65242e-06 - 6 109.47 0.000342351 ----------------- Step 1115000 ----- CPU = 3704.4654 (sec) ---------------- -TotEng = -3288.3560 KinEng = 693.0133 Temp = 319.9426 -PotEng = -3981.3693 E_bond = 1.6834 E_angle = 3.2836 -E_dihed = 0.5437 E_impro = 0.0000 E_vdwl = 778.0980 -E_coul = 14745.3961 E_long = -19510.3742 Press = 406.3824 -Volume = 10990.9635 -SHAKE stats (type/ave/delta) on step 1120000 - 2 1.08989 3.1009e-06 - 4 0.944904 0 - 5 0.999899 6.58029e-06 - 6 109.47 0.000524954 ----------------- Step 1120000 ----- CPU = 3721.4808 (sec) ---------------- -TotEng = -3333.3587 KinEng = 644.3053 Temp = 297.4556 -PotEng = -3977.6640 E_bond = 0.6004 E_angle = 3.2146 -E_dihed = 0.8077 E_impro = 0.0000 E_vdwl = 733.2917 -E_coul = 14797.7046 E_long = -19513.2830 Press = -623.4898 -Volume = 11089.1623 -SHAKE stats (type/ave/delta) on step 1125000 - 2 1.08997 7.76801e-07 - 4 0.944976 0 - 5 0.999975 5.2992e-06 - 6 109.47 0.000779213 ----------------- Step 1125000 ----- CPU = 3738.4739 (sec) ---------------- -TotEng = -3345.5193 KinEng = 647.6602 Temp = 299.0044 -PotEng = -3993.1794 E_bond = 0.2498 E_angle = 3.7415 -E_dihed = 0.2248 E_impro = 0.0000 E_vdwl = 698.9968 -E_coul = 14814.8534 E_long = -19511.2457 Press = -1534.5977 -Volume = 11077.3247 -SHAKE stats (type/ave/delta) on step 1130000 - 2 1.08993 1.16445e-06 - 4 0.944942 0 - 5 0.999939 5.37528e-06 - 6 109.47 0.000633395 ----------------- Step 1130000 ----- CPU = 3753.7358 (sec) ---------------- -TotEng = -3372.4132 KinEng = 635.0673 Temp = 293.1907 -PotEng = -4007.4805 E_bond = 0.0849 E_angle = 4.4872 -E_dihed = 0.6838 E_impro = 0.0000 E_vdwl = 781.5163 -E_coul = 14717.9534 E_long = -19512.2060 Press = 33.2022 -Volume = 10933.4002 -SHAKE stats (type/ave/delta) on step 1135000 - 2 1.08996 7.34625e-07 - 4 0.944962 8.88178e-16 - 5 0.999961 4.34625e-06 - 6 109.47 0.000392335 ----------------- Step 1135000 ----- CPU = 3769.0756 (sec) ---------------- -TotEng = -3341.8544 KinEng = 616.9470 Temp = 284.8252 -PotEng = -3958.8015 E_bond = 0.9916 E_angle = 2.4229 -E_dihed = 0.0135 E_impro = 0.0000 E_vdwl = 760.8255 -E_coul = 14786.3417 E_long = -19509.3967 Press = -608.2269 -Volume = 11360.6386 -SHAKE stats (type/ave/delta) on step 1140000 - 2 1.09 1.05523e-06 - 4 0.945001 0 - 5 1 9.23361e-06 - 6 109.47 0.000869654 ----------------- Step 1140000 ----- CPU = 3784.1045 (sec) ---------------- -TotEng = -3368.3961 KinEng = 617.4675 Temp = 285.0654 -PotEng = -3985.8636 E_bond = 0.0983 E_angle = 2.0778 -E_dihed = 0.6955 E_impro = 0.0000 E_vdwl = 801.9431 -E_coul = 14720.4052 E_long = -19511.0834 Press = 571.3322 -Volume = 11045.5558 -SHAKE stats (type/ave/delta) on step 1145000 - 2 1.08994 9.65497e-07 - 4 0.944945 0 - 5 0.999942 6.25808e-06 - 6 109.47 0.000438534 ----------------- Step 1145000 ----- CPU = 3799.1805 (sec) ---------------- -TotEng = -3373.0419 KinEng = 632.0667 Temp = 291.8054 -PotEng = -4005.1086 E_bond = 0.3375 E_angle = 3.9502 -E_dihed = 1.0084 E_impro = 0.0000 E_vdwl = 771.4400 -E_coul = 14732.3274 E_long = -19514.1721 Press = -158.2400 -Volume = 11107.7545 -SHAKE stats (type/ave/delta) on step 1150000 - 2 1.08999 5.131e-07 - 4 0.944992 1.88738e-15 - 5 0.999994 8.2536e-06 - 6 109.47 0.000709164 ----------------- Step 1150000 ----- CPU = 3814.5104 (sec) ---------------- -TotEng = -3373.7755 KinEng = 619.1284 Temp = 285.8322 -PotEng = -3992.9039 E_bond = 1.0400 E_angle = 5.6397 -E_dihed = 1.8905 E_impro = 0.0000 E_vdwl = 832.5430 -E_coul = 14679.2841 E_long = -19513.3012 Press = 1300.7369 -Volume = 10896.3282 -SHAKE stats (type/ave/delta) on step 1155000 - 2 1.08998 2.81731e-07 - 4 0.944983 0 - 5 0.999983 4.55541e-06 - 6 109.47 0.000406449 ----------------- Step 1155000 ----- CPU = 3831.3486 (sec) ---------------- -TotEng = -3320.4402 KinEng = 677.7773 Temp = 312.9086 -PotEng = -3998.2176 E_bond = 0.0796 E_angle = 4.4925 -E_dihed = 1.4804 E_impro = 0.0000 E_vdwl = 742.2807 -E_coul = 14765.2557 E_long = -19511.8065 Press = -378.9208 -Volume = 11024.5726 -SHAKE stats (type/ave/delta) on step 1160000 - 2 1.08995 1.94504e-07 - 4 0.944956 0 - 5 0.999954 6.03031e-06 - 6 109.47 0.000557431 ----------------- Step 1160000 ----- CPU = 3848.0473 (sec) ---------------- -TotEng = -3384.1420 KinEng = 646.7366 Temp = 298.5781 -PotEng = -4030.8787 E_bond = 1.2922 E_angle = 3.6336 -E_dihed = 0.6642 E_impro = 0.0000 E_vdwl = 774.0262 -E_coul = 14703.1859 E_long = -19513.6807 Press = -449.3731 -Volume = 10984.3956 -SHAKE stats (type/ave/delta) on step 1165000 - 2 1.09005 6.77899e-07 - 4 0.945047 0 - 5 1.00005 4.91017e-06 - 6 109.47 0.000419245 ----------------- Step 1165000 ----- CPU = 3864.7027 (sec) ---------------- -TotEng = -3382.5485 KinEng = 631.6326 Temp = 291.6050 -PotEng = -4014.1811 E_bond = 0.8381 E_angle = 3.4383 -E_dihed = 1.5109 E_impro = 0.0000 E_vdwl = 781.6965 -E_coul = 14706.9612 E_long = -19508.6261 Press = 278.8786 -Volume = 10834.3641 -SHAKE stats (type/ave/delta) on step 1170000 - 2 1.09004 4.84051e-06 - 4 0.945037 0 - 5 1.00004 1.02316e-05 - 6 109.47 0.00105991 ----------------- Step 1170000 ----- CPU = 3881.4180 (sec) ---------------- -TotEng = -3311.9874 KinEng = 686.2488 Temp = 316.8196 -PotEng = -3998.2361 E_bond = 0.2613 E_angle = 3.6137 -E_dihed = 0.1075 E_impro = 0.0000 E_vdwl = 806.5755 -E_coul = 14702.2188 E_long = -19511.0129 Press = 761.1371 -Volume = 11144.5268 -SHAKE stats (type/ave/delta) on step 1175000 - 2 1.08988 1.10829e-07 - 4 0.944897 0 - 5 0.999892 3.83384e-06 - 6 109.47 0.000410323 ----------------- Step 1175000 ----- CPU = 3898.4202 (sec) ---------------- -TotEng = -3397.6386 KinEng = 646.0376 Temp = 298.2553 -PotEng = -4043.6761 E_bond = 0.9357 E_angle = 3.4710 -E_dihed = 1.1700 E_impro = 0.0000 E_vdwl = 826.5833 -E_coul = 14635.1816 E_long = -19511.0179 Press = 895.7734 -Volume = 10954.2095 -SHAKE stats (type/ave/delta) on step 1180000 - 2 1.09002 7.4665e-08 - 4 0.945019 0 - 5 1.00002 3.60447e-06 - 6 109.47 0.00035227 ----------------- Step 1180000 ----- CPU = 3914.9005 (sec) ---------------- -TotEng = -3392.0756 KinEng = 624.6864 Temp = 288.3982 -PotEng = -4016.7620 E_bond = 1.4624 E_angle = 6.5574 -E_dihed = 0.5544 E_impro = 0.0000 E_vdwl = 789.9243 -E_coul = 14696.2613 E_long = -19511.5219 Press = 240.8995 -Volume = 10941.4643 -SHAKE stats (type/ave/delta) on step 1185000 - 2 1.08989 5.39783e-07 - 4 0.944907 0 - 5 0.999902 5.24482e-06 - 6 109.47 0.000510786 ----------------- Step 1185000 ----- CPU = 3931.8123 (sec) ---------------- -TotEng = -3345.1798 KinEng = 659.4803 Temp = 304.4614 -PotEng = -4004.6600 E_bond = 2.3729 E_angle = 3.0451 -E_dihed = 0.7623 E_impro = 0.0000 E_vdwl = 778.3638 -E_coul = 14718.5805 E_long = -19507.7847 Press = -246.8744 -Volume = 11054.9352 -SHAKE stats (type/ave/delta) on step 1190000 - 2 1.09002 1.72864e-06 - 4 0.945016 0 - 5 1.00002 9.68487e-06 - 6 109.47 0.000661467 ----------------- Step 1190000 ----- CPU = 3949.2462 (sec) ---------------- -TotEng = -3405.1588 KinEng = 644.6273 Temp = 297.6043 -PotEng = -4049.7861 E_bond = 1.2120 E_angle = 4.0080 -E_dihed = 0.1205 E_impro = 0.0000 E_vdwl = 798.0915 -E_coul = 14661.4507 E_long = -19514.6688 Press = 616.8582 -Volume = 10728.1553 -SHAKE stats (type/ave/delta) on step 1195000 - 2 1.08994 1.49423e-08 - 4 0.944949 0 - 5 0.999947 3.33822e-06 - 6 109.47 0.000347507 ----------------- Step 1195000 ----- CPU = 3966.2544 (sec) ---------------- -TotEng = -3283.1730 KinEng = 690.2987 Temp = 318.6893 -PotEng = -3973.4717 E_bond = 0.2421 E_angle = 3.4023 -E_dihed = 0.2471 E_impro = 0.0000 E_vdwl = 716.8168 -E_coul = 14815.2863 E_long = -19509.4663 Press = -636.6806 -Volume = 10989.3255 -SHAKE stats (type/ave/delta) on step 1200000 - 2 1.09 5.62928e-06 - 4 0.945 0 - 5 1 1.01931e-05 - 6 109.47 0.000924627 ----------------- Step 1200000 ----- CPU = 3982.9274 (sec) ---------------- -TotEng = -3308.8549 KinEng = 661.0150 Temp = 305.1699 -PotEng = -3969.8698 E_bond = 0.2198 E_angle = 3.3275 -E_dihed = 2.8080 E_impro = 0.0000 E_vdwl = 773.2927 -E_coul = 14761.0371 E_long = -19510.5549 Press = 193.1085 -Volume = 10918.9355 -SHAKE stats (type/ave/delta) on step 1205000 - 2 1.09 4.30655e-06 - 4 0.944999 0 - 5 0.999999 9.95687e-06 - 6 109.47 0.000722258 ----------------- Step 1205000 ----- CPU = 3999.7566 (sec) ---------------- -TotEng = -3380.6383 KinEng = 639.6126 Temp = 295.2891 -PotEng = -4020.2509 E_bond = 0.1324 E_angle = 1.5035 -E_dihed = 0.2375 E_impro = 0.0000 E_vdwl = 752.1792 -E_coul = 14738.3974 E_long = -19512.7009 Press = -862.2393 -Volume = 11148.9961 -SHAKE stats (type/ave/delta) on step 1210000 - 2 1.09005 2.94467e-06 - 4 0.945046 0 - 5 1.00005 7.21542e-06 - 6 109.47 0.000662178 ----------------- Step 1210000 ----- CPU = 4016.6558 (sec) ---------------- -TotEng = -3364.2416 KinEng = 625.1513 Temp = 288.6128 -PotEng = -3989.3929 E_bond = 1.0165 E_angle = 2.4118 -E_dihed = 0.1444 E_impro = 0.0000 E_vdwl = 758.9397 -E_coul = 14760.5767 E_long = -19512.4820 Press = -239.7055 -Volume = 11008.1937 -SHAKE stats (type/ave/delta) on step 1215000 - 2 1.08983 2.39807e-07 - 4 0.944849 0 - 5 0.999841 5.0137e-06 - 6 109.47 0.000436183 ----------------- Step 1215000 ----- CPU = 4033.6234 (sec) ---------------- -TotEng = -3408.1003 KinEng = 657.8813 Temp = 303.7232 -PotEng = -4065.9816 E_bond = 0.6003 E_angle = 2.9213 -E_dihed = 1.1005 E_impro = 0.0000 E_vdwl = 729.6357 -E_coul = 14712.1585 E_long = -19512.3980 Press = -1390.3027 -Volume = 11051.8268 -SHAKE stats (type/ave/delta) on step 1220000 - 2 1.09003 1.83882e-06 - 4 0.945024 0 - 5 1.00003 1.06825e-05 - 6 109.47 0.00117741 ----------------- Step 1220000 ----- CPU = 4050.6162 (sec) ---------------- -TotEng = -3328.7190 KinEng = 683.9196 Temp = 315.7443 -PotEng = -4012.6386 E_bond = 0.2421 E_angle = 1.7851 -E_dihed = 0.2643 E_impro = 0.0000 E_vdwl = 772.6352 -E_coul = 14724.5487 E_long = -19512.1141 Press = 285.2872 -Volume = 10856.8285 -SHAKE stats (type/ave/delta) on step 1225000 - 2 1.08993 1.168e-06 - 4 0.944943 0 - 5 0.999941 5.14157e-06 - 6 109.47 0.000586277 ----------------- Step 1225000 ----- CPU = 4067.5323 (sec) ---------------- -TotEng = -3305.1207 KinEng = 665.0008 Temp = 307.0101 -PotEng = -3970.1215 E_bond = 0.8073 E_angle = 3.2496 -E_dihed = 0.8047 E_impro = 0.0000 E_vdwl = 715.2011 -E_coul = 14824.3346 E_long = -19514.5188 Press = -878.0762 -Volume = 10967.0153 -SHAKE stats (type/ave/delta) on step 1230000 - 2 1.0899 5.26142e-07 - 4 0.944912 0 - 5 0.999908 4.20872e-06 - 6 109.47 0.000425138 ----------------- Step 1230000 ----- CPU = 4084.7170 (sec) ---------------- -TotEng = -3352.9715 KinEng = 655.9245 Temp = 302.8198 -PotEng = -4008.8959 E_bond = 0.1280 E_angle = 4.6325 -E_dihed = 0.3735 E_impro = 0.0000 E_vdwl = 783.6233 -E_coul = 14713.8541 E_long = -19511.5073 Press = 392.2416 -Volume = 10901.1386 -SHAKE stats (type/ave/delta) on step 1235000 - 2 1.09007 1.09587e-06 - 4 0.94506 1.22125e-15 - 5 1.00006 6.34984e-06 - 6 109.47 0.00055815 ----------------- Step 1235000 ----- CPU = 4101.8286 (sec) ---------------- -TotEng = -3375.5771 KinEng = 638.6807 Temp = 294.8589 -PotEng = -4014.2578 E_bond = 0.9128 E_angle = 2.4461 -E_dihed = 0.1050 E_impro = 0.0000 E_vdwl = 746.4149 -E_coul = 14745.2348 E_long = -19509.3714 Press = -753.5233 -Volume = 10922.3051 -SHAKE stats (type/ave/delta) on step 1240000 - 2 1.09008 5.31575e-06 - 4 0.945068 0 - 5 1.00007 9.03351e-06 - 6 109.47 0.000771018 ----------------- Step 1240000 ----- CPU = 4118.8085 (sec) ---------------- -TotEng = -3307.3720 KinEng = 673.3710 Temp = 310.8744 -PotEng = -3980.7430 E_bond = 0.5832 E_angle = 1.3126 -E_dihed = 0.0459 E_impro = 0.0000 E_vdwl = 812.4842 -E_coul = 14713.9100 E_long = -19509.0790 Press = 940.8002 -Volume = 11038.6618 -SHAKE stats (type/ave/delta) on step 1245000 - 2 1.09005 2.22863e-06 - 4 0.945041 0 - 5 1.00004 1.08672e-05 - 6 109.47 0.000607471 ----------------- Step 1245000 ----- CPU = 4135.3744 (sec) ---------------- -TotEng = -3329.2929 KinEng = 650.1761 Temp = 300.1660 -PotEng = -3979.4690 E_bond = 0.1792 E_angle = 2.9720 -E_dihed = 1.2032 E_impro = 0.0000 E_vdwl = 782.8168 -E_coul = 14745.3584 E_long = -19511.9986 Press = 357.8996 -Volume = 11034.5208 -SHAKE stats (type/ave/delta) on step 1250000 - 2 1.09003 1.75233e-06 - 4 0.945026 0 - 5 1.00003 1.87382e-05 - 6 109.47 0.00240497 ----------------- Step 1250000 ----- CPU = 4151.6819 (sec) ---------------- -TotEng = -3377.1064 KinEng = 642.1419 Temp = 296.4568 -PotEng = -4019.2483 E_bond = 0.2348 E_angle = 2.6435 -E_dihed = 0.0900 E_impro = 0.0000 E_vdwl = 805.1487 -E_coul = 14686.0317 E_long = -19513.3970 Press = 397.5666 -Volume = 11006.9292 -SHAKE stats (type/ave/delta) on step 1255000 - 2 1.09014 3.96723e-08 - 4 0.945124 0 - 5 1.00013 3.76994e-06 - 6 109.47 0.000346836 ----------------- Step 1255000 ----- CPU = 4166.5620 (sec) ---------------- -TotEng = -3330.0573 KinEng = 650.1238 Temp = 300.1418 -PotEng = -3980.1811 E_bond = 0.9421 E_angle = 2.8057 -E_dihed = 1.9481 E_impro = 0.0000 E_vdwl = 794.8077 -E_coul = 14729.4919 E_long = -19510.1766 Press = 369.7460 -Volume = 11173.8471 -SHAKE stats (type/ave/delta) on step 1260000 - 2 1.08992 2.19627e-06 - 4 0.944927 0 - 5 0.999925 7.15442e-06 - 6 109.47 0.000713246 ----------------- Step 1260000 ----- CPU = 4181.6751 (sec) ---------------- -TotEng = -3340.0391 KinEng = 656.3663 Temp = 303.0238 -PotEng = -3996.4055 E_bond = 0.3397 E_angle = 4.7720 -E_dihed = 0.7802 E_impro = 0.0000 E_vdwl = 799.5178 -E_coul = 14712.6268 E_long = -19514.4420 Press = 858.6152 -Volume = 10824.5699 -SHAKE stats (type/ave/delta) on step 1265000 - 2 1.09001 6.50018e-07 - 4 0.945006 0 - 5 1.00001 8.16393e-06 - 6 109.47 0.000631302 ----------------- Step 1265000 ----- CPU = 4196.9885 (sec) ---------------- -TotEng = -3317.4314 KinEng = 692.5194 Temp = 319.7145 -PotEng = -4009.9507 E_bond = 0.0599 E_angle = 5.8964 -E_dihed = 1.5204 E_impro = 0.0000 E_vdwl = 696.2283 -E_coul = 14797.1459 E_long = -19510.8016 Press = -1180.5719 -Volume = 10843.3225 -SHAKE stats (type/ave/delta) on step 1270000 - 2 1.09005 3.32452e-06 - 4 0.945041 0 - 5 1.00004 1.23018e-05 - 6 109.47 0.00132588 ----------------- Step 1270000 ----- CPU = 4212.2533 (sec) ---------------- -TotEng = -3354.0268 KinEng = 644.7746 Temp = 297.6723 -PotEng = -3998.8014 E_bond = 0.2350 E_angle = 3.7200 -E_dihed = 0.1696 E_impro = 0.0000 E_vdwl = 795.9048 -E_coul = 14713.7330 E_long = -19512.5638 Press = 755.5971 -Volume = 10779.9053 -SHAKE stats (type/ave/delta) on step 1275000 - 2 1.09012 1.22915e-06 - 4 0.945106 0 - 5 1.00011 4.27305e-06 - 6 109.47 0.000381594 ----------------- Step 1275000 ----- CPU = 4227.4729 (sec) ---------------- -TotEng = -3339.5825 KinEng = 663.3894 Temp = 306.2662 -PotEng = -4002.9719 E_bond = 0.2896 E_angle = 1.4150 -E_dihed = 0.1048 E_impro = 0.0000 E_vdwl = 762.9918 -E_coul = 14744.6096 E_long = -19512.3827 Press = 51.3486 -Volume = 10876.8331 -SHAKE stats (type/ave/delta) on step 1280000 - 2 1.08993 1.10275e-07 - 4 0.944938 0 - 5 0.999935 3.61685e-06 - 6 109.47 0.000349043 ----------------- Step 1280000 ----- CPU = 4244.5302 (sec) ---------------- -TotEng = -3327.3115 KinEng = 639.4149 Temp = 295.1979 -PotEng = -3966.7264 E_bond = 0.8477 E_angle = 4.1561 -E_dihed = 0.2279 E_impro = 0.0000 E_vdwl = 727.7035 -E_coul = 14809.3814 E_long = -19509.0429 Press = -539.7441 -Volume = 10932.8841 -SHAKE stats (type/ave/delta) on step 1285000 - 2 1.08998 1.33599e-07 - 4 0.94498 0 - 5 0.999979 3.53295e-06 - 6 109.47 0.000381119 ----------------- Step 1285000 ----- CPU = 4261.8270 (sec) ---------------- -TotEng = -3309.7965 KinEng = 681.8449 Temp = 314.7865 -PotEng = -3991.6414 E_bond = 0.4160 E_angle = 3.3326 -E_dihed = 0.3573 E_impro = 0.0000 E_vdwl = 699.4438 -E_coul = 14815.9830 E_long = -19511.1742 Press = -1412.7923 -Volume = 11013.2291 -SHAKE stats (type/ave/delta) on step 1290000 - 2 1.09007 5.1326e-07 - 4 0.94506 0 - 5 1.00006 8.5538e-06 - 6 109.47 0.000485333 ----------------- Step 1290000 ----- CPU = 4279.0419 (sec) ---------------- -TotEng = -3286.5769 KinEng = 651.0955 Temp = 300.5905 -PotEng = -3937.6724 E_bond = 0.5045 E_angle = 2.5481 -E_dihed = 1.2859 E_impro = 0.0000 E_vdwl = 744.1147 -E_coul = 14825.3852 E_long = -19511.5109 Press = -115.0227 -Volume = 11103.2531 -SHAKE stats (type/ave/delta) on step 1295000 - 2 1.08984 9.5923e-07 - 4 0.94486 0 - 5 0.999851 4.201e-06 - 6 109.47 0.000424283 ----------------- Step 1295000 ----- CPU = 4295.9445 (sec) ---------------- -TotEng = -3360.6946 KinEng = 607.9673 Temp = 280.6795 -PotEng = -3968.6618 E_bond = 0.0711 E_angle = 2.1179 -E_dihed = 1.3436 E_impro = 0.0000 E_vdwl = 782.3572 -E_coul = 14757.2147 E_long = -19511.7664 Press = 237.2891 -Volume = 10939.0622 -SHAKE stats (type/ave/delta) on step 1300000 - 2 1.09 8.10765e-08 - 4 0.945 0 - 5 1 3.46997e-06 - 6 109.47 0.000328789 ----------------- Step 1300000 ----- CPU = 4313.0608 (sec) ---------------- -TotEng = -3292.9692 KinEng = 652.6199 Temp = 301.2942 -PotEng = -3945.5891 E_bond = 0.0114 E_angle = 4.0290 -E_dihed = 0.3009 E_impro = 0.0000 E_vdwl = 711.2669 -E_coul = 14847.0658 E_long = -19508.2631 Press = -937.9886 -Volume = 11111.8658 -SHAKE stats (type/ave/delta) on step 1305000 - 2 1.08992 1.99337e-07 - 4 0.944929 1.55431e-15 - 5 0.999925 4.63987e-06 - 6 109.47 0.000447061 ----------------- Step 1305000 ----- CPU = 4330.3516 (sec) ---------------- -TotEng = -3329.5120 KinEng = 639.3403 Temp = 295.1634 -PotEng = -3968.8523 E_bond = 0.5207 E_angle = 3.2695 -E_dihed = 0.0771 E_impro = 0.0000 E_vdwl = 773.8483 -E_coul = 14766.5800 E_long = -19513.1478 Press = -62.8292 -Volume = 11190.0635 -SHAKE stats (type/ave/delta) on step 1310000 - 2 1.08996 2.7475e-07 - 4 0.944966 0 - 5 0.999964 4.62268e-06 - 6 109.47 0.0003615 ----------------- Step 1310000 ----- CPU = 4347.7385 (sec) ---------------- -TotEng = -3345.9710 KinEng = 635.8105 Temp = 293.5338 -PotEng = -3981.7815 E_bond = 0.0958 E_angle = 6.7976 -E_dihed = 0.1157 E_impro = 0.0000 E_vdwl = 792.7906 -E_coul = 14731.6454 E_long = -19513.2265 Press = 538.5291 -Volume = 11018.6303 -SHAKE stats (type/ave/delta) on step 1315000 - 2 1.08994 8.09638e-07 - 4 0.944946 0 - 5 0.999944 4.06715e-06 - 6 109.47 0.000408182 ----------------- Step 1315000 ----- CPU = 4364.7805 (sec) ---------------- -TotEng = -3249.2563 KinEng = 667.4977 Temp = 308.1628 -PotEng = -3916.7540 E_bond = 0.2753 E_angle = 5.4248 -E_dihed = 0.1912 E_impro = 0.0000 E_vdwl = 743.4788 -E_coul = 14845.3627 E_long = -19511.4869 Press = 398.7626 -Volume = 10941.3865 -SHAKE stats (type/ave/delta) on step 1320000 - 2 1.09 2.49049e-07 - 4 0.945002 0 - 5 1 4.61368e-06 - 6 109.47 0.000476868 ----------------- Step 1320000 ----- CPU = 4381.5448 (sec) ---------------- -TotEng = -3341.9017 KinEng = 639.8268 Temp = 295.3880 -PotEng = -3981.7285 E_bond = 1.4238 E_angle = 4.5686 -E_dihed = 1.5789 E_impro = 0.0000 E_vdwl = 703.0048 -E_coul = 14820.1874 E_long = -19512.4919 Press = -1583.4236 -Volume = 11164.2960 -SHAKE stats (type/ave/delta) on step 1325000 - 2 1.08996 1.64601e-06 - 4 0.944969 0 - 5 0.999969 1.19193e-05 - 6 109.47 0.000934042 ----------------- Step 1325000 ----- CPU = 4398.0755 (sec) ---------------- -TotEng = -3312.6059 KinEng = 680.6177 Temp = 314.2199 -PotEng = -3993.2236 E_bond = 0.5983 E_angle = 3.6581 -E_dihed = 1.3102 E_impro = 0.0000 E_vdwl = 810.0835 -E_coul = 14702.6151 E_long = -19511.4888 Press = 542.9704 -Volume = 11001.0002 -SHAKE stats (type/ave/delta) on step 1330000 - 2 1.09009 2.15071e-06 - 4 0.945078 0 - 5 1.00008 6.44079e-06 - 6 109.47 0.000484171 ----------------- Step 1330000 ----- CPU = 4414.7991 (sec) ---------------- -TotEng = -3320.0241 KinEng = 678.9788 Temp = 313.4633 -PotEng = -3999.0028 E_bond = 0.4529 E_angle = 1.6625 -E_dihed = 0.0884 E_impro = 0.0000 E_vdwl = 785.8691 -E_coul = 14725.7948 E_long = -19512.8705 Press = 497.8118 -Volume = 10810.0197 -SHAKE stats (type/ave/delta) on step 1335000 - 2 1.09002 5.11293e-07 - 4 0.945017 0 - 5 1.00002 7.00015e-06 - 6 109.47 0.000701367 ----------------- Step 1335000 ----- CPU = 4431.5764 (sec) ---------------- -TotEng = -3346.6344 KinEng = 628.6727 Temp = 290.2385 -PotEng = -3975.3071 E_bond = 0.5108 E_angle = 4.2151 -E_dihed = 1.5910 E_impro = 0.0000 E_vdwl = 765.2717 -E_coul = 14766.7463 E_long = -19513.6421 Press = -187.2133 -Volume = 11058.6043 -SHAKE stats (type/ave/delta) on step 1340000 - 2 1.09013 2.01836e-07 - 4 0.945115 0 - 5 1.00012 4.20579e-06 - 6 109.47 0.000384135 ----------------- Step 1340000 ----- CPU = 4447.9709 (sec) ---------------- -TotEng = -3379.6473 KinEng = 667.1140 Temp = 307.9857 -PotEng = -4046.7613 E_bond = 0.5782 E_angle = 5.1320 -E_dihed = 0.3365 E_impro = 0.0000 E_vdwl = 746.0514 -E_coul = 14713.8993 E_long = -19512.7587 Press = -1040.7709 -Volume = 11032.1502 -SHAKE stats (type/ave/delta) on step 1345000 - 2 1.09007 1.28196e-06 - 4 0.945057 0 - 5 1.00006 1.67316e-05 - 6 109.47 0.00133545 ----------------- Step 1345000 ----- CPU = 4465.2698 (sec) ---------------- -TotEng = -3343.7795 KinEng = 648.6506 Temp = 299.4617 -PotEng = -3992.4301 E_bond = 0.1684 E_angle = 1.6593 -E_dihed = 0.4351 E_impro = 0.0000 E_vdwl = 737.0015 -E_coul = 14778.8537 E_long = -19510.5481 Press = -648.6633 -Volume = 11012.2338 -SHAKE stats (type/ave/delta) on step 1350000 - 2 1.08994 1.49856e-06 - 4 0.944946 0 - 5 0.999943 7.90197e-06 - 6 109.47 0.000648912 ----------------- Step 1350000 ----- CPU = 4481.8588 (sec) ---------------- -TotEng = -3335.5277 KinEng = 656.5740 Temp = 303.1197 -PotEng = -3992.1016 E_bond = 0.4678 E_angle = 3.2575 -E_dihed = 0.6200 E_impro = 0.0000 E_vdwl = 804.2716 -E_coul = 14711.4991 E_long = -19512.2175 Press = 887.8891 -Volume = 10938.6673 -SHAKE stats (type/ave/delta) on step 1355000 - 2 1.08988 1.26019e-07 - 4 0.944895 0 - 5 0.99989 4.2558e-06 - 6 109.47 0.000375147 ----------------- Step 1355000 ----- CPU = 4498.5783 (sec) ---------------- -TotEng = -3274.7270 KinEng = 645.3893 Temp = 297.9560 -PotEng = -3920.1163 E_bond = 0.5614 E_angle = 1.7896 -E_dihed = 1.1020 E_impro = 0.0000 E_vdwl = 762.4661 -E_coul = 14826.1755 E_long = -19512.2109 Press = 475.7372 -Volume = 10999.0791 -SHAKE stats (type/ave/delta) on step 1360000 - 2 1.09002 2.07039e-06 - 4 0.945014 0 - 5 1.00002 5.22601e-06 - 6 109.47 0.000569496 ----------------- Step 1360000 ----- CPU = 4515.5054 (sec) ---------------- -TotEng = -3336.4621 KinEng = 630.7791 Temp = 291.2110 -PotEng = -3967.2412 E_bond = 0.5600 E_angle = 2.6657 -E_dihed = 0.6278 E_impro = 0.0000 E_vdwl = 750.9996 -E_coul = 14790.6575 E_long = -19512.7517 Press = -529.0266 -Volume = 11257.8501 -SHAKE stats (type/ave/delta) on step 1365000 - 2 1.08991 2.37986e-06 - 4 0.944919 0 - 5 0.999916 6.11161e-06 - 6 109.47 0.000629377 ----------------- Step 1365000 ----- CPU = 4532.4707 (sec) ---------------- -TotEng = -3371.2948 KinEng = 640.6440 Temp = 295.7653 -PotEng = -4011.9389 E_bond = 0.2083 E_angle = 2.2509 -E_dihed = 0.6433 E_impro = 0.0000 E_vdwl = 771.5768 -E_coul = 14724.9144 E_long = -19511.5326 Press = -163.9446 -Volume = 11037.3395 -SHAKE stats (type/ave/delta) on step 1370000 - 2 1.09004 2.09123e-07 - 4 0.945033 0 - 5 1.00004 3.72823e-06 - 6 109.47 0.000395174 ----------------- Step 1370000 ----- CPU = 4549.3568 (sec) ---------------- -TotEng = -3371.1083 KinEng = 637.4177 Temp = 294.2758 -PotEng = -4008.5260 E_bond = 0.5209 E_angle = 2.5176 -E_dihed = 1.7553 E_impro = 0.0000 E_vdwl = 787.5859 -E_coul = 14709.7804 E_long = -19510.6861 Press = 473.6130 -Volume = 10909.3442 -SHAKE stats (type/ave/delta) on step 1375000 - 2 1.08993 2.94153e-06 - 4 0.94494 0 - 5 0.999938 1.03332e-05 - 6 109.47 0.00128791 ----------------- Step 1375000 ----- CPU = 4566.1073 (sec) ---------------- -TotEng = -3376.3117 KinEng = 627.3979 Temp = 289.6500 -PotEng = -4003.7095 E_bond = 1.0980 E_angle = 2.8043 -E_dihed = 2.1035 E_impro = 0.0000 E_vdwl = 724.4394 -E_coul = 14777.4704 E_long = -19511.6251 Press = -573.2851 -Volume = 10849.4711 -SHAKE stats (type/ave/delta) on step 1380000 - 2 1.09002 1.07135e-06 - 4 0.945018 0 - 5 1.00002 8.43701e-06 - 6 109.47 0.000660947 ----------------- Step 1380000 ----- CPU = 4581.5782 (sec) ---------------- -TotEng = -3305.0042 KinEng = 664.6208 Temp = 306.8346 -PotEng = -3969.6249 E_bond = 0.2277 E_angle = 3.5079 -E_dihed = 1.9744 E_impro = 0.0000 E_vdwl = 798.6114 -E_coul = 14739.7758 E_long = -19513.7221 Press = 633.0909 -Volume = 11138.7893 -SHAKE stats (type/ave/delta) on step 1385000 - 2 1.09011 1.81331e-08 - 4 0.945095 0 - 5 1.0001 3.51298e-06 - 6 109.47 0.000352294 ----------------- Step 1385000 ----- CPU = 4597.6372 (sec) ---------------- -TotEng = -3336.5212 KinEng = 655.6242 Temp = 302.6812 -PotEng = -3992.1453 E_bond = 0.1235 E_angle = 4.9787 -E_dihed = 0.4289 E_impro = 0.0000 E_vdwl = 722.7586 -E_coul = 14791.9395 E_long = -19512.3745 Press = -976.7929 -Volume = 11060.4769 -SHAKE stats (type/ave/delta) on step 1390000 - 2 1.08994 5.10765e-07 - 4 0.94495 0 - 5 0.999948 4.40646e-06 - 6 109.47 0.00037591 ----------------- Step 1390000 ----- CPU = 4613.3327 (sec) ---------------- -TotEng = -3360.9543 KinEng = 637.1477 Temp = 294.1512 -PotEng = -3998.1020 E_bond = 1.1549 E_angle = 3.1026 -E_dihed = 0.5695 E_impro = 0.0000 E_vdwl = 845.1154 -E_coul = 14663.3461 E_long = -19511.3905 Press = 1001.8318 -Volume = 11140.8267 -SHAKE stats (type/ave/delta) on step 1395000 - 2 1.09004 1.0946e-06 - 4 0.945035 0 - 5 1.00004 5.15001e-06 - 6 109.47 0.000470357 ----------------- Step 1395000 ----- CPU = 4629.4712 (sec) ---------------- -TotEng = -3419.0157 KinEng = 617.7439 Temp = 285.1931 -PotEng = -4036.7597 E_bond = 2.0720 E_angle = 3.3480 -E_dihed = 0.6107 E_impro = 0.0000 E_vdwl = 805.6505 -E_coul = 14658.9929 E_long = -19507.4339 Press = 34.8216 -Volume = 11276.8955 -SHAKE stats (type/ave/delta) on step 1400000 - 2 1.08997 2.28824e-06 - 4 0.944976 0 - 5 0.999974 8.33078e-06 - 6 109.47 0.000972715 ----------------- Step 1400000 ----- CPU = 4644.8923 (sec) ---------------- -TotEng = -3363.0783 KinEng = 640.6159 Temp = 295.7523 -PotEng = -4003.6942 E_bond = 0.1921 E_angle = 6.4768 -E_dihed = 0.4797 E_impro = 0.0000 E_vdwl = 821.9320 -E_coul = 14679.4333 E_long = -19512.2081 Press = 1241.4700 -Volume = 10854.3208 -SHAKE stats (type/ave/delta) on step 1405000 - 2 1.08997 1.04288e-06 - 4 0.94497 0 - 5 0.999969 4.28725e-06 - 6 109.47 0.000412047 ----------------- Step 1405000 ----- CPU = 4661.2498 (sec) ---------------- -TotEng = -3315.5194 KinEng = 684.1495 Temp = 315.8504 -PotEng = -3999.6689 E_bond = 0.3572 E_angle = 4.6211 -E_dihed = 1.3301 E_impro = 0.0000 E_vdwl = 798.0987 -E_coul = 14707.4291 E_long = -19511.5052 Press = 859.0172 -Volume = 10826.2554 -SHAKE stats (type/ave/delta) on step 1410000 - 2 1.09003 2.00879e-06 - 4 0.945026 0 - 5 1.00003 4.59575e-06 - 6 109.47 0.000519838 ----------------- Step 1410000 ----- CPU = 4678.3209 (sec) ---------------- -TotEng = -3404.7531 KinEng = 642.6307 Temp = 296.6825 -PotEng = -4047.3838 E_bond = 0.4631 E_angle = 3.1914 -E_dihed = 0.2133 E_impro = 0.0000 E_vdwl = 794.9710 -E_coul = 14666.2760 E_long = -19512.4986 Press = 100.5795 -Volume = 10968.4983 -SHAKE stats (type/ave/delta) on step 1415000 - 2 1.08999 1.64442e-06 - 4 0.944993 0 - 5 0.999993 5.80841e-06 - 6 109.47 0.00038092 ----------------- Step 1415000 ----- CPU = 4695.4253 (sec) ---------------- -TotEng = -3345.7258 KinEng = 632.4381 Temp = 291.9769 -PotEng = -3978.1639 E_bond = 1.0650 E_angle = 2.9360 -E_dihed = 1.5773 E_impro = 0.0000 E_vdwl = 685.8524 -E_coul = 14841.6432 E_long = -19511.2378 Press = -1706.1382 -Volume = 11079.7242 -SHAKE stats (type/ave/delta) on step 1420000 - 2 1.09001 5.50219e-07 - 4 0.945009 0 - 5 1.00001 4.98462e-06 - 6 109.47 0.000451165 ----------------- Step 1420000 ----- CPU = 4712.6024 (sec) ---------------- -TotEng = -3344.9999 KinEng = 647.7443 Temp = 299.0433 -PotEng = -3992.7442 E_bond = 0.0642 E_angle = 4.6223 -E_dihed = 0.2127 E_impro = 0.0000 E_vdwl = 753.9884 -E_coul = 14758.5738 E_long = -19510.2056 Press = -289.0799 -Volume = 11004.3737 -SHAKE stats (type/ave/delta) on step 1425000 - 2 1.09003 1.80726e-06 - 4 0.945025 0 - 5 1.00003 6.13671e-06 - 6 109.47 0.000527727 ----------------- Step 1425000 ----- CPU = 4729.7382 (sec) ---------------- -TotEng = -3398.5093 KinEng = 620.2411 Temp = 286.3459 -PotEng = -4018.7505 E_bond = 0.0324 E_angle = 2.8965 -E_dihed = 0.3318 E_impro = 0.0000 E_vdwl = 770.5055 -E_coul = 14718.5696 E_long = -19511.0862 Press = -561.3880 -Volume = 11186.0265 -SHAKE stats (type/ave/delta) on step 1430000 - 2 1.09003 8.6165e-07 - 4 0.945029 7.77156e-16 - 5 1.00003 5.7192e-06 - 6 109.47 0.000526035 ----------------- Step 1430000 ----- CPU = 4746.8009 (sec) ---------------- -TotEng = -3356.6903 KinEng = 669.6625 Temp = 309.1622 -PotEng = -4026.3527 E_bond = 0.0916 E_angle = 2.4124 -E_dihed = 0.2874 E_impro = 0.0000 E_vdwl = 732.1952 -E_coul = 14748.5595 E_long = -19509.8988 Press = -595.0717 -Volume = 10785.5005 -SHAKE stats (type/ave/delta) on step 1435000 - 2 1.09 1.42764e-06 - 4 0.944999 0 - 5 0.999999 6.64548e-06 - 6 109.47 0.000503661 ----------------- Step 1435000 ----- CPU = 4763.6879 (sec) ---------------- -TotEng = -3345.4282 KinEng = 670.1845 Temp = 309.4032 -PotEng = -4015.6127 E_bond = 0.0599 E_angle = 3.5726 -E_dihed = 1.4346 E_impro = 0.0000 E_vdwl = 760.5222 -E_coul = 14729.8810 E_long = -19511.0831 Press = -600.7473 -Volume = 11189.1967 -SHAKE stats (type/ave/delta) on step 1440000 - 2 1.09004 3.7609e-06 - 4 0.945031 0 - 5 1.00003 1.47746e-05 - 6 109.47 0.001204 ----------------- Step 1440000 ----- CPU = 4780.8780 (sec) ---------------- -TotEng = -3341.7076 KinEng = 656.7635 Temp = 303.2072 -PotEng = -3998.4711 E_bond = 0.1697 E_angle = 4.2483 -E_dihed = 0.1342 E_impro = 0.0000 E_vdwl = 771.6964 -E_coul = 14735.6977 E_long = -19510.4174 Press = -191.5527 -Volume = 11119.0557 -SHAKE stats (type/ave/delta) on step 1445000 - 2 1.08999 1.07887e-06 - 4 0.944994 0 - 5 0.999994 5.31636e-06 - 6 109.47 0.000479929 ----------------- Step 1445000 ----- CPU = 4798.0940 (sec) ---------------- -TotEng = -3371.1122 KinEng = 665.2115 Temp = 307.1074 -PotEng = -4036.3237 E_bond = 0.3103 E_angle = 4.5777 -E_dihed = 0.9364 E_impro = 0.0000 E_vdwl = 762.2858 -E_coul = 14708.5166 E_long = -19512.9506 Press = -828.3593 -Volume = 11248.2110 -SHAKE stats (type/ave/delta) on step 1450000 - 2 1.09 2.67007e-06 - 4 0.945005 0 - 5 1.00001 6.90451e-06 - 6 109.47 0.000819737 ----------------- Step 1450000 ----- CPU = 4815.4791 (sec) ---------------- -TotEng = -3308.0790 KinEng = 665.5100 Temp = 307.2452 -PotEng = -3973.5891 E_bond = 0.3670 E_angle = 4.5005 -E_dihed = 0.3938 E_impro = 0.0000 E_vdwl = 764.8526 -E_coul = 14766.5780 E_long = -19510.2810 Press = 533.9428 -Volume = 10839.2006 -SHAKE stats (type/ave/delta) on step 1455000 - 2 1.09003 5.61628e-07 - 4 0.945028 0 - 5 1.00003 5.76872e-06 - 6 109.47 0.000836016 ----------------- Step 1455000 ----- CPU = 4832.8040 (sec) ---------------- -TotEng = -3297.2017 KinEng = 653.9874 Temp = 301.9255 -PotEng = -3951.1890 E_bond = 0.6270 E_angle = 3.4857 -E_dihed = 0.3373 E_impro = 0.0000 E_vdwl = 792.5570 -E_coul = 14763.6925 E_long = -19511.8885 Press = 951.0951 -Volume = 10953.7259 -SHAKE stats (type/ave/delta) on step 1460000 - 2 1.08993 2.94603e-07 - 4 0.944936 0 - 5 0.999933 6.06437e-06 - 6 109.47 0.000530265 ----------------- Step 1460000 ----- CPU = 4849.6527 (sec) ---------------- -TotEng = -3331.7842 KinEng = 661.7823 Temp = 305.5242 -PotEng = -3993.5664 E_bond = 0.6018 E_angle = 5.2940 -E_dihed = 0.8517 E_impro = 0.0000 E_vdwl = 735.2476 -E_coul = 14774.7236 E_long = -19510.2851 Press = -562.3979 -Volume = 10970.4133 -SHAKE stats (type/ave/delta) on step 1465000 - 2 1.09004 3.18131e-06 - 4 0.945036 0 - 5 1.00004 1.80921e-05 - 6 109.47 0.00120323 ----------------- Step 1465000 ----- CPU = 4867.3160 (sec) ---------------- -TotEng = -3298.3576 KinEng = 668.0210 Temp = 308.4044 -PotEng = -3966.3786 E_bond = 0.4990 E_angle = 2.6659 -E_dihed = 0.0362 E_impro = 0.0000 E_vdwl = 707.4518 -E_coul = 14835.8719 E_long = -19512.9033 Press = -435.1963 -Volume = 10795.1483 -SHAKE stats (type/ave/delta) on step 1470000 - 2 1.09004 2.53524e-07 - 4 0.945034 0 - 5 1.00004 4.38356e-06 - 6 109.47 0.00035154 ----------------- Step 1470000 ----- CPU = 4884.6512 (sec) ---------------- -TotEng = -3364.9706 KinEng = 678.2042 Temp = 313.1057 -PotEng = -4043.1749 E_bond = 0.1380 E_angle = 3.3396 -E_dihed = 3.6290 E_impro = 0.0000 E_vdwl = 785.3865 -E_coul = 14676.1706 E_long = -19511.8387 Press = 23.5872 -Volume = 10886.5849 -SHAKE stats (type/ave/delta) on step 1475000 - 2 1.08999 1.77067e-06 - 4 0.944989 0 - 5 0.99999 8.82264e-06 - 6 109.47 0.000814072 ----------------- Step 1475000 ----- CPU = 4902.0756 (sec) ---------------- -TotEng = -3330.0737 KinEng = 661.5195 Temp = 305.4029 -PotEng = -3991.5932 E_bond = 1.3434 E_angle = 4.5130 -E_dihed = 1.0185 E_impro = 0.0000 E_vdwl = 776.5688 -E_coul = 14735.4676 E_long = -19510.5045 Press = 354.3796 -Volume = 11018.4910 -SHAKE stats (type/ave/delta) on step 1480000 - 2 1.09002 2.23011e-06 - 4 0.945016 0 - 5 1.00002 1.10681e-05 - 6 109.47 0.00106556 ----------------- Step 1480000 ----- CPU = 4919.1346 (sec) ---------------- -TotEng = -3387.1743 KinEng = 644.1622 Temp = 297.3896 -PotEng = -4031.3365 E_bond = 0.5999 E_angle = 4.7436 -E_dihed = 0.1400 E_impro = 0.0000 E_vdwl = 766.0203 -E_coul = 14706.2320 E_long = -19509.0722 Press = -100.0568 -Volume = 10844.5646 -SHAKE stats (type/ave/delta) on step 1485000 - 2 1.09004 3.32366e-06 - 4 0.945036 0 - 5 1.00004 8.15329e-06 - 6 109.47 0.000672061 ----------------- Step 1485000 ----- CPU = 4936.2411 (sec) ---------------- -TotEng = -3347.3696 KinEng = 652.9891 Temp = 301.4647 -PotEng = -4000.3587 E_bond = 0.5612 E_angle = 3.6763 -E_dihed = 0.7914 E_impro = 0.0000 E_vdwl = 800.8070 -E_coul = 14705.1478 E_long = -19511.3424 Press = 711.9240 -Volume = 10890.2181 -SHAKE stats (type/ave/delta) on step 1490000 - 2 1.09008 1.10374e-06 - 4 0.945069 0 - 5 1.00007 8.40975e-06 - 6 109.47 0.000710973 ----------------- Step 1490000 ----- CPU = 4953.6271 (sec) ---------------- -TotEng = -3330.0096 KinEng = 673.4195 Temp = 310.8967 -PotEng = -4003.4291 E_bond = 0.7807 E_angle = 5.7890 -E_dihed = 1.2407 E_impro = 0.0000 E_vdwl = 717.7929 -E_coul = 14782.8979 E_long = -19511.9303 Press = -1124.5857 -Volume = 11019.9101 -SHAKE stats (type/ave/delta) on step 1495000 - 2 1.09 1.27613e-06 - 4 0.945004 0 - 5 1 8.03862e-06 - 6 109.47 0.000478975 ----------------- Step 1495000 ----- CPU = 4971.0772 (sec) ---------------- -TotEng = -3340.4628 KinEng = 689.0498 Temp = 318.1127 -PotEng = -4029.5126 E_bond = 1.4426 E_angle = 1.7661 -E_dihed = 0.4919 E_impro = 0.0000 E_vdwl = 807.7765 -E_coul = 14669.8743 E_long = -19510.8641 Press = 705.7548 -Volume = 10785.2964 -SHAKE stats (type/ave/delta) on step 1500000 - 2 1.09 2.6619e-07 - 4 0.945004 0 - 5 1 6.70489e-06 - 6 109.47 0.000606729 ----------------- Step 1500000 ----- CPU = 4988.0746 (sec) ---------------- -TotEng = -3357.5716 KinEng = 658.0766 Temp = 303.8134 -PotEng = -4015.6482 E_bond = 0.0480 E_angle = 4.5279 -E_dihed = 1.3284 E_impro = 0.0000 E_vdwl = 705.8331 -E_coul = 14784.2653 E_long = -19511.6509 Press = -1481.5557 -Volume = 11123.9014 -SHAKE stats (type/ave/delta) on step 1505000 - 2 1.08993 4.56309e-07 - 4 0.944938 0 - 5 0.999935 3.86808e-06 - 6 109.47 0.000390133 ----------------- Step 1505000 ----- CPU = 5004.1950 (sec) ---------------- -TotEng = -3326.6485 KinEng = 624.5387 Temp = 288.3300 -PotEng = -3951.1873 E_bond = 0.1192 E_angle = 5.8887 -E_dihed = 1.4379 E_impro = 0.0000 E_vdwl = 762.2533 -E_coul = 14791.0006 E_long = -19511.8869 Press = 138.7611 -Volume = 10956.6247 -SHAKE stats (type/ave/delta) on step 1510000 - 2 1.09003 3.89446e-07 - 4 0.945024 0 - 5 1.00003 5.38752e-06 - 6 109.47 0.000575378 ----------------- Step 1510000 ----- CPU = 5020.3084 (sec) ---------------- -TotEng = -3356.5624 KinEng = 649.6104 Temp = 299.9048 -PotEng = -4006.1728 E_bond = 0.4267 E_angle = 3.2960 -E_dihed = 0.1167 E_impro = 0.0000 E_vdwl = 784.7261 -E_coul = 14717.7689 E_long = -19512.5072 Press = 383.1598 -Volume = 10920.8748 -SHAKE stats (type/ave/delta) on step 1515000 - 2 1.08986 5.79269e-07 - 4 0.944878 0 - 5 0.999872 4.34952e-06 - 6 109.47 0.000371935 ----------------- Step 1515000 ----- CPU = 5036.3683 (sec) ---------------- -TotEng = -3311.4013 KinEng = 672.9869 Temp = 310.6970 -PotEng = -3984.3882 E_bond = 0.8598 E_angle = 5.3212 -E_dihed = 1.3753 E_impro = 0.0000 E_vdwl = 771.2639 -E_coul = 14750.1950 E_long = -19513.4033 Press = 354.2624 -Volume = 10826.0797 -SHAKE stats (type/ave/delta) on step 1520000 - 2 1.08996 6.15353e-07 - 4 0.944965 0 - 5 0.999964 5.63646e-06 - 6 109.47 0.000490335 ----------------- Step 1520000 ----- CPU = 5052.5286 (sec) ---------------- -TotEng = -3362.1391 KinEng = 659.1127 Temp = 304.2917 -PotEng = -4021.2518 E_bond = 0.1670 E_angle = 4.4238 -E_dihed = 1.4245 E_impro = 0.0000 E_vdwl = 812.7367 -E_coul = 14670.8368 E_long = -19510.8406 Press = 1038.5509 -Volume = 10805.5770 -SHAKE stats (type/ave/delta) on step 1525000 - 2 1.08999 1.77472e-06 - 4 0.944992 0 - 5 0.999991 5.68833e-06 - 6 109.47 0.000519422 ----------------- Step 1525000 ----- CPU = 5068.1042 (sec) ---------------- -TotEng = -3352.3694 KinEng = 649.5328 Temp = 299.8690 -PotEng = -4001.9022 E_bond = 0.3882 E_angle = 7.2478 -E_dihed = 0.9159 E_impro = 0.0000 E_vdwl = 747.2542 -E_coul = 14752.7180 E_long = -19510.4263 Press = -258.7759 -Volume = 10896.2845 -SHAKE stats (type/ave/delta) on step 1530000 - 2 1.08999 2.44445e-06 - 4 0.944992 0 - 5 0.999993 4.08206e-06 - 6 109.47 0.000514576 ----------------- Step 1530000 ----- CPU = 5084.9562 (sec) ---------------- -TotEng = -3359.0809 KinEng = 631.7198 Temp = 291.6453 -PotEng = -3990.8007 E_bond = 0.3683 E_angle = 4.5633 -E_dihed = 1.1730 E_impro = 0.0000 E_vdwl = 744.4486 -E_coul = 14769.6772 E_long = -19511.0311 Press = -499.9561 -Volume = 11140.8415 -SHAKE stats (type/ave/delta) on step 1535000 - 2 1.08999 4.12738e-07 - 4 0.944994 0 - 5 0.999995 3.84578e-06 - 6 109.47 0.00036088 ----------------- Step 1535000 ----- CPU = 5101.9893 (sec) ---------------- -TotEng = -3347.3954 KinEng = 636.7839 Temp = 293.9832 -PotEng = -3984.1793 E_bond = 2.2573 E_angle = 2.3546 -E_dihed = 2.2874 E_impro = 0.0000 E_vdwl = 789.3181 -E_coul = 14731.6054 E_long = -19512.0021 Press = 215.8477 -Volume = 10959.7521 -SHAKE stats (type/ave/delta) on step 1540000 - 2 1.09005 2.12023e-06 - 4 0.945044 0 - 5 1.00005 8.88747e-06 - 6 109.47 0.000822795 ----------------- Step 1540000 ----- CPU = 5118.5530 (sec) ---------------- -TotEng = -3321.0530 KinEng = 668.9883 Temp = 308.8510 -PotEng = -3990.0412 E_bond = 0.5671 E_angle = 2.9386 -E_dihed = 0.1711 E_impro = 0.0000 E_vdwl = 776.9020 -E_coul = 14740.9206 E_long = -19511.5406 Press = 159.0924 -Volume = 11096.1847 -SHAKE stats (type/ave/delta) on step 1545000 - 2 1.08988 1.89029e-06 - 4 0.944895 0 - 5 0.99989 6.67236e-06 - 6 109.47 0.000724623 ----------------- Step 1545000 ----- CPU = 5135.5796 (sec) ---------------- -TotEng = -3349.7184 KinEng = 653.9314 Temp = 301.8997 -PotEng = -4003.6498 E_bond = 0.0282 E_angle = 2.3169 -E_dihed = 0.1166 E_impro = 0.0000 E_vdwl = 815.2879 -E_coul = 14690.3978 E_long = -19511.7973 Press = 920.7949 -Volume = 10992.8621 -SHAKE stats (type/ave/delta) on step 1550000 - 2 1.08996 2.27753e-06 - 4 0.944972 7.77156e-16 - 5 0.999966 9.54065e-06 - 6 109.47 0.000783414 ----------------- Step 1550000 ----- CPU = 5152.9222 (sec) ---------------- -TotEng = -3329.6839 KinEng = 655.3843 Temp = 302.5704 -PotEng = -3985.0682 E_bond = 0.2091 E_angle = 2.8091 -E_dihed = 0.0740 E_impro = 0.0000 E_vdwl = 762.6817 -E_coul = 14759.9800 E_long = -19510.8221 Press = -200.4377 -Volume = 11100.1570 -SHAKE stats (type/ave/delta) on step 1555000 - 2 1.0901 6.56419e-07 - 4 0.945082 0 - 5 1.00009 5.8052e-06 - 6 109.47 0.000489048 ----------------- Step 1555000 ----- CPU = 5170.5735 (sec) ---------------- -TotEng = -3314.6086 KinEng = 645.2326 Temp = 297.8837 -PotEng = -3959.8412 E_bond = 0.0367 E_angle = 2.5868 -E_dihed = 0.7841 E_impro = 0.0000 E_vdwl = 812.2033 -E_coul = 14732.6057 E_long = -19508.0578 Press = 548.9424 -Volume = 11241.3404 -SHAKE stats (type/ave/delta) on step 1560000 - 2 1.0901 3.96821e-06 - 4 0.945086 0 - 5 1.00009 1.03107e-05 - 6 109.47 0.000651399 ----------------- Step 1560000 ----- CPU = 5188.0340 (sec) ---------------- -TotEng = -3367.9175 KinEng = 636.2696 Temp = 293.7458 -PotEng = -4004.1870 E_bond = 0.1138 E_angle = 4.4702 -E_dihed = 1.2103 E_impro = 0.0000 E_vdwl = 714.4289 -E_coul = 14787.2105 E_long = -19511.6206 Press = -1240.1552 -Volume = 11001.1893 -SHAKE stats (type/ave/delta) on step 1565000 - 2 1.09006 7.0968e-07 - 4 0.945055 0 - 5 1.00006 6.13396e-06 - 6 109.47 0.000498819 ----------------- Step 1565000 ----- CPU = 5205.0310 (sec) ---------------- -TotEng = -3394.4147 KinEng = 648.1403 Temp = 299.2261 -PotEng = -4042.5550 E_bond = 0.3180 E_angle = 2.4041 -E_dihed = 1.0388 E_impro = 0.0000 E_vdwl = 811.7877 -E_coul = 14651.4709 E_long = -19509.5745 Press = 835.1614 -Volume = 10763.1207 -SHAKE stats (type/ave/delta) on step 1570000 - 2 1.08984 1.11103e-06 - 4 0.944863 0 - 5 0.999856 7.34246e-06 - 6 109.47 0.000685819 ----------------- Step 1570000 ----- CPU = 5222.0938 (sec) ---------------- -TotEng = -3274.2840 KinEng = 701.9707 Temp = 324.0779 -PotEng = -3976.2547 E_bond = 0.3692 E_angle = 6.2032 -E_dihed = 0.7305 E_impro = 0.0000 E_vdwl = 763.4079 -E_coul = 14764.7971 E_long = -19511.7627 Press = 235.8734 -Volume = 10924.3217 -SHAKE stats (type/ave/delta) on step 1575000 - 2 1.08994 6.37307e-06 - 4 0.94495 0 - 5 0.999948 1.52975e-05 - 6 109.47 0.00142953 ----------------- Step 1575000 ----- CPU = 5239.5471 (sec) ---------------- -TotEng = -3359.6749 KinEng = 633.2036 Temp = 292.3303 -PotEng = -3992.8785 E_bond = 0.2324 E_angle = 3.5638 -E_dihed = 0.0389 E_impro = 0.0000 E_vdwl = 728.4018 -E_coul = 14786.1559 E_long = -19511.2713 Press = -1080.7124 -Volume = 11154.6396 -SHAKE stats (type/ave/delta) on step 1580000 - 2 1.08998 3.49438e-07 - 4 0.944982 0 - 5 0.999982 4.75616e-06 - 6 109.47 0.00041482 ----------------- Step 1580000 ----- CPU = 5256.6838 (sec) ---------------- -TotEng = -3311.2834 KinEng = 678.8945 Temp = 313.4244 -PotEng = -3990.1779 E_bond = 1.0571 E_angle = 3.8654 -E_dihed = 0.2461 E_impro = 0.0000 E_vdwl = 799.6578 -E_coul = 14714.6395 E_long = -19509.6438 Press = 673.8405 -Volume = 11073.8422 -SHAKE stats (type/ave/delta) on step 1585000 - 2 1.09006 1.81753e-06 - 4 0.945049 0 - 5 1.00005 1.1571e-05 - 6 109.47 0.000897374 ----------------- Step 1585000 ----- CPU = 5273.5998 (sec) ---------------- -TotEng = -3288.1563 KinEng = 673.2831 Temp = 310.8337 -PotEng = -3961.4394 E_bond = 0.4066 E_angle = 5.4528 -E_dihed = 0.4085 E_impro = 0.0000 E_vdwl = 720.8861 -E_coul = 14820.3724 E_long = -19508.9658 Press = -927.4179 -Volume = 11071.9948 -SHAKE stats (type/ave/delta) on step 1590000 - 2 1.09006 6.25667e-08 - 4 0.945053 0 - 5 1.00006 3.71206e-06 - 6 109.47 0.000338569 ----------------- Step 1590000 ----- CPU = 5290.2741 (sec) ---------------- -TotEng = -3268.5159 KinEng = 669.1437 Temp = 308.9227 -PotEng = -3937.6596 E_bond = 2.2356 E_angle = 3.2959 -E_dihed = 1.6050 E_impro = 0.0000 E_vdwl = 728.6985 -E_coul = 14837.4876 E_long = -19510.9822 Press = -483.8740 -Volume = 10988.3789 -SHAKE stats (type/ave/delta) on step 1595000 - 2 1.09005 2.90893e-06 - 4 0.945045 0 - 5 1.00005 1.08055e-05 - 6 109.47 0.000970603 ----------------- Step 1595000 ----- CPU = 5307.3021 (sec) ---------------- -TotEng = -3415.5456 KinEng = 630.2480 Temp = 290.9658 -PotEng = -4045.7935 E_bond = 0.1341 E_angle = 2.8348 -E_dihed = 0.3901 E_impro = 0.0000 E_vdwl = 718.6158 -E_coul = 14746.6582 E_long = -19514.4264 Press = -1474.4312 -Volume = 11005.0703 -SHAKE stats (type/ave/delta) on step 1600000 - 2 1.08986 1.3146e-06 - 4 0.944879 0 - 5 0.999874 1.04078e-05 - 6 109.47 0.000854068 ----------------- Step 1600000 ----- CPU = 5323.8757 (sec) ---------------- -TotEng = -3318.0703 KinEng = 642.1582 Temp = 296.4644 -PotEng = -3960.2286 E_bond = 1.0943 E_angle = 3.9434 -E_dihed = 0.2616 E_impro = 0.0000 E_vdwl = 789.7179 -E_coul = 14754.9881 E_long = -19510.2338 Press = 108.0960 -Volume = 11277.8324 -SHAKE stats (type/ave/delta) on step 1605000 - 2 1.08995 7.13141e-07 - 4 0.944961 0 - 5 0.999958 4.44848e-06 - 6 109.47 0.000416084 ----------------- Step 1605000 ----- CPU = 5340.6574 (sec) ---------------- -TotEng = -3354.4063 KinEng = 645.9999 Temp = 298.2380 -PotEng = -4000.4062 E_bond = 0.0353 E_angle = 4.9333 -E_dihed = 1.1554 E_impro = 0.0000 E_vdwl = 805.6135 -E_coul = 14699.3875 E_long = -19511.5311 Press = 677.9926 -Volume = 10990.9982 -SHAKE stats (type/ave/delta) on step 1610000 - 2 1.09002 3.15144e-06 - 4 0.945022 0 - 5 1.00002 1.40003e-05 - 6 109.47 0.00128645 ----------------- Step 1610000 ----- CPU = 5357.8596 (sec) ---------------- -TotEng = -3366.1967 KinEng = 626.7723 Temp = 289.3611 -PotEng = -3992.9690 E_bond = 0.0239 E_angle = 4.1724 -E_dihed = 0.7622 E_impro = 0.0000 E_vdwl = 786.1754 -E_coul = 14725.9486 E_long = -19510.0515 Press = 329.3927 -Volume = 10919.0335 -SHAKE stats (type/ave/delta) on step 1615000 - 2 1.08994 3.28874e-06 - 4 0.94495 0 - 5 0.999947 9.23108e-06 - 6 109.47 0.00077618 ----------------- Step 1615000 ----- CPU = 5374.4910 (sec) ---------------- -TotEng = -3366.5581 KinEng = 649.5779 Temp = 299.8898 -PotEng = -4016.1360 E_bond = 1.4314 E_angle = 3.0221 -E_dihed = 0.5648 E_impro = 0.0000 E_vdwl = 795.0188 -E_coul = 14694.9165 E_long = -19511.0895 Press = 158.7157 -Volume = 10969.5819 -SHAKE stats (type/ave/delta) on step 1620000 - 2 1.09005 8.77982e-07 - 4 0.94504 0 - 5 1.00004 4.23366e-06 - 6 109.47 0.000414789 ----------------- Step 1620000 ----- CPU = 5391.4870 (sec) ---------------- -TotEng = -3372.7346 KinEng = 660.2807 Temp = 304.8310 -PotEng = -4033.0153 E_bond = 0.3098 E_angle = 5.9725 -E_dihed = 0.6560 E_impro = 0.0000 E_vdwl = 737.5920 -E_coul = 14736.4706 E_long = -19514.0162 Press = -808.4806 -Volume = 10887.7456 -SHAKE stats (type/ave/delta) on step 1625000 - 2 1.08992 2.91545e-07 - 4 0.944932 0 - 5 0.999929 5.18996e-06 - 6 109.47 0.000404676 ----------------- Step 1625000 ----- CPU = 5408.8613 (sec) ---------------- -TotEng = -3421.4745 KinEng = 619.2858 Temp = 285.9049 -PotEng = -4040.7602 E_bond = 0.7124 E_angle = 6.5862 -E_dihed = 1.3782 E_impro = 0.0000 E_vdwl = 764.9103 -E_coul = 14697.7343 E_long = -19512.0816 Press = 301.4357 -Volume = 10600.0727 -SHAKE stats (type/ave/delta) on step 1630000 - 2 1.09003 3.36745e-06 - 4 0.945029 0 - 5 1.00003 1.4341e-05 - 6 109.47 0.000816005 ----------------- Step 1630000 ----- CPU = 5425.0370 (sec) ---------------- -TotEng = -3332.7050 KinEng = 669.6876 Temp = 309.1738 -PotEng = -4002.3927 E_bond = 1.6760 E_angle = 6.5830 -E_dihed = 0.7907 E_impro = 0.0000 E_vdwl = 809.4883 -E_coul = 14691.5002 E_long = -19512.4309 Press = 718.1223 -Volume = 10987.8774 -SHAKE stats (type/ave/delta) on step 1635000 - 2 1.08981 1.79623e-06 - 4 0.944839 0 - 5 0.999829 8.52723e-06 - 6 109.47 0.000823389 ----------------- Step 1635000 ----- CPU = 5440.8359 (sec) ---------------- -TotEng = -3391.0752 KinEng = 641.2008 Temp = 296.0224 -PotEng = -4032.2761 E_bond = 0.3314 E_angle = 5.2583 -E_dihed = 0.2201 E_impro = 0.0000 E_vdwl = 816.0251 -E_coul = 14655.8345 E_long = -19509.9454 Press = 799.4655 -Volume = 10905.3135 -SHAKE stats (type/ave/delta) on step 1640000 - 2 1.09001 9.03675e-07 - 4 0.945006 0 - 5 1.00001 4.87189e-06 - 6 109.47 0.000532824 ----------------- Step 1640000 ----- CPU = 5456.8440 (sec) ---------------- -TotEng = -3352.0332 KinEng = 638.8396 Temp = 294.9323 -PotEng = -3990.8728 E_bond = 1.0321 E_angle = 3.9937 -E_dihed = 0.7137 E_impro = 0.0000 E_vdwl = 799.3665 -E_coul = 14717.3254 E_long = -19513.3042 Press = 543.2657 -Volume = 11013.9249 -SHAKE stats (type/ave/delta) on step 1645000 - 2 1.09 1.52627e-06 - 4 0.945001 0 - 5 1 4.9211e-06 - 6 109.47 0.000492965 ----------------- Step 1645000 ----- CPU = 5472.5780 (sec) ---------------- -TotEng = -3341.7694 KinEng = 670.0589 Temp = 309.3452 -PotEng = -4011.8283 E_bond = 0.4004 E_angle = 4.0821 -E_dihed = 1.3736 E_impro = 0.0000 E_vdwl = 794.3560 -E_coul = 14702.6196 E_long = -19514.6601 Press = 372.0511 -Volume = 10976.2991 -SHAKE stats (type/ave/delta) on step 1650000 - 2 1.09002 1.43881e-06 - 4 0.945017 0 - 5 1.00002 7.48946e-06 - 6 109.47 0.000684706 ----------------- Step 1650000 ----- CPU = 5488.3463 (sec) ---------------- -TotEng = -3292.1356 KinEng = 674.4865 Temp = 311.3893 -PotEng = -3966.6221 E_bond = 1.1335 E_angle = 3.8953 -E_dihed = 0.9270 E_impro = 0.0000 E_vdwl = 750.1577 -E_coul = 14787.6687 E_long = -19510.4044 Press = -315.3220 -Volume = 11018.5450 -SHAKE stats (type/ave/delta) on step 1655000 - 2 1.08998 7.49069e-07 - 4 0.944982 0 - 5 0.999982 4.52476e-06 - 6 109.47 0.000373337 ----------------- Step 1655000 ----- CPU = 5505.2128 (sec) ---------------- -TotEng = -3318.0214 KinEng = 663.7802 Temp = 306.4466 -PotEng = -3981.8016 E_bond = 0.2145 E_angle = 6.3681 -E_dihed = 0.4890 E_impro = 0.0000 E_vdwl = 807.8784 -E_coul = 14715.3390 E_long = -19512.0907 Press = 872.1735 -Volume = 10850.1581 -SHAKE stats (type/ave/delta) on step 1660000 - 2 1.08997 2.52895e-06 - 4 0.944972 0 - 5 0.999971 1.27576e-05 - 6 109.47 0.00087048 ----------------- Step 1660000 ----- CPU = 5522.3006 (sec) ---------------- -TotEng = -3296.6427 KinEng = 659.2938 Temp = 304.3753 -PotEng = -3955.9365 E_bond = 0.2621 E_angle = 4.7056 -E_dihed = 0.6596 E_impro = 0.0000 E_vdwl = 700.2381 -E_coul = 14851.3863 E_long = -19513.1882 Press = -1184.8399 -Volume = 11124.8522 -SHAKE stats (type/ave/delta) on step 1665000 - 2 1.09001 3.26895e-06 - 4 0.945003 0 - 5 1 5.64206e-06 - 6 109.47 0.000634067 ----------------- Step 1665000 ----- CPU = 5539.2308 (sec) ---------------- -TotEng = -3331.4338 KinEng = 668.1690 Temp = 308.4727 -PotEng = -3999.6027 E_bond = 1.1099 E_angle = 5.1357 -E_dihed = 1.0282 E_impro = 0.0000 E_vdwl = 810.1013 -E_coul = 14695.7993 E_long = -19512.7772 Press = 668.4926 -Volume = 10966.2894 -SHAKE stats (type/ave/delta) on step 1670000 - 2 1.08996 1.5487e-06 - 4 0.944964 0 - 5 0.999962 5.97774e-06 - 6 109.47 0.000461667 ----------------- Step 1670000 ----- CPU = 5555.9532 (sec) ---------------- -TotEng = -3322.7261 KinEng = 647.4846 Temp = 298.9234 -PotEng = -3970.2108 E_bond = 0.0501 E_angle = 3.9012 -E_dihed = 1.2632 E_impro = 0.0000 E_vdwl = 744.7793 -E_coul = 14790.9451 E_long = -19511.1498 Press = -614.1045 -Volume = 11095.8640 -SHAKE stats (type/ave/delta) on step 1675000 - 2 1.08999 7.26985e-07 - 4 0.944993 0 - 5 0.999993 4.23e-06 - 6 109.47 0.000369392 ----------------- Step 1675000 ----- CPU = 5573.3791 (sec) ---------------- -TotEng = -3377.2793 KinEng = 656.4698 Temp = 303.0716 -PotEng = -4033.7492 E_bond = 1.3112 E_angle = 4.1470 -E_dihed = 1.1318 E_impro = 0.0000 E_vdwl = 759.3931 -E_coul = 14710.1295 E_long = -19509.8619 Press = -295.0212 -Volume = 10756.2157 -SHAKE stats (type/ave/delta) on step 1680000 - 2 1.08996 1.51042e-06 - 4 0.944968 0 - 5 0.999966 5.41613e-06 - 6 109.47 0.000564416 ----------------- Step 1680000 ----- CPU = 5590.1872 (sec) ---------------- -TotEng = -3328.2173 KinEng = 671.4419 Temp = 309.9837 -PotEng = -3999.6592 E_bond = 0.1848 E_angle = 3.9643 -E_dihed = 0.6865 E_impro = 0.0000 E_vdwl = 776.4096 -E_coul = 14729.2793 E_long = -19510.1838 Press = 129.3956 -Volume = 11065.8052 -SHAKE stats (type/ave/delta) on step 1685000 - 2 1.08991 2.07159e-06 - 4 0.944924 0 - 5 0.99992 5.45498e-06 - 6 109.47 0.000627154 ----------------- Step 1685000 ----- CPU = 5607.4215 (sec) ---------------- -TotEng = -3352.5382 KinEng = 644.0858 Temp = 297.3543 -PotEng = -3996.6240 E_bond = 1.3998 E_angle = 3.8947 -E_dihed = 0.8410 E_impro = 0.0000 E_vdwl = 773.3862 -E_coul = 14735.0214 E_long = -19511.1671 Press = -299.0852 -Volume = 11073.2521 -SHAKE stats (type/ave/delta) on step 1690000 - 2 1.09009 1.59032e-06 - 4 0.945081 0 - 5 1.00009 1.13748e-05 - 6 109.47 0.000979151 ----------------- Step 1690000 ----- CPU = 5624.3855 (sec) ---------------- -TotEng = -3332.6600 KinEng = 668.2825 Temp = 308.5251 -PotEng = -4000.9425 E_bond = 0.0630 E_angle = 5.8055 -E_dihed = 0.4116 E_impro = 0.0000 E_vdwl = 739.3078 -E_coul = 14763.8278 E_long = -19510.3583 Press = -671.7009 -Volume = 10996.0940 -SHAKE stats (type/ave/delta) on step 1695000 - 2 1.09008 5.2161e-07 - 4 0.945073 0 - 5 1.00008 7.46266e-06 - 6 109.47 0.000519396 ----------------- Step 1695000 ----- CPU = 5641.1730 (sec) ---------------- -TotEng = -3354.8809 KinEng = 632.1948 Temp = 291.8646 -PotEng = -3987.0758 E_bond = 1.2056 E_angle = 5.2277 -E_dihed = 0.9380 E_impro = 0.0000 E_vdwl = 727.2634 -E_coul = 14791.3613 E_long = -19513.0718 Press = -719.4575 -Volume = 10792.8994 -SHAKE stats (type/ave/delta) on step 1700000 - 2 1.09005 1.23171e-06 - 4 0.945039 0 - 5 1.00004 4.15801e-06 - 6 109.47 0.000405567 ----------------- Step 1700000 ----- CPU = 5658.2265 (sec) ---------------- -TotEng = -3334.2237 KinEng = 647.6063 Temp = 298.9796 -PotEng = -3981.8301 E_bond = 0.9008 E_angle = 6.2423 -E_dihed = 0.5710 E_impro = 0.0000 E_vdwl = 780.8285 -E_coul = 14740.0812 E_long = -19510.4539 Press = 377.1120 -Volume = 10984.4252 -SHAKE stats (type/ave/delta) on step 1705000 - 2 1.09009 1.91783e-06 - 4 0.94508 0 - 5 1.00009 4.75885e-06 - 6 109.47 0.000427262 ----------------- Step 1705000 ----- CPU = 5675.1531 (sec) ---------------- -TotEng = -3332.6864 KinEng = 631.3246 Temp = 291.4628 -PotEng = -3964.0110 E_bond = 0.3776 E_angle = 3.3181 -E_dihed = 1.1761 E_impro = 0.0000 E_vdwl = 741.3019 -E_coul = 14800.1523 E_long = -19510.3371 Press = -294.2137 -Volume = 10966.7739 -SHAKE stats (type/ave/delta) on step 1710000 - 2 1.09 3.73478e-06 - 4 0.944996 0 - 5 0.999997 9.53855e-06 - 6 109.47 0.000756086 ----------------- Step 1710000 ----- CPU = 5692.3340 (sec) ---------------- -TotEng = -3317.2747 KinEng = 664.5980 Temp = 306.8241 -PotEng = -3981.8727 E_bond = 0.1316 E_angle = 4.7901 -E_dihed = 0.7802 E_impro = 0.0000 E_vdwl = 762.2711 -E_coul = 14761.7747 E_long = -19511.6204 Press = 325.7106 -Volume = 10827.0998 -SHAKE stats (type/ave/delta) on step 1715000 - 2 1.08998 2.2701e-06 - 4 0.944984 0 - 5 0.999985 1.04154e-05 - 6 109.47 0.00102543 ----------------- Step 1715000 ----- CPU = 5709.3351 (sec) ---------------- -TotEng = -3280.5862 KinEng = 672.3153 Temp = 310.3870 -PotEng = -3952.9015 E_bond = 0.3842 E_angle = 6.9063 -E_dihed = 0.3639 E_impro = 0.0000 E_vdwl = 762.0356 -E_coul = 14788.8428 E_long = -19511.4343 Press = 654.8402 -Volume = 10893.5795 -SHAKE stats (type/ave/delta) on step 1720000 - 2 1.08986 1.2506e-06 - 4 0.944878 0 - 5 0.999872 4.23106e-06 - 6 109.47 0.000395388 ----------------- Step 1720000 ----- CPU = 5726.1856 (sec) ---------------- -TotEng = -3317.0696 KinEng = 665.7248 Temp = 307.3443 -PotEng = -3982.7944 E_bond = 0.1294 E_angle = 5.8089 -E_dihed = 0.1016 E_impro = 0.0000 E_vdwl = 777.2145 -E_coul = 14746.2605 E_long = -19512.3093 Press = 556.3452 -Volume = 10825.6129 -SHAKE stats (type/ave/delta) on step 1725000 - 2 1.08997 9.8251e-07 - 4 0.944977 0 - 5 0.999977 5.46769e-06 - 6 109.47 0.000585078 ----------------- Step 1725000 ----- CPU = 5742.8796 (sec) ---------------- -TotEng = -3322.3481 KinEng = 661.3910 Temp = 305.3435 -PotEng = -3983.7391 E_bond = 1.0308 E_angle = 3.9123 -E_dihed = 0.2203 E_impro = 0.0000 E_vdwl = 747.3260 -E_coul = 14775.0117 E_long = -19511.2402 Press = -139.4299 -Volume = 10977.8446 -SHAKE stats (type/ave/delta) on step 1730000 - 2 1.09002 7.41951e-07 - 4 0.945021 0 - 5 1.00002 5.04075e-06 - 6 109.47 0.000413302 ----------------- Step 1730000 ----- CPU = 5759.8296 (sec) ---------------- -TotEng = -3414.8904 KinEng = 612.5945 Temp = 282.8157 -PotEng = -4027.4850 E_bond = 0.5863 E_angle = 2.2000 -E_dihed = 1.3526 E_impro = 0.0000 E_vdwl = 838.7335 -E_coul = 14641.9144 E_long = -19512.2718 Press = 1223.2118 -Volume = 10761.7746 -SHAKE stats (type/ave/delta) on step 1735000 - 2 1.08999 1.17416e-06 - 4 0.944993 0 - 5 0.999995 6.64843e-06 - 6 109.47 0.000465263 ----------------- Step 1735000 ----- CPU = 5777.1276 (sec) ---------------- -TotEng = -3360.3550 KinEng = 649.6880 Temp = 299.9406 -PotEng = -4010.0430 E_bond = 1.2029 E_angle = 4.8410 -E_dihed = 0.5820 E_impro = 0.0000 E_vdwl = 723.1093 -E_coul = 14770.0471 E_long = -19509.8252 Press = -849.1191 -Volume = 10999.1445 -SHAKE stats (type/ave/delta) on step 1740000 - 2 1.08998 5.44072e-06 - 4 0.944985 0 - 5 0.999985 1.03496e-05 - 6 109.47 0.00104709 ----------------- Step 1740000 ----- CPU = 5793.8511 (sec) ---------------- -TotEng = -3343.2639 KinEng = 671.3584 Temp = 309.9452 -PotEng = -4014.6223 E_bond = 0.7019 E_angle = 3.9140 -E_dihed = 0.1826 E_impro = 0.0000 E_vdwl = 819.5227 -E_coul = 14674.2347 E_long = -19513.1783 Press = 993.3058 -Volume = 10778.2778 -SHAKE stats (type/ave/delta) on step 1745000 - 2 1.08999 8.96128e-06 - 4 0.944989 0 - 5 0.99999 9.22237e-06 - 6 109.47 0.000819993 ----------------- Step 1745000 ----- CPU = 5810.9587 (sec) ---------------- -TotEng = -3317.8753 KinEng = 669.0369 Temp = 308.8734 -PotEng = -3986.9122 E_bond = 0.0518 E_angle = 3.1900 -E_dihed = 0.1903 E_impro = 0.0000 E_vdwl = 780.2854 -E_coul = 14740.3694 E_long = -19510.9990 Press = 210.7819 -Volume = 11091.0660 -SHAKE stats (type/ave/delta) on step 1750000 - 2 1.08999 6.22038e-07 - 4 0.944995 0 - 5 0.999996 5.2028e-06 - 6 109.47 0.000453639 ----------------- Step 1750000 ----- CPU = 5828.1902 (sec) ---------------- -TotEng = -3301.4133 KinEng = 652.3218 Temp = 301.1566 -PotEng = -3953.7350 E_bond = 0.6671 E_angle = 7.7193 -E_dihed = 0.5621 E_impro = 0.0000 E_vdwl = 769.2211 -E_coul = 14779.2963 E_long = -19511.2008 Press = 414.4191 -Volume = 11014.7104 -SHAKE stats (type/ave/delta) on step 1755000 - 2 1.08998 2.94642e-06 - 4 0.944984 0 - 5 0.999983 5.52846e-06 - 6 109.47 0.00042064 ----------------- Step 1755000 ----- CPU = 5844.2118 (sec) ---------------- -TotEng = -3344.8928 KinEng = 651.2675 Temp = 300.6699 -PotEng = -3996.1603 E_bond = 0.5342 E_angle = 5.3231 -E_dihed = 0.1947 E_impro = 0.0000 E_vdwl = 775.9907 -E_coul = 14735.0265 E_long = -19513.2295 Press = -105.1762 -Volume = 11253.9893 -SHAKE stats (type/ave/delta) on step 1760000 - 2 1.09001 1.02862e-06 - 4 0.945011 0 - 5 1.00001 5.47433e-06 - 6 109.47 0.000455424 ----------------- Step 1760000 ----- CPU = 5860.2200 (sec) ---------------- -TotEng = -3349.2897 KinEng = 669.4520 Temp = 309.0651 -PotEng = -4018.7417 E_bond = 0.4849 E_angle = 7.5577 -E_dihed = 1.9652 E_impro = 0.0000 E_vdwl = 748.9715 -E_coul = 14734.1173 E_long = -19511.8383 Press = -379.0152 -Volume = 10842.9388 -SHAKE stats (type/ave/delta) on step 1765000 - 2 1.09004 4.44806e-06 - 4 0.945032 0 - 5 1.00003 5.01779e-06 - 6 109.47 0.000480955 ----------------- Step 1765000 ----- CPU = 5876.0593 (sec) ---------------- -TotEng = -3395.4542 KinEng = 625.1122 Temp = 288.5947 -PotEng = -4020.5664 E_bond = 0.1801 E_angle = 8.6049 -E_dihed = 0.2784 E_impro = 0.0000 E_vdwl = 841.3612 -E_coul = 14641.2611 E_long = -19512.2520 Press = 1490.7729 -Volume = 10743.3275 -SHAKE stats (type/ave/delta) on step 1770000 - 2 1.08998 1.063e-06 - 4 0.944982 0 - 5 0.999987 8.20287e-06 - 6 109.47 0.000565292 ----------------- Step 1770000 ----- CPU = 5892.3169 (sec) ---------------- -TotEng = -3307.8120 KinEng = 669.2143 Temp = 308.9553 -PotEng = -3977.0263 E_bond = 1.2807 E_angle = 9.1992 -E_dihed = 1.4167 E_impro = 0.0000 E_vdwl = 772.5038 -E_coul = 14749.6289 E_long = -19511.0556 Press = -59.1633 -Volume = 11036.7826 -SHAKE stats (type/ave/delta) on step 1775000 - 2 1.09001 2.26224e-06 - 4 0.945011 0 - 5 1.00001 7.48713e-06 - 6 109.47 0.000779651 ----------------- Step 1775000 ----- CPU = 5908.7383 (sec) ---------------- -TotEng = -3397.7655 KinEng = 632.4243 Temp = 291.9705 -PotEng = -4030.1898 E_bond = 0.4265 E_angle = 5.5396 -E_dihed = 2.2268 E_impro = 0.0000 E_vdwl = 756.6747 -E_coul = 14715.4314 E_long = -19510.4887 Press = -837.2111 -Volume = 11064.7176 -SHAKE stats (type/ave/delta) on step 1780000 - 2 1.09001 4.22633e-06 - 4 0.945011 0 - 5 1.00001 1.09799e-05 - 6 109.47 0.000905272 ----------------- Step 1780000 ----- CPU = 5925.5104 (sec) ---------------- -TotEng = -3406.4754 KinEng = 628.0582 Temp = 289.9548 -PotEng = -4034.5336 E_bond = 1.5207 E_angle = 3.0580 -E_dihed = 0.0947 E_impro = 0.0000 E_vdwl = 842.6943 -E_coul = 14629.2936 E_long = -19511.1948 Press = 1596.9091 -Volume = 10808.5712 -SHAKE stats (type/ave/delta) on step 1785000 - 2 1.09004 3.04458e-06 - 4 0.945038 0 - 5 1.00004 1.3759e-05 - 6 109.47 0.000929018 ----------------- Step 1785000 ----- CPU = 5941.8049 (sec) ---------------- -TotEng = -3346.8396 KinEng = 646.1657 Temp = 298.3145 -PotEng = -3993.0054 E_bond = 0.0386 E_angle = 6.5786 -E_dihed = 0.3009 E_impro = 0.0000 E_vdwl = 830.4230 -E_coul = 14680.3380 E_long = -19510.6845 Press = 1167.1917 -Volume = 11030.6861 -SHAKE stats (type/ave/delta) on step 1790000 - 2 1.09002 3.41589e-06 - 4 0.945015 0 - 5 1.00002 8.07166e-06 - 6 109.47 0.000639397 ----------------- Step 1790000 ----- CPU = 5958.4288 (sec) ---------------- -TotEng = -3371.8038 KinEng = 647.2833 Temp = 298.8305 -PotEng = -4019.0872 E_bond = 0.3582 E_angle = 3.6170 -E_dihed = 0.1317 E_impro = 0.0000 E_vdwl = 677.1455 -E_coul = 14812.1140 E_long = -19512.4535 Press = -2026.0376 -Volume = 10890.1360 -SHAKE stats (type/ave/delta) on step 1795000 - 2 1.08997 4.3909e-07 - 4 0.944973 0 - 5 0.999972 5.26141e-06 - 6 109.47 0.000407298 ----------------- Step 1795000 ----- CPU = 5975.5750 (sec) ---------------- -TotEng = -3381.1775 KinEng = 621.7724 Temp = 287.0529 -PotEng = -4002.9499 E_bond = 2.5617 E_angle = 6.4459 -E_dihed = 0.3083 E_impro = 0.0000 E_vdwl = 802.1063 -E_coul = 14698.3677 E_long = -19512.7399 Press = 1015.1343 -Volume = 10657.4568 -SHAKE stats (type/ave/delta) on step 1800000 - 2 1.08999 1.10978e-06 - 4 0.944994 0 - 5 0.999994 8.07335e-06 - 6 109.47 0.000813219 ----------------- Step 1800000 ----- CPU = 5992.8540 (sec) ---------------- -TotEng = -3395.4735 KinEng = 660.1220 Temp = 304.7577 -PotEng = -4055.5955 E_bond = 0.3833 E_angle = 3.6526 -E_dihed = 0.3948 E_impro = 0.0000 E_vdwl = 791.7851 -E_coul = 14660.0452 E_long = -19511.8565 Press = 146.7861 -Volume = 10881.6869 -SHAKE stats (type/ave/delta) on step 1805000 - 2 1.09001 4.13987e-07 - 4 0.945006 0 - 5 1.00001 4.37943e-06 - 6 109.47 0.0004036 ----------------- Step 1805000 ----- CPU = 6009.7891 (sec) ---------------- -TotEng = -3340.0140 KinEng = 652.9657 Temp = 301.4538 -PotEng = -3992.9796 E_bond = 0.2026 E_angle = 3.0234 -E_dihed = 0.5174 E_impro = 0.0000 E_vdwl = 825.8794 -E_coul = 14689.5141 E_long = -19512.1166 Press = 1022.4454 -Volume = 11066.6003 -SHAKE stats (type/ave/delta) on step 1810000 - 2 1.08999 9.11034e-07 - 4 0.94499 0 - 5 0.99999 4.10517e-06 - 6 109.47 0.000430999 ----------------- Step 1810000 ----- CPU = 6026.6834 (sec) ---------------- -TotEng = -3323.5275 KinEng = 658.6071 Temp = 304.0583 -PotEng = -3982.1347 E_bond = 0.6092 E_angle = 2.5665 -E_dihed = 1.4227 E_impro = 0.0000 E_vdwl = 724.6514 -E_coul = 14800.7086 E_long = -19512.0931 Press = -949.8543 -Volume = 11157.4241 -SHAKE stats (type/ave/delta) on step 1815000 - 2 1.08991 9.7506e-07 - 4 0.944919 0 - 5 0.999915 4.12247e-06 - 6 109.47 0.000369308 ----------------- Step 1815000 ----- CPU = 6043.8663 (sec) ---------------- -TotEng = -3334.2385 KinEng = 663.6389 Temp = 306.3813 -PotEng = -3997.8774 E_bond = 0.1043 E_angle = 3.9315 -E_dihed = 0.9728 E_impro = 0.0000 E_vdwl = 802.1289 -E_coul = 14707.5280 E_long = -19512.5429 Press = 811.0911 -Volume = 10847.6467 -SHAKE stats (type/ave/delta) on step 1820000 - 2 1.08986 1.27823e-06 - 4 0.94488 0 - 5 0.999874 5.96343e-06 - 6 109.47 0.000482001 ----------------- Step 1820000 ----- CPU = 6060.9740 (sec) ---------------- -TotEng = -3287.0352 KinEng = 683.8351 Temp = 315.7053 -PotEng = -3970.8703 E_bond = 0.0209 E_angle = 4.0541 -E_dihed = 0.7891 E_impro = 0.0000 E_vdwl = 756.6203 -E_coul = 14775.3061 E_long = -19507.6608 Press = 0.1638 -Volume = 10917.6258 -SHAKE stats (type/ave/delta) on step 1825000 - 2 1.09003 1.01367e-06 - 4 0.945027 0 - 5 1.00003 7.29969e-06 - 6 109.47 0.000509151 ----------------- Step 1825000 ----- CPU = 6077.9933 (sec) ---------------- -TotEng = -3336.6244 KinEng = 661.7187 Temp = 305.4948 -PotEng = -3998.3430 E_bond = 1.0313 E_angle = 3.5405 -E_dihed = 0.1214 E_impro = 0.0000 E_vdwl = 784.8466 -E_coul = 14723.1674 E_long = -19511.0503 Press = 604.1980 -Volume = 10812.1843 -SHAKE stats (type/ave/delta) on step 1830000 - 2 1.08999 1.05375e-06 - 4 0.944989 0 - 5 0.99999 6.47387e-06 - 6 109.47 0.000508737 ----------------- Step 1830000 ----- CPU = 6095.1329 (sec) ---------------- -TotEng = -3388.4947 KinEng = 603.9320 Temp = 278.8165 -PotEng = -3992.4267 E_bond = 0.4935 E_angle = 2.8864 -E_dihed = 0.8171 E_impro = 0.0000 E_vdwl = 779.1878 -E_coul = 14734.6825 E_long = -19510.4941 Press = -270.9553 -Volume = 11233.2540 -SHAKE stats (type/ave/delta) on step 1835000 - 2 1.09005 4.14968e-06 - 4 0.945048 0 - 5 1.00005 1.27391e-05 - 6 109.47 0.000759367 ----------------- Step 1835000 ----- CPU = 6112.2847 (sec) ---------------- -TotEng = -3402.1123 KinEng = 645.3450 Temp = 297.9356 -PotEng = -4047.4572 E_bond = 0.1374 E_angle = 6.1717 -E_dihed = 0.2858 E_impro = 0.0000 E_vdwl = 762.4949 -E_coul = 14696.7745 E_long = -19513.3215 Press = -408.1644 -Volume = 10921.4874 -SHAKE stats (type/ave/delta) on step 1840000 - 2 1.08991 4.23329e-06 - 4 0.944923 0 - 5 0.999916 1.73263e-05 - 6 109.47 0.00136795 ----------------- Step 1840000 ----- CPU = 6129.2398 (sec) ---------------- -TotEng = -3349.9983 KinEng = 631.7414 Temp = 291.6552 -PotEng = -3981.7397 E_bond = 0.7362 E_angle = 2.3886 -E_dihed = 1.1886 E_impro = 0.0000 E_vdwl = 741.9361 -E_coul = 14782.0382 E_long = -19510.0275 Press = -872.0242 -Volume = 11124.9156 -SHAKE stats (type/ave/delta) on step 1845000 - 2 1.08996 2.48701e-06 - 4 0.944962 0 - 5 0.999961 1.01657e-05 - 6 109.47 0.000910341 ----------------- Step 1845000 ----- CPU = 6146.0604 (sec) ---------------- -TotEng = -3315.4353 KinEng = 674.5803 Temp = 311.4326 -PotEng = -3990.0156 E_bond = 0.4535 E_angle = 3.8574 -E_dihed = 0.6437 E_impro = 0.0000 E_vdwl = 765.3198 -E_coul = 14753.4322 E_long = -19513.7223 Press = -85.1221 -Volume = 10954.1768 -SHAKE stats (type/ave/delta) on step 1850000 - 2 1.08996 2.42457e-06 - 4 0.944967 0 - 5 0.999965 8.34447e-06 - 6 109.47 0.000690861 ----------------- Step 1850000 ----- CPU = 6162.7180 (sec) ---------------- -TotEng = -3360.8553 KinEng = 664.5701 Temp = 306.8113 -PotEng = -4025.4255 E_bond = 0.2054 E_angle = 4.7548 -E_dihed = 0.2668 E_impro = 0.0000 E_vdwl = 781.0175 -E_coul = 14697.5638 E_long = -19509.2337 Press = 143.2742 -Volume = 10846.6688 -SHAKE stats (type/ave/delta) on step 1855000 - 2 1.08998 2.08669e-06 - 4 0.944981 0 - 5 0.99998 8.32655e-06 - 6 109.47 0.000623304 ----------------- Step 1855000 ----- CPU = 6179.7565 (sec) ---------------- -TotEng = -3389.6775 KinEng = 638.3948 Temp = 294.7269 -PotEng = -4028.0723 E_bond = 0.9073 E_angle = 4.4354 -E_dihed = 1.0048 E_impro = 0.0000 E_vdwl = 773.6489 -E_coul = 14702.7564 E_long = -19510.8253 Press = -401.3632 -Volume = 11036.7306 -SHAKE stats (type/ave/delta) on step 1860000 - 2 1.09004 1.58933e-06 - 4 0.945037 0 - 5 1.00004 6.02242e-06 - 6 109.47 0.000661737 ----------------- Step 1860000 ----- CPU = 6196.7692 (sec) ---------------- -TotEng = -3326.7596 KinEng = 684.0751 Temp = 315.8161 -PotEng = -4010.8347 E_bond = 1.5424 E_angle = 1.9571 -E_dihed = 1.4206 E_impro = 0.0000 E_vdwl = 716.9011 -E_coul = 14779.3941 E_long = -19512.0500 Press = -880.8201 -Volume = 10904.3854 -SHAKE stats (type/ave/delta) on step 1865000 - 2 1.08999 1.42924e-06 - 4 0.944994 0 - 5 0.999995 4.75534e-06 - 6 109.47 0.000445128 ----------------- Step 1865000 ----- CPU = 6213.9120 (sec) ---------------- -TotEng = -3330.2333 KinEng = 646.4032 Temp = 298.4241 -PotEng = -3976.6365 E_bond = 1.0941 E_angle = 4.0137 -E_dihed = 0.9160 E_impro = 0.0000 E_vdwl = 806.0393 -E_coul = 14723.6556 E_long = -19512.3552 Press = 1187.2926 -Volume = 10732.5845 -SHAKE stats (type/ave/delta) on step 1870000 - 2 1.09007 1.77836e-06 - 4 0.945065 0 - 5 1.00007 7.33082e-06 - 6 109.47 0.000602247 ----------------- Step 1870000 ----- CPU = 6230.8315 (sec) ---------------- -TotEng = -3333.6995 KinEng = 638.0045 Temp = 294.5467 -PotEng = -3971.7039 E_bond = 0.4605 E_angle = 2.3505 -E_dihed = 0.3200 E_impro = 0.0000 E_vdwl = 810.5625 -E_coul = 14722.5830 E_long = -19507.9805 Press = 1108.5871 -Volume = 10947.1695 -SHAKE stats (type/ave/delta) on step 1875000 - 2 1.08992 5.12634e-07 - 4 0.944933 0 - 5 0.99993 4.14764e-06 - 6 109.47 0.000363176 ----------------- Step 1875000 ----- CPU = 6248.1082 (sec) ---------------- -TotEng = -3413.0209 KinEng = 623.0621 Temp = 287.6483 -PotEng = -4036.0830 E_bond = 0.4842 E_angle = 2.7504 -E_dihed = 0.5622 E_impro = 0.0000 E_vdwl = 800.9328 -E_coul = 14670.2781 E_long = -19511.0908 Press = 251.5897 -Volume = 11076.2156 -SHAKE stats (type/ave/delta) on step 1880000 - 2 1.08986 4.19538e-07 - 4 0.944876 0 - 5 0.99987 4.75864e-06 - 6 109.47 0.000545248 ----------------- Step 1880000 ----- CPU = 6263.6869 (sec) ---------------- -TotEng = -3342.6503 KinEng = 657.0358 Temp = 303.3329 -PotEng = -3999.6862 E_bond = 0.2127 E_angle = 2.4129 -E_dihed = 0.2307 E_impro = 0.0000 E_vdwl = 758.3671 -E_coul = 14751.6229 E_long = -19512.5324 Press = -203.4720 -Volume = 11029.0598 -SHAKE stats (type/ave/delta) on step 1885000 - 2 1.09011 3.55543e-08 - 4 0.945092 0 - 5 1.0001 3.42239e-06 - 6 109.47 0.000346806 ----------------- Step 1885000 ----- CPU = 6279.2386 (sec) ---------------- -TotEng = -3345.8401 KinEng = 653.7697 Temp = 301.8250 -PotEng = -3999.6098 E_bond = 0.9297 E_angle = 4.2092 -E_dihed = 0.2509 E_impro = 0.0000 E_vdwl = 750.4711 -E_coul = 14756.7356 E_long = -19512.2064 Press = -157.6544 -Volume = 10894.8150 -SHAKE stats (type/ave/delta) on step 1890000 - 2 1.09 2.95717e-07 - 4 0.945002 0 - 5 1 4.66319e-06 - 6 109.47 0.000412476 ----------------- Step 1890000 ----- CPU = 6294.7359 (sec) ---------------- -TotEng = -3268.0542 KinEng = 681.0696 Temp = 314.4285 -PotEng = -3949.1238 E_bond = 0.8175 E_angle = 2.9030 -E_dihed = 1.2326 E_impro = 0.0000 E_vdwl = 726.3924 -E_coul = 14831.3204 E_long = -19511.7897 Press = -663.9049 -Volume = 11061.6548 -SHAKE stats (type/ave/delta) on step 1895000 - 2 1.08995 8.0852e-07 - 4 0.94496 0 - 5 0.999958 6.48099e-06 - 6 109.47 0.000541785 ----------------- Step 1895000 ----- CPU = 6310.2056 (sec) ---------------- -TotEng = -3367.4580 KinEng = 663.3756 Temp = 306.2598 -PotEng = -4030.8336 E_bond = 0.0406 E_angle = 2.0757 -E_dihed = 0.1996 E_impro = 0.0000 E_vdwl = 714.3061 -E_coul = 14764.0315 E_long = -19511.4871 Press = -1083.3810 -Volume = 10834.7001 -SHAKE stats (type/ave/delta) on step 1900000 - 2 1.09008 2.05204e-06 - 4 0.945065 0 - 5 1.00007 7.57725e-06 - 6 109.47 0.000946941 ----------------- Step 1900000 ----- CPU = 6325.9602 (sec) ---------------- -TotEng = -3390.3579 KinEng = 612.4367 Temp = 282.7429 -PotEng = -4002.7946 E_bond = 2.1644 E_angle = 1.9514 -E_dihed = 0.8372 E_impro = 0.0000 E_vdwl = 775.9001 -E_coul = 14729.5018 E_long = -19513.1494 Press = -63.5644 -Volume = 10945.8378 -SHAKE stats (type/ave/delta) on step 1905000 - 2 1.09004 9.4131e-07 - 4 0.94503 0 - 5 1.00003 4.21267e-06 - 6 109.47 0.00045403 ----------------- Step 1905000 ----- CPU = 6342.6572 (sec) ---------------- -TotEng = -3369.6338 KinEng = 646.6652 Temp = 298.5451 -PotEng = -4016.2990 E_bond = 0.3056 E_angle = 1.0813 -E_dihed = 0.6573 E_impro = 0.0000 E_vdwl = 772.8842 -E_coul = 14721.7761 E_long = -19513.0035 Press = 151.7364 -Volume = 10835.2641 -SHAKE stats (type/ave/delta) on step 1910000 - 2 1.09005 1.00007e-06 - 4 0.945041 0 - 5 1.00004 4.58951e-06 - 6 109.47 0.00053268 ----------------- Step 1910000 ----- CPU = 6359.3657 (sec) ---------------- -TotEng = -3390.2411 KinEng = 649.8936 Temp = 300.0355 -PotEng = -4040.1347 E_bond = 0.9579 E_angle = 3.7232 -E_dihed = 0.3167 E_impro = 0.0000 E_vdwl = 728.8780 -E_coul = 14737.0575 E_long = -19511.0679 Press = -1359.1274 -Volume = 11103.6002 -SHAKE stats (type/ave/delta) on step 1915000 - 2 1.08986 8.94922e-07 - 4 0.944878 0 - 5 0.999873 4.67114e-06 - 6 109.47 0.000420519 ----------------- Step 1915000 ----- CPU = 6376.1927 (sec) ---------------- -TotEng = -3318.3936 KinEng = 641.4667 Temp = 296.1451 -PotEng = -3959.8604 E_bond = 0.3880 E_angle = 1.9104 -E_dihed = 1.0954 E_impro = 0.0000 E_vdwl = 793.4530 -E_coul = 14754.3119 E_long = -19511.0191 Press = 957.1988 -Volume = 10855.7052 -SHAKE stats (type/ave/delta) on step 1920000 - 2 1.09002 2.36816e-06 - 4 0.945017 0 - 5 1.00002 9.87474e-06 - 6 109.47 0.000830717 ----------------- Step 1920000 ----- CPU = 6393.2377 (sec) ---------------- -TotEng = -3340.3835 KinEng = 639.6087 Temp = 295.2874 -PotEng = -3979.9923 E_bond = 0.5550 E_angle = 4.1923 -E_dihed = 0.1355 E_impro = 0.0000 E_vdwl = 825.4439 -E_coul = 14703.7240 E_long = -19514.0429 Press = 1306.9406 -Volume = 11083.0536 -SHAKE stats (type/ave/delta) on step 1925000 - 2 1.08996 2.84609e-06 - 4 0.944967 0 - 5 0.999966 1.5484e-05 - 6 109.47 0.00168325 ----------------- Step 1925000 ----- CPU = 6410.3925 (sec) ---------------- -TotEng = -3408.3755 KinEng = 605.9272 Temp = 279.7377 -PotEng = -4014.3027 E_bond = 0.2723 E_angle = 1.5951 -E_dihed = 0.1231 E_impro = 0.0000 E_vdwl = 780.1005 -E_coul = 14716.4330 E_long = -19512.8268 Press = -191.3898 -Volume = 11027.1794 -SHAKE stats (type/ave/delta) on step 1930000 - 2 1.09 1.93513e-07 - 4 0.944996 0 - 5 0.999997 4.737e-06 - 6 109.47 0.000332225 ----------------- Step 1930000 ----- CPU = 6427.4155 (sec) ---------------- -TotEng = -3419.7283 KinEng = 638.6684 Temp = 294.8532 -PotEng = -4058.3967 E_bond = 0.0563 E_angle = 4.1818 -E_dihed = 0.3166 E_impro = 0.0000 E_vdwl = 762.9103 -E_coul = 14688.2645 E_long = -19514.1261 Press = -764.3229 -Volume = 10983.5402 -SHAKE stats (type/ave/delta) on step 1935000 - 2 1.08996 5.27161e-07 - 4 0.944962 0 - 5 0.999961 5.62967e-06 - 6 109.47 0.000447952 ----------------- Step 1935000 ----- CPU = 6444.0931 (sec) ---------------- -TotEng = -3337.8367 KinEng = 649.3621 Temp = 299.7902 -PotEng = -3987.1988 E_bond = 0.2550 E_angle = 4.3441 -E_dihed = 0.7617 E_impro = 0.0000 E_vdwl = 770.5168 -E_coul = 14749.4709 E_long = -19512.5473 Press = -211.7633 -Volume = 11188.0503 -SHAKE stats (type/ave/delta) on step 1940000 - 2 1.08997 2.01781e-07 - 4 0.944977 0 - 5 0.999977 5.27798e-06 - 6 109.47 0.00058318 ----------------- Step 1940000 ----- CPU = 6460.6707 (sec) ---------------- -TotEng = -3378.7966 KinEng = 636.2137 Temp = 293.7199 -PotEng = -4015.0102 E_bond = 0.1592 E_angle = 4.9828 -E_dihed = 0.4262 E_impro = 0.0000 E_vdwl = 788.4836 -E_coul = 14702.8648 E_long = -19511.9268 Press = -19.0946 -Volume = 11077.8809 -SHAKE stats (type/ave/delta) on step 1945000 - 2 1.09002 1.4701e-06 - 4 0.945013 0 - 5 1.00001 8.886e-06 - 6 109.47 0.00111802 ----------------- Step 1945000 ----- CPU = 6477.7333 (sec) ---------------- -TotEng = -3420.2031 KinEng = 654.1661 Temp = 302.0080 -PotEng = -4074.3692 E_bond = 0.4580 E_angle = 2.9935 -E_dihed = 0.9754 E_impro = 0.0000 E_vdwl = 762.7256 -E_coul = 14669.1270 E_long = -19510.6487 Press = -469.8140 -Volume = 10814.9971 -SHAKE stats (type/ave/delta) on step 1950000 - 2 1.09014 7.30325e-07 - 4 0.945123 0 - 5 1.00013 6.33701e-06 - 6 109.47 0.000612406 ----------------- Step 1950000 ----- CPU = 6495.0977 (sec) ---------------- -TotEng = -3376.7629 KinEng = 609.0875 Temp = 281.1966 -PotEng = -3985.8504 E_bond = 0.1761 E_angle = 3.7016 -E_dihed = 1.3416 E_impro = 0.0000 E_vdwl = 770.6387 -E_coul = 14749.8028 E_long = -19511.5112 Press = 278.8013 -Volume = 10968.6569 -SHAKE stats (type/ave/delta) on step 1955000 - 2 1.08998 1.48468e-07 - 4 0.94498 0 - 5 0.99998 3.73217e-06 - 6 109.47 0.000480051 ----------------- Step 1955000 ----- CPU = 6512.9392 (sec) ---------------- -TotEng = -3321.0039 KinEng = 633.0808 Temp = 292.2736 -PotEng = -3954.0847 E_bond = 3.6844 E_angle = 3.4744 -E_dihed = 1.1021 E_impro = 0.0000 E_vdwl = 777.4326 -E_coul = 14772.2736 E_long = -19512.0517 Press = 693.4869 -Volume = 10789.0521 -SHAKE stats (type/ave/delta) on step 1960000 - 2 1.0901 4.99726e-07 - 4 0.945085 0 - 5 1.00009 5.57919e-06 - 6 109.47 0.000495648 ----------------- Step 1960000 ----- CPU = 6530.2275 (sec) ---------------- -TotEng = -3318.7492 KinEng = 662.6386 Temp = 305.9195 -PotEng = -3981.3878 E_bond = 1.2305 E_angle = 3.5560 -E_dihed = 0.2364 E_impro = 0.0000 E_vdwl = 724.0190 -E_coul = 14802.3309 E_long = -19512.7606 Press = -404.7056 -Volume = 10701.8092 -SHAKE stats (type/ave/delta) on step 1965000 - 2 1.08997 3.07324e-06 - 4 0.944976 0 - 5 0.999978 1.3546e-05 - 6 109.47 0.00129362 ----------------- Step 1965000 ----- CPU = 6547.5034 (sec) ---------------- -TotEng = -3413.0454 KinEng = 616.8794 Temp = 284.7939 -PotEng = -4029.9248 E_bond = 0.2306 E_angle = 3.9826 -E_dihed = 0.2964 E_impro = 0.0000 E_vdwl = 747.9056 -E_coul = 14730.9453 E_long = -19513.2853 Press = -408.2787 -Volume = 10741.5262 -SHAKE stats (type/ave/delta) on step 1970000 - 2 1.08989 2.30901e-07 - 4 0.944902 0 - 5 0.999897 3.26377e-06 - 6 109.47 0.00036734 ----------------- Step 1970000 ----- CPU = 6564.2814 (sec) ---------------- -TotEng = -3368.4365 KinEng = 638.4154 Temp = 294.7364 -PotEng = -4006.8519 E_bond = 0.0384 E_angle = 1.6043 -E_dihed = 0.8572 E_impro = 0.0000 E_vdwl = 798.4551 -E_coul = 14704.3980 E_long = -19512.2049 Press = 555.7354 -Volume = 10869.4128 -SHAKE stats (type/ave/delta) on step 1975000 - 2 1.0899 1.46704e-07 - 4 0.944911 0 - 5 0.999906 4.98048e-06 - 6 109.47 0.000416649 ----------------- Step 1975000 ----- CPU = 6581.6027 (sec) ---------------- -TotEng = -3304.9518 KinEng = 656.5985 Temp = 303.1310 -PotEng = -3961.5503 E_bond = 0.0219 E_angle = 4.6168 -E_dihed = 0.9068 E_impro = 0.0000 E_vdwl = 769.1442 -E_coul = 14776.4159 E_long = -19512.6558 Press = 588.3129 -Volume = 10732.9053 -SHAKE stats (type/ave/delta) on step 1980000 - 2 1.0899 1.6323e-06 - 4 0.944913 0 - 5 0.999909 1.17229e-05 - 6 109.47 0.000787998 ----------------- Step 1980000 ----- CPU = 6598.8563 (sec) ---------------- -TotEng = -3368.3145 KinEng = 604.7414 Temp = 279.1902 -PotEng = -3973.0559 E_bond = 2.6222 E_angle = 2.8302 -E_dihed = 1.4423 E_impro = 0.0000 E_vdwl = 703.2093 -E_coul = 14828.5242 E_long = -19511.6841 Press = -1196.1222 -Volume = 11064.7050 -SHAKE stats (type/ave/delta) on step 1985000 - 2 1.08988 1.93539e-06 - 4 0.944893 0 - 5 0.999887 6.01261e-06 - 6 109.47 0.000631023 ----------------- Step 1985000 ----- CPU = 6615.7149 (sec) ---------------- -TotEng = -3310.9103 KinEng = 678.9499 Temp = 313.4499 -PotEng = -3989.8603 E_bond = 0.7019 E_angle = 2.8634 -E_dihed = 0.5568 E_impro = 0.0000 E_vdwl = 781.9117 -E_coul = 14736.3696 E_long = -19512.2637 Press = 31.9553 -Volume = 11046.6706 -SHAKE stats (type/ave/delta) on step 1990000 - 2 1.09002 1.09982e-07 - 4 0.945018 0 - 5 1.00002 4.45731e-06 - 6 109.47 0.000349509 ----------------- Step 1990000 ----- CPU = 6632.5817 (sec) ---------------- -TotEng = -3356.8097 KinEng = 638.5644 Temp = 294.8052 -PotEng = -3995.3741 E_bond = 0.0890 E_angle = 1.6410 -E_dihed = 0.1482 E_impro = 0.0000 E_vdwl = 733.2787 -E_coul = 14780.9666 E_long = -19511.4976 Press = -737.9108 -Volume = 10945.8784 -SHAKE stats (type/ave/delta) on step 1995000 - 2 1.08979 2.83458e-07 - 4 0.944817 0 - 5 0.999807 4.15407e-06 - 6 109.47 0.000372194 ----------------- Step 1995000 ----- CPU = 6649.2462 (sec) ---------------- -TotEng = -3375.8344 KinEng = 624.3968 Temp = 288.2645 -PotEng = -4000.2312 E_bond = 0.1706 E_angle = 2.2810 -E_dihed = 1.0771 E_impro = 0.0000 E_vdwl = 801.2163 -E_coul = 14707.1073 E_long = -19512.0836 Press = 528.0814 -Volume = 10936.5990 -SHAKE stats (type/ave/delta) on step 2000000 - 2 1.0899 1.61811e-06 - 4 0.944917 0 - 5 0.999913 8.89618e-06 - 6 109.47 0.000664296 ----------------- Step 2000000 ----- CPU = 6665.7735 (sec) ---------------- -TotEng = -3303.5021 KinEng = 668.3174 Temp = 308.5412 -PotEng = -3971.8194 E_bond = 0.5456 E_angle = 4.1823 -E_dihed = 1.4825 E_impro = 0.0000 E_vdwl = 754.2972 -E_coul = 14778.8344 E_long = -19511.1616 Press = -820.8377 -Volume = 11375.2720 -SHAKE stats (type/ave/delta) on step 2005000 - 2 1.08992 9.13089e-07 - 4 0.944932 0 - 5 0.999929 1.08304e-05 - 6 109.47 0.000740484 ----------------- Step 2005000 ----- CPU = 6681.1603 (sec) ---------------- -TotEng = -3326.6445 KinEng = 656.8381 Temp = 303.2416 -PotEng = -3983.4826 E_bond = 0.1414 E_angle = 7.0850 -E_dihed = 1.5248 E_impro = 0.0000 E_vdwl = 763.1925 -E_coul = 14754.7345 E_long = -19510.1608 Press = -74.5278 -Volume = 11065.9162 -SHAKE stats (type/ave/delta) on step 2010000 - 2 1.08993 5.86183e-08 - 4 0.944939 0 - 5 0.999937 4.48647e-06 - 6 109.47 0.000360749 ----------------- Step 2010000 ----- CPU = 6697.0762 (sec) ---------------- -TotEng = -3317.2882 KinEng = 689.1978 Temp = 318.1811 -PotEng = -4006.4860 E_bond = 0.7918 E_angle = 4.0042 -E_dihed = 0.9402 E_impro = 0.0000 E_vdwl = 781.8497 -E_coul = 14718.2492 E_long = -19512.3211 Press = 3.9850 -Volume = 11125.7271 -SHAKE stats (type/ave/delta) on step 2015000 - 2 1.08992 7.27297e-07 - 4 0.94493 0 - 5 0.999927 5.95361e-06 - 6 109.47 0.000533561 ----------------- Step 2015000 ----- CPU = 6712.5555 (sec) ---------------- -TotEng = -3353.7431 KinEng = 668.7161 Temp = 308.7253 -PotEng = -4022.4592 E_bond = 0.8560 E_angle = 2.0724 -E_dihed = 1.0321 E_impro = 0.0000 E_vdwl = 804.8374 -E_coul = 14682.0229 E_long = -19513.2799 Press = 571.1476 -Volume = 11038.2912 -SHAKE stats (type/ave/delta) on step 2020000 - 2 1.09004 6.41371e-06 - 4 0.945034 0 - 5 1.00004 1.65963e-05 - 6 109.47 0.00164011 ----------------- Step 2020000 ----- CPU = 6727.9597 (sec) ---------------- -TotEng = -3358.4293 KinEng = 672.3815 Temp = 310.4175 -PotEng = -4030.8108 E_bond = 1.0203 E_angle = 3.9201 -E_dihed = 1.3722 E_impro = 0.0000 E_vdwl = 708.6454 -E_coul = 14765.2414 E_long = -19511.0102 Press = -1352.4597 -Volume = 10894.4237 -SHAKE stats (type/ave/delta) on step 2025000 - 2 1.09004 9.50027e-07 - 4 0.945033 0 - 5 1.00004 6.78281e-06 - 6 109.47 0.000618777 ----------------- Step 2025000 ----- CPU = 6743.6180 (sec) ---------------- -TotEng = -3312.4007 KinEng = 669.8683 Temp = 309.2572 -PotEng = -3982.2690 E_bond = 0.3038 E_angle = 3.8928 -E_dihed = 0.1310 E_impro = 0.0000 E_vdwl = 786.7376 -E_coul = 14737.3028 E_long = -19510.6370 Press = 620.8818 -Volume = 10797.5887 -SHAKE stats (type/ave/delta) on step 2030000 - 2 1.09004 1.8774e-06 - 4 0.945038 0 - 5 1.00004 6.76473e-06 - 6 109.47 0.000696526 ----------------- Step 2030000 ----- CPU = 6760.4522 (sec) ---------------- -TotEng = -3255.7256 KinEng = 635.9091 Temp = 293.5793 -PotEng = -3891.6347 E_bond = 1.5297 E_angle = 5.1364 -E_dihed = 0.1895 E_impro = 0.0000 E_vdwl = 680.8214 -E_coul = 14931.3981 E_long = -19510.7098 Press = -775.2504 -Volume = 10861.2314 -SHAKE stats (type/ave/delta) on step 2035000 - 2 1.09 1.65261e-06 - 4 0.944999 0 - 5 1 8.86545e-06 - 6 109.47 0.000652926 ----------------- Step 2035000 ----- CPU = 6778.0934 (sec) ---------------- -TotEng = -3311.3788 KinEng = 669.0827 Temp = 308.8946 -PotEng = -3980.4615 E_bond = 0.4687 E_angle = 5.7520 -E_dihed = 0.3396 E_impro = 0.0000 E_vdwl = 795.6444 -E_coul = 14727.6557 E_long = -19510.3219 Press = 500.6096 -Volume = 11161.8085 -SHAKE stats (type/ave/delta) on step 2040000 - 2 1.08989 2.26101e-06 - 4 0.944903 0 - 5 0.999898 6.68504e-06 - 6 109.47 0.000521516 ----------------- Step 2040000 ----- CPU = 6795.2033 (sec) ---------------- -TotEng = -3315.8916 KinEng = 630.2413 Temp = 290.9627 -PotEng = -3946.1328 E_bond = 1.0757 E_angle = 5.1655 -E_dihed = 0.5871 E_impro = 0.0000 E_vdwl = 729.4047 -E_coul = 14828.2100 E_long = -19510.5758 Press = -723.2509 -Volume = 11204.1665 -SHAKE stats (type/ave/delta) on step 2045000 - 2 1.09007 9.38291e-07 - 4 0.945065 0 - 5 1.00007 8.60052e-06 - 6 109.47 0.000774308 ----------------- Step 2045000 ----- CPU = 6812.5879 (sec) ---------------- -TotEng = -3360.3237 KinEng = 627.8304 Temp = 289.8497 -PotEng = -3988.1542 E_bond = 0.0749 E_angle = 4.9626 -E_dihed = 0.1600 E_impro = 0.0000 E_vdwl = 761.5831 -E_coul = 14756.8552 E_long = -19511.7900 Press = -155.2502 -Volume = 10925.7957 -SHAKE stats (type/ave/delta) on step 2050000 - 2 1.08999 8.0654e-07 - 4 0.944994 0 - 5 0.999994 9.19963e-06 - 6 109.47 0.000746602 ----------------- Step 2050000 ----- CPU = 6829.5747 (sec) ---------------- -TotEng = -3331.0365 KinEng = 671.2489 Temp = 309.8946 -PotEng = -4002.2853 E_bond = 2.1205 E_angle = 3.9064 -E_dihed = 0.7248 E_impro = 0.0000 E_vdwl = 734.0738 -E_coul = 14768.3019 E_long = -19511.4127 Press = -200.4542 -Volume = 10715.9227 -SHAKE stats (type/ave/delta) on step 2055000 - 2 1.09008 1.14923e-06 - 4 0.945068 0 - 5 1.00007 7.45819e-06 - 6 109.47 0.000558633 ----------------- Step 2055000 ----- CPU = 6846.5274 (sec) ---------------- -TotEng = -3375.6013 KinEng = 645.0161 Temp = 297.7838 -PotEng = -4020.6174 E_bond = 0.0787 E_angle = 3.1411 -E_dihed = 0.4679 E_impro = 0.0000 E_vdwl = 760.1986 -E_coul = 14726.2592 E_long = -19510.7629 Press = -249.1597 -Volume = 10930.9517 -SHAKE stats (type/ave/delta) on step 2060000 - 2 1.09 1.64818e-06 - 4 0.945003 0 - 5 1 8.6375e-06 - 6 109.47 0.000762168 ----------------- Step 2060000 ----- CPU = 6863.5227 (sec) ---------------- -TotEng = -3389.3605 KinEng = 646.7117 Temp = 298.5666 -PotEng = -4036.0722 E_bond = 0.7687 E_angle = 5.6309 -E_dihed = 1.3766 E_impro = 0.0000 E_vdwl = 788.6075 -E_coul = 14681.8646 E_long = -19514.3205 Press = -247.9644 -Volume = 11107.7181 -SHAKE stats (type/ave/delta) on step 2065000 - 2 1.09 1.0024e-06 - 4 0.945002 0 - 5 1 5.37811e-06 - 6 109.47 0.000411224 ----------------- Step 2065000 ----- CPU = 6880.6004 (sec) ---------------- -TotEng = -3325.4620 KinEng = 660.5502 Temp = 304.9554 -PotEng = -3986.0123 E_bond = 0.5517 E_angle = 3.5530 -E_dihed = 0.2012 E_impro = 0.0000 E_vdwl = 749.4812 -E_coul = 14773.0569 E_long = -19512.8562 Press = -481.8974 -Volume = 11033.3030 -SHAKE stats (type/ave/delta) on step 2070000 - 2 1.08995 2.021e-06 - 4 0.94496 0 - 5 0.999959 1.02328e-05 - 6 109.47 0.000933059 ----------------- Step 2070000 ----- CPU = 6897.5066 (sec) ---------------- -TotEng = -3355.0552 KinEng = 634.2660 Temp = 292.8208 -PotEng = -3989.3212 E_bond = 0.6592 E_angle = 4.5766 -E_dihed = 1.7735 E_impro = 0.0000 E_vdwl = 798.1230 -E_coul = 14717.6843 E_long = -19512.1379 Press = 884.5812 -Volume = 10771.0432 -SHAKE stats (type/ave/delta) on step 2075000 - 2 1.09005 4.2869e-07 - 4 0.945043 0 - 5 1.00005 4.53533e-06 - 6 109.47 0.000468027 ----------------- Step 2075000 ----- CPU = 6913.9817 (sec) ---------------- -TotEng = -3340.9245 KinEng = 638.7180 Temp = 294.8761 -PotEng = -3979.6425 E_bond = 1.3299 E_angle = 4.3148 -E_dihed = 0.5129 E_impro = 0.0000 E_vdwl = 700.5735 -E_coul = 14826.5806 E_long = -19512.9541 Press = -1864.5155 -Volume = 11216.3182 -SHAKE stats (type/ave/delta) on step 2080000 - 2 1.08989 1.88189e-06 - 4 0.944902 0 - 5 0.999898 5.95718e-06 - 6 109.47 0.000781305 ----------------- Step 2080000 ----- CPU = 6930.2935 (sec) ---------------- -TotEng = -3374.2918 KinEng = 665.8435 Temp = 307.3991 -PotEng = -4040.1354 E_bond = 1.0422 E_angle = 2.3561 -E_dihed = 0.9032 E_impro = 0.0000 E_vdwl = 739.6634 -E_coul = 14724.8651 E_long = -19508.9654 Press = -779.3082 -Volume = 10893.5306 -SHAKE stats (type/ave/delta) on step 2085000 - 2 1.09003 1.55592e-06 - 4 0.945023 0 - 5 1.00003 6.26506e-06 - 6 109.47 0.000701372 ----------------- Step 2085000 ----- CPU = 6946.6085 (sec) ---------------- -TotEng = -3327.5714 KinEng = 664.3295 Temp = 306.7002 -PotEng = -3991.9009 E_bond = 1.9135 E_angle = 5.4831 -E_dihed = 1.2872 E_impro = 0.0000 E_vdwl = 754.3941 -E_coul = 14753.8134 E_long = -19508.7922 Press = -24.7718 -Volume = 10903.5013 -SHAKE stats (type/ave/delta) on step 2090000 - 2 1.08997 5.22296e-07 - 4 0.944975 0 - 5 0.999974 5.85966e-06 - 6 109.47 0.000460519 ----------------- Step 2090000 ----- CPU = 6963.0558 (sec) ---------------- -TotEng = -3331.4355 KinEng = 659.1870 Temp = 304.3260 -PotEng = -3990.6224 E_bond = 0.8227 E_angle = 4.8331 -E_dihed = 1.3431 E_impro = 0.0000 E_vdwl = 751.2158 -E_coul = 14765.4645 E_long = -19514.3017 Press = -392.1298 -Volume = 11095.9079 -SHAKE stats (type/ave/delta) on step 2095000 - 2 1.08993 7.55031e-07 - 4 0.944938 0 - 5 0.999935 6.03406e-06 - 6 109.47 0.000435085 ----------------- Step 2095000 ----- CPU = 6979.7429 (sec) ---------------- -TotEng = -3382.8787 KinEng = 641.2443 Temp = 296.0424 -PotEng = -4024.1230 E_bond = 0.4222 E_angle = 7.2412 -E_dihed = 0.4037 E_impro = 0.0000 E_vdwl = 846.6877 -E_coul = 14631.6852 E_long = -19510.5630 Press = 1069.6973 -Volume = 11102.3350 -SHAKE stats (type/ave/delta) on step 2100000 - 2 1.09003 9.18338e-07 - 4 0.945025 0 - 5 1.00003 3.98848e-06 - 6 109.47 0.000427326 ----------------- Step 2100000 ----- CPU = 6996.5236 (sec) ---------------- -TotEng = -3319.8232 KinEng = 636.5571 Temp = 293.8785 -PotEng = -3956.3804 E_bond = 1.2098 E_angle = 4.8052 -E_dihed = 0.4435 E_impro = 0.0000 E_vdwl = 758.2532 -E_coul = 14792.8240 E_long = -19513.9160 Press = -266.5782 -Volume = 11058.9951 -SHAKE stats (type/ave/delta) on step 2105000 - 2 1.08996 1.11745e-06 - 4 0.944965 0 - 5 0.999964 5.20504e-06 - 6 109.47 0.000543108 ----------------- Step 2105000 ----- CPU = 7013.2414 (sec) ---------------- -TotEng = -3249.0017 KinEng = 662.8215 Temp = 306.0040 -PotEng = -3911.8233 E_bond = 0.2952 E_angle = 3.9603 -E_dihed = 0.1986 E_impro = 0.0000 E_vdwl = 734.5168 -E_coul = 14858.9324 E_long = -19509.7265 Press = -262.8250 -Volume = 11138.4182 -SHAKE stats (type/ave/delta) on step 2110000 - 2 1.09006 3.69276e-06 - 4 0.945055 0 - 5 1.00006 9.45829e-06 - 6 109.47 0.000951951 ----------------- Step 2110000 ----- CPU = 7030.0994 (sec) ---------------- -TotEng = -3427.7392 KinEng = 652.7335 Temp = 301.3466 -PotEng = -4080.4727 E_bond = 0.0024 E_angle = 5.3476 -E_dihed = 0.4044 E_impro = 0.0000 E_vdwl = 758.2092 -E_coul = 14668.0999 E_long = -19512.5361 Press = -758.5565 -Volume = 10921.3522 -SHAKE stats (type/ave/delta) on step 2115000 - 2 1.09 1.06979e-06 - 4 0.945 0 - 5 1 6.50905e-06 - 6 109.47 0.000544789 ----------------- Step 2115000 ----- CPU = 7046.8365 (sec) ---------------- -TotEng = -3347.5213 KinEng = 660.9306 Temp = 305.1310 -PotEng = -4008.4519 E_bond = 1.0689 E_angle = 4.2128 -E_dihed = 0.3574 E_impro = 0.0000 E_vdwl = 760.9394 -E_coul = 14736.2373 E_long = -19511.2678 Press = -543.1429 -Volume = 11145.1508 -SHAKE stats (type/ave/delta) on step 2120000 - 2 1.09001 2.47325e-06 - 4 0.94501 0 - 5 1.00001 7.04276e-06 - 6 109.47 0.000519549 ----------------- Step 2120000 ----- CPU = 7063.8810 (sec) ---------------- -TotEng = -3381.1367 KinEng = 616.0473 Temp = 284.4098 -PotEng = -3997.1840 E_bond = 0.0871 E_angle = 4.1665 -E_dihed = 0.4973 E_impro = 0.0000 E_vdwl = 757.6911 -E_coul = 14749.5324 E_long = -19509.1584 Press = -447.6729 -Volume = 11039.1997 -SHAKE stats (type/ave/delta) on step 2125000 - 2 1.08996 2.34101e-07 - 4 0.944966 0 - 5 0.999965 3.39569e-06 - 6 109.47 0.000352313 ----------------- Step 2125000 ----- CPU = 7081.1833 (sec) ---------------- -TotEng = -3345.8077 KinEng = 650.5348 Temp = 300.3316 -PotEng = -3996.3425 E_bond = 0.0013 E_angle = 6.7886 -E_dihed = 1.1543 E_impro = 0.0000 E_vdwl = 702.1009 -E_coul = 14804.9102 E_long = -19511.2978 Press = -1146.9373 -Volume = 10949.3248 -SHAKE stats (type/ave/delta) on step 2130000 - 2 1.09012 2.34405e-06 - 4 0.945104 0 - 5 1.00011 5.93524e-06 - 6 109.47 0.000418236 ----------------- Step 2130000 ----- CPU = 7096.8580 (sec) ---------------- -TotEng = -3372.6054 KinEng = 641.6594 Temp = 296.2341 -PotEng = -4014.2648 E_bond = 0.2719 E_angle = 4.4212 -E_dihed = 0.3250 E_impro = 0.0000 E_vdwl = 760.5570 -E_coul = 14730.6093 E_long = -19510.4492 Press = -316.1642 -Volume = 11065.6750 -SHAKE stats (type/ave/delta) on step 2135000 - 2 1.08998 2.19288e-06 - 4 0.944983 0 - 5 0.999982 5.94064e-06 - 6 109.47 0.000577224 ----------------- Step 2135000 ----- CPU = 7112.7318 (sec) ---------------- -TotEng = -3317.2920 KinEng = 647.7524 Temp = 299.0470 -PotEng = -3965.0444 E_bond = 0.2683 E_angle = 7.6485 -E_dihed = 0.1332 E_impro = 0.0000 E_vdwl = 749.8749 -E_coul = 14788.3290 E_long = -19511.2983 Press = -391.0497 -Volume = 11104.0579 -SHAKE stats (type/ave/delta) on step 2140000 - 2 1.08994 5.85899e-07 - 4 0.944951 0 - 5 0.999949 3.8853e-06 - 6 109.47 0.000379124 ----------------- Step 2140000 ----- CPU = 7127.9995 (sec) ---------------- -TotEng = -3344.6136 KinEng = 654.5254 Temp = 302.1739 -PotEng = -3999.1390 E_bond = 0.0434 E_angle = 2.8739 -E_dihed = 0.1674 E_impro = 0.0000 E_vdwl = 753.0116 -E_coul = 14759.7053 E_long = -19514.9406 Press = -338.0558 -Volume = 11043.0178 -SHAKE stats (type/ave/delta) on step 2145000 - 2 1.09002 3.25593e-07 - 4 0.945017 0 - 5 1.00002 3.91649e-06 - 6 109.47 0.000385553 ----------------- Step 2145000 ----- CPU = 7143.4565 (sec) ---------------- -TotEng = -3301.4495 KinEng = 651.6105 Temp = 300.8282 -PotEng = -3953.0600 E_bond = 1.1082 E_angle = 7.3340 -E_dihed = 0.3445 E_impro = 0.0000 E_vdwl = 714.1201 -E_coul = 14832.8783 E_long = -19508.8451 Press = -1089.4137 -Volume = 11043.0026 -SHAKE stats (type/ave/delta) on step 2150000 - 2 1.08995 1.45625e-06 - 4 0.944957 0 - 5 0.999955 7.04183e-06 - 6 109.47 0.000787706 ----------------- Step 2150000 ----- CPU = 7158.5065 (sec) ---------------- -TotEng = -3355.0501 KinEng = 652.0678 Temp = 301.0393 -PotEng = -4007.1179 E_bond = 1.9156 E_angle = 2.0869 -E_dihed = 0.2596 E_impro = 0.0000 E_vdwl = 760.6793 -E_coul = 14741.4431 E_long = -19513.5024 Press = 387.9165 -Volume = 10800.3131 -SHAKE stats (type/ave/delta) on step 2155000 - 2 1.09019 4.86059e-07 - 4 0.945161 0 - 5 1.00017 4.97655e-06 - 6 109.47 0.000396439 ----------------- Step 2155000 ----- CPU = 7175.0138 (sec) ---------------- -TotEng = -3320.8885 KinEng = 645.4184 Temp = 297.9695 -PotEng = -3966.3069 E_bond = 0.0544 E_angle = 5.3441 -E_dihed = 1.9110 E_impro = 0.0000 E_vdwl = 700.4922 -E_coul = 14836.5902 E_long = -19510.6989 Press = -1053.0282 -Volume = 10947.0325 -SHAKE stats (type/ave/delta) on step 2160000 - 2 1.09002 2.50644e-06 - 4 0.94502 0 - 5 1.00002 9.89236e-06 - 6 109.47 0.000993539 ----------------- Step 2160000 ----- CPU = 7191.8780 (sec) ---------------- -TotEng = -3323.1040 KinEng = 634.8153 Temp = 293.0744 -PotEng = -3957.9193 E_bond = 2.0570 E_angle = 3.9943 -E_dihed = 1.4726 E_impro = 0.0000 E_vdwl = 701.3485 -E_coul = 14843.1531 E_long = -19509.9448 Press = -1479.4202 -Volume = 11052.8346 -SHAKE stats (type/ave/delta) on step 2165000 - 2 1.09004 8.64495e-07 - 4 0.945033 0 - 5 1.00004 5.31673e-06 - 6 109.47 0.000499385 ----------------- Step 2165000 ----- CPU = 7209.0858 (sec) ---------------- -TotEng = -3402.6025 KinEng = 650.7805 Temp = 300.4450 -PotEng = -4053.3829 E_bond = 1.6998 E_angle = 3.0704 -E_dihed = 0.2697 E_impro = 0.0000 E_vdwl = 761.3278 -E_coul = 14689.6708 E_long = -19509.4214 Press = -927.5845 -Volume = 11291.8472 -SHAKE stats (type/ave/delta) on step 2170000 - 2 1.08998 1.59593e-07 - 4 0.944982 0 - 5 0.999982 5.60691e-06 - 6 109.47 0.000359423 ----------------- Step 2170000 ----- CPU = 7225.9508 (sec) ---------------- -TotEng = -3309.4792 KinEng = 665.2887 Temp = 307.1430 -PotEng = -3974.7679 E_bond = 0.4459 E_angle = 4.5921 -E_dihed = 0.5707 E_impro = 0.0000 E_vdwl = 733.6340 -E_coul = 14798.5765 E_long = -19512.5873 Press = -845.7246 -Volume = 10989.1774 -SHAKE stats (type/ave/delta) on step 2175000 - 2 1.08997 3.08246e-08 - 4 0.944972 1.55431e-15 - 5 0.999972 4.1338e-06 - 6 109.47 0.000383419 ----------------- Step 2175000 ----- CPU = 7242.5911 (sec) ---------------- -TotEng = -3349.0893 KinEng = 670.7946 Temp = 309.6849 -PotEng = -4019.8840 E_bond = 0.1811 E_angle = 3.2891 -E_dihed = 0.2203 E_impro = 0.0000 E_vdwl = 778.4882 -E_coul = 14706.6215 E_long = -19508.6842 Press = -44.7913 -Volume = 11045.2823 -SHAKE stats (type/ave/delta) on step 2180000 - 2 1.08995 1.02261e-06 - 4 0.944958 0 - 5 0.999957 9.78234e-06 - 6 109.47 0.00071011 ----------------- Step 2180000 ----- CPU = 7259.0508 (sec) ---------------- -TotEng = -3411.9610 KinEng = 602.2460 Temp = 278.0381 -PotEng = -4014.2069 E_bond = 0.2172 E_angle = 4.4574 -E_dihed = 0.3588 E_impro = 0.0000 E_vdwl = 768.5731 -E_coul = 14722.5467 E_long = -19510.3602 Press = -581.6204 -Volume = 11176.2236 -SHAKE stats (type/ave/delta) on step 2185000 - 2 1.08986 1.8893e-06 - 4 0.94488 0 - 5 0.999874 7.83423e-06 - 6 109.47 0.000779773 ----------------- Step 2185000 ----- CPU = 7275.8557 (sec) ---------------- -TotEng = -3338.8403 KinEng = 646.4387 Temp = 298.4405 -PotEng = -3985.2790 E_bond = 0.2246 E_angle = 2.8743 -E_dihed = 0.6693 E_impro = 0.0000 E_vdwl = 766.5649 -E_coul = 14756.3410 E_long = -19511.9531 Press = -120.6141 -Volume = 11098.1898 -SHAKE stats (type/ave/delta) on step 2190000 - 2 1.08999 1.9369e-06 - 4 0.944991 0 - 5 0.999992 5.98951e-06 - 6 109.47 0.000662089 ----------------- Step 2190000 ----- CPU = 7292.6703 (sec) ---------------- -TotEng = -3348.9371 KinEng = 663.3017 Temp = 306.2257 -PotEng = -4012.2388 E_bond = 1.8714 E_angle = 2.0287 -E_dihed = 0.6721 E_impro = 0.0000 E_vdwl = 742.5523 -E_coul = 14752.8707 E_long = -19512.2339 Press = -293.9876 -Volume = 10799.4250 -SHAKE stats (type/ave/delta) on step 2195000 - 2 1.08996 8.57696e-07 - 4 0.944968 0 - 5 0.999966 8.11592e-06 - 6 109.47 0.000931669 ----------------- Step 2195000 ----- CPU = 7309.2717 (sec) ---------------- -TotEng = -3385.9372 KinEng = 632.6277 Temp = 292.0644 -PotEng = -4018.5649 E_bond = 0.0267 E_angle = 3.6159 -E_dihed = 0.3153 E_impro = 0.0000 E_vdwl = 812.6217 -E_coul = 14677.7534 E_long = -19512.8980 Press = 829.8772 -Volume = 10762.6101 -SHAKE stats (type/ave/delta) on step 2200000 - 2 1.09001 2.87976e-06 - 4 0.945011 0 - 5 1.00001 1.01524e-05 - 6 109.47 0.00100662 ----------------- Step 2200000 ----- CPU = 7325.6365 (sec) ---------------- -TotEng = -3340.2461 KinEng = 646.4533 Temp = 298.4473 -PotEng = -3986.6994 E_bond = 0.0978 E_angle = 2.5774 -E_dihed = 1.3500 E_impro = 0.0000 E_vdwl = 863.8515 -E_coul = 14656.1211 E_long = -19510.6972 Press = 1805.1466 -Volume = 10951.6259 -SHAKE stats (type/ave/delta) on step 2205000 - 2 1.09002 2.43018e-06 - 4 0.945015 0 - 5 1.00002 1.05573e-05 - 6 109.47 0.000686955 ----------------- Step 2205000 ----- CPU = 7342.2875 (sec) ---------------- -TotEng = -3317.3373 KinEng = 648.3292 Temp = 299.3133 -PotEng = -3965.6664 E_bond = 0.3295 E_angle = 3.7801 -E_dihed = 0.8136 E_impro = 0.0000 E_vdwl = 738.7482 -E_coul = 14800.0734 E_long = -19509.4114 Press = -204.0888 -Volume = 10863.9330 -SHAKE stats (type/ave/delta) on step 2210000 - 2 1.09001 5.9768e-07 - 4 0.945008 0 - 5 1.00001 4.87442e-06 - 6 109.47 0.000432223 ----------------- Step 2210000 ----- CPU = 7359.0123 (sec) ---------------- -TotEng = -3373.1059 KinEng = 644.5394 Temp = 297.5637 -PotEng = -4017.6453 E_bond = 0.3673 E_angle = 6.4312 -E_dihed = 1.0848 E_impro = 0.0000 E_vdwl = 803.9387 -E_coul = 14681.1777 E_long = -19510.6451 Press = 422.1299 -Volume = 10974.3890 -SHAKE stats (type/ave/delta) on step 2215000 - 2 1.0901 2.90079e-06 - 4 0.945092 0 - 5 1.0001 6.5598e-06 - 6 109.47 0.000595545 ----------------- Step 2215000 ----- CPU = 7376.1184 (sec) ---------------- -TotEng = -3355.5756 KinEng = 654.9156 Temp = 302.3541 -PotEng = -4010.4913 E_bond = 0.7470 E_angle = 3.2403 -E_dihed = 0.6189 E_impro = 0.0000 E_vdwl = 780.0247 -E_coul = 14716.5361 E_long = -19511.6582 Press = -92.6586 -Volume = 11045.9866 -SHAKE stats (type/ave/delta) on step 2220000 - 2 1.08998 2.5922e-06 - 4 0.944987 0 - 5 0.999987 1.05262e-05 - 6 109.47 0.000650247 ----------------- Step 2220000 ----- CPU = 7393.1487 (sec) ---------------- -TotEng = -3347.8681 KinEng = 647.3091 Temp = 298.8424 -PotEng = -3995.1772 E_bond = 0.0635 E_angle = 4.0804 -E_dihed = 0.7005 E_impro = 0.0000 E_vdwl = 829.2893 -E_coul = 14683.0652 E_long = -19512.3761 Press = 1223.2191 -Volume = 10954.7237 -SHAKE stats (type/ave/delta) on step 2225000 - 2 1.08997 1.77956e-06 - 4 0.944977 0 - 5 0.999977 1.11477e-05 - 6 109.47 0.000851507 ----------------- Step 2225000 ----- CPU = 7410.6352 (sec) ---------------- -TotEng = -3328.0103 KinEng = 674.2216 Temp = 311.2670 -PotEng = -4002.2319 E_bond = 0.5057 E_angle = 3.9360 -E_dihed = 0.2482 E_impro = 0.0000 E_vdwl = 724.1475 -E_coul = 14780.2041 E_long = -19511.2734 Press = -1073.5892 -Volume = 11179.1856 -SHAKE stats (type/ave/delta) on step 2230000 - 2 1.09001 1.10988e-06 - 4 0.945006 0 - 5 1.00001 7.02409e-06 - 6 109.47 0.000585852 ----------------- Step 2230000 ----- CPU = 7427.5969 (sec) ---------------- -TotEng = -3322.6616 KinEng = 686.6770 Temp = 317.0173 -PotEng = -4009.3386 E_bond = 0.2957 E_angle = 5.2905 -E_dihed = 1.0261 E_impro = 0.0000 E_vdwl = 742.1240 -E_coul = 14751.6920 E_long = -19509.7669 Press = -397.3695 -Volume = 10865.0144 -SHAKE stats (type/ave/delta) on step 2235000 - 2 1.08993 7.41621e-07 - 4 0.94494 0 - 5 0.999937 3.89517e-06 - 6 109.47 0.000377526 ----------------- Step 2235000 ----- CPU = 7444.5926 (sec) ---------------- -TotEng = -3329.0646 KinEng = 634.0188 Temp = 292.7067 -PotEng = -3963.0834 E_bond = 0.2854 E_angle = 6.4871 -E_dihed = 0.1860 E_impro = 0.0000 E_vdwl = 741.1124 -E_coul = 14800.1833 E_long = -19511.3376 Press = -392.8817 -Volume = 11096.7759 -SHAKE stats (type/ave/delta) on step 2240000 - 2 1.09004 5.11962e-08 - 4 0.945036 0 - 5 1.00004 4.02713e-06 - 6 109.47 0.000362547 ----------------- Step 2240000 ----- CPU = 7461.7696 (sec) ---------------- -TotEng = -3358.9449 KinEng = 631.7013 Temp = 291.6367 -PotEng = -3990.6463 E_bond = 0.7008 E_angle = 7.0095 -E_dihed = 0.7389 E_impro = 0.0000 E_vdwl = 713.1320 -E_coul = 14799.2753 E_long = -19511.5028 Press = -1571.8393 -Volume = 11172.7182 -SHAKE stats (type/ave/delta) on step 2245000 - 2 1.09012 5.39575e-07 - 4 0.945106 0 - 5 1.00011 5.45589e-06 - 6 109.47 0.000479413 ----------------- Step 2245000 ----- CPU = 7479.0598 (sec) ---------------- -TotEng = -3382.8597 KinEng = 652.6793 Temp = 301.3216 -PotEng = -4035.5389 E_bond = 0.5987 E_angle = 3.0263 -E_dihed = 1.3046 E_impro = 0.0000 E_vdwl = 785.6608 -E_coul = 14689.0560 E_long = -19515.1852 Press = 173.1286 -Volume = 10793.0648 -SHAKE stats (type/ave/delta) on step 2250000 - 2 1.09015 6.11511e-07 - 4 0.945132 1.11022e-15 - 5 1.00014 4.12491e-06 - 6 109.47 0.000380253 ----------------- Step 2250000 ----- CPU = 7496.0897 (sec) ---------------- -TotEng = -3276.4266 KinEng = 651.4122 Temp = 300.7366 -PotEng = -3927.8388 E_bond = 0.0719 E_angle = 5.2908 -E_dihed = 1.0738 E_impro = 0.0000 E_vdwl = 749.5850 -E_coul = 14822.6606 E_long = -19506.5210 Press = 245.3642 -Volume = 10873.1745 -SHAKE stats (type/ave/delta) on step 2255000 - 2 1.09019 4.94101e-07 - 4 0.945161 0 - 5 1.00017 6.32468e-06 - 6 109.47 0.000636753 ----------------- Step 2255000 ----- CPU = 7511.6922 (sec) ---------------- -TotEng = -3247.1446 KinEng = 644.8506 Temp = 297.7074 -PotEng = -3891.9952 E_bond = 0.7289 E_angle = 4.9529 -E_dihed = 1.8462 E_impro = 0.0000 E_vdwl = 801.5963 -E_coul = 14812.6436 E_long = -19513.7631 Press = 1584.9650 -Volume = 10854.6088 -SHAKE stats (type/ave/delta) on step 2260000 - 2 1.08991 3.88303e-07 - 4 0.94492 0 - 5 0.999916 3.8758e-06 - 6 109.47 0.000421211 ----------------- Step 2260000 ----- CPU = 7527.8438 (sec) ---------------- -TotEng = -3325.3746 KinEng = 661.0130 Temp = 305.1690 -PotEng = -3986.3876 E_bond = 0.4244 E_angle = 5.0941 -E_dihed = 0.8285 E_impro = 0.0000 E_vdwl = 718.0766 -E_coul = 14803.3513 E_long = -19514.1626 Press = -741.6908 -Volume = 10907.6169 -SHAKE stats (type/ave/delta) on step 2265000 - 2 1.08986 4.253e-07 - 4 0.944876 0 - 5 0.99987 4.77009e-06 - 6 109.47 0.000524697 ----------------- Step 2265000 ----- CPU = 7543.8793 (sec) ---------------- -TotEng = -3338.4854 KinEng = 650.4819 Temp = 300.3072 -PotEng = -3988.9673 E_bond = 1.5520 E_angle = 7.0943 -E_dihed = 1.1238 E_impro = 0.0000 E_vdwl = 775.6668 -E_coul = 14737.9933 E_long = -19512.3975 Press = 139.2486 -Volume = 11056.8253 -SHAKE stats (type/ave/delta) on step 2270000 - 2 1.09001 1.66654e-06 - 4 0.945012 0 - 5 1.00001 6.8688e-06 - 6 109.47 0.000648747 ----------------- Step 2270000 ----- CPU = 7559.7721 (sec) ---------------- -TotEng = -3360.4242 KinEng = 622.6866 Temp = 287.4749 -PotEng = -3983.1108 E_bond = 0.1782 E_angle = 1.8026 -E_dihed = 0.2492 E_impro = 0.0000 E_vdwl = 748.9086 -E_coul = 14777.2247 E_long = -19511.4742 Press = -376.7132 -Volume = 11040.4986 -SHAKE stats (type/ave/delta) on step 2275000 - 2 1.09001 1.03796e-06 - 4 0.945004 0 - 5 1.00001 7.01964e-06 - 6 109.47 0.000550738 ----------------- Step 2275000 ----- CPU = 7575.7094 (sec) ---------------- -TotEng = -3355.9305 KinEng = 642.0885 Temp = 296.4322 -PotEng = -3998.0191 E_bond = 0.0052 E_angle = 5.6306 -E_dihed = 1.0987 E_impro = 0.0000 E_vdwl = 716.1626 -E_coul = 14787.1068 E_long = -19508.0229 Press = -817.4756 -Volume = 10730.2180 -SHAKE stats (type/ave/delta) on step 2280000 - 2 1.09016 6.67235e-07 - 4 0.945135 0 - 5 1.00015 8.05339e-06 - 6 109.47 0.000592295 ----------------- Step 2280000 ----- CPU = 7593.8896 (sec) ---------------- -TotEng = -3371.7446 KinEng = 634.5977 Temp = 292.9739 -PotEng = -4006.3423 E_bond = 0.3685 E_angle = 2.3983 -E_dihed = 0.6073 E_impro = 0.0000 E_vdwl = 771.7948 -E_coul = 14733.7925 E_long = -19515.3036 Press = -244.0570 -Volume = 11043.9117 -SHAKE stats (type/ave/delta) on step 2285000 - 2 1.08993 9.34874e-08 - 4 0.944943 0 - 5 0.999941 4.82679e-06 - 6 109.47 0.000380374 ----------------- Step 2285000 ----- CPU = 7611.2007 (sec) ---------------- -TotEng = -3364.9087 KinEng = 633.3223 Temp = 292.3851 -PotEng = -3998.2310 E_bond = 0.1269 E_angle = 1.9440 -E_dihed = 0.2225 E_impro = 0.0000 E_vdwl = 747.0193 -E_coul = 14766.7998 E_long = -19514.3434 Press = -73.7784 -Volume = 10795.4490 -SHAKE stats (type/ave/delta) on step 2290000 - 2 1.09009 1.83658e-06 - 4 0.945076 0 - 5 1.00008 1.11802e-05 - 6 109.47 0.000954322 ----------------- Step 2290000 ----- CPU = 7628.7737 (sec) ---------------- -TotEng = -3349.3813 KinEng = 662.5040 Temp = 305.8574 -PotEng = -4011.8853 E_bond = 1.1707 E_angle = 3.0034 -E_dihed = 0.1200 E_impro = 0.0000 E_vdwl = 782.5981 -E_coul = 14711.9635 E_long = -19510.7410 Press = 369.8092 -Volume = 10895.7838 -SHAKE stats (type/ave/delta) on step 2295000 - 2 1.09016 4.03449e-07 - 4 0.945138 0 - 5 1.00015 5.34165e-06 - 6 109.47 0.000509314 ----------------- Step 2295000 ----- CPU = 7646.0274 (sec) ---------------- -TotEng = -3347.8769 KinEng = 656.1158 Temp = 302.9081 -PotEng = -4003.9927 E_bond = 0.6896 E_angle = 3.1834 -E_dihed = 0.4284 E_impro = 0.0000 E_vdwl = 757.1483 -E_coul = 14744.4697 E_long = -19509.9120 Press = -123.9757 -Volume = 10971.0925 -SHAKE stats (type/ave/delta) on step 2300000 - 2 1.08993 3.99973e-07 - 4 0.944937 0 - 5 0.999934 4.18436e-06 - 6 109.47 0.000426241 ----------------- Step 2300000 ----- CPU = 7663.1699 (sec) ---------------- -TotEng = -3258.6601 KinEng = 715.1087 Temp = 330.1433 -PotEng = -3973.7688 E_bond = 0.7860 E_angle = 4.3374 -E_dihed = 0.9335 E_impro = 0.0000 E_vdwl = 762.7554 -E_coul = 14768.3578 E_long = -19510.9389 Press = 163.2607 -Volume = 10944.2745 -SHAKE stats (type/ave/delta) on step 2305000 - 2 1.09006 7.99548e-07 - 4 0.945053 0 - 5 1.00006 4.43166e-06 - 6 109.47 0.000400429 ----------------- Step 2305000 ----- CPU = 7680.3336 (sec) ---------------- -TotEng = -3376.3841 KinEng = 645.7423 Temp = 298.1190 -PotEng = -4022.1264 E_bond = 0.6590 E_angle = 3.8933 -E_dihed = 0.2024 E_impro = 0.0000 E_vdwl = 782.5538 -E_coul = 14702.2251 E_long = -19511.6600 Press = -68.1785 -Volume = 11003.9890 -SHAKE stats (type/ave/delta) on step 2310000 - 2 1.08992 1.90703e-06 - 4 0.944931 0 - 5 0.999929 7.02564e-06 - 6 109.47 0.00066118 ----------------- Step 2310000 ----- CPU = 7697.3050 (sec) ---------------- -TotEng = -3395.0170 KinEng = 634.7641 Temp = 293.0507 -PotEng = -4029.7810 E_bond = 0.3918 E_angle = 3.3302 -E_dihed = 1.0799 E_impro = 0.0000 E_vdwl = 803.0415 -E_coul = 14673.2661 E_long = -19510.8905 Press = 625.2607 -Volume = 10931.4526 -SHAKE stats (type/ave/delta) on step 2315000 - 2 1.08983 1.7098e-06 - 4 0.944854 0 - 5 0.999846 8.71044e-06 - 6 109.47 0.00060087 ----------------- Step 2315000 ----- CPU = 7714.3298 (sec) ---------------- -TotEng = -3288.6717 KinEng = 651.4103 Temp = 300.7358 -PotEng = -3940.0820 E_bond = 0.1354 E_angle = 2.9324 -E_dihed = 0.2195 E_impro = 0.0000 E_vdwl = 802.1006 -E_coul = 14761.7652 E_long = -19507.2352 Press = 1202.4123 -Volume = 10911.4436 -SHAKE stats (type/ave/delta) on step 2320000 - 2 1.0899 9.5974e-07 - 4 0.944913 0 - 5 0.999911 8.25306e-06 - 6 109.47 0.000696874 ----------------- Step 2320000 ----- CPU = 7731.2961 (sec) ---------------- -TotEng = -3333.9011 KinEng = 627.1221 Temp = 289.5227 -PotEng = -3961.0233 E_bond = 0.0152 E_angle = 3.2017 -E_dihed = 0.3468 E_impro = 0.0000 E_vdwl = 696.5600 -E_coul = 14852.2860 E_long = -19513.4330 Press = -942.5840 -Volume = 10886.4456 -SHAKE stats (type/ave/delta) on step 2325000 - 2 1.08994 2.88023e-06 - 4 0.944948 0 - 5 0.999946 9.34567e-06 - 6 109.47 0.000890166 ----------------- Step 2325000 ----- CPU = 7748.4755 (sec) ---------------- -TotEng = -3319.2002 KinEng = 662.3341 Temp = 305.7789 -PotEng = -3981.5343 E_bond = 0.1689 E_angle = 3.0691 -E_dihed = 0.1042 E_impro = 0.0000 E_vdwl = 727.2639 -E_coul = 14797.4693 E_long = -19509.6097 Press = -574.2034 -Volume = 10960.1550 -SHAKE stats (type/ave/delta) on step 2330000 - 2 1.0899 9.67982e-07 - 4 0.944914 0 - 5 0.99991 3.7771e-06 - 6 109.47 0.000463426 ----------------- Step 2330000 ----- CPU = 7764.9907 (sec) ---------------- -TotEng = -3311.4102 KinEng = 668.3098 Temp = 308.5377 -PotEng = -3979.7200 E_bond = 0.5338 E_angle = 2.1320 -E_dihed = 0.2971 E_impro = 0.0000 E_vdwl = 714.3440 -E_coul = 14813.4114 E_long = -19510.4382 Press = -859.7667 -Volume = 10960.1718 -SHAKE stats (type/ave/delta) on step 2335000 - 2 1.09005 1.49745e-06 - 4 0.945046 0 - 5 1.00005 5.07988e-06 - 6 109.47 0.00058337 ----------------- Step 2335000 ----- CPU = 7781.7705 (sec) ---------------- -TotEng = -3319.6309 KinEng = 662.2824 Temp = 305.7551 -PotEng = -3981.9134 E_bond = 1.2236 E_angle = 2.8155 -E_dihed = 0.6398 E_impro = 0.0000 E_vdwl = 732.6696 -E_coul = 14790.5061 E_long = -19509.7680 Press = -69.2268 -Volume = 10700.9555 -SHAKE stats (type/ave/delta) on step 2340000 - 2 1.09003 3.67633e-07 - 4 0.945029 0 - 5 1.00003 3.88224e-06 - 6 109.47 0.000348713 ----------------- Step 2340000 ----- CPU = 7798.4622 (sec) ---------------- -TotEng = -3339.6482 KinEng = 642.5144 Temp = 296.6288 -PotEng = -3982.1626 E_bond = 0.5664 E_angle = 1.2656 -E_dihed = 0.6237 E_impro = 0.0000 E_vdwl = 730.5593 -E_coul = 14794.1572 E_long = -19509.3348 Press = -581.6387 -Volume = 11036.8374 -SHAKE stats (type/ave/delta) on step 2345000 - 2 1.09005 2.43892e-07 - 4 0.945046 0 - 5 1.00005 3.82813e-06 - 6 109.47 0.000410002 ----------------- Step 2345000 ----- CPU = 7815.3555 (sec) ---------------- -TotEng = -3305.0263 KinEng = 675.9810 Temp = 312.0793 -PotEng = -3981.0073 E_bond = 0.1118 E_angle = 3.4403 -E_dihed = 1.3019 E_impro = 0.0000 E_vdwl = 744.5216 -E_coul = 14782.5429 E_long = -19512.9258 Press = -272.0008 -Volume = 11057.3587 -SHAKE stats (type/ave/delta) on step 2350000 - 2 1.09008 4.61678e-07 - 4 0.945073 0 - 5 1.00008 3.84904e-06 - 6 109.47 0.000350841 ----------------- Step 2350000 ----- CPU = 7832.7329 (sec) ---------------- -TotEng = -3348.9015 KinEng = 634.9372 Temp = 293.1306 -PotEng = -3983.8387 E_bond = 1.5754 E_angle = 4.5247 -E_dihed = 0.0634 E_impro = 0.0000 E_vdwl = 739.0015 -E_coul = 14783.4789 E_long = -19512.4824 Press = -2.0180 -Volume = 10765.0999 -SHAKE stats (type/ave/delta) on step 2355000 - 2 1.09016 4.44161e-07 - 4 0.94514 0 - 5 1.00015 3.77968e-06 - 6 109.47 0.000426588 ----------------- Step 2355000 ----- CPU = 7849.3404 (sec) ---------------- -TotEng = -3307.5319 KinEng = 661.8702 Temp = 305.5648 -PotEng = -3969.4022 E_bond = 1.0023 E_angle = 3.9520 -E_dihed = 1.7594 E_impro = 0.0000 E_vdwl = 747.0020 -E_coul = 14788.3130 E_long = -19511.4308 Press = -333.1660 -Volume = 11012.9498 -SHAKE stats (type/ave/delta) on step 2360000 - 2 1.09004 4.01336e-06 - 4 0.945039 0 - 5 1.00004 9.59861e-06 - 6 109.47 0.0010319 ----------------- Step 2360000 ----- CPU = 7866.2351 (sec) ---------------- -TotEng = -3379.0886 KinEng = 636.2612 Temp = 293.7419 -PotEng = -4015.3498 E_bond = 0.4076 E_angle = 6.8003 -E_dihed = 0.3277 E_impro = 0.0000 E_vdwl = 782.4524 -E_coul = 14705.8947 E_long = -19511.2323 Press = -345.9638 -Volume = 11172.2516 -SHAKE stats (type/ave/delta) on step 2365000 - 2 1.08988 6.67315e-06 - 4 0.944901 0 - 5 0.999893 8.80395e-06 - 6 109.47 0.00102701 ----------------- Step 2365000 ----- CPU = 7883.0065 (sec) ---------------- -TotEng = -3382.2518 KinEng = 643.4949 Temp = 297.0815 -PotEng = -4025.7467 E_bond = 0.4029 E_angle = 4.7562 -E_dihed = 0.4395 E_impro = 0.0000 E_vdwl = 804.6748 -E_coul = 14678.6084 E_long = -19514.6285 Press = 694.4564 -Volume = 10898.2362 -SHAKE stats (type/ave/delta) on step 2370000 - 2 1.08999 8.77792e-07 - 4 0.94499 0 - 5 0.99999 3.47679e-06 - 6 109.47 0.000391494 ----------------- Step 2370000 ----- CPU = 7899.7567 (sec) ---------------- -TotEng = -3349.6036 KinEng = 650.2645 Temp = 300.2068 -PotEng = -3999.8680 E_bond = 0.8405 E_angle = 3.0076 -E_dihed = 0.4050 E_impro = 0.0000 E_vdwl = 790.9808 -E_coul = 14717.8903 E_long = -19512.9922 Press = 482.7137 -Volume = 11036.1177 -SHAKE stats (type/ave/delta) on step 2375000 - 2 1.0899 1.50355e-06 - 4 0.944909 0 - 5 0.999905 3.76658e-06 - 6 109.47 0.000383507 ----------------- Step 2375000 ----- CPU = 7916.3794 (sec) ---------------- -TotEng = -3323.4039 KinEng = 659.7949 Temp = 304.6067 -PotEng = -3983.1988 E_bond = 0.7935 E_angle = 3.4385 -E_dihed = 0.1116 E_impro = 0.0000 E_vdwl = 766.9427 -E_coul = 14756.5138 E_long = -19510.9989 Press = 232.2734 -Volume = 11078.9119 -SHAKE stats (type/ave/delta) on step 2380000 - 2 1.08992 7.64164e-07 - 4 0.944928 0 - 5 0.999925 5.78322e-06 - 6 109.47 0.000703636 ----------------- Step 2380000 ----- CPU = 7932.0120 (sec) ---------------- -TotEng = -3388.8570 KinEng = 631.5964 Temp = 291.5883 -PotEng = -4020.4534 E_bond = 0.1151 E_angle = 7.2266 -E_dihed = 0.2337 E_impro = 0.0000 E_vdwl = 810.2263 -E_coul = 14673.2970 E_long = -19511.5521 Press = 571.1572 -Volume = 10921.6045 -SHAKE stats (type/ave/delta) on step 2385000 - 2 1.09002 6.24492e-07 - 4 0.945016 0 - 5 1.00002 4.97756e-06 - 6 109.47 0.000448533 ----------------- Step 2385000 ----- CPU = 7947.6527 (sec) ---------------- -TotEng = -3380.3285 KinEng = 629.1012 Temp = 290.4363 -PotEng = -4009.4297 E_bond = 0.2561 E_angle = 5.9776 -E_dihed = 0.9036 E_impro = 0.0000 E_vdwl = 781.4969 -E_coul = 14716.1986 E_long = -19514.2625 Press = 82.4451 -Volume = 10929.3402 -SHAKE stats (type/ave/delta) on step 2390000 - 2 1.09003 2.14587e-06 - 4 0.945026 0 - 5 1.00003 8.09459e-06 - 6 109.47 0.000694253 ----------------- Step 2390000 ----- CPU = 7963.5464 (sec) ---------------- -TotEng = -3316.0124 KinEng = 672.8948 Temp = 310.6545 -PotEng = -3988.9072 E_bond = 0.1803 E_angle = 5.4365 -E_dihed = 0.2854 E_impro = 0.0000 E_vdwl = 831.9342 -E_coul = 14687.6139 E_long = -19514.3574 Press = 1164.0252 -Volume = 11064.3018 -SHAKE stats (type/ave/delta) on step 2395000 - 2 1.0899 2.21582e-07 - 4 0.944916 0 - 5 0.999912 4.3312e-06 - 6 109.47 0.000350865 ----------------- Step 2395000 ----- CPU = 7979.0299 (sec) ---------------- -TotEng = -3372.4318 KinEng = 632.2362 Temp = 291.8837 -PotEng = -4004.6680 E_bond = 0.3651 E_angle = 3.2349 -E_dihed = 1.1200 E_impro = 0.0000 E_vdwl = 749.5128 -E_coul = 14751.6928 E_long = -19510.5937 Press = -859.8524 -Volume = 11286.3160 -SHAKE stats (type/ave/delta) on step 2400000 - 2 1.09006 1.63263e-06 - 4 0.945049 0 - 5 1.00005 6.99652e-06 - 6 109.47 0.000551527 ----------------- Step 2400000 ----- CPU = 7994.8126 (sec) ---------------- -TotEng = -3432.7804 KinEng = 614.3235 Temp = 283.6139 -PotEng = -4047.1039 E_bond = 2.3070 E_angle = 2.1689 -E_dihed = 0.4588 E_impro = 0.0000 E_vdwl = 737.9489 -E_coul = 14721.4518 E_long = -19511.4393 Press = -725.3280 -Volume = 10965.0593 -SHAKE stats (type/ave/delta) on step 2405000 - 2 1.08992 1.67244e-06 - 4 0.944934 0 - 5 0.999932 1.04096e-05 - 6 109.47 0.000904696 ----------------- Step 2405000 ----- CPU = 8012.1206 (sec) ---------------- -TotEng = -3348.6223 KinEng = 656.9904 Temp = 303.3119 -PotEng = -4005.6127 E_bond = 0.4604 E_angle = 4.8098 -E_dihed = 0.4553 E_impro = 0.0000 E_vdwl = 749.7900 -E_coul = 14751.6442 E_long = -19512.7725 Press = -333.2014 -Volume = 10917.7040 -SHAKE stats (type/ave/delta) on step 2410000 - 2 1.08993 1.49739e-06 - 4 0.944937 0 - 5 0.999934 5.9177e-06 - 6 109.47 0.00045783 ----------------- Step 2410000 ----- CPU = 8029.5753 (sec) ---------------- -TotEng = -3362.4090 KinEng = 667.8057 Temp = 308.3050 -PotEng = -4030.2147 E_bond = 1.1105 E_angle = 5.5827 -E_dihed = 0.2283 E_impro = 0.0000 E_vdwl = 747.5708 -E_coul = 14729.0757 E_long = -19513.7828 Press = -270.8462 -Volume = 10827.0818 -SHAKE stats (type/ave/delta) on step 2415000 - 2 1.0901 1.60651e-06 - 4 0.945091 0 - 5 1.0001 1.18409e-05 - 6 109.47 0.000792685 ----------------- Step 2415000 ----- CPU = 8046.7380 (sec) ---------------- -TotEng = -3345.8306 KinEng = 667.5893 Temp = 308.2051 -PotEng = -4013.4199 E_bond = 1.1733 E_angle = 4.3072 -E_dihed = 0.1475 E_impro = 0.0000 E_vdwl = 741.0729 -E_coul = 14752.0192 E_long = -19512.1400 Press = -567.9530 -Volume = 10976.2561 -SHAKE stats (type/ave/delta) on step 2420000 - 2 1.09007 2.63366e-07 - 4 0.945064 0 - 5 1.00007 5.40119e-06 - 6 109.47 0.000357236 ----------------- Step 2420000 ----- CPU = 8064.4434 (sec) ---------------- -TotEng = -3362.1797 KinEng = 645.6956 Temp = 298.0975 -PotEng = -4007.8754 E_bond = 0.0501 E_angle = 3.5793 -E_dihed = 0.4507 E_impro = 0.0000 E_vdwl = 805.0945 -E_coul = 14694.7537 E_long = -19511.8037 Press = 688.3778 -Volume = 10908.3348 -SHAKE stats (type/ave/delta) on step 2425000 - 2 1.09012 9.79231e-08 - 4 0.945108 0 - 5 1.00012 3.3352e-06 - 6 109.47 0.000368694 ----------------- Step 2425000 ----- CPU = 8081.4098 (sec) ---------------- -TotEng = -3366.4605 KinEng = 635.8621 Temp = 293.5577 -PotEng = -4002.3227 E_bond = 0.1061 E_angle = 3.5977 -E_dihed = 1.1273 E_impro = 0.0000 E_vdwl = 786.6073 -E_coul = 14717.1627 E_long = -19510.9237 Press = 284.1108 -Volume = 10882.1481 -SHAKE stats (type/ave/delta) on step 2430000 - 2 1.09004 1.93926e-06 - 4 0.945036 0 - 5 1.00004 6.08662e-06 - 6 109.47 0.000510297 ----------------- Step 2430000 ----- CPU = 8098.8708 (sec) ---------------- -TotEng = -3366.6830 KinEng = 621.4523 Temp = 286.9051 -PotEng = -3988.1353 E_bond = 2.0405 E_angle = 2.6133 -E_dihed = 0.5686 E_impro = 0.0000 E_vdwl = 760.9360 -E_coul = 14757.5671 E_long = -19511.8608 Press = -351.7155 -Volume = 10953.7842 -SHAKE stats (type/ave/delta) on step 2435000 - 2 1.08995 2.68157e-06 - 4 0.944958 0 - 5 0.999957 6.91952e-06 - 6 109.47 0.000832026 ----------------- Step 2435000 ----- CPU = 8116.4313 (sec) ---------------- -TotEng = -3362.9025 KinEng = 655.6318 Temp = 302.6847 -PotEng = -4018.5342 E_bond = 0.3322 E_angle = 4.5969 -E_dihed = 1.8394 E_impro = 0.0000 E_vdwl = 793.6436 -E_coul = 14694.0334 E_long = -19512.9797 Press = 285.5034 -Volume = 10989.7902 -SHAKE stats (type/ave/delta) on step 2440000 - 2 1.08999 1.2868e-06 - 4 0.944989 0 - 5 0.999989 8.02105e-06 - 6 109.47 0.000782924 ----------------- Step 2440000 ----- CPU = 8133.8384 (sec) ---------------- -TotEng = -3319.8497 KinEng = 678.0402 Temp = 313.0299 -PotEng = -3997.8899 E_bond = 0.1328 E_angle = 3.1599 -E_dihed = 0.5884 E_impro = 0.0000 E_vdwl = 791.6143 -E_coul = 14718.5283 E_long = -19511.9135 Press = -17.8912 -Volume = 11245.9545 -SHAKE stats (type/ave/delta) on step 2445000 - 2 1.09001 1.14245e-07 - 4 0.945009 0 - 5 1.00001 3.90532e-06 - 6 109.47 0.00036211 ----------------- Step 2445000 ----- CPU = 8151.6069 (sec) ---------------- -TotEng = -3390.1568 KinEng = 661.4850 Temp = 305.3869 -PotEng = -4051.6418 E_bond = 1.0695 E_angle = 2.2572 -E_dihed = 0.9502 E_impro = 0.0000 E_vdwl = 779.1705 -E_coul = 14676.5827 E_long = -19511.6720 Press = -311.6090 -Volume = 10892.4263 -SHAKE stats (type/ave/delta) on step 2450000 - 2 1.09005 1.09593e-06 - 4 0.945045 0 - 5 1.00005 5.78459e-06 - 6 109.47 0.00044433 ----------------- Step 2450000 ----- CPU = 8169.1524 (sec) ---------------- -TotEng = -3396.7302 KinEng = 597.1958 Temp = 275.7066 -PotEng = -3993.9260 E_bond = 0.2908 E_angle = 4.3531 -E_dihed = 0.9276 E_impro = 0.0000 E_vdwl = 738.7807 -E_coul = 14773.6416 E_long = -19511.9198 Press = -563.0310 -Volume = 11016.0470 -SHAKE stats (type/ave/delta) on step 2455000 - 2 1.09004 4.00279e-06 - 4 0.945033 0 - 5 1.00003 9.21636e-06 - 6 109.47 0.00104712 ----------------- Step 2455000 ----- CPU = 8185.8981 (sec) ---------------- -TotEng = -3376.4176 KinEng = 638.2912 Temp = 294.6791 -PotEng = -4014.7088 E_bond = 0.5810 E_angle = 2.8848 -E_dihed = 1.4788 E_impro = 0.0000 E_vdwl = 800.1760 -E_coul = 14691.3438 E_long = -19511.1732 Press = 316.9603 -Volume = 11124.1550 -SHAKE stats (type/ave/delta) on step 2460000 - 2 1.09008 1.94579e-06 - 4 0.945069 0 - 5 1.00007 9.13087e-06 - 6 109.47 0.000666893 ----------------- Step 2460000 ----- CPU = 8203.0807 (sec) ---------------- -TotEng = -3370.9639 KinEng = 637.6678 Temp = 294.3913 -PotEng = -4008.6316 E_bond = 0.2638 E_angle = 3.3350 -E_dihed = 0.3125 E_impro = 0.0000 E_vdwl = 774.3136 -E_coul = 14725.1035 E_long = -19511.9600 Press = 117.6711 -Volume = 11059.8670 -SHAKE stats (type/ave/delta) on step 2465000 - 2 1.08991 1.95549e-06 - 4 0.944925 0 - 5 0.999922 1.02331e-05 - 6 109.47 0.00132836 ----------------- Step 2465000 ----- CPU = 8220.3414 (sec) ---------------- -TotEng = -3366.8485 KinEng = 647.0079 Temp = 298.7033 -PotEng = -4013.8564 E_bond = 1.1491 E_angle = 4.0375 -E_dihed = 1.3499 E_impro = 0.0000 E_vdwl = 801.2999 -E_coul = 14690.4133 E_long = -19512.1062 Press = 614.5505 -Volume = 10728.2922 -SHAKE stats (type/ave/delta) on step 2470000 - 2 1.08995 1.44445e-06 - 4 0.944952 0 - 5 0.99995 7.35068e-06 - 6 109.47 0.000682224 ----------------- Step 2470000 ----- CPU = 8237.5431 (sec) ---------------- -TotEng = -3375.8772 KinEng = 623.0154 Temp = 287.6267 -PotEng = -3998.8926 E_bond = 0.2181 E_angle = 2.7979 -E_dihed = 0.7096 E_impro = 0.0000 E_vdwl = 731.9710 -E_coul = 14777.9898 E_long = -19512.5788 Press = -566.8376 -Volume = 10738.6902 -SHAKE stats (type/ave/delta) on step 2475000 - 2 1.08989 3.74968e-07 - 4 0.944909 0 - 5 0.999904 4.47089e-06 - 6 109.47 0.000383876 ----------------- Step 2475000 ----- CPU = 8254.7608 (sec) ---------------- -TotEng = -3292.9305 KinEng = 684.7539 Temp = 316.1295 -PotEng = -3977.6843 E_bond = 0.0105 E_angle = 6.7287 -E_dihed = 1.3178 E_impro = 0.0000 E_vdwl = 780.7382 -E_coul = 14747.1056 E_long = -19513.5851 Press = 727.4152 -Volume = 10784.7593 -SHAKE stats (type/ave/delta) on step 2480000 - 2 1.08998 3.73106e-07 - 4 0.944986 0 - 5 0.999986 4.70214e-06 - 6 109.47 0.000383575 ----------------- Step 2480000 ----- CPU = 8271.4931 (sec) ---------------- -TotEng = -3350.4274 KinEng = 652.5035 Temp = 301.2405 -PotEng = -4002.9309 E_bond = 1.9015 E_angle = 3.0163 -E_dihed = 0.2524 E_impro = 0.0000 E_vdwl = 767.5293 -E_coul = 14738.9808 E_long = -19514.6112 Press = -395.6791 -Volume = 11248.6992 -SHAKE stats (type/ave/delta) on step 2485000 - 2 1.09004 3.71562e-06 - 4 0.945038 0 - 5 1.00004 1.23622e-05 - 6 109.47 0.00105067 ----------------- Step 2485000 ----- CPU = 8288.8911 (sec) ---------------- -TotEng = -3380.5684 KinEng = 649.2651 Temp = 299.7454 -PotEng = -4029.8335 E_bond = 0.0238 E_angle = 8.2512 -E_dihed = 0.3770 E_impro = 0.0000 E_vdwl = 782.0012 -E_coul = 14689.0086 E_long = -19509.4954 Press = 408.8764 -Volume = 10606.7760 -SHAKE stats (type/ave/delta) on step 2490000 - 2 1.09003 1.64952e-06 - 4 0.94503 0 - 5 1.00003 4.7441e-06 - 6 109.47 0.000412265 ----------------- Step 2490000 ----- CPU = 8305.8742 (sec) ---------------- -TotEng = -3341.5162 KinEng = 635.5155 Temp = 293.3976 -PotEng = -3977.0317 E_bond = 1.2544 E_angle = 2.9422 -E_dihed = 0.8958 E_impro = 0.0000 E_vdwl = 731.7283 -E_coul = 14798.2964 E_long = -19512.1489 Press = -576.9018 -Volume = 11011.1773 -SHAKE stats (type/ave/delta) on step 2495000 - 2 1.09002 4.36315e-07 - 4 0.945014 0 - 5 1.00002 3.59312e-06 - 6 109.47 0.000376437 ----------------- Step 2495000 ----- CPU = 8322.8568 (sec) ---------------- -TotEng = -3334.9487 KinEng = 628.4278 Temp = 290.1255 -PotEng = -3963.3764 E_bond = 0.2841 E_angle = 7.7271 -E_dihed = 0.8288 E_impro = 0.0000 E_vdwl = 769.7780 -E_coul = 14768.5726 E_long = -19510.5671 Press = -260.7552 -Volume = 11198.0001 -SHAKE stats (type/ave/delta) on step 2500000 - 2 1.09009 2.55328e-07 - 4 0.945075 0 - 5 1.00008 3.89337e-06 - 6 109.47 0.000390604 ----------------- Step 2500000 ----- CPU = 8340.5058 (sec) ---------------- -TotEng = -3343.5390 KinEng = 654.0969 Temp = 301.9761 -PotEng = -3997.6359 E_bond = 0.6641 E_angle = 2.7762 -E_dihed = 0.4874 E_impro = 0.0000 E_vdwl = 740.9643 -E_coul = 14767.2750 E_long = -19509.8030 Press = -367.9831 -Volume = 10840.7313 -Loop time of 8340.51 on 6 procs for 2500000 steps with 1090 atoms - -Pair time (%) = 4677.52 (56.0819) -Bond time (%) = 14.0326 (0.168246) -Kspce time (%) = 1299.2 (15.577) -Neigh time (%) = 691.098 (8.28605) -Comm time (%) = 611.306 (7.32937) -Outpt time (%) = 0.108031 (0.00129526) -Other time (%) = 1047.24 (12.5561) - -Nlocal: 181.667 ave 196 max 170 min -Histogram: 1 1 1 0 0 1 1 0 0 1 -Nghost: 4924.67 ave 4990 max 4854 min -Histogram: 1 1 0 0 0 1 1 1 0 1 -Neighs: 66098.7 ave 70380 max 62265 min -Histogram: 1 0 1 1 1 0 0 0 1 1 - -Total # of neighbors = 396592 -Ave neighs/atom = 363.846 -Ave special neighs/atom = 2.05872 -Neighbor list builds = 206217 -Dangerous builds = 32815 - -write_restart restart.*.lmp -PPPM initialization ... - G vector (1/distance) = 0.26783 - grid = 12 12 12 - stencil order = 5 - estimated absolute RMS force accuracy = 0.0257669 - estimated relative force accuracy = 7.75963e-05 - using double precision FFTs - 3d grid and FFT values/proc = 2717 288 -write_data data.*.lmp -PPPM initialization ... - G vector (1/distance) = 0.26783 - grid = 12 12 12 - stencil order = 5 - estimated absolute RMS force accuracy = 0.0257669 - estimated relative force accuracy = 7.75963e-05 - using double precision FFTs - 3d grid and FFT values/proc = 2717 288 diff --git a/examples/USER/fep/CC-CO/fep01/log.reference b/examples/USER/fep/CC-CO/fep01/log.reference deleted file mode 100644 index 674ac65d24..0000000000 --- a/examples/USER/fep/CC-CO/fep01/log.reference +++ /dev/null @@ -1,285 +0,0 @@ -LAMMPS (18 Apr 2014-ICMS) -WARNING: OMP_NUM_THREADS environment is not set. (../comm.cpp:100) - using 1 OpenMP thread(s) per MPI task -# created by fftool - -units real -boundary p p p - -atom_style full -bond_style harmonic -angle_style harmonic -dihedral_style opls -special_bonds lj/coul 0.0 0.0 0.5 - -read_data data.0.lmp - orthogonal box = (-13.4438 -13.4438 -13.4438) to (13.4438 13.4438 13.4438) - 2 by 2 by 2 MPI processor grid - reading atoms ... - 1090 atoms - scanning bonds ... - 1 = max bonds/atom - scanning angles ... - 10 = max angles/atom - scanning dihedrals ... - 12 = max dihedrals/atom - reading bonds ... - 729 bonds - reading angles ... - 377 angles - reading dihedrals ... - 16 dihedrals - 5 = max # of 1-2 neighbors - 4 = max # of 1-3 neighbors - 8 = max # of 1-4 neighbors - 9 = max # of special neighbors -# read_restart restart.*.lmp -# reset_timestep 0 - -pair_style hybrid lj/cut/coul/long 10.0 10.0 lj/cut/coul/long/soft 1 0.5 10.0 10.0 10.0 -pair_modify tail no -kspace_style pppm 1.0e-4 - -pair_coeff 1 1 none # C-CO C-CO -pair_coeff 1 2 none # C-CO C-D -pair_coeff 1 3 none # C-CO H-D -pair_coeff 1 4 none # C-CO H-H1 -pair_coeff 1 5 none # C-CO OHD- -pair_coeff 1 6 none # C-CO HOD- -pair_coeff 1 7 lj/cut/coul/long 0.0000 1.0000 # C-CO Hw -pair_coeff 1 8 lj/cut/coul/long 0.1013 3.3286 # C-CO Ow -pair_coeff 2 2 none # C-D C-D -pair_coeff 2 3 none # C-D H-D -pair_coeff 2 4 none # C-D H-H1 -pair_coeff 2 5 none # C-D OHD- -pair_coeff 2 6 none # C-D HOD- -pair_coeff 2 7 lj/cut/coul/long/soft 0.0000 1.0000 1.0 # C-D Hw -pair_coeff 2 8 lj/cut/coul/long/soft 0.1013 3.3286 1.0 # C-D Ow -pair_coeff 3 3 none # H-D H-D -pair_coeff 3 4 lj/cut/coul/long/soft 0.0300 2.5000 1.0 # H-D H-H1 -pair_coeff 3 5 none # H-D OHD- -pair_coeff 3 6 none # H-D HOD- -pair_coeff 3 7 lj/cut/coul/long/soft 0.0000 1.0000 1.0 # H-D Hw -pair_coeff 3 8 lj/cut/coul/long/soft 0.0683 2.8131 1.0 # H-D Ow -pair_coeff 4 4 none # H-H1 H-H1 -pair_coeff 4 5 none # H-H1 OHD- -pair_coeff 4 6 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # H-H1 HOD- -pair_coeff 4 7 lj/cut/coul/long 0.0000 1.0000 # H-H1 Hw -pair_coeff 4 8 lj/cut/coul/long 0.0683 2.8131 # H-H1 Ow -pair_coeff 5 5 none # OHD- OHD- -pair_coeff 5 6 none # OHD- HOD- -pair_coeff 5 7 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # OHD- Hw -pair_coeff 5 8 lj/cut/coul/long/soft 0.1625 3.1427 0.0 # OHD- Ow -pair_coeff 6 6 none # HOD- HOD- -pair_coeff 6 7 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # HOD- Hw -pair_coeff 6 8 lj/cut/coul/long/soft 0.0000 1.7792 0.0 # HOD- Ow -pair_coeff 7 7 lj/cut/coul/long 0.0000 1.0000 # Hw Hw -pair_coeff 7 8 lj/cut/coul/long 0.0000 1.0000 # Hw Ow -pair_coeff 8 8 lj/cut/coul/long 0.1554 3.1655 # Ow Ow - -variable nsteps equal 2500000 -variable nprint equal ${nsteps}/500 -variable nprint equal 2500000/500 -variable ndump equal ${nsteps}/100 -variable ndump equal 2500000/100 -# variable nrestart equal ${nsteps}/10 - -variable temp equal 300.0 -variable press equal 1.0 - -neighbor 2.0 bin - -timestep 2.0 - -# velocity all create ${temp} 12345 - -thermo_style multi -thermo ${nprint} -thermo 5000 - -fix fSHAKE all shake 0.0001 20 ${nprint} b 2 4 5 a 6 -fix fSHAKE all shake 0.0001 20 5000 b 2 4 5 a 6 - 1 = # of size 2 clusters - 0 = # of size 3 clusters - 2 = # of size 4 clusters - 360 = # of frozen angles - -fix fNPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 500 -fix fNPT all npt temp 300 ${temp} 100 iso ${press} ${press} 500 -fix fNPT all npt temp 300 300 100 iso ${press} ${press} 500 -fix fNPT all npt temp 300 300 100 iso 1 ${press} 500 -fix fNPT all npt temp 300 300 100 iso 1 1 500 - -run 250000 -PPPM initialization ... - G vector (1/distance) = 0.270213 - grid = 15 15 15 - stencil order = 5 - estimated absolute RMS force accuracy = 0.0169033 - estimated relative force accuracy = 5.09037e-05 - using double precision FFTs - 3d grid and FFT values/proc = 2744 512 -SHAKE stats (type/ave/delta) on step 0 - 2 1.09 4.99625e-06 - 4 0.945001 0 - 5 1 1.58341e-05 - 6 109.47 0.0012593 -Memory usage per processor = 8.38576 Mbytes ----------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- -TotEng = -236.7999 KinEng = 0.0000 Temp = 0.0000 -PotEng = -236.7999 E_bond = 0.0000 E_angle = 0.3094 -E_dihed = 0.0001 E_impro = 0.0000 E_vdwl = -192.9285 -E_coul = 19402.7702 E_long = -19446.9511 Press = 406.6448 -Volume = 19438.0383 -SHAKE stats (type/ave/delta) on step 5000 - 2 1.09006 8.6791e-07 - 4 0.945054 0 - 5 1.00006 3.8639e-06 - 6 109.47 0.000376049 ----------------- Step 5000 ----- CPU = 16.4963 (sec) ---------------- -TotEng = -3314.5713 KinEng = 650.7183 Temp = 300.4163 -PotEng = -3965.2896 E_bond = 0.0875 E_angle = 1.4729 -E_dihed = 0.4749 E_impro = 0.0000 E_vdwl = 774.1508 -E_coul = 14908.3382 E_long = -19649.8139 Press = 358.7253 -Volume = 10987.1076 -SHAKE stats (type/ave/delta) on step 10000 - 2 1.08998 2.43077e-07 - 4 0.944985 0 - 5 0.999985 4.10972e-06 - 6 109.47 0.000514527 ----------------- Step 10000 ----- CPU = 34.0488 (sec) ---------------- -TotEng = -3279.4541 KinEng = 689.4215 Temp = 318.2843 -PotEng = -3968.8755 E_bond = 0.2040 E_angle = 1.8441 -E_dihed = 0.1574 E_impro = 0.0000 E_vdwl = 703.3180 -E_coul = 14976.4466 E_long = -19650.8457 Press = -983.5171 -Volume = 10927.3524 -SHAKE stats (type/ave/delta) on step 15000 - 2 1.09002 1.0199e-06 - 4 0.945017 0 - 5 1.00002 5.08944e-06 - 6 109.47 0.00042735 ----------------- Step 15000 ----- CPU = 53.1541 (sec) ---------------- -TotEng = -3368.2566 KinEng = 686.6827 Temp = 317.0199 -PotEng = -4054.9393 E_bond = 0.4514 E_angle = 1.5194 -E_dihed = 2.4125 E_impro = 0.0000 E_vdwl = 709.7507 -E_coul = 14880.7025 E_long = -19649.7759 Press = -1277.1945 -Volume = 10817.2760 -SHAKE stats (type/ave/delta) on step 20000 - 2 1.09005 3.84509e-06 - 4 0.945044 0 - 5 1.00005 1.15463e-05 - 6 109.47 0.000893174 ----------------- Step 20000 ----- CPU = 67.0658 (sec) ---------------- -TotEng = -3401.0672 KinEng = 639.1818 Temp = 295.0902 -PotEng = -4040.2490 E_bond = 0.8254 E_angle = 4.2422 -E_dihed = 0.6223 E_impro = 0.0000 E_vdwl = 777.7799 -E_coul = 14826.3237 E_long = -19650.0425 Press = -268.5153 -Volume = 10911.3140 -SHAKE stats (type/ave/delta) on step 25000 - 2 1.09 3.16085e-06 - 4 0.945002 0 - 5 1 6.82105e-06 - 6 109.47 0.000683982 ----------------- Step 25000 ----- CPU = 83.1242 (sec) ---------------- -TotEng = -3331.9648 KinEng = 658.5638 Temp = 304.0383 -PotEng = -3990.5287 E_bond = 0.0504 E_angle = 4.8757 -E_dihed = 0.9548 E_impro = 0.0000 E_vdwl = 742.1312 -E_coul = 14907.2989 E_long = -19645.8396 Press = -803.8894 -Volume = 11243.5807 -SHAKE stats (type/ave/delta) on step 30000 - 2 1.08995 5.90921e-08 - 4 0.944954 0 - 5 0.999952 5.01043e-06 - 6 109.47 0.000369665 ----------------- Step 30000 ----- CPU = 96.1911 (sec) ---------------- -TotEng = -3321.5197 KinEng = 681.8132 Temp = 314.7718 -PotEng = -4003.3328 E_bond = 0.5162 E_angle = 6.2281 -E_dihed = 1.2145 E_impro = 0.0000 E_vdwl = 767.4719 -E_coul = 14871.6899 E_long = -19650.4535 Press = 63.7724 -Volume = 10913.5775 -SHAKE stats (type/ave/delta) on step 35000 - 2 1.08996 3.93868e-07 - 4 0.944963 0 - 5 0.999961 4.01003e-06 - 6 109.47 0.000492251 ----------------- Step 35000 ----- CPU = 111.1547 (sec) ---------------- -TotEng = -3376.3100 KinEng = 652.5134 Temp = 301.2450 -PotEng = -4028.8234 E_bond = 0.6940 E_angle = 3.8874 -E_dihed = 0.6796 E_impro = 0.0000 E_vdwl = 811.7936 -E_coul = 14803.9468 E_long = -19649.8247 Press = 957.3673 -Volume = 10810.8812 -SHAKE stats (type/ave/delta) on step 40000 - 2 1.08993 1.84911e-06 - 4 0.944937 0 - 5 0.999934 4.48159e-06 - 6 109.47 0.000423379 ----------------- Step 40000 ----- CPU = 127.8336 (sec) ---------------- -TotEng = -3342.5048 KinEng = 641.0827 Temp = 295.9678 -PotEng = -3983.5875 E_bond = 1.4592 E_angle = 3.3579 -E_dihed = 0.1250 E_impro = 0.0000 E_vdwl = 714.5090 -E_coul = 14945.5914 E_long = -19648.6299 Press = -1146.3509 -Volume = 10993.6945 -SHAKE stats (type/ave/delta) on step 45000 - 2 1.09004 2.52413e-06 - 4 0.945038 0 - 5 1.00004 7.30752e-06 - 6 109.47 0.000660905 ----------------- Step 45000 ----- CPU = 141.7030 (sec) ---------------- -TotEng = -3368.5223 KinEng = 640.7082 Temp = 295.7949 -PotEng = -4009.2305 E_bond = 0.0226 E_angle = 2.7492 -E_dihed = 0.8929 E_impro = 0.0000 E_vdwl = 820.3025 -E_coul = 14817.6347 E_long = -19650.8325 Press = 388.8981 -Volume = 11292.9397 -SHAKE stats (type/ave/delta) on step 50000 - 2 1.09006 2.89749e-06 - 4 0.945051 0 - 5 1.00006 6.08927e-06 - 6 109.47 0.000779845 ----------------- Step 50000 ----- CPU = 156.2936 (sec) ---------------- -TotEng = -3253.6028 KinEng = 683.0893 Temp = 315.3610 -PotEng = -3936.6921 E_bond = 0.4303 E_angle = 5.1773 -E_dihed = 1.1538 E_impro = 0.0000 E_vdwl = 722.3282 -E_coul = 14982.9162 E_long = -19648.6979 Press = -338.7238 -Volume = 11230.1507 -SHAKE stats (type/ave/delta) on step 55000 - 2 1.09007 9.95472e-07 - 4 0.945062 0 - 5 1.00007 3.93786e-06 - 6 109.47 0.000436645 ----------------- Step 55000 ----- CPU = 176.2674 (sec) ---------------- -TotEng = -3332.0820 KinEng = 662.9270 Temp = 306.0527 -PotEng = -3995.0090 E_bond = 0.8395 E_angle = 1.9527 -E_dihed = 1.0770 E_impro = 0.0000 E_vdwl = 750.6359 -E_coul = 14899.3802 E_long = -19648.8943 Press = -498.7755 -Volume = 11082.6763 -SHAKE stats (type/ave/delta) on step 60000 - 2 1.09006 7.79087e-08 - 4 0.945052 1.22125e-15 - 5 1.00006 3.87615e-06 - 6 109.47 0.000355506 ----------------- Step 60000 ----- CPU = 193.3379 (sec) ---------------- -TotEng = -3296.5834 KinEng = 679.6746 Temp = 313.7845 -PotEng = -3976.2580 E_bond = 2.4610 E_angle = 2.9231 -E_dihed = 0.8719 E_impro = 0.0000 E_vdwl = 803.1348 -E_coul = 14863.3163 E_long = -19648.9651 Press = 1009.2429 -Volume = 11125.1736 -SHAKE stats (type/ave/delta) on step 65000 - 2 1.09003 1.05995e-06 - 4 0.945023 1.22125e-15 - 5 1.00003 4.3471e-06 - 6 109.47 0.000511365 ----------------- Step 65000 ----- CPU = 210.3194 (sec) ---------------- -TotEng = -3322.0496 KinEng = 666.5091 Temp = 307.7064 -PotEng = -3988.5587 E_bond = 0.8728 E_angle = 5.7476 -E_dihed = 0.9783 E_impro = 0.0000 E_vdwl = 743.8165 -E_coul = 14910.0426 E_long = -19650.0166 Press = -421.7167 -Volume = 10902.5998 -SHAKE stats (type/ave/delta) on step 70000 - 2 1.0901 1.09831e-06 - 4 0.94509 0 - 5 1.0001 3.59309e-06 - 6 109.47 0.000361318 ----------------- Step 70000 ----- CPU = 228.7878 (sec) ---------------- -TotEng = -3395.7912 KinEng = 667.4514 Temp = 308.1414 -PotEng = -4063.2426 E_bond = 0.6965 E_angle = 5.1350 -E_dihed \ No newline at end of file diff --git a/examples/USER/fep/CC-CO/fep01/log.reference-omp b/examples/USER/fep/CC-CO/fep01/log.reference-omp deleted file mode 100644 index 4e2746cda8..0000000000 --- a/examples/USER/fep/CC-CO/fep01/log.reference-omp +++ /dev/null @@ -1,287 +0,0 @@ -LAMMPS (18 Apr 2014-ICMS) -WARNING: OMP_NUM_THREADS environment is not set. (../comm.cpp:100) - using 1 OpenMP thread(s) per MPI task -package omp * -using multi-threaded neighbor list subroutines -prefer double precision OpenMP force kernels -# created by fftool - -units real -boundary p p p - -atom_style full -bond_style harmonic -angle_style harmonic -dihedral_style opls -special_bonds lj/coul 0.0 0.0 0.5 - -read_data data.0.lmp - orthogonal box = (-13.4438 -13.4438 -13.4438) to (13.4438 13.4438 13.4438) - 2 by 2 by 2 MPI processor grid - reading atoms ... - 1090 atoms - scanning bonds ... - 1 = max bonds/atom - scanning angles ... - 10 = max angles/atom - scanning dihedrals ... - 12 = max dihedrals/atom - reading bonds ... - 729 bonds - reading angles ... - 377 angles - reading dihedrals ... - 16 dihedrals - 5 = max # of 1-2 neighbors - 4 = max # of 1-3 neighbors - 8 = max # of 1-4 neighbors - 9 = max # of special neighbors -# read_restart restart.*.lmp -# reset_timestep 0 - -pair_style hybrid lj/cut/coul/long 10.0 10.0 lj/cut/coul/long/soft 1 0.5 10.0 10.0 10.0 -pair_modify tail no -kspace_style pppm 1.0e-4 - -pair_coeff 1 1 none # C-CO C-CO -pair_coeff 1 2 none # C-CO C-D -pair_coeff 1 3 none # C-CO H-D -pair_coeff 1 4 none # C-CO H-H1 -pair_coeff 1 5 none # C-CO OHD- -pair_coeff 1 6 none # C-CO HOD- -pair_coeff 1 7 lj/cut/coul/long 0.0000 1.0000 # C-CO Hw -pair_coeff 1 8 lj/cut/coul/long 0.1013 3.3286 # C-CO Ow -pair_coeff 2 2 none # C-D C-D -pair_coeff 2 3 none # C-D H-D -pair_coeff 2 4 none # C-D H-H1 -pair_coeff 2 5 none # C-D OHD- -pair_coeff 2 6 none # C-D HOD- -pair_coeff 2 7 lj/cut/coul/long/soft 0.0000 1.0000 1.0 # C-D Hw -pair_coeff 2 8 lj/cut/coul/long/soft 0.1013 3.3286 1.0 # C-D Ow -pair_coeff 3 3 none # H-D H-D -pair_coeff 3 4 lj/cut/coul/long/soft 0.0300 2.5000 1.0 # H-D H-H1 -pair_coeff 3 5 none # H-D OHD- -pair_coeff 3 6 none # H-D HOD- -pair_coeff 3 7 lj/cut/coul/long/soft 0.0000 1.0000 1.0 # H-D Hw -pair_coeff 3 8 lj/cut/coul/long/soft 0.0683 2.8131 1.0 # H-D Ow -pair_coeff 4 4 none # H-H1 H-H1 -pair_coeff 4 5 none # H-H1 OHD- -pair_coeff 4 6 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # H-H1 HOD- -pair_coeff 4 7 lj/cut/coul/long 0.0000 1.0000 # H-H1 Hw -pair_coeff 4 8 lj/cut/coul/long 0.0683 2.8131 # H-H1 Ow -pair_coeff 5 5 none # OHD- OHD- -pair_coeff 5 6 none # OHD- HOD- -pair_coeff 5 7 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # OHD- Hw -pair_coeff 5 8 lj/cut/coul/long/soft 0.1625 3.1427 0.0 # OHD- Ow -pair_coeff 6 6 none # HOD- HOD- -pair_coeff 6 7 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # HOD- Hw -pair_coeff 6 8 lj/cut/coul/long/soft 0.0000 1.7792 0.0 # HOD- Ow -pair_coeff 7 7 lj/cut/coul/long 0.0000 1.0000 # Hw Hw -pair_coeff 7 8 lj/cut/coul/long 0.0000 1.0000 # Hw Ow -pair_coeff 8 8 lj/cut/coul/long 0.1554 3.1655 # Ow Ow - -variable nsteps equal 2500000 -variable nprint equal ${nsteps}/500 -variable nprint equal 2500000/500 -variable ndump equal ${nsteps}/100 -variable ndump equal 2500000/100 -# variable nrestart equal ${nsteps}/10 - -variable temp equal 300.0 -variable press equal 1.0 - -neighbor 2.0 bin - -timestep 2.0 - -# velocity all create ${temp} 12345 - -thermo_style multi -thermo ${nprint} -thermo 5000 - -fix fSHAKE all shake 0.0001 20 ${nprint} b 2 4 5 a 6 -fix fSHAKE all shake 0.0001 20 5000 b 2 4 5 a 6 - 1 = # of size 2 clusters - 0 = # of size 3 clusters - 2 = # of size 4 clusters - 360 = # of frozen angles - -fix fNPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 500 -fix fNPT all npt temp 300 ${temp} 100 iso ${press} ${press} 500 -fix fNPT all npt temp 300 300 100 iso ${press} ${press} 500 -fix fNPT all npt temp 300 300 100 iso 1 ${press} 500 -fix fNPT all npt temp 300 300 100 iso 1 1 500 - -run 250000 -PPPM initialization ... - G vector (1/distance) = 0.270213 - grid = 15 15 15 - stencil order = 5 - estimated absolute RMS force accuracy = 0.0169033 - estimated relative force accuracy = 5.09037e-05 - using double precision FFTs - 3d grid and FFT values/proc = 2744 512 -Hybrid pair style last /omp style lj/cut/coul/long/soft -Last active /omp style is kspace_style pppm/omp -SHAKE stats (type/ave/delta) on step 0 - 2 1.09 4.99625e-06 - 4 0.945001 0 - 5 1 1.58341e-05 - 6 109.47 0.0012593 -Memory usage per processor = 8.38667 Mbytes ----------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- -TotEng = -236.7999 KinEng = 0.0000 Temp = 0.0000 -PotEng = -236.7999 E_bond = 0.0000 E_angle = 0.3094 -E_dihed = 0.0001 E_impro = 0.0000 E_vdwl = -192.9285 -E_coul = 19402.7702 E_long = -19446.9511 Press = 406.6448 -Volume = 19438.0383 -SHAKE stats (type/ave/delta) on step 5000 - 2 1.09009 2.87398e-07 - 4 0.945079 0 - 5 1.00008 3.9811e-06 - 6 109.47 0.000369321 ----------------- Step 5000 ----- CPU = 11.8253 (sec) ---------------- -TotEng = -3307.2904 KinEng = 658.6061 Temp = 304.0578 -PotEng = -3965.8965 E_bond = 0.0083 E_angle = 0.6669 -E_dihed = 0.2569 E_impro = 0.0000 E_vdwl = 734.5556 -E_coul = 14945.5504 E_long = -19646.9346 Press = -401.3652 -Volume = 10990.0279 -SHAKE stats (type/ave/delta) on step 10000 - 2 1.08991 8.10164e-07 - 4 0.944925 0 - 5 0.999922 7.76553e-06 - 6 109.47 0.000694232 ----------------- Step 10000 ----- CPU = 23.7032 (sec) ---------------- -TotEng = -3381.5340 KinEng = 646.2577 Temp = 298.3570 -PotEng = -4027.7917 E_bond = 0.2113 E_angle = 1.2103 -E_dihed = 0.8831 E_impro = 0.0000 E_vdwl = 807.4931 -E_coul = 14812.7871 E_long = -19650.3766 Press = 1168.7845 -Volume = 10591.5096 -SHAKE stats (type/ave/delta) on step 15000 - 2 1.08988 6.96695e-07 - 4 0.944894 0 - 5 0.999889 7.87681e-06 - 6 109.47 0.000849755 ----------------- Step 15000 ----- CPU = 37.0159 (sec) ---------------- -TotEng = -3391.4919 KinEng = 640.6926 Temp = 295.7878 -PotEng = -4032.1845 E_bond = 0.3271 E_angle = 2.4027 -E_dihed = 0.2102 E_impro = 0.0000 E_vdwl = 833.3641 -E_coul = 14781.8806 E_long = -19650.3692 Press = 1246.1602 -Volume = 10806.8631 -SHAKE stats (type/ave/delta) on step 20000 - 2 1.09009 5.35061e-07 - 4 0.945076 0 - 5 1.00008 5.8947e-06 - 6 109.47 0.000481652 ----------------- Step 20000 ----- CPU = 49.5427 (sec) ---------------- -TotEng = -3340.9663 KinEng = 649.0129 Temp = 299.6290 -PotEng = -3989.9791 E_bond = 0.2338 E_angle = 1.4422 -E_dihed = 0.7066 E_impro = 0.0000 E_vdwl = 823.4408 -E_coul = 14835.4457 E_long = -19651.2482 Press = 1369.0812 -Volume = 10984.3808 -SHAKE stats (type/ave/delta) on step 25000 - 2 1.09003 1.29003e-06 - 4 0.945026 0 - 5 1.00003 5.08541e-06 - 6 109.47 0.000543653 ----------------- Step 25000 ----- CPU = 61.5352 (sec) ---------------- -TotEng = -3350.1301 KinEng = 628.6694 Temp = 290.2370 -PotEng = -3978.7994 E_bond = 0.5250 E_angle = 3.3362 -E_dihed = 1.1997 E_impro = 0.0000 E_vdwl = 753.6460 -E_coul = 14908.8825 E_long = -19646.3890 Press = -107.3383 -Volume = 10858.4423 -SHAKE stats (type/ave/delta) on step 30000 - 2 1.09012 2.15723e-06 - 4 0.945104 0 - 5 1.00011 7.30223e-06 - 6 109.47 0.000722195 ----------------- Step 30000 ----- CPU = 75.1590 (sec) ---------------- -TotEng = -3291.1533 KinEng = 662.9659 Temp = 306.0706 -PotEng = -3954.1192 E_bond = 0.0386 E_angle = 3.4541 -E_dihed = 0.3158 E_impro = 0.0000 E_vdwl = 745.0479 -E_coul = 14947.2099 E_long = -19650.1856 Press = -296.2930 -Volume = 11301.5139 -SHAKE stats (type/ave/delta) on step 35000 - 2 1.08998 1.28162e-06 - 4 0.944981 0 - 5 0.999982 8.25561e-06 - 6 109.47 0.000790911 ----------------- Step 35000 ----- CPU = 86.8870 (sec) ---------------- -TotEng = -3370.6689 KinEng = 637.0075 Temp = 294.0864 -PotEng = -4007.6763 E_bond = 0.2585 E_angle = 2.7426 -E_dihed = 0.2288 E_impro = 0.0000 E_vdwl = 766.3429 -E_coul = 14871.1344 E_long = -19648.3835 Press = -434.1739 -Volume = 11077.2342 -SHAKE stats (type/ave/delta) on step 40000 - 2 1.09005 3.30799e-07 - 4 0.945044 0 - 5 1.00005 4.39187e-06 - 6 109.47 0.000367325 ----------------- Step 40000 ----- CPU = 102.1257 (sec) ---------------- -TotEng = -3318.0442 KinEng = 694.3948 Temp = 320.5803 -PotEng = -4012.4390 E_bond = 0.3986 E_angle = 4.3594 -E_dihed = 1.0551 E_impro = 0.0000 E_vdwl = 716.6662 -E_coul = 14914.0530 E_long = -19648.9712 Press = -1177.4188 -Volume = 11087.6184 -SHAKE stats (type/ave/delta) on step 45000 - 2 1.08997 7.63663e-06 - 4 0.944973 0 - 5 0.999973 2.30441e-05 - 6 109.47 0.00155851 ----------------- Step 45000 ----- CPU = 119.3648 (sec) ---------------- -TotEng = -3371.5332 KinEng = 660.1645 Temp = 304.7773 -PotEng = -4031.6977 E_bond = 1.3352 E_angle = 2.6760 -E_dihed = 1.0255 E_impro = 0.0000 E_vdwl = 734.4320 -E_coul = 14878.0777 E_long = -19649.2440 Press = -978.3955 -Volume = 11108.5059 -SHAKE stats (type/ave/delta) on step 50000 - 2 1.09015 1.28872e-06 - 4 0.945128 0 - 5 1.00014 5.27234e-06 - 6 109.47 0.000408939 ----------------- Step 50000 ----- CPU = 132.4029 (sec) ---------------- -TotEng = -3345.1117 KinEng = 660.2366 Temp = 304.8106 -PotEng = -4005.3482 E_bond = 0.9878 E_angle = 3.3427 -E_dihed = 0.4740 E_impro = 0.0000 E_vdwl = 763.3350 -E_coul = 14874.5886 E_long = -19648.0763 Press = 257.8221 -Volume = 10750.8743 -SHAKE stats (type/ave/delta) on step 55000 - 2 1.09006 1.79853e-06 - 4 0.945055 0 - 5 1.00006 8.96473e-06 - 6 109.47 0.000604022 ----------------- Step 55000 ----- CPU = 144.3965 (sec) ---------------- -TotEng = -3329.0112 KinEng = 639.1918 Temp = 295.0949 -PotEng = -3968.2030 E_bond = 0.3779 E_angle = 4.2627 -E_dihed = 0.1647 E_impro = 0.0000 E_vdwl = 775.0143 -E_coul = 14900.7482 E_long = -19648.7708 Press = 384.3466 -Volume = 10943.9465 -SHAKE stats (type/ave/delta) on step 60000 - 2 1.09006 5.76725e-07 - 4 0.94505 0 - 5 1.00005 4.15938e-06 - 6 109.47 0.000456895 ----------------- Step 60000 ----- CPU = 158.9285 (sec) ---------------- -TotEng = -3337.6373 KinEng = 686.3391 Temp = 316.8613 -PotEng = -4023.9764 E_bond = 0.1951 E_angle = 3.2295 -E_dihed = 0.2227 E_impro = 0.0000 E_vdwl = 803.8460 -E_coul = 14822.5916 E_long = -19654.0613 Press = 343.2839 -Volume = 11053.5476 -SHAKE stats (type/ave/delta) on step 65000 - 2 1.08992 1.92627e-06 - 4 0.944928 0 - 5 0.999925 9.65284e-06 - 6 109.47 0.000982037 ----------------- Step 65000 ----- CPU = 171.6679 (sec) ---------------- -TotEng = -3286.1431 KinEng = 655.6296 Temp = 302.6837 -PotEng = -3941.7726 E_bond = 0.8912 E_angle = 5.2439 -E_dihed = 1.0392 E_impro = 0.0000 E_vdwl = 723.8338 -E_coul = 14977.3056 E_long = -19650.0863 Press = -610.8426 -Volume = 11125.9793 -SHAKE stats (type/ave/delta) on step 70000 - 2 1.08995 3.49023e-07 - 4 0.944954 0 - 5 0.999952 3.62092e-06 - 6 109.47 0.000402967 ----------------- Step 70000 ----- CPU \ No newline at end of file diff --git a/examples/USER/fep/CC-CO/fep10/fep10.fep b/examples/USER/fep/CC-CO/fep10/fep10.fep new file mode 100644 index 0000000000..f7979beb5e --- /dev/null +++ b/examples/USER/fep/CC-CO/fep10/fep10.fep @@ -0,0 +1,22 @@ +# Time-averaged data for fix FEP +# TimeStep c_FEP[1] c_FEP[2] c_FEP[3] +100000 1.55561 1173.35 10967.2 +200000 1.26758 1706.42 10917.2 +300000 0.91231 3045.94 10923.2 +400000 0.639111 4499.99 10961.2 +500000 0.40046 6497.21 10962.2 +600000 0.279001 7565.63 10963.9 +700000 0.233332 8053.37 10927.2 +800000 0.150123 9047.58 10949.7 +900000 0.159809 8841.01 10966.4 +1000000 0.146608 9019.04 10941.9 +1100000 0.121731 9308.38 10929.3 +1200000 0.10571 9530.24 10970.7 +1300000 0.0851774 9781.09 10983.2 +1400000 0.0889958 9711.62 10952.8 +1500000 0.0758179 9904.38 10962.1 +1600000 0.0687379 10005.4 10953.8 +1700000 0.0500615 10342.1 10928 +1800000 0.0165215 11146.2 10997 +1900000 -0.0358799 12457.9 11003.3 +2000000 -0.136771 16018.6 10954 diff --git a/examples/USER/fep/CC-CO/fep10/fep10.lmp b/examples/USER/fep/CC-CO/fep10/fep10.lmp deleted file mode 100644 index 553d308fe8..0000000000 --- a/examples/USER/fep/CC-CO/fep10/fep10.lmp +++ /dev/null @@ -1,22 +0,0 @@ -# Time-averaged data for fix fFEP -# TimeStep c_cFEP[1] c_cFEP[2] -125000 1.6302 0.0823708 -250000 1.42237 0.11283 -375000 1.1798 0.168088 -500000 0.869449 0.279336 -625000 0.610803 0.412455 -750000 0.489597 0.486584 -875000 0.34439 0.601048 -1000000 0.303411 0.640696 -1125000 0.244627 0.70206 -1250000 0.204737 0.746389 -1375000 0.144716 0.816302 -1500000 0.0941156 0.880968 -1625000 0.0575351 0.933564 -1750000 0.0171831 0.992497 -1875000 -0.018964 1.05078 -2000000 -0.0457397 1.09726 -2125000 -0.0904898 1.17888 -2250000 -0.128205 1.25226 -2375000 -0.155891 1.31122 -2500000 -0.194237 1.3965 diff --git a/examples/USER/fep/CC-CO/fep10/in.fep10.lmp b/examples/USER/fep/CC-CO/fep10/in.fep10.lmp index a7421d32ff..e1f7f7018d 100644 --- a/examples/USER/fep/CC-CO/fep10/in.fep10.lmp +++ b/examples/USER/fep/CC-CO/fep10/in.fep10.lmp @@ -16,70 +16,67 @@ read_data data.1.lmp pair_style hybrid lj/cut/coul/long 10.0 10.0 & lj/cut/coul/long/soft 1 0.5 10.0 10.0 10.0 pair_modify tail no -kspace_style pppm 1.0e-4 +kspace_style pppm 1.0e-5 -pair_coeff 1 1 none # CO-C CO-C -pair_coeff 1 2 none # CO-C CD- -pair_coeff 1 3 none # CO-C HD- -pair_coeff 1 4 none # CO-C H1-H -pair_coeff 1 5 none # CO-C OH-D -pair_coeff 1 6 none # CO-C HO-D -pair_coeff 1 7 lj/cut/coul/long 0.0000 1.0000 # CO-C Hw -pair_coeff 1 8 lj/cut/coul/long 0.1013 3.3286 # CO-C Ow -pair_coeff 2 2 none # CD- CD- -pair_coeff 2 3 none # CD- HD- -pair_coeff 2 4 none # CD- H1-H -pair_coeff 2 5 none # CD- OH-D -pair_coeff 2 6 none # CD- HO-D -pair_coeff 2 7 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # CD- Hw -pair_coeff 2 8 lj/cut/coul/long/soft 0.1013 3.3286 0.0 # CD- Ow -pair_coeff 3 3 none # HD- HD- -pair_coeff 3 4 lj/cut/coul/long/soft 0.0300 2.5000 0.0 # HD- H1-H -pair_coeff 3 5 none # HD- OH-D -pair_coeff 3 6 none # HD- HO-D -pair_coeff 3 7 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # HD- Hw -pair_coeff 3 8 lj/cut/coul/long/soft 0.0683 2.8131 0.0 # HD- Ow -pair_coeff 4 4 none # H1-H H1-H -pair_coeff 4 5 none # H1-H OH-D -pair_coeff 4 6 lj/cut/coul/long/soft 0.0000 1.0000 1.0 # H1-H HO-D -pair_coeff 4 7 lj/cut/coul/long 0.0000 1.0000 # H1-H Hw -pair_coeff 4 8 lj/cut/coul/long 0.0683 2.8131 # H1-H Ow -pair_coeff 5 5 none # OH-D OH-D -pair_coeff 5 6 none # OH-D HO-D -pair_coeff 5 7 lj/cut/coul/long/soft 0.0000 1.0000 1.0 # OH-D Hw -pair_coeff 5 8 lj/cut/coul/long/soft 0.1625 3.1427 1.0 # OH-D Ow -pair_coeff 6 6 none # HO-D HO-D -pair_coeff 6 7 lj/cut/coul/long/soft 0.0000 1.0000 1.0 # HO-D Hw -pair_coeff 6 8 lj/cut/coul/long/soft 0.0000 1.7792 1.0 # HO-D Ow -pair_coeff 7 7 lj/cut/coul/long 0.0000 1.0000 # Hw Hw -pair_coeff 7 8 lj/cut/coul/long 0.0000 1.0000 # Hw Ow -pair_coeff 8 8 lj/cut/coul/long 0.1554 3.1655 # Ow Ow +# use pair soft for atoms that may overlap +# zero epsilon between appearing and desappearing sites: 2-5 3-5 +pair_coeff 1 1 lj/cut/coul/long 0.065999 3.500000 # CO-C CO-C +pair_coeff 1 2 lj/cut/coul/long 0.065999 3.500000 # CO-C CD- +pair_coeff 1 3 lj/cut/coul/long 0.044497 2.958040 # CO-C HD- +pair_coeff 1 4 lj/cut/coul/long 0.044497 2.958040 # CO-C H1-H +pair_coeff 1 5 lj/cut/coul/long 0.105924 3.304542 # CO-C OH-D +pair_coeff 1 6 lj/cut/coul/long 0.000000 1.870829 # CO-C HO-D +pair_coeff 1 7 lj/cut/coul/long 0.000000 1.870829 # CO-C Hw +pair_coeff 1 8 lj/cut/coul/long 0.101281 3.328551 # CO-C Ow +pair_coeff 2 2 lj/cut/coul/long 0.065999 3.500000 # CD- CD- +pair_coeff 2 3 lj/cut/coul/long 0.044497 2.958040 # CD- HD- +pair_coeff 2 4 lj/cut/coul/long 0.044497 2.958040 # CD- H1-H +pair_coeff 2 5 lj/cut/coul/long 0.000000 3.304542 # CD- OH-D +pair_coeff 2 6 lj/cut/coul/long 0.000000 1.870829 # CD- HO-D +pair_coeff 2 7 lj/cut/coul/long/soft 0.000000 1.870829 0.0 # CD- Hw +pair_coeff 2 8 lj/cut/coul/long/soft 0.101281 3.328551 0.0 # CD- Ow +pair_coeff 3 3 lj/cut/coul/long 0.030000 2.500000 # HD- HD- +pair_coeff 3 4 lj/cut/coul/long/soft 0.030000 2.500000 0.0 # HD- H1-H +pair_coeff 3 5 lj/cut/coul/long 0.000000 2.792848 # HD- OH-D +pair_coeff 3 6 lj/cut/coul/long 0.000000 1.581139 # HD- HO-D +pair_coeff 3 7 lj/cut/coul/long/soft 0.000000 1.581139 0.0 # HD- Hw +pair_coeff 3 8 lj/cut/coul/long/soft 0.068284 2.813139 0.0 # HD- Ow +pair_coeff 4 4 lj/cut/coul/long 0.030000 2.500000 # H1-H H1-H +pair_coeff 4 5 lj/cut/coul/long 0.071414 2.792848 # H1-H OH-D +pair_coeff 4 6 lj/cut/coul/long/soft 0.000000 1.581139 1.0 # H1-H HO-D +pair_coeff 4 7 lj/cut/coul/long 0.000000 1.581139 # H1-H Hw +pair_coeff 4 8 lj/cut/coul/long 0.068284 2.813139 # H1-H Ow +pair_coeff 5 5 lj/cut/coul/long 0.170000 3.120000 # OH-D OH-D +pair_coeff 5 6 lj/cut/coul/long 0.000000 1.766352 # OH-D HO-D +pair_coeff 5 7 lj/cut/coul/long/soft 0.000000 1.766352 1.0 # OH-D Hw +pair_coeff 5 8 lj/cut/coul/long/soft 0.162549 3.142668 1.0 # OH-D Ow +pair_coeff 6 6 lj/cut/coul/long 0.000000 1.000000 # HO-D HO-D +pair_coeff 6 7 lj/cut/coul/long/soft 0.000000 1.000000 1.0 # HO-D Hw +pair_coeff 6 8 lj/cut/coul/long/soft 0.000000 1.779185 1.0 # HO-D Ow +pair_coeff 7 7 lj/cut/coul/long 0.000000 1.000000 # Hw Hw +pair_coeff 7 8 lj/cut/coul/long 0.000000 1.779185 # Hw Ow +pair_coeff 8 8 lj/cut/coul/long 0.155425 3.165500 # Ow Ow -variable nsteps equal 2500000 -variable nprint equal ${nsteps}/500 -variable ndump equal ${nsteps}/100 -# variable nrestart equal ${nsteps}/10 - -variable temp equal 300.0 -variable press equal 1.0 +variable TK equal 300.0 +variable PBAR equal 1.0 neighbor 2.0 bin -timestep 2.0 +timestep 1.0 -velocity all create ${temp} 12345 +velocity all create ${TK} 12345 -thermo_style multi -thermo ${nprint} +fix SHAKE all shake 0.0001 20 0 b 2 4 5 a 6 -fix fSHAKE all shake 0.0001 20 ${nprint} b 2 4 5 a 6 +fix NPT all npt temp ${TK} ${TK} 100 iso ${PBAR} ${PBAR} 500 -fix fNPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 500 +thermo_style custom step cpu epair emol etotal temp press density +thermo 1000 + +run 200000 -run 250000 reset_timestep 0 - variable lambda equal ramp(1.0,0.0) variable minusl equal 1.0-v_lambda variable q1 equal 0.145*v_lambda-0.180*(1.0-v_lambda) @@ -89,7 +86,7 @@ variable q4 equal 0.040*v_lambda+0.060*(1.0-v_lambda) variable q5 equal -0.683*v_lambda variable q6 equal 0.418*v_lambda -fix fADAPT all adapt/fep 125000 & +fix ADAPT all adapt/fep 100000 & pair lj/cut/coul/long/soft lambda 2*3 7*8 v_minusl & pair lj/cut/coul/long/soft lambda 3 4 v_minusl & pair lj/cut/coul/long/soft lambda 4 6 v_lambda & @@ -103,15 +100,15 @@ fix fADAPT all adapt/fep 125000 & after yes variable dlambda equal -0.05 -variable minusdl equal 0.05 -variable dq1 equal 0.145*v_dlambda+0.180*v_dlambda +variable minusdl equal 0.05 +variable dq1 equal (0.145+0.180)*v_dlambda variable dq2 equal 0.180*v_dlambda variable dq3 equal -0.060*v_dlambda -variable dq4 equal 0.040*v_dlambda-0.060*v_dlambda +variable dq4 equal (0.040-0.060)*v_dlambda variable dq5 equal -0.683*v_dlambda variable dq6 equal 0.418*v_dlambda -compute cFEP all fep ${temp} & +compute FEP all fep ${TK} & pair lj/cut/coul/long/soft lambda 2*3 7*8 v_minusdl & pair lj/cut/coul/long/soft lambda 3 4 v_minusdl & pair lj/cut/coul/long/soft lambda 4 6 v_dlambda & @@ -121,22 +118,18 @@ compute cFEP all fep ${temp} & atom charge 3 v_dq3 & atom charge 4 v_dq4 & atom charge 5 v_dq5 & - atom charge 6 v_dq6 + atom charge 6 v_dq6 & + volume yes -fix fFEP all ave/time 25 4000 125000 c_cFEP[1] c_cFEP[2] file fep10.lmp +fix FEP all ave/time 20 4000 100000 c_FEP[*] file fep10.fep -# compute cRDF all rdf 100 1 1 -# fix fRDF all ave/time 20 100 ${nsteps} c_cRDF file rdf.lammps mode vector +thermo_style custom step cpu epair emol etotal temp press density v_lambda -compute cMSD all msd -fix fMSD all ave/time 1 1 ${ndump} c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps +dump TRAJ all custom 20000 dump.lammpstrj id mol type element xu yu zu +dump_modify TRAJ element C C H H O H H O -dump dCONF all custom ${ndump} dump.lammpstrj id mol type element x y z ix iy iz -dump_modify dCONF element C C H H O H H O +#restart 20000 restart1.lmp restart2.lmp -# restart ${nrestart} restart.*.lmp +run 2000000 -run ${nsteps} - -write_restart restart.*.lmp write_data data.*.lmp diff --git a/examples/USER/fep/CC-CO/fep10/log.fep10 b/examples/USER/fep/CC-CO/fep10/log.fep10 new file mode 100644 index 0000000000..b9af3f6095 --- /dev/null +++ b/examples/USER/fep/CC-CO/fep10/log.fep10 @@ -0,0 +1,2524 @@ +LAMMPS (24 Dec 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/lammps/src/comm.cpp:94) + using 1 OpenMP thread(s) per MPI task +# created by fftool + +units real +boundary p p p + +atom_style full +bond_style harmonic +angle_style harmonic +dihedral_style opls +special_bonds lj/coul 0.0 0.0 0.5 + +read_data data.1.lmp +Reading data file ... + orthogonal box = (-13.443762 -13.443762 -13.443762) to (13.443762 13.443762 13.443762) + 2 by 2 by 3 MPI processor grid + reading atoms ... + 1090 atoms + scanning bonds ... + 1 = max bonds/atom + scanning angles ... + 10 = max angles/atom + scanning dihedrals ... + 12 = max dihedrals/atom + reading bonds ... + 729 bonds + reading angles ... + 377 angles + reading dihedrals ... + 16 dihedrals +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0.5 + special bond factors coul: 0 0 0.5 + 5 = max # of 1-2 neighbors + 4 = max # of 1-3 neighbors + 8 = max # of 1-4 neighbors + 9 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_data CPU = 0.016 seconds +# read_restart restart.*.lmp +# reset_timestep 0 + +pair_style hybrid lj/cut/coul/long 10.0 10.0 lj/cut/coul/long/soft 1 0.5 10.0 10.0 10.0 +pair_modify tail no +kspace_style pppm 1.0e-5 + +# use pair soft for atoms that may overlap +# zero epsilon between appearing and desappearing sites: 2-5 3-5 +pair_coeff 1 1 lj/cut/coul/long 0.065999 3.500000 # CO-C CO-C +pair_coeff 1 2 lj/cut/coul/long 0.065999 3.500000 # CO-C CD- +pair_coeff 1 3 lj/cut/coul/long 0.044497 2.958040 # CO-C HD- +pair_coeff 1 4 lj/cut/coul/long 0.044497 2.958040 # CO-C H1-H +pair_coeff 1 5 lj/cut/coul/long 0.105924 3.304542 # CO-C OH-D +pair_coeff 1 6 lj/cut/coul/long 0.000000 1.870829 # CO-C HO-D +pair_coeff 1 7 lj/cut/coul/long 0.000000 1.870829 # CO-C Hw +pair_coeff 1 8 lj/cut/coul/long 0.101281 3.328551 # CO-C Ow +pair_coeff 2 2 lj/cut/coul/long 0.065999 3.500000 # CD- CD- +pair_coeff 2 3 lj/cut/coul/long 0.044497 2.958040 # CD- HD- +pair_coeff 2 4 lj/cut/coul/long 0.044497 2.958040 # CD- H1-H +pair_coeff 2 5 lj/cut/coul/long 0.000000 3.304542 # CD- OH-D +pair_coeff 2 6 lj/cut/coul/long 0.000000 1.870829 # CD- HO-D +pair_coeff 2 7 lj/cut/coul/long/soft 0.000000 1.870829 0.0 # CD- Hw +pair_coeff 2 8 lj/cut/coul/long/soft 0.101281 3.328551 0.0 # CD- Ow +pair_coeff 3 3 lj/cut/coul/long 0.030000 2.500000 # HD- HD- +pair_coeff 3 4 lj/cut/coul/long/soft 0.030000 2.500000 0.0 # HD- H1-H +pair_coeff 3 5 lj/cut/coul/long 0.000000 2.792848 # HD- OH-D +pair_coeff 3 6 lj/cut/coul/long 0.000000 1.581139 # HD- HO-D +pair_coeff 3 7 lj/cut/coul/long/soft 0.000000 1.581139 0.0 # HD- Hw +pair_coeff 3 8 lj/cut/coul/long/soft 0.068284 2.813139 0.0 # HD- Ow +pair_coeff 4 4 lj/cut/coul/long 0.030000 2.500000 # H1-H H1-H +pair_coeff 4 5 lj/cut/coul/long 0.071414 2.792848 # H1-H OH-D +pair_coeff 4 6 lj/cut/coul/long/soft 0.000000 1.581139 1.0 # H1-H HO-D +pair_coeff 4 7 lj/cut/coul/long 0.000000 1.581139 # H1-H Hw +pair_coeff 4 8 lj/cut/coul/long 0.068284 2.813139 # H1-H Ow +pair_coeff 5 5 lj/cut/coul/long 0.170000 3.120000 # OH-D OH-D +pair_coeff 5 6 lj/cut/coul/long 0.000000 1.766352 # OH-D HO-D +pair_coeff 5 7 lj/cut/coul/long/soft 0.000000 1.766352 1.0 # OH-D Hw +pair_coeff 5 8 lj/cut/coul/long/soft 0.162549 3.142668 1.0 # OH-D Ow +pair_coeff 6 6 lj/cut/coul/long 0.000000 1.000000 # HO-D HO-D +pair_coeff 6 7 lj/cut/coul/long/soft 0.000000 1.000000 1.0 # HO-D Hw +pair_coeff 6 8 lj/cut/coul/long/soft 0.000000 1.779185 1.0 # HO-D Ow +pair_coeff 7 7 lj/cut/coul/long 0.000000 1.000000 # Hw Hw +pair_coeff 7 8 lj/cut/coul/long 0.000000 1.779185 # Hw Ow +pair_coeff 8 8 lj/cut/coul/long 0.155425 3.165500 # Ow Ow + +variable TK equal 300.0 +variable PBAR equal 1.0 + +neighbor 2.0 bin + +timestep 1.0 + +velocity all create ${TK} 12345 +velocity all create 300 12345 + +fix SHAKE all shake 0.0001 20 0 b 2 4 5 a 6 + 1 = # of size 2 clusters + 0 = # of size 3 clusters + 2 = # of size 4 clusters + 360 = # of frozen angles + find clusters CPU = 0.001 seconds + +fix NPT all npt temp ${TK} ${TK} 100 iso ${PBAR} ${PBAR} 500 +fix NPT all npt temp 300 ${TK} 100 iso ${PBAR} ${PBAR} 500 +fix NPT all npt temp 300 300 100 iso ${PBAR} ${PBAR} 500 +fix NPT all npt temp 300 300 100 iso 1 ${PBAR} 500 +fix NPT all npt temp 300 300 100 iso 1 1 500 + +thermo_style custom step cpu epair emol etotal temp press density +thermo 1000 + +run 200000 +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339) + G vector (1/distance) = 0.30693002 + grid = 24 24 24 + stencil order = 5 + estimated absolute RMS force accuracy = 0.0020339166 + estimated relative force accuracy = 6.1250794e-06 + using double precision FFTW3 + 3d grid and FFT values/proc = 5415 1152 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 5 5 5 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair lj/cut/coul/long, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (2) pair lj/cut/coul/long/soft, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) neighbor class addition, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 15.89 | 15.91 | 16.08 Mbytes +Step CPU E_pair E_mol TotEng Temp Press Density + 0 0 -229.48168 0.30946681 744.65843 449.58716 1838.1136 0.5580518 + 1000 2.8635947 -3742.9697 4.1903612 -3131.1604 280.51866 -112.99056 0.79154688 + 2000 6.6438658 -3919.6785 1.665933 -3276.745 296.0532 -49.647788 0.92073328 + 3000 10.685247 -3913.4898 2.4666481 -3245.8596 307.08522 -160.80971 0.94075288 + 4000 14.698692 -3978.9787 1.1776298 -3337.7812 295.47715 -824.7169 0.96807018 + 5000 18.457057 -3967.7744 3.7809107 -3308.8039 302.48054 -964.05949 0.97227906 + 6000 22.503941 -4047.7752 1.594901 -3389.3146 303.25435 -1278.0647 0.98603209 + 7000 26.570565 -3993.1667 3.0880389 -3316.8457 310.8106 -455.24243 0.97147072 + 8000 30.646808 -4029.6615 3.1283629 -3377.0232 299.8584 599.37366 1.003459 + 9000 33.825208 -3982.1444 5.4935438 -3319.9224 303.19103 1164.2977 0.99353511 + 10000 37.430023 -4019.084 4.5105694 -3361.7759 301.3762 183.41983 0.98361155 + 11000 41.600513 -3967.5952 6.3519318 -3298.588 305.92723 928.47152 0.97766946 + 12000 44.796388 -3955.2285 4.6921094 -3317.1316 292.42321 -117.32819 0.9774732 + 13000 48.842096 -4003.6932 5.4484768 -3351.2146 298.71356 812.36359 0.99476135 + 14000 53.021301 -4066.9878 2.7884927 -3402.7388 305.37563 -1417.498 0.98368431 + 15000 57.184649 -3989.7862 3.6901723 -3361.1978 288.496 551.14017 0.9917307 + 16000 61.385659 -4029.2088 2.9568724 -3384.2768 296.37986 -207.73623 0.99521325 + 17000 65.53381 -4001.6369 4.7184616 -3348.8013 299.21543 -560.90868 0.98425454 + 18000 69.637491 -4022.1 3.5042289 -3380.2247 294.71598 -611.44361 0.98551984 + 19000 73.692434 -3961.1642 4.0239288 -3333.6832 287.83062 353.23625 1.004089 + 20000 77.784288 -3998.2691 2.1683645 -3349.7721 298.38971 747.07733 1.0114919 + 21000 81.84531 -4009.5195 3.9902695 -3377.5894 289.90019 489.91691 0.97849387 + 22000 85.939599 -4014.5739 2.3939699 -3350.2788 305.57906 55.419974 0.99440238 + 23000 90.051628 -3955.0637 2.2199616 -3323.1172 290.72505 -7.7721815 0.98549425 + 24000 94.158115 -4000.9992 4.2525396 -3349.4193 298.85076 -273.69111 0.97238823 + 25000 98.332118 -3968.5132 2.618385 -3332.6765 292.33709 -727.53277 0.98858339 + 26000 102.35147 -3974.7329 1.9638732 -3332.4172 295.63044 133.26429 0.99729161 + 27000 106.30449 -3998.7265 2.9638963 -3327.0599 308.71915 407.46885 0.99982483 + 28000 110.33266 -4075.9749 2.8311813 -3409.3656 306.44557 1198.5767 0.99704031 + 29000 114.38447 -4041.8613 3.8436815 -3375.6544 305.7924 -1128.6668 0.98058112 + 30000 118.45367 -4002.9956 4.4017189 -3351.7294 298.63712 -854.07475 1.0067934 + 31000 122.61847 -4033.9087 4.5250854 -3384.1922 297.86471 395.77851 1.0103305 + 32000 126.68254 -3965.4081 4.0156791 -3329.0493 291.93304 -267.67314 0.9835521 + 33000 130.94387 -3953.6881 4.4350234 -3282.3967 307.86671 -506.65616 0.97764913 + 34000 135.04766 -4016.0271 4.3947682 -3369.5991 296.40667 -865.85103 0.98846683 + 35000 139.18543 -4021.1514 5.8697001 -3358.7499 303.10019 31.812473 0.98434678 + 36000 143.3499 -4003.5175 4.1542949 -3374.7925 288.34474 -777.94357 0.97771379 + 37000 147.41488 -3978.6528 7.1061795 -3283.5338 317.63402 -761.54223 0.97490912 + 38000 151.49432 -4018.1411 6.5882319 -3342.3196 308.96409 84.156492 0.97407768 + 39000 155.54026 -4011.6317 3.3902271 -3354.299 301.90476 -906.55957 0.99082544 + 40000 159.64183 -4012.5811 5.9930279 -3339.7954 307.83733 305.45147 0.97972847 + 41000 163.69911 -3992.3112 4.1520658 -3314.7715 310.88199 -546.12778 0.98712272 + 42000 167.77799 -3960.031 2.7778227 -3290.0697 308.01775 -545.29941 0.98048265 + 43000 171.87227 -3988.9252 5.494048 -3341.6687 296.28167 -36.495683 0.99395939 + 44000 175.91321 -4021.6364 5.6479415 -3366.3707 299.90819 407.29892 0.99221646 + 45000 179.94987 -3990.5212 4.9254755 -3342.5646 296.86736 523.9043 0.97813686 + 46000 184.00582 -4069.1931 6.403044 -3426.3319 293.83283 -1001.2738 0.98191828 + 47000 188.07292 -4010.5904 7.0993696 -3338.7839 306.87449 438.7814 1.0045392 + 48000 192.18584 -3974.9485 7.599357 -3323.2422 297.36402 -486.22321 0.9933134 + 49000 196.24089 -4029.142 5.7293706 -3371.9999 300.7369 -392.25417 0.9710023 + 50000 200.28384 -4004.7525 5.0503603 -3316.5665 315.38237 -1123.6326 0.98138871 + 51000 204.45275 -4060.5366 2.2230199 -3410.8359 298.92022 893.45399 1.0043432 + 52000 208.56767 -3980.4734 5.7778732 -3327.4096 298.83165 -1420.9032 0.9608093 + 53000 212.66796 -4041.0472 5.0985056 -3399.5323 293.81355 -170.32229 0.98231908 + 54000 216.77575 -4003.8757 3.603557 -3354.7695 298.00841 -1500.3171 0.96483957 + 55000 221.03421 -4018.2524 6.4123929 -3349.1742 305.93206 -757.92979 0.99455844 + 56000 225.31873 -3957.7178 6.0980062 -3311.6019 295.47626 -1299.5256 0.98008047 + 57000 229.45995 -3997.5868 6.4199968 -3338.721 301.21384 808.68086 1.0035833 + 58000 233.63202 -4055.4811 4.8428071 -3379.4255 309.87797 -191.79451 0.9873725 + 59000 237.76129 -3991.4693 5.7994039 -3347.2982 294.71623 -22.180122 0.99242371 + 60000 241.84557 -4011.9065 4.3469621 -3377.2441 290.99693 -99.123133 0.97257669 + 61000 245.92346 -3990.4492 2.8782083 -3328.5041 304.2706 1623.0919 1.0023972 + 62000 250.0141 -3976.4006 4.2106118 -3288.8231 315.48911 77.149047 0.98277438 + 63000 254.15326 -3997.6603 6.0549495 -3358.4709 292.29839 50.50191 1.0007851 + 64000 258.07187 -4036.3971 4.8385517 -3401.8233 290.72906 -574.71364 0.98089257 + 65000 260.66346 -4066.1052 4.0078738 -3415.5197 298.50468 -1692.519 0.96635942 + 66000 263.46917 -4072.3889 7.2723162 -3419.3538 298.12852 -1071.2947 0.99777297 + 67000 267.57555 -4064.4874 8.0953829 -3447.5713 281.07348 -571.99949 1.0003352 + 68000 271.60879 -4008.3481 6.5651754 -3347.9788 301.84089 -230.36796 0.99366259 + 69000 275.62091 -4011.9553 3.5618979 -3350.242 303.84794 -477.72502 0.99772976 + 70000 279.77051 -3995.1858 2.3360158 -3363.1671 290.70479 20.917762 0.96489512 + 71000 283.793 -3989.9331 4.4366733 -3277.762 326.73887 410.07547 0.96902518 + 72000 287.87257 -3997.3633 2.6827818 -3341.0307 301.76969 -867.44899 0.97851466 + 73000 292.03171 -4012.1469 4.749055 -3349.9744 303.51186 -202.21927 1.005273 + 74000 296.13319 -4014.645 4.7266022 -3327.5809 315.01388 -703.39296 1.00951 + 75000 298.85374 -3982.0124 7.1728068 -3369.6522 279.3961 -789.0445 0.97632744 + 76000 302.8686 -4007.8537 3.4319516 -3346.9406 303.53851 -597.7502 0.99581166 + 77000 306.88132 -3985.8685 3.9428279 -3328.6205 301.61055 144.37196 0.9932132 + 78000 310.89987 -3986.3643 5.5870761 -3271.5723 327.41775 767.34559 1.0005427 + 79000 314.84021 -3972.7818 5.1754398 -3311.1626 303.05956 1264.9009 1.0175369 + 80000 318.32119 -4027.1912 5.3264589 -3374.3352 298.94418 32.435536 1.0276864 + 81000 320.85633 -4018.2512 3.1202213 -3388.8142 289.15087 -591.24145 0.99332972 + 82000 323.3736 -3936.6973 3.7429947 -3249.7616 315.40872 -623.62782 0.9735415 + 83000 327.28905 -4030.9561 4.4896965 -3382.5799 297.26224 -602.86213 0.99513609 + 84000 330.66287 -4060.7003 3.6968231 -3407.0181 300.07791 226.82996 0.99129385 + 85000 334.1201 -4057.5148 4.3290451 -3422.3967 291.2156 1206.9604 1.0178849 + 86000 338.2687 -4029.1033 5.2946284 -3370.0961 301.79867 59.35593 0.98693309 + 87000 342.35747 -4029.5619 7.9164526 -3392.005 290.68531 719.88243 0.98908534 + 88000 346.45051 -4003.6499 6.8140619 -3366.679 290.92369 1177.3912 1.0055014 + 89000 350.51183 -4057.4512 7.1375223 -3411.6787 294.83783 451.17154 0.99638353 + 90000 354.65813 -4065.4984 5.8718285 -3408.9669 300.38926 19.877259 0.99086045 + 91000 358.7114 -4066.1395 4.8817253 -3422.6574 294.82184 1894.7548 1.0167741 + 92000 362.77562 -4010.8542 6.0448197 -3373.8138 291.31091 -728.10642 0.95794112 + 93000 366.80088 -4072.6945 5.4664136 -3445.1144 287.2104 156.40573 0.99242257 + 94000 370.85389 -4026.3231 5.2200806 -3366.4564 302.22988 63.844513 0.97146024 + 95000 374.95497 -3978.4082 5.1288491 -3323.1337 300.15195 285.43328 0.98960694 + 96000 379.12178 -4001.7349 6.3883218 -3337.9003 303.52237 12.143041 0.98766479 + 97000 383.24297 -3984.0317 3.9387011 -3368.0902 282.54254 456.27081 1.0105955 + 98000 387.32812 -3990.9118 3.5395358 -3319.7901 308.20182 511.24788 1.0176315 + 99000 390.82409 -3974.3536 6.2625947 -3368.6542 276.74121 778.68786 1.0048368 + 100000 393.36177 -4065.9514 7.3400841 -3445.3827 283.10844 -376.8948 1.0100145 + 101000 397.32935 -4024.2646 6.1200466 -3406.036 282.5914 194.42481 1.0004015 + 102000 401.22857 -4001.4725 7.6888202 -3368.1253 288.84689 -97.926641 0.98670353 + 103000 404.29137 -4037.9231 3.8024385 -3355.7575 313.17905 -409.86164 0.96361373 + 104000 407.74887 -4075.0029 4.2624134 -3409.8573 305.10909 393.23615 0.98245617 + 105000 411.26962 -4022.9048 3.8497926 -3380.6544 294.72963 389.41976 0.96963353 + 106000 415.1099 -4029.2692 8.4396044 -3408.733 282.58584 489.58478 0.97102156 + 107000 419.12 -3980.5722 7.8151105 -3299.9229 310.62653 205.10414 0.95166637 + 108000 423.05591 -3957.2979 5.1691821 -3300.8801 300.66113 -2130.7851 0.9838301 + 109000 427.17679 -4011.1099 6.7246266 -3342.9571 305.36069 -699.19382 0.97738107 + 110000 431.20822 -4016.5807 3.9588727 -3378.3752 292.81185 -104.91924 0.98995394 + 111000 435.40481 -4004.8213 3.196094 -3325.2661 312.25383 0.97656657 0.9915946 + 112000 439.27194 -3965.0246 4.6050314 -3317.3511 296.88461 353.61639 0.98235271 + 113000 443.26533 -3970.801 3.1310612 -3325.6359 296.40704 -551.00417 0.99503467 + 114000 447.26469 -3997.7748 6.4473317 -3348.5933 296.73022 -676.36797 0.99136829 + 115000 451.37602 -4042.8149 5.271402 -3385.7325 300.92076 -137.49075 0.9950477 + 116000 455.50056 -4010.3647 5.1997676 -3350.4637 302.25509 -71.719056 0.9878578 + 117000 459.61084 -4030.0349 2.9788658 -3356.3397 309.64877 822.0524 1.0174972 + 118000 463.71057 -3967.2583 4.3647601 -3286.0165 312.49296 -111.5811 0.99342928 + 119000 467.81472 -4020.5612 4.7397237 -3393.4004 287.35233 134.55901 1.0094298 + 120000 471.96638 -4022.6959 5.445041 -3340.0893 312.62431 448.40246 0.98484208 + 121000 476.03503 -4032.977 6.8925182 -3398.5703 289.70369 -267.03168 0.98784393 + 122000 480.11117 -4027.6488 4.1935248 -3318.6641 325.38004 -51.991322 0.9872323 + 123000 484.11575 -3998.9701 4.0559254 -3356.1065 294.91755 -3.0365949 0.98783344 + 124000 488.15366 -3935.7491 2.9332009 -3281.3713 300.75156 990.43745 0.9866344 + 125000 492.18609 -3997.2579 5.5710823 -3325.115 307.73539 -1023.4089 0.97658968 + 126000 496.20805 -4019.2989 4.5499919 -3367.3067 298.90379 349.91549 0.99879841 + 127000 500.28186 -3995.1738 3.3240028 -3337.5869 302.0527 536.49657 0.99751907 + 128000 504.36988 -4037.2586 3.2980794 -3390.5928 297.02274 519.64098 0.99494072 + 129000 508.41797 -3985.9528 3.3431769 -3309.0986 310.93899 -1633.1062 0.99548225 + 130000 512.46482 -3999.5183 6.6114952 -3361.6747 291.42011 476.98292 0.99595174 + 131000 516.5149 -4008.4249 3.0589596 -3401.3041 278.87646 -766.37336 0.97819963 + 132000 520.61875 -4030.0468 3.2660431 -3378.0716 299.48871 580.32971 1.019174 + 133000 524.69633 -4048.5526 6.7225871 -3417.81 288.09052 -372.05741 0.99027746 + 134000 528.7675 -4073.8046 3.6504946 -3436.4681 292.55302 -1043.7414 1.0056374 + 135000 532.81133 -4074.7281 2.7584152 -3366.5706 325.66074 932.7812 0.99435221 + 136000 536.86238 -3993.3074 5.5896238 -3357.6467 290.88408 523.62971 0.98746238 + 137000 540.90977 -4006.9092 3.7656507 -3341.1243 305.63354 1269.692 1.0062903 + 138000 545.02918 -4070.3442 4.3675212 -3393.241 310.581 -215.01383 1.001735 + 139000 549.12386 -4016.0663 2.7981534 -3338.2524 311.63367 319.95181 0.9953744 + 140000 553.14931 -4036.6178 3.5537684 -3393.7588 295.14722 257.44781 0.99649268 + 141000 557.21475 -4005.0497 4.4203951 -3351.2037 299.81948 1037.9541 0.99510832 + 142000 561.26639 -4057.4329 4.7858328 -3415.6611 294.0765 553.32184 0.99617192 + 143000 565.32341 -4012.7577 5.0147215 -3358.945 299.52972 -811.42582 0.99244797 + 144000 569.41254 -4054.8831 3.8754048 -3415.7845 293.26266 80.231938 0.98582293 + 145000 573.46294 -3978.7353 4.0566254 -3284.7343 318.52578 369.52419 0.98579452 + 146000 577.54909 -3982.9158 6.2588697 -3305.2481 309.96844 -180.15791 0.98588006 + 147000 581.63195 -3965.4725 6.7230683 -3320.7625 294.53859 180.71329 0.98386063 + 148000 585.76881 -3976.6124 6.5536315 -3300.808 308.97218 -321.92422 0.98128309 + 149000 590.00346 -4021.1779 4.6788824 -3379.2874 294.18068 -875.50692 0.99374228 + 150000 594.05028 -4035.6115 5.6150436 -3404.9911 288.54545 152.91079 0.99037284 + 151000 598.14067 -3992.53 2.7997644 -3342.7777 298.67776 1620.7446 1.0042766 + 152000 602.23325 -3962.0865 2.1847015 -3330.5613 290.5468 -1900.049 0.97754889 + 153000 606.2612 -4004.1031 3.0611731 -3369.5506 291.53978 -610.23508 0.98171975 + 154000 610.36252 -3998.9629 5.2686188 -3338.2754 302.58641 1379.2485 0.99053811 + 155000 614.38589 -3930.8073 6.0974026 -3250.4099 311.30325 589.49061 0.9656871 + 156000 618.44167 -4025.2216 3.1261296 -3371.6079 300.30979 -520.34228 0.98380651 + 157000 622.45083 -3993.2721 3.6054705 -3349.583 295.50658 -176.83489 0.97738861 + 158000 626.50421 -3958.7863 4.3691624 -3327.9628 289.21437 -756.28553 0.96645046 + 159000 630.59694 -4005.307 7.1922219 -3367.0367 291.34901 -193.35896 0.99926863 + 160000 634.76977 -4021.5239 4.8902893 -3368.3344 299.29946 1509.8075 1.0089163 + 161000 638.86906 -4066.3401 4.6755933 -3414.9856 298.55145 -157.33462 0.98772117 + 162000 642.97276 -3994.4022 5.0543137 -3337.0448 301.14796 -279.24175 0.98159806 + 163000 647.12258 -4029.7375 4.9739138 -3335.7057 318.11648 624.09835 0.97986233 + 164000 651.23178 -4035.3795 3.4708376 -3383.1991 299.48893 59.695 0.98625334 + 165000 655.41304 -3948.534 4.0358997 -3307.1153 294.25975 549.9406 0.98004019 + 166000 659.45649 -4008.3919 4.1005294 -3355.2835 299.62663 1389.9695 0.99243626 + 167000 663.52504 -4026.3288 4.1375137 -3379.7022 296.61714 710.86414 1.008493 + 168000 667.54094 -4024.7776 3.4318655 -3370.998 300.24522 -479.6238 1.001483 + 169000 670.88829 -4037.8224 6.4977905 -3368.3078 306.09414 -666.72262 1.0206385 + 170000 673.71425 -4017.8335 5.9568643 -3374.9161 294.06477 640.76449 1.0124702 + 171000 677.13736 -4048.5908 5.5034177 -3390.7923 301.14424 -657.54951 0.99927575 + 172000 681.20817 -4032.1589 5.7701643 -3385.1111 296.0578 761.41487 0.98967801 + 173000 685.28763 -4100.9941 5.6099668 -3441.5465 301.85636 -137.92357 1.0017159 + 174000 689.4156 -4035.176 4.6691974 -3391.1949 295.15034 189.1311 1.0015235 + 175000 693.57771 -4021.0404 6.5153381 -3374.0438 295.69018 -734.29607 0.96981794 + 176000 697.69419 -4013.8302 5.529758 -3368.2107 295.50941 1008.164 1.0099504 + 177000 701.9318 -4014.0512 4.0766332 -3367.1218 296.78503 197.68893 0.99152618 + 178000 706.08584 -4006.0795 6.2507656 -3321.5175 313.15508 756.19277 0.99088377 + 179000 710.26195 -4046.1865 3.5285282 -3409.4184 292.34694 139.14353 0.98513125 + 180000 714.25689 -4018.442 4.2552458 -3360.4347 301.8169 1797.1329 1.0013639 + 181000 718.36096 -3973.7785 8.2514801 -3321.0395 297.53975 1085.0601 0.98090942 + 182000 722.49329 -4014.8238 6.3958946 -3355.0023 301.66618 328.65544 0.97986224 + 183000 726.59866 -4028.1515 7.5505636 -3399.2029 286.88004 123.202 0.99001952 + 184000 730.81408 -3993.2488 5.7893191 -3313.0305 311.36276 1574.0119 1.0003917 + 185000 734.89975 -4028.0782 7.2849818 -3388.8962 291.72713 131.96333 0.9990682 + 186000 739.00212 -4013.9727 3.615562 -3314.6862 321.16953 -684.7945 0.99815782 + 187000 743.09695 -3994.0053 5.1555863 -3357.4514 291.49684 -741.53837 0.98923897 + 188000 747.18705 -4000.7537 7.3560343 -3339.2142 302.01604 -166.32621 0.97934016 + 189000 750.79417 -3989.5664 4.4030049 -3324.8464 304.84768 -533.74784 0.97990923 + 190000 754.8261 -4009.1066 4.6412068 -3373.4692 291.31122 -1026.188 0.98417864 + 191000 758.87945 -4021.8957 4.1706975 -3367.8834 300.01156 -342.12644 0.98940647 + 192000 762.88448 -4006.888 7.714705 -3327.2824 310.191 -609.38705 0.96370709 + 193000 766.90216 -3999.1435 5.0030095 -3370.7787 287.78665 1448.7446 0.99526319 + 194000 770.31165 -4008.1928 6.6492363 -3365.0613 293.844 -233.91613 0.99670012 + 195000 772.85394 -3993.3166 8.2041399 -3357.6364 289.68604 -1933.1988 0.97398935 + 196000 775.9882 -4045.3343 3.1888973 -3395.9224 298.34099 70.982559 0.98380055 + 197000 778.52891 -4019.233 7.2272183 -3355.533 303.07295 190.11586 0.98931642 + 198000 781.11925 -4033.8338 3.6142356 -3357.6624 310.49858 -236.66232 1.0002961 + 199000 785.14524 -4065.2975 5.3180126 -3400.1932 304.60271 -629.29021 0.99085965 + 200000 789.16694 -4032.3694 4.6887094 -3388.4979 295.09071 -530.96609 1.0018337 +Loop time of 789.167 on 12 procs for 200000 steps with 1090 atoms + +Performance: 21.897 ns/day, 1.096 hours/ns, 253.432 timesteps/s +90.9% CPU use with 12 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 253.92 | 272.1 | 300 | 75.4 | 34.48 +Bond | 0.25834 | 0.59485 | 3.5107 | 115.3 | 0.08 +Kspace | 240.2 | 270.68 | 288.75 | 79.1 | 34.30 +Neigh | 21.486 | 21.547 | 21.609 | 0.8 | 2.73 +Comm | 58.219 | 59.454 | 61.954 | 12.3 | 7.53 +Output | 0.011786 | 0.012227 | 0.016669 | 1.2 | 0.00 +Modify | 145.36 | 152.55 | 154.73 | 19.6 | 19.33 +Other | | 12.23 | | | 1.55 + +Nlocal: 90.8333 ave 97 max 81 min +Histogram: 1 0 0 1 0 4 1 2 2 1 +Nghost: 3802.17 ave 3851 max 3727 min +Histogram: 1 1 0 0 0 3 2 3 1 1 +Neighs: 32702.8 ave 37448 max 29847 min +Histogram: 2 1 2 1 4 0 1 0 0 1 + +Total # of neighbors = 392433 +Ave neighs/atom = 360.03028 +Ave special neighs/atom = 2.0587156 +Neighbor list builds = 8439 +Dangerous builds = 3 + +reset_timestep 0 + +variable lambda equal ramp(1.0,0.0) +variable minusl equal 1.0-v_lambda +variable q1 equal 0.145*v_lambda-0.180*(1.0-v_lambda) +variable q2 equal -0.180*(1.0-v_lambda) +variable q3 equal 0.060*(1.0-v_lambda) +variable q4 equal 0.040*v_lambda+0.060*(1.0-v_lambda) +variable q5 equal -0.683*v_lambda +variable q6 equal 0.418*v_lambda + +fix ADAPT all adapt/fep 100000 pair lj/cut/coul/long/soft lambda 2*3 7*8 v_minusl pair lj/cut/coul/long/soft lambda 3 4 v_minusl pair lj/cut/coul/long/soft lambda 4 6 v_lambda pair lj/cut/coul/long/soft lambda 5*6 7*8 v_lambda atom charge 1 v_q1 atom charge 2 v_q2 atom charge 3 v_q3 atom charge 4 v_q4 atom charge 5 v_q5 atom charge 6 v_q6 after yes + +variable dlambda equal -0.05 +variable minusdl equal 0.05 +variable dq1 equal (0.145+0.180)*v_dlambda +variable dq2 equal 0.180*v_dlambda +variable dq3 equal -0.060*v_dlambda +variable dq4 equal (0.040-0.060)*v_dlambda +variable dq5 equal -0.683*v_dlambda +variable dq6 equal 0.418*v_dlambda + +compute FEP all fep ${TK} pair lj/cut/coul/long/soft lambda 2*3 7*8 v_minusdl pair lj/cut/coul/long/soft lambda 3 4 v_minusdl pair lj/cut/coul/long/soft lambda 4 6 v_dlambda pair lj/cut/coul/long/soft lambda 5*6 7*8 v_dlambda atom charge 1 v_dq1 atom charge 2 v_dq2 atom charge 3 v_dq3 atom charge 4 v_dq4 atom charge 5 v_dq5 atom charge 6 v_dq6 volume yes +compute FEP all fep 300 pair lj/cut/coul/long/soft lambda 2*3 7*8 v_minusdl pair lj/cut/coul/long/soft lambda 3 4 v_minusdl pair lj/cut/coul/long/soft lambda 4 6 v_dlambda pair lj/cut/coul/long/soft lambda 5*6 7*8 v_dlambda atom charge 1 v_dq1 atom charge 2 v_dq2 atom charge 3 v_dq3 atom charge 4 v_dq4 atom charge 5 v_dq5 atom charge 6 v_dq6 volume yes + +fix FEP all ave/time 20 4000 100000 c_FEP[*] file fep10.fep + +thermo_style custom step cpu epair emol etotal temp press density v_lambda + +dump TRAJ all custom 20000 dump.lammpstrj id mol type element xu yu zu +dump_modify TRAJ element C C H H O H H O + +#restart 20000 restart1.lmp restart2.lmp + +run 2000000 +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339) + G vector (1/distance) = 0.30785992 + grid = 20 20 20 + stencil order = 5 + estimated absolute RMS force accuracy = 0.0025738694 + estimated relative force accuracy = 7.7511314e-06 + using double precision FFTW3 + 3d grid and FFT values/proc = 4046 800 +FEP settings ... + temperature = 300.000000 + tail no + lj/cut/coul/long/soft lambda 2-3 7-8 + lj/cut/coul/long/soft lambda 3-3 4-4 + lj/cut/coul/long/soft lambda 4-4 6-6 + lj/cut/coul/long/soft lambda 5-6 7-8 + 1-1 charge + 2-2 charge + 3-3 charge + 4-4 charge + 5-5 charge + 6-6 charge +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 4 4 4 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair lj/cut/coul/long, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (2) pair lj/cut/coul/long/soft, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) neighbor class addition, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 17.08 | 17.17 | 17.29 Mbytes +Step CPU E_pair E_mol TotEng Temp Press Density v_lambda + 0 0 -4032.3714 4.6887094 -3388.4999 295.09071 -144.5947 1.0018337 1 + 1000 3.3545758 -3993.2304 5.3194267 -3305.7366 314.93855 17.38903 0.99464662 0.9995 + 2000 6.7852473 -3990.5496 5.0385235 -3361.8396 287.92964 -1367.0126 0.97942087 0.999 + 3000 10.132349 -4037.1752 10.134669 -3408.1897 285.70406 1003.8048 1.0186681 0.9985 + 4000 13.551997 -4028.6574 8.9225043 -3372.9576 298.59682 176.35167 0.99738716 0.998 + 5000 16.856717 -4034.9644 5.153222 -3395.6824 292.75745 -214.44893 0.98691849 0.9975 + 6000 20.285674 -3961.0606 6.5330862 -3233.6087 332.8257 -1049.0567 0.96683781 0.997 + 7000 23.700573 -4003.1617 4.1016049 -3365.6668 292.41786 714.42957 0.9657731 0.9965 + 8000 27.245384 -3983.6854 3.7258889 -3318.1293 305.54632 -203.90315 0.96426241 0.996 + 9000 30.717137 -4021.126 7.4393876 -3369.7775 297.27271 830.92864 0.97100771 0.9955 + 10000 32.877415 -3977.2809 12.442455 -3313.9439 300.49762 -694.9947 0.98780289 0.995 + 11000 36.049639 -4025.4557 8.7813189 -3374.6186 296.41707 -713.07777 0.98803007 0.9945 + 12000 39.527296 -3982.0882 8.81454 -3333.9442 295.15844 -654.85798 0.98977554 0.994 + 13000 43.011866 -3998.1789 6.6367253 -3333.2137 303.92965 -79.242187 0.98361459 0.9935 + 14000 46.475418 -4001.8994 6.7431822 -3342.8877 301.132 -471.38776 0.97971171 0.993 + 15000 49.905974 -3985.3373 2.8054926 -3337.1907 297.9338 -782.93789 0.97729067 0.9925 + 16000 53.354801 -4005.7343 8.1902438 -3314.8153 315.1945 504.41636 0.99040984 0.992 + 17000 56.812155 -4020.7888 8.6724318 -3321.9007 318.65099 424.79786 1.0043161 0.9915 + 18000 60.252711 -4011.165 7.4152144 -3338.3288 307.20405 487.07321 1.0081708 0.991 + 19000 63.661736 -4000.211 8.5994689 -3347.9975 297.1365 -1136.116 0.98943576 0.9905 + 20000 67.152591 -4025.673 7.868777 -3360.4895 303.46166 1107.6253 1.0032067 0.99 + 21000 71.017115 -3987.4069 9.6788762 -3297.8043 313.89952 -79.584442 1.0039362 0.9895 + 22000 74.749725 -3999.0871 5.9793644 -3379.271 283.38921 413.63165 0.99137672 0.989 + 23000 78.233916 -4028.1651 5.0748816 -3364.5634 304.02124 864.997 1.0015576 0.9885 + 24000 82.102968 -4002.8068 4.1161274 -3359.3916 295.14438 -1093.2316 0.99577831 0.988 + 25000 85.979137 -3997.5133 7.7403952 -3354.9132 293.09489 734.68297 0.99338046 0.9875 + 26000 89.775403 -4001.9508 4.8498153 -3351.4714 298.06696 396.76657 0.99532596 0.987 + 27000 93.558548 -4000.2666 7.2992026 -3338.7843 302.01588 400.48607 0.9754851 0.9865 + 28000 97.402583 -4042.883 5.262294 -3384.2034 301.6623 -1282.5805 0.95384983 0.986 + 29000 101.19128 -3987.6646 6.5576663 -3312.4903 308.67941 -853.98708 0.9720666 0.9855 + 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0.016 + 1969000 7125.7904 -3965.0694 4.9331129 -3303.3247 303.22938 -437.60359 0.98763478 0.0155 + 1970000 7129.4903 -4031.7985 3.7227897 -3389.3803 294.86573 1174.0309 1.0057574 0.015 + 1971000 7133.2395 -3971.6055 7.4958914 -3346.8091 284.98833 783.67769 1.0031938 0.0145 + 1972000 7137.024 -3998.9839 6.3339674 -3340.104 301.26005 141.76492 1.0067797 0.014 + 1973000 7140.744 -4026.8835 4.6814846 -3405.3339 284.78869 -286.03085 0.98484152 0.0135 + 1974000 7144.4712 -4010.2493 4.202446 -3337.3852 308.70015 -640.54428 0.98076964 0.013 + 1975000 7148.2725 -4012.0634 6.973561 -3357.0043 299.2008 1314.6211 1.0226074 0.0125 + 1976000 7152.0811 -4016.7277 5.2282066 -3337.5294 311.15094 -469.17172 0.9889535 0.012 + 1977000 7155.9609 -3986.3936 6.206858 -3321.1877 304.23925 260.39339 0.99632038 0.0115 + 1978000 7159.7329 -3970.1758 5.0332181 -3270.1684 320.84787 77.276922 0.99428281 0.011 + 1979000 7163.4617 -4022.3208 7.2301956 -3359.8293 302.51367 1084.4417 1.0077563 0.0105 + 1980000 7167.2351 -4034.1558 4.6985175 -3359.1777 309.44711 -196.66321 1.0036778 0.01 + 1981000 7170.5274 -4055.6448 7.3968622 -3409.8283 294.73839 1358.0675 1.0221104 0.0095 + 1982000 7172.8602 -3999.0441 6.4455169 -3335.3566 303.42805 448.29425 0.99095362 0.009 + 1983000 7176.4954 -4038.6436 5.9277595 -3400.676 291.793 -1402.0315 0.98025159 0.0085 + 1984000 7180.2903 -4054.0904 8.0853945 -3437.5216 280.91778 -1214.9633 0.98589835 0.008 + 1985000 7183.983 -4003.3987 5.9630175 -3344.4538 301.4613 155.49434 0.98020891 0.0075 + 1986000 7187.7402 -4041.4975 9.5056503 -3385.4137 298.50494 426.60378 0.99304251 0.007 + 1987000 7191.4561 -4016.229 7.3091553 -3354.9812 301.90303 -179.3926 0.98598695 0.0065 + 1988000 7195.1064 -3988.0399 4.7638465 -3318.8023 306.76674 125.7244 1.0012801 0.006 + 1989000 7198.9081 -4005.9768 6.2087747 -3360.9281 294.93239 1996.067 1.0027823 0.0055 + 1990000 7202.7878 -4011.0469 8.9835278 -3331.0508 309.7855 -972.18996 0.98991719 0.005 + 1991000 7206.5063 -3998.7203 4.6500638 -3352.2246 296.3201 9.4277522 0.9933778 0.0045 + 1992000 7210.2449 -4041.8832 6.6023085 -3409.058 289.10755 1218.4623 1.0001591 0.004 + 1993000 7213.9565 -4009.3898 7.3697024 -3327.6271 311.34618 267.47949 0.99672057 0.0035 + 1994000 7217.7446 -3955.4756 5.5263005 -3264.9614 316.23746 -86.19502 0.95596396 0.003 + 1995000 7221.4697 -3995.2363 5.124618 -3362.0621 289.95083 402.57979 0.97545872 0.0025 + 1996000 7224.5415 -3953.2279 6.6119006 -3301.9958 297.60099 405.73579 0.96939366 0.002 + 1997000 7228.231 -4013.2662 4.4536363 -3358.6664 300.15214 348.84824 0.97989257 0.0015 + 1998000 7232.026 -4012.6354 5.3316746 -3380.3827 289.42982 -939.14924 0.99583563 0.001 + 1999000 7235.8583 -3986.5517 6.6958236 -3332.7588 298.74448 120.77807 0.981749 0.0005 + 2000000 7239.6613 -4063.1928 3.3143919 -3404.9216 302.37304 198.559 0.99327378 0 +Loop time of 7239.66 on 12 procs for 2000000 steps with 1090 atoms + +Performance: 23.869 ns/day, 1.006 hours/ns, 276.256 timesteps/s +93.3% CPU use with 12 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2736.2 | 2990.7 | 3218.1 | 240.2 | 41.31 +Bond | 3.5925 | 5.7826 | 8.1799 | 59.3 | 0.08 +Kspace | 1884.3 | 2117 | 2375 | 290.0 | 29.24 +Neigh | 216.88 | 217.4 | 217.79 | 2.2 | 3.00 +Comm | 567.48 | 635.12 | 734.17 | 262.4 | 8.77 +Output | 0.18475 | 0.18876 | 0.22699 | 2.7 | 0.00 +Modify | 761.29 | 1047.9 | 1211.4 | 573.2 | 14.47 +Other | | 225.6 | | | 3.12 + +Nlocal: 90.8333 ave 98 max 78 min +Histogram: 1 0 0 0 1 3 2 0 3 2 +Nghost: 3797.08 ave 3883 max 3731 min +Histogram: 3 1 0 2 0 2 1 1 1 1 +Neighs: 32438.1 ave 35537 max 27061 min +Histogram: 1 0 0 0 2 1 2 4 0 2 + +Total # of neighbors = 389257 +Ave neighs/atom = 357.11651 +Ave special neighs/atom = 2.0587156 +Neighbor list builds = 84242 +Dangerous builds = 0 + +write_data data.*.lmp +System init for write_data ... +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339) + G vector (1/distance) = 0.30758646 + grid = 20 20 20 + stencil order = 5 + estimated absolute RMS force accuracy = 0.002595432 + estimated relative force accuracy = 7.8160663e-06 + using double precision FFTW3 + 3d grid and FFT values/proc = 4046 800 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 4 4 4 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair lj/cut/coul/long, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (2) pair lj/cut/coul/long/soft, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) neighbor class addition, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Total wall time: 2:13:48 diff --git a/examples/USER/fep/CC-CO/fep10/log.lammps b/examples/USER/fep/CC-CO/fep10/log.lammps deleted file mode 100644 index 28fc66b803..0000000000 --- a/examples/USER/fep/CC-CO/fep10/log.lammps +++ /dev/null @@ -1,6321 +0,0 @@ -LAMMPS (12 Apr 2014) -# created by fftool - -units real -boundary p p p - -atom_style full -bond_style harmonic -angle_style harmonic -dihedral_style opls -special_bonds lj/coul 0.0 0.0 0.5 - -read_data data.1.lmp - orthogonal box = (-13.4438 -13.4438 -13.4438) to (13.4438 13.4438 13.4438) - 1 by 2 by 3 MPI processor grid - reading atoms ... - 1090 atoms - scanning bonds ... - 1 = max bonds/atom - scanning angles ... - 10 = max angles/atom - scanning dihedrals ... - 12 = max dihedrals/atom - reading bonds ... - 729 bonds - reading angles ... - 377 angles - reading dihedrals ... - 16 dihedrals - 5 = max # of 1-2 neighbors - 4 = max # of 1-3 neighbors - 8 = max # of 1-4 neighbors - 9 = max # of special neighbors -# read_restart restart.*.lmp -# reset_timestep 0 - -pair_style hybrid lj/cut/coul/long 10.0 10.0 lj/cut/coul/long/soft 1 0.5 10.0 10.0 10.0 -pair_modify tail no -kspace_style pppm 1.0e-4 - -pair_coeff 1 1 none # CO-C CO-C -pair_coeff 1 2 none # CO-C CD- -pair_coeff 1 3 none # CO-C HD- -pair_coeff 1 4 none # CO-C H1-H -pair_coeff 1 5 none # CO-C OH-D -pair_coeff 1 6 none # CO-C HO-D -pair_coeff 1 7 lj/cut/coul/long 0.0000 1.0000 # CO-C Hw -pair_coeff 1 8 lj/cut/coul/long 0.1013 3.3286 # CO-C Ow -pair_coeff 2 2 none # CD- CD- -pair_coeff 2 3 none # CD- HD- -pair_coeff 2 4 none # CD- H1-H -pair_coeff 2 5 none # CD- OH-D -pair_coeff 2 6 none # CD- HO-D -pair_coeff 2 7 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # CD- Hw -pair_coeff 2 8 lj/cut/coul/long/soft 0.1013 3.3286 0.0 # CD- Ow -pair_coeff 3 3 none # HD- HD- -pair_coeff 3 4 lj/cut/coul/long/soft 0.0300 2.5000 0.0 # HD- H1-H -pair_coeff 3 5 none # HD- OH-D -pair_coeff 3 6 none # HD- HO-D -pair_coeff 3 7 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # HD- Hw -pair_coeff 3 8 lj/cut/coul/long/soft 0.0683 2.8131 0.0 # HD- Ow -pair_coeff 4 4 none # H1-H H1-H -pair_coeff 4 5 none # H1-H OH-D -pair_coeff 4 6 lj/cut/coul/long/soft 0.0000 1.0000 1.0 # H1-H HO-D -pair_coeff 4 7 lj/cut/coul/long 0.0000 1.0000 # H1-H Hw -pair_coeff 4 8 lj/cut/coul/long 0.0683 2.8131 # H1-H Ow -pair_coeff 5 5 none # OH-D OH-D -pair_coeff 5 6 none # OH-D HO-D -pair_coeff 5 7 lj/cut/coul/long/soft 0.0000 1.0000 1.0 # OH-D Hw -pair_coeff 5 8 lj/cut/coul/long/soft 0.1625 3.1427 1.0 # OH-D Ow -pair_coeff 6 6 none # HO-D HO-D -pair_coeff 6 7 lj/cut/coul/long/soft 0.0000 1.0000 1.0 # HO-D Hw -pair_coeff 6 8 lj/cut/coul/long/soft 0.0000 1.7792 1.0 # HO-D Ow -pair_coeff 7 7 lj/cut/coul/long 0.0000 1.0000 # Hw Hw -pair_coeff 7 8 lj/cut/coul/long 0.0000 1.0000 # Hw Ow -pair_coeff 8 8 lj/cut/coul/long 0.1554 3.1655 # Ow Ow - -variable nsteps equal 2500000 -variable nprint equal ${nsteps}/500 -variable nprint equal 2500000/500 -variable ndump equal ${nsteps}/100 -variable ndump equal 2500000/100 -# variable nrestart equal ${nsteps}/10 - -variable temp equal 300.0 -variable press equal 1.0 - -neighbor 2.0 bin - -timestep 2.0 - -velocity all create ${temp} 12345 -velocity all create 300 12345 - -thermo_style multi -thermo ${nprint} -thermo 5000 - -fix fSHAKE all shake 0.0001 20 ${nprint} b 2 4 5 a 6 -fix fSHAKE all shake 0.0001 20 5000 b 2 4 5 a 6 - 1 = # of size 2 clusters - 0 = # of size 3 clusters - 2 = # of size 4 clusters - 360 = # of frozen angles - -fix fNPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 500 -fix fNPT all npt temp 300 ${temp} 100 iso ${press} ${press} 500 -fix fNPT all npt temp 300 300 100 iso ${press} ${press} 500 -fix fNPT all npt temp 300 300 100 iso 1 ${press} 500 -fix fNPT all npt temp 300 300 100 iso 1 1 500 - -run 250000 -PPPM initialization ... - G vector (1/distance) = 0.270213 - grid = 15 15 15 - stencil order = 5 - estimated absolute RMS force accuracy = 0.0169285 - estimated relative force accuracy = 5.09797e-05 - using double precision FFTs - 3d grid and FFT values/proc = 3696 675 -SHAKE stats (type/ave/delta) on step 0 - 2 1.09 4.99625e-06 - 4 0.945001 0 - 5 1 1.58341e-05 - 6 109.47 0.0012593 -Memory usage per processor = 8.7571 Mbytes ----------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- -TotEng = 707.2365 KinEng = 973.8306 Temp = 449.5872 -PotEng = -266.5942 E_bond = 0.0000 E_angle = 0.3094 -E_dihed = 0.0001 E_impro = 0.0000 E_vdwl = -192.3381 -E_coul = 19401.7505 E_long = -19476.3160 Press = 2836.9382 -Volume = 19438.0383 -SHAKE stats (type/ave/delta) on step 5000 - 2 1.09004 1.14114e-07 - 4 0.945034 0 - 5 1.00004 4.56853e-06 - 6 109.47 0.000374186 ----------------- Step 5000 ----- CPU = 16.8515 (sec) ---------------- -TotEng = -3370.5433 KinEng = 681.7651 Temp = 314.7496 -PotEng = -4052.3083 E_bond = 0.0580 E_angle = 1.9392 -E_dihed = 0.9375 E_impro = 0.0000 E_vdwl = 774.2160 -E_coul = 14848.6798 E_long = -19678.1389 Press = 238.7204 -Volume = 10912.0286 -SHAKE stats (type/ave/delta) on step 10000 - 2 1.09001 1.37824e-06 - 4 0.945008 0 - 5 1.00001 5.50137e-06 - 6 109.47 0.000541084 ----------------- Step 10000 ----- CPU = 34.6062 (sec) ---------------- -TotEng = -3353.6198 KinEng = 665.2337 Temp = 307.1176 -PotEng = -4018.8535 E_bond = 0.7572 E_angle = 2.1829 -E_dihed = 2.4095 E_impro = 0.0000 E_vdwl = 795.8629 -E_coul = 14859.5486 E_long = -19679.6146 Press = 877.3928 -Volume = 10808.1035 -SHAKE stats (type/ave/delta) on step 15000 - 2 1.09004 2.04066e-06 - 4 0.945034 0 - 5 1.00004 7.55143e-06 - 6 109.47 0.00056449 ----------------- Step 15000 ----- CPU = 51.9905 (sec) ---------------- -TotEng = -3370.0796 KinEng = 658.0987 Temp = 303.8236 -PotEng = -4028.1784 E_bond = 0.3944 E_angle = 1.5020 -E_dihed = 0.2649 E_impro = 0.0000 E_vdwl = 766.9618 -E_coul = 14881.9880 E_long = -19679.2895 Press = 167.1445 -Volume = 10924.5987 -SHAKE stats (type/ave/delta) on step 20000 - 2 1.08997 1.17664e-07 - 4 0.944976 0 - 5 0.999976 4.90604e-06 - 6 109.47 0.000396653 ----------------- Step 20000 ----- CPU = 69.3807 (sec) ---------------- -TotEng = -3401.0695 KinEng = 623.3932 Temp = 287.8011 -PotEng = -4024.4627 E_bond = 0.2185 E_angle = 3.5054 -E_dihed = 0.0830 E_impro = 0.0000 E_vdwl = 748.2341 -E_coul = 14902.0667 E_long = -19678.5704 Press = -524.4047 -Volume = 11134.1884 -SHAKE stats (type/ave/delta) on step 25000 - 2 1.09007 3.25829e-07 - 4 0.945061 0 - 5 1.00007 5.56446e-06 - 6 109.47 0.000403311 ----------------- Step 25000 ----- CPU = 86.8406 (sec) ---------------- -TotEng = -3330.5598 KinEng = 657.7085 Temp = 303.6434 -PotEng = -3988.2683 E_bond = 0.1684 E_angle = 1.5001 -E_dihed = 0.7703 E_impro = 0.0000 E_vdwl = 758.2467 -E_coul = 14930.0586 E_long = -19679.0123 Press = 235.5551 -Volume = 10909.6977 -SHAKE stats (type/ave/delta) on step 30000 - 2 1.09005 5.07508e-07 - 4 0.945047 0 - 5 1.00005 6.3311e-06 - 6 109.47 0.000580825 ----------------- Step 30000 ----- CPU = 104.0944 (sec) ---------------- -TotEng = -3361.2586 KinEng = 685.7544 Temp = 316.5913 -PotEng = -4047.0129 E_bond = 1.1723 E_angle = 2.7444 -E_dihed = 0.9695 E_impro = 0.0000 E_vdwl = 722.3287 -E_coul = 14903.8865 E_long = -19678.1144 Press = -771.0808 -Volume = 10977.6640 -SHAKE stats (type/ave/delta) on step 35000 - 2 1.08995 3.077e-06 - 4 0.944951 0 - 5 0.99995 1.92791e-05 - 6 109.47 0.00167988 ----------------- Step 35000 ----- CPU = 121.5208 (sec) ---------------- -TotEng = -3405.6938 KinEng = 676.9836 Temp = 312.5421 -PotEng = -4082.6774 E_bond = 0.3970 E_angle = 3.6982 -E_dihed = 0.1596 E_impro = 0.0000 E_vdwl = 770.8501 -E_coul = 14818.3915 E_long = -19676.1738 Press = -565.7203 -Volume = 11128.4329 -SHAKE stats (type/ave/delta) on step 40000 - 2 1.09005 1.69232e-07 - 4 0.945045 0 - 5 1.00005 4.55912e-06 - 6 109.47 0.000448454 ----------------- Step 40000 ----- CPU = 138.8818 (sec) ---------------- -TotEng = -3436.3604 KinEng = 642.0759 Temp = 296.4263 -PotEng = -4078.4362 E_bond = 0.0920 E_angle = 2.5422 -E_dihed = 0.2410 E_impro = 0.0000 E_vdwl = 810.5892 -E_coul = 14786.3204 E_long = -19678.2211 Press = 529.1474 -Volume = 10888.8417 -SHAKE stats (type/ave/delta) on step 45000 - 2 1.08987 3.62556e-06 - 4 0.944885 0 - 5 0.999879 1.17496e-05 - 6 109.47 0.0014101 ----------------- Step 45000 ----- CPU = 156.6054 (sec) ---------------- -TotEng = -3416.3816 KinEng = 635.7347 Temp = 293.4988 -PotEng = -4052.1163 E_bond = 0.2405 E_angle = 3.9894 -E_dihed = 0.7364 E_impro = 0.0000 E_vdwl = 849.6695 -E_coul = 14771.5891 E_long = -19678.3412 Press = 1457.7171 -Volume = 10940.4680 -SHAKE stats (type/ave/delta) on step 50000 - 2 1.08993 1.62991e-06 - 4 0.944937 0 - 5 0.999934 7.55404e-06 - 6 109.47 0.000657302 ----------------- Step 50000 ----- CPU = 174.1967 (sec) ---------------- -TotEng = -3380.3963 KinEng = 659.9989 Temp = 304.7009 -PotEng = -4040.3952 E_bond = 0.4936 E_angle = 5.7515 -E_dihed = 0.1752 E_impro = 0.0000 E_vdwl = 780.9137 -E_coul = 14850.8056 E_long = -19678.5349 Press = 402.7908 -Volume = 10892.6818 -SHAKE stats (type/ave/delta) on step 55000 - 2 1.09001 4.71298e-07 - 4 0.945008 0 - 5 1.00001 5.18491e-06 - 6 109.47 0.000575356 ----------------- Step 55000 ----- CPU = 191.9257 (sec) ---------------- -TotEng = -3326.1940 KinEng = 672.5077 Temp = 310.4758 -PotEng = -3998.7017 E_bond = 0.5501 E_angle = 4.3579 -E_dihed = 0.3021 E_impro = 0.0000 E_vdwl = 771.9676 -E_coul = 14903.2938 E_long = -19679.1731 Press = 516.9554 -Volume = 10822.4659 -SHAKE stats (type/ave/delta) on step 60000 - 2 1.08988 6.17482e-07 - 4 0.944901 0 - 5 0.999894 4.42888e-06 - 6 109.47 0.000491596 ----------------- Step 60000 ----- CPU = 209.2826 (sec) ---------------- -TotEng = -3353.1872 KinEng = 691.6196 Temp = 319.2991 -PotEng = -4044.8068 E_bond = 0.3393 E_angle = 2.3943 -E_dihed = 0.0470 E_impro = 0.0000 E_vdwl = 751.1859 -E_coul = 14879.9458 E_long = -19678.7192 Press = -512.3628 -Volume = 11040.3273 -SHAKE stats (type/ave/delta) on step 65000 - 2 1.09016 1.11793e-06 - 4 0.945139 0 - 5 1.00015 4.97862e-06 - 6 109.47 0.000419115 ----------------- Step 65000 ----- CPU = 226.6712 (sec) ---------------- -TotEng = -3332.8908 KinEng = 661.0783 Temp = 305.1992 -PotEng = -3993.9691 E_bond = 0.7158 E_angle = 4.0135 -E_dihed = 2.1156 E_impro = 0.0000 E_vdwl = 742.7205 -E_coul = 14935.2639 E_long = -19678.7983 Press = 108.9533 -Volume = 10914.8178 -SHAKE stats (type/ave/delta) on step 70000 - 2 1.09002 1.74316e-06 - 4 0.945019 0 - 5 1.00002 6.9477e-06 - 6 109.47 0.00065268 ----------------- Step 70000 ----- CPU = 244.2525 (sec) ---------------- -TotEng = -3392.9056 KinEng = 639.1123 Temp = 295.0582 -PotEng = -4032.0179 E_bond = 1.0680 E_angle = 3.8199 -E_dihed = 0.6039 E_impro = 0.0000 E_vdwl = 742.3744 -E_coul = 14899.8491 E_long = -19679.7331 Press = -537.0674 -Volume = 10970.0037 -SHAKE stats (type/ave/delta) on step 75000 - 2 1.08997 1.45274e-06 - 4 0.944974 0 - 5 0.999973 6.99604e-06 - 6 109.47 0.000769632 ----------------- Step 75000 ----- CPU = 262.0329 (sec) ---------------- -TotEng = -3410.2013 KinEng = 647.9139 Temp = 299.1216 -PotEng = -4058.1152 E_bond = 0.4350 E_angle = 5.3221 -E_dihed = 0.5104 E_impro = 0.0000 E_vdwl = 737.2997 -E_coul = 14878.4904 E_long = -19680.1728 Press = -914.2473 -Volume = 10870.3732 -SHAKE stats (type/ave/delta) on step 80000 - 2 1.09023 9.66104e-07 - 4 0.945201 0 - 5 1.00021 4.42375e-06 - 6 109.47 0.000500809 ----------------- Step 80000 ----- CPU = 280.1114 (sec) ---------------- -TotEng = -3346.0921 KinEng = 640.5121 Temp = 295.7044 -PotEng = -3986.6043 E_bond = 0.1080 E_angle = 3.9074 -E_dihed = 0.0696 E_impro = 0.0000 E_vdwl = 792.1240 -E_coul = 14896.8474 E_long = -19679.6607 Press = 580.8765 -Volume = 11142.0237 -SHAKE stats (type/ave/delta) on step 85000 - 2 1.09001 1.50957e-06 - 4 0.94501 0 - 5 1.00001 7.61529e-06 - 6 109.47 0.000574453 ----------------- Step 85000 ----- CPU = 297.8024 (sec) ---------------- -TotEng = -3369.6487 KinEng = 653.3392 Temp = 301.6263 -PotEng = -4022.9878 E_bond = 0.0231 E_angle = 3.9558 -E_dihed = 0.6488 E_impro = 0.0000 E_vdwl = 793.7442 -E_coul = 14859.8728 E_long = -19681.2325 Press = 265.3427 -Volume = 11073.3519 -SHAKE stats (type/ave/delta) on step 90000 - 2 1.08993 1.1874e-06 - 4 0.944938 0 - 5 0.999935 9.454e-06 - 6 109.47 0.00108997 ----------------- Step 90000 ----- CPU = 315.5272 (sec) ---------------- -TotEng = -3387.0203 KinEng = 643.0867 Temp = 296.8930 -PotEng = -4030.1070 E_bond = 0.6538 E_angle = 2.8844 -E_dihed = 0.0780 E_impro = 0.0000 E_vdwl = 782.1617 -E_coul = 14862.0302 E_long = -19677.9150 Press = 394.3187 -Volume = 10851.2465 -SHAKE stats (type/ave/delta) on step 95000 - 2 1.09019 3.65275e-06 - 4 0.945162 0 - 5 1.00017 1.24164e-05 - 6 109.47 0.00108946 ----------------- Step 95000 ----- CPU = 333.3890 (sec) ---------------- -TotEng = -3405.3808 KinEng = 621.7656 Temp = 287.0497 -PotEng = -4027.1463 E_bond = 0.7041 E_angle = 4.0469 -E_dihed = 1.0214 E_impro = 0.0000 E_vdwl = 699.5093 -E_coul = 14945.7400 E_long = -19678.1680 Press = -1640.3518 -Volume = 11098.4795 -SHAKE stats (type/ave/delta) on step 100000 - 2 1.09002 2.87564e-06 - 4 0.945019 0 - 5 1.00002 1.06407e-05 - 6 109.47 0.000741985 ----------------- Step 100000 ----- CPU = 351.5885 (sec) ---------------- -TotEng = -3317.6701 KinEng = 662.3375 Temp = 305.7805 -PotEng = -3980.0076 E_bond = 0.3498 E_angle = 5.3440 -E_dihed = 1.3028 E_impro = 0.0000 E_vdwl = 771.6363 -E_coul = 14919.0201 E_long = -19677.6607 Press = 204.1576 -Volume = 11213.7083 -SHAKE stats (type/ave/delta) on step 105000 - 2 1.08988 6.8305e-07 - 4 0.944898 0 - 5 0.999893 3.89379e-06 - 6 109.47 0.000430874 ----------------- Step 105000 ----- CPU = 369.7925 (sec) ---------------- -TotEng = -3400.9329 KinEng = 679.2503 Temp = 313.5886 -PotEng = -4080.1832 E_bond = 0.0554 E_angle = 2.9049 -E_dihed = 0.6487 E_impro = 0.0000 E_vdwl = 753.6910 -E_coul = 14842.7393 E_long = -19680.2224 Press = -424.5376 -Volume = 10823.8496 -SHAKE stats (type/ave/delta) on step 110000 - 2 1.08991 6.42315e-07 - 4 0.944923 0 - 5 0.99992 5.1481e-06 - 6 109.47 0.000387394 ----------------- Step 110000 ----- CPU = 387.5451 (sec) ---------------- -TotEng = -3415.5543 KinEng = 659.2765 Temp = 304.3674 -PotEng = -4074.8308 E_bond = 0.3955 E_angle = 4.4507 -E_dihed = 1.0002 E_impro = 0.0000 E_vdwl = 793.0155 -E_coul = 14805.8938 E_long = -19679.5865 Press = 522.8773 -Volume = 10733.2968 -SHAKE stats (type/ave/delta) on step 115000 - 2 1.08994 1.62461e-06 - 4 0.944949 0 - 5 0.999948 3.99798e-06 - 6 109.47 0.000382443 ----------------- Step 115000 ----- CPU = 405.2746 (sec) ---------------- -TotEng = -3365.4275 KinEng = 659.1566 Temp = 304.3120 -PotEng = -4024.5841 E_bond = 0.8271 E_angle = 5.1121 -E_dihed = 0.2809 E_impro = 0.0000 E_vdwl = 724.2248 -E_coul = 14925.4846 E_long = -19680.5137 Press = -230.9639 -Volume = 10667.8894 -SHAKE stats (type/ave/delta) on step 120000 - 2 1.0899 2.41089e-06 - 4 0.94491 0 - 5 0.999904 6.1217e-06 - 6 109.47 0.000575643 ----------------- Step 120000 ----- CPU = 423.6108 (sec) ---------------- -TotEng = -3333.5945 KinEng = 641.7605 Temp = 296.2808 -PotEng = -3975.3550 E_bond = 0.3130 E_angle = 3.5134 -E_dihed = 0.2318 E_impro = 0.0000 E_vdwl = 768.4836 -E_coul = 14931.2606 E_long = -19679.1574 Press = 2.5714 -Volume = 11284.7739 -SHAKE stats (type/ave/delta) on step 125000 - 2 1.08994 9.26425e-07 - 4 0.944952 0 - 5 0.99995 4.24635e-06 - 6 109.47 0.000452096 ----------------- Step 125000 ----- CPU = 441.4584 (sec) ---------------- -TotEng = -3398.8582 KinEng = 649.1728 Temp = 299.7028 -PotEng = -4048.0310 E_bond = 0.4903 E_angle = 2.6877 -E_dihed = 1.9020 E_impro = 0.0000 E_vdwl = 783.9751 -E_coul = 14842.0943 E_long = -19679.1804 Press = 124.3555 -Volume = 10975.4799 -SHAKE stats (type/ave/delta) on step 130000 - 2 1.09009 1.3303e-06 - 4 0.94508 0 - 5 1.00008 7.41383e-06 - 6 109.47 0.000628994 ----------------- Step 130000 ----- CPU = 459.9745 (sec) ---------------- -TotEng = -3361.5977 KinEng = 663.2104 Temp = 306.1835 -PotEng = -4024.8081 E_bond = 0.0522 E_angle = 1.5357 -E_dihed = 0.1103 E_impro = 0.0000 E_vdwl = 767.8264 -E_coul = 14887.1415 E_long = -19681.4741 Press = -95.8835 -Volume = 11162.2650 -SHAKE stats (type/ave/delta) on step 135000 - 2 1.09004 1.36592e-06 - 4 0.945032 0 - 5 1.00004 5.89874e-06 - 6 109.47 0.000616657 ----------------- Step 135000 ----- CPU = 477.8858 (sec) ---------------- -TotEng = -3353.7720 KinEng = 701.5467 Temp = 323.8822 -PotEng = -4055.3187 E_bond = 0.3483 E_angle = 6.2627 -E_dihed = 0.1317 E_impro = 0.0000 E_vdwl = 793.0862 -E_coul = 14824.8835 E_long = -19680.0311 Press = 299.8792 -Volume = 10889.3448 -SHAKE stats (type/ave/delta) on step 140000 - 2 1.08998 3.57472e-07 - 4 0.944984 0 - 5 0.999984 4.62048e-06 - 6 109.47 0.0004024 ----------------- Step 140000 ----- CPU = 495.6970 (sec) ---------------- -TotEng = -3376.9494 KinEng = 665.6295 Temp = 307.3003 -PotEng = -4042.5789 E_bond = 1.7326 E_angle = 5.6703 -E_dihed = 0.3621 E_impro = 0.0000 E_vdwl = 748.2435 -E_coul = 14881.0767 E_long = -19679.6641 Press = -894.2090 -Volume = 11081.5091 -SHAKE stats (type/ave/delta) on step 145000 - 2 1.09001 1.83552e-07 - 4 0.945005 0 - 5 1.00001 4.21105e-06 - 6 109.47 0.000379035 ----------------- Step 145000 ----- CPU = 513.2649 (sec) ---------------- -TotEng = -3444.2276 KinEng = 617.4227 Temp = 285.0448 -PotEng = -4061.6503 E_bond = 0.1431 E_angle = 4.2950 -E_dihed = 2.2080 E_impro = 0.0000 E_vdwl = 737.6653 -E_coul = 14872.9891 E_long = -19678.9508 Press = -1116.4856 -Volume = 11039.2753 -SHAKE stats (type/ave/delta) on step 150000 - 2 1.08994 1.62933e-06 - 4 0.944945 0 - 5 0.999941 5.20956e-06 - 6 109.47 0.000515707 ----------------- Step 150000 ----- CPU = 530.5283 (sec) ---------------- -TotEng = -3357.0067 KinEng = 667.0218 Temp = 307.9431 -PotEng = -4024.0285 E_bond = 0.7096 E_angle = 2.1300 -E_dihed = 0.9500 E_impro = 0.0000 E_vdwl = 774.3203 -E_coul = 14875.2029 E_long = -19677.3413 Press = -152.7906 -Volume = 11168.3433 -SHAKE stats (type/ave/delta) on step 155000 - 2 1.09 3.46282e-06 - 4 0.945002 0 - 5 1 1.19795e-05 - 6 109.47 0.00111156 ----------------- Step 155000 ----- CPU = 547.5846 (sec) ---------------- -TotEng = -3412.5057 KinEng = 606.6542 Temp = 280.0733 -PotEng = -4019.1599 E_bond = 0.6208 E_angle = 4.7396 -E_dihed = 0.1950 E_impro = 0.0000 E_vdwl = 762.0778 -E_coul = 14891.9248 E_long = -19678.7179 Press = -206.7397 -Volume = 10872.3250 -SHAKE stats (type/ave/delta) on step 160000 - 2 1.09012 3.57265e-06 - 4 0.945103 0 - 5 1.00011 9.07035e-06 - 6 109.47 0.000727621 ----------------- Step 160000 ----- CPU = 564.6097 (sec) ---------------- -TotEng = -3442.3200 KinEng = 654.7367 Temp = 302.2715 -PotEng = -4097.0567 E_bond = 1.1854 E_angle = 6.7271 -E_dihed = 0.2155 E_impro = 0.0000 E_vdwl = 813.9756 -E_coul = 14760.6780 E_long = -19679.8383 Press = 518.7008 -Volume = 10900.1262 -SHAKE stats (type/ave/delta) on step 165000 - 2 1.09014 1.10871e-06 - 4 0.945119 0 - 5 1.00013 5.5195e-06 - 6 109.47 0.000496 ----------------- Step 165000 ----- CPU = 581.5044 (sec) ---------------- -TotEng = -3447.9083 KinEng = 628.6902 Temp = 290.2466 -PotEng = -4076.5984 E_bond = 2.8230 E_angle = 7.7679 -E_dihed = 0.6893 E_impro = 0.0000 E_vdwl = 796.0285 -E_coul = 14796.4053 E_long = -19680.3125 Press = 474.1089 -Volume = 10633.4686 -SHAKE stats (type/ave/delta) on step 170000 - 2 1.09002 7.95576e-06 - 4 0.94502 0 - 5 1.00002 9.42363e-06 - 6 109.47 0.000882401 ----------------- Step 170000 ----- CPU = 598.4591 (sec) ---------------- -TotEng = -3362.2620 KinEng = 650.8056 Temp = 300.4566 -PotEng = -4013.0676 E_bond = 1.1295 E_angle = 6.0918 -E_dihed = 0.5802 E_impro = 0.0000 E_vdwl = 790.1608 -E_coul = 14865.2425 E_long = -19676.2724 Press = 454.1547 -Volume = 11039.6944 -SHAKE stats (type/ave/delta) on step 175000 - 2 1.08991 1.80775e-06 - 4 0.944922 0 - 5 0.999915 1.05523e-05 - 6 109.47 0.000855367 ----------------- Step 175000 ----- CPU = 615.4065 (sec) ---------------- -TotEng = -3415.5327 KinEng = 617.5998 Temp = 285.1265 -PotEng = -4033.1325 E_bond = 0.7719 E_angle = 6.6885 -E_dihed = 0.0885 E_impro = 0.0000 E_vdwl = 772.7911 -E_coul = 14867.5204 E_long = -19680.9930 Press = 185.2958 -Volume = 10873.7788 -SHAKE stats (type/ave/delta) on step 180000 - 2 1.09005 1.02449e-06 - 4 0.945041 0 - 5 1.00004 6.72001e-06 - 6 109.47 0.000532649 ----------------- Step 180000 ----- CPU = 631.9396 (sec) ---------------- -TotEng = -3405.4634 KinEng = 629.5510 Temp = 290.6440 -PotEng = -4035.0144 E_bond = 0.4549 E_angle = 3.8585 -E_dihed = 0.0783 E_impro = 0.0000 E_vdwl = 754.8693 -E_coul = 14885.4338 E_long = -19679.7091 Press = -45.7710 -Volume = 10930.3090 -SHAKE stats (type/ave/delta) on step 185000 - 2 1.08999 1.61792e-07 - 4 0.944993 0 - 5 0.999994 3.95247e-06 - 6 109.47 0.000374766 ----------------- Step 185000 ----- CPU = 648.6382 (sec) ---------------- -TotEng = -3366.8262 KinEng = 680.7642 Temp = 314.2875 -PotEng = -4047.5903 E_bond = 0.0888 E_angle = 3.6315 -E_dihed = 0.9745 E_impro = 0.0000 E_vdwl = 725.5970 -E_coul = 14899.7246 E_long = -19677.6067 Press = -910.5542 -Volume = 11034.6726 -SHAKE stats (type/ave/delta) on step 190000 - 2 1.09002 4.83588e-07 - 4 0.945017 0 - 5 1.00002 4.63054e-06 - 6 109.47 0.000409906 ----------------- Step 190000 ----- CPU = 665.6857 (sec) ---------------- -TotEng = -3408.8954 KinEng = 647.2054 Temp = 298.7945 -PotEng = -4056.1008 E_bond = 0.2091 E_angle = 1.9409 -E_dihed = 0.0583 E_impro = 0.0000 E_vdwl = 818.0770 -E_coul = 14800.7001 E_long = -19677.0862 Press = 899.6857 -Volume = 10882.5782 -SHAKE stats (type/ave/delta) on step 195000 - 2 1.09004 3.30249e-06 - 4 0.945034 0 - 5 1.00004 1.36852e-05 - 6 109.47 0.00128049 ----------------- Step 195000 ----- CPU = 682.7621 (sec) ---------------- -TotEng = -3387.2321 KinEng = 644.6736 Temp = 297.6256 -PotEng = -4031.9057 E_bond = 0.0523 E_angle = 2.4400 -E_dihed = 0.6184 E_impro = 0.0000 E_vdwl = 800.9492 -E_coul = 14844.0924 E_long = -19680.0580 Press = 1111.9497 -Volume = 10756.4549 -SHAKE stats (type/ave/delta) on step 200000 - 2 1.0901 4.7709e-07 - 4 0.945086 0 - 5 1.00009 3.71314e-06 - 6 109.47 0.000412903 ----------------- Step 200000 ----- CPU = 699.7505 (sec) ---------------- -TotEng = -3390.5204 KinEng = 657.8433 Temp = 303.7057 -PotEng = -4048.3637 E_bond = 0.3886 E_angle = 2.5389 -E_dihed = 0.4860 E_impro = 0.0000 E_vdwl = 763.5441 -E_coul = 14862.3584 E_long = -19677.6797 Press = -260.1109 -Volume = 10883.9437 -SHAKE stats (type/ave/delta) on step 205000 - 2 1.08992 2.75455e-08 - 4 0.944931 0 - 5 0.999927 4.1176e-06 - 6 109.47 0.000365185 ----------------- Step 205000 ----- CPU = 716.9347 (sec) ---------------- -TotEng = -3405.4935 KinEng = 638.0337 Temp = 294.5602 -PotEng = -4043.5272 E_bond = 2.1666 E_angle = 1.6117 -E_dihed = 0.4198 E_impro = 0.0000 E_vdwl = 765.0667 -E_coul = 14866.6868 E_long = -19679.4789 Press = -437.3268 -Volume = 11248.1408 -SHAKE stats (type/ave/delta) on step 210000 - 2 1.08988 1.59261e-07 - 4 0.944893 0 - 5 0.999888 4.38502e-06 - 6 109.47 0.000377761 ----------------- Step 210000 ----- CPU = 734.3528 (sec) ---------------- -TotEng = -3402.5641 KinEng = 643.5148 Temp = 297.0907 -PotEng = -4046.0789 E_bond = 0.0401 E_angle = 3.9927 -E_dihed = 0.1975 E_impro = 0.0000 E_vdwl = 771.7917 -E_coul = 14860.3886 E_long = -19682.4894 Press = 268.3055 -Volume = 10651.2015 -SHAKE stats (type/ave/delta) on step 215000 - 2 1.08994 2.36753e-06 - 4 0.944952 0 - 5 0.99995 5.06539e-06 - 6 109.47 0.000495506 ----------------- Step 215000 ----- CPU = 752.0683 (sec) ---------------- -TotEng = -3403.6871 KinEng = 644.9038 Temp = 297.7319 -PotEng = -4048.5909 E_bond = 0.0145 E_angle = 2.9421 -E_dihed = 0.2275 E_impro = 0.0000 E_vdwl = 803.2648 -E_coul = 14824.1094 E_long = -19679.1491 Press = 837.1510 -Volume = 10809.3395 -SHAKE stats (type/ave/delta) on step 220000 - 2 1.09014 1.69177e-06 - 4 0.945121 0 - 5 1.00013 8.74973e-06 - 6 109.47 0.000510027 ----------------- Step 220000 ----- CPU = 769.4198 (sec) ---------------- -TotEng = -3395.6248 KinEng = 673.6868 Temp = 311.0201 -PotEng = -4069.3116 E_bond = 0.2574 E_angle = 4.8336 -E_dihed = 0.3540 E_impro = 0.0000 E_vdwl = 815.8232 -E_coul = 14789.8344 E_long = -19680.4142 Press = 807.1278 -Volume = 10879.3886 -SHAKE stats (type/ave/delta) on step 225000 - 2 1.09003 2.07385e-06 - 4 0.945027 0 - 5 1.00003 8.03965e-06 - 6 109.47 0.000749923 ----------------- Step 225000 ----- CPU = 786.6281 (sec) ---------------- -TotEng = -3386.6100 KinEng = 646.2776 Temp = 298.3661 -PotEng = -4032.8876 E_bond = 0.3104 E_angle = 4.4186 -E_dihed = 2.7428 E_impro = 0.0000 E_vdwl = 773.0465 -E_coul = 14866.9309 E_long = -19680.3368 Press = -275.7268 -Volume = 11036.7899 -SHAKE stats (type/ave/delta) on step 230000 - 2 1.09 1.72393e-06 - 4 0.944995 0 - 5 0.999999 8.84518e-06 - 6 109.47 0.000648724 ----------------- Step 230000 ----- CPU = 804.1231 (sec) ---------------- -TotEng = -3324.3877 KinEng = 668.8828 Temp = 308.8023 -PotEng = -3993.2705 E_bond = 0.7302 E_angle = 6.3050 -E_dihed = 3.0362 E_impro = 0.0000 E_vdwl = 768.4122 -E_coul = 14906.6731 E_long = -19678.4272 Press = 214.7781 -Volume = 10958.6237 -SHAKE stats (type/ave/delta) on step 235000 - 2 1.09 6.35971e-07 - 4 0.944999 0 - 5 1 4.94025e-06 - 6 109.47 0.000437698 ----------------- Step 235000 ----- CPU = 821.4407 (sec) ---------------- -TotEng = -3431.5096 KinEng = 646.9155 Temp = 298.6607 -PotEng = -4078.4251 E_bond = 0.2260 E_angle = 2.4622 -E_dihed = 0.0859 E_impro = 0.0000 E_vdwl = 824.6293 -E_coul = 14774.4444 E_long = -19680.2730 Press = 717.3011 -Volume = 10846.1257 -SHAKE stats (type/ave/delta) on step 240000 - 2 1.09004 3.24862e-07 - 4 0.945036 9.99201e-16 - 5 1.00004 6.01158e-06 - 6 109.47 0.000443372 ----------------- Step 240000 ----- CPU = 838.5922 (sec) ---------------- -TotEng = -3383.5206 KinEng = 626.1945 Temp = 289.0944 -PotEng = -4009.7151 E_bond = 0.6139 E_angle = 1.9812 -E_dihed = 0.3877 E_impro = 0.0000 E_vdwl = 768.3374 -E_coul = 14899.3321 E_long = -19680.3675 Press = 253.9096 -Volume = 10884.3617 -SHAKE stats (type/ave/delta) on step 245000 - 2 1.09005 1.97825e-07 - 4 0.945045 0 - 5 1.00005 3.73757e-06 - 6 109.47 0.00036956 ----------------- Step 245000 ----- CPU = 855.7870 (sec) ---------------- -TotEng = -3404.2596 KinEng = 635.4030 Temp = 293.3457 -PotEng = -4039.6626 E_bond = 1.3460 E_angle = 3.5597 -E_dihed = 0.5988 E_impro = 0.0000 E_vdwl = 728.4160 -E_coul = 14906.5178 E_long = -19680.1009 Press = -1330.9082 -Volume = 11179.9859 -SHAKE stats (type/ave/delta) on step 250000 - 2 1.09004 1.15798e-06 - 4 0.945037 0 - 5 1.00004 6.57544e-06 - 6 109.47 0.000540051 ----------------- Step 250000 ----- CPU = 873.1094 (sec) ---------------- -TotEng = -3391.5006 KinEng = 636.1827 Temp = 293.7057 -PotEng = -4027.6833 E_bond = 1.7934 E_angle = 3.3378 -E_dihed = 0.5443 E_impro = 0.0000 E_vdwl = 793.1506 -E_coul = 14852.5141 E_long = -19679.0236 Press = 576.4344 -Volume = 10743.4084 -Loop time of 873.11 on 6 procs for 250000 steps with 1090 atoms - -Pair time (%) = 427.497 (48.9626) -Bond time (%) = 1.42189 (0.162854) -Kspce time (%) = 138.413 (15.8528) -Neigh time (%) = 68.3097 (7.82372) -Comm time (%) = 77.9538 (8.9283) -Outpt time (%) = 0.00304639 (0.000348913) -Other time (%) = 159.512 (18.2694) - -Nlocal: 181.667 ave 191 max 172 min -Histogram: 1 0 0 0 2 2 0 0 0 1 -Nghost: 4970.5 ave 5028 max 4929 min -Histogram: 1 2 0 1 0 0 0 0 1 1 -Neighs: 66688.2 ave 69925 max 63706 min -Histogram: 1 2 0 0 0 1 0 0 0 2 - -Total # of neighbors = 400129 -Ave neighs/atom = 367.091 -Ave special neighs/atom = 2.05872 -Neighbor list builds = 20583 -Dangerous builds = 3217 -reset_timestep 0 - - -variable lambda equal ramp(1.0,0.0) -variable minusl equal 1.0-v_lambda -variable q1 equal 0.145*v_lambda-0.180*(1.0-v_lambda) -variable q2 equal -0.180*(1.0-v_lambda) -variable q3 equal 0.060*(1.0-v_lambda) -variable q4 equal 0.040*v_lambda+0.060*(1.0-v_lambda) -variable q5 equal -0.683*v_lambda -variable q6 equal 0.418*v_lambda - -fix fADAPT all adapt/fep 125000 pair lj/cut/coul/long/soft lambda 2*3 7*8 v_minusl pair lj/cut/coul/long/soft lambda 3 4 v_minusl pair lj/cut/coul/long/soft lambda 4 6 v_lambda pair lj/cut/coul/long/soft lambda 5*6 7*8 v_lambda atom charge 1 v_q1 atom charge 2 v_q2 atom charge 3 v_q3 atom charge 4 v_q4 atom charge 5 v_q5 atom charge 6 v_q6 after yes - -variable dlambda equal -0.05 -variable minusdl equal 0.05 -variable dq1 equal 0.145*v_dlambda+0.180*v_dlambda -variable dq2 equal 0.180*v_dlambda -variable dq3 equal -0.060*v_dlambda -variable dq4 equal 0.040*v_dlambda-0.060*v_dlambda -variable dq5 equal -0.683*v_dlambda -variable dq6 equal 0.418*v_dlambda - -compute cFEP all fep ${temp} pair lj/cut/coul/long/soft lambda 2*3 7*8 v_minusdl pair lj/cut/coul/long/soft lambda 3 4 v_minusdl pair lj/cut/coul/long/soft lambda 4 6 v_dlambda pair lj/cut/coul/long/soft lambda 5*6 7*8 v_dlambda atom charge 1 v_dq1 atom charge 2 v_dq2 atom charge 3 v_dq3 atom charge 4 v_dq4 atom charge 5 v_dq5 atom charge 6 v_dq6 -compute cFEP all fep 300 pair lj/cut/coul/long/soft lambda 2*3 7*8 v_minusdl pair lj/cut/coul/long/soft lambda 3 4 v_minusdl pair lj/cut/coul/long/soft lambda 4 6 v_dlambda pair lj/cut/coul/long/soft lambda 5*6 7*8 v_dlambda atom charge 1 v_dq1 atom charge 2 v_dq2 atom charge 3 v_dq3 atom charge 4 v_dq4 atom charge 5 v_dq5 atom charge 6 v_dq6 - -fix fFEP all ave/time 25 4000 125000 c_cFEP[1] c_cFEP[2] file fep10.lmp - -# compute cRDF all rdf 100 1 1 -# fix fRDF all ave/time 20 100 ${nsteps} c_cRDF file rdf.lammps mode vector - -compute cMSD all msd -fix fMSD all ave/time 1 1 ${ndump} c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps -fix fMSD all ave/time 1 1 25000 c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps - -dump dCONF all custom ${ndump} dump.lammpstrj id mol type element x y z ix iy iz -dump dCONF all custom 25000 dump.lammpstrj id mol type element x y z ix iy iz -dump_modify dCONF element C C H H O H H O - -# restart ${nrestart} restart.*.lmp - -run ${nsteps} -run 2500000 -PPPM initialization ... - G vector (1/distance) = 0.268082 - grid = 12 12 12 - stencil order = 5 - estimated absolute RMS force accuracy = 0.02554 - estimated relative force accuracy = 7.69129e-05 - using double precision FFTs - 3d grid and FFT values/proc = 2717 288 -FEP settings ... - temperature = 300.000000 - tail no - lj/cut/coul/long/soft lambda 2-3 7-8 - lj/cut/coul/long/soft lambda 3-3 4-4 - lj/cut/coul/long/soft lambda 4-4 6-6 - lj/cut/coul/long/soft lambda 5-6 7-8 - 1-1 charge - 2-2 charge - 3-3 charge - 4-4 charge - 5-5 charge - 6-6 charge -SHAKE stats (type/ave/delta) on step 0 - 2 1.09004 1.15798e-06 - 4 0.945037 0 - 5 1.00004 6.57544e-06 - 6 109.47 0.000540051 -Memory usage per processor = 10.4222 Mbytes ----------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- -TotEng = -3391.2280 KinEng = 636.1827 Temp = 293.7057 -PotEng = -4027.4106 E_bond = 1.7934 E_angle = 3.3378 -E_dihed = 0.5443 E_impro = 0.0000 E_vdwl = 793.1506 -E_coul = 14697.8895 E_long = -19524.1262 Press = 576.5895 -Volume = 10743.4084 -SHAKE stats (type/ave/delta) on step 5000 - 2 1.08991 2.90132e-07 - 4 0.944925 0 - 5 0.999921 4.37945e-06 - 6 109.47 0.000376844 ----------------- Step 5000 ----- CPU = 15.9001 (sec) ---------------- -TotEng = -3393.7934 KinEng = 674.6730 Temp = 311.4754 -PotEng = -4068.4664 E_bond = 0.0017 E_angle = 10.6247 -E_dihed = 0.2888 E_impro = 0.0000 E_vdwl = 810.3343 -E_coul = 14636.0774 E_long = -19525.7932 Press = 477.1765 -Volume = 10878.3678 -SHAKE stats (type/ave/delta) on step 10000 - 2 1.09009 7.14779e-06 - 4 0.945078 0 - 5 1.00008 7.03476e-06 - 6 109.47 0.000625699 ----------------- Step 10000 ----- CPU = 32.0623 (sec) ---------------- -TotEng = -3394.3886 KinEng = 663.9327 Temp = 306.5169 -PotEng = -4058.3212 E_bond = 2.1654 E_angle = 4.8233 -E_dihed = 0.6680 E_impro = 0.0000 E_vdwl = 764.9775 -E_coul = 14694.0563 E_long = -19525.0117 Press = -409.0745 -Volume = 11040.8147 -SHAKE stats (type/ave/delta) on step 15000 - 2 1.08999 3.41969e-06 - 4 0.944995 0 - 5 0.999995 5.44208e-06 - 6 109.47 0.000543523 ----------------- Step 15000 ----- CPU = 47.4897 (sec) ---------------- -TotEng = -3359.0276 KinEng = 619.5954 Temp = 286.0478 -PotEng = -3978.6231 E_bond = 0.0977 E_angle = 8.4013 -E_dihed = 0.1942 E_impro = 0.0000 E_vdwl = 732.6994 -E_coul = 14805.9212 E_long = -19525.9369 Press = -386.8450 -Volume = 11037.2727 -SHAKE stats (type/ave/delta) on step 20000 - 2 1.0902 6.09501e-07 - 4 0.945172 0 - 5 1.00018 7.86376e-06 - 6 109.47 0.000489961 ----------------- Step 20000 ----- CPU = 62.9268 (sec) ---------------- -TotEng = -3463.6584 KinEng = 637.7148 Temp = 294.4130 -PotEng = -4101.3732 E_bond = 0.1532 E_angle = 3.4180 -E_dihed = 1.3493 E_impro = 0.0000 E_vdwl = 791.3262 -E_coul = 14625.1760 E_long = -19522.7958 Press = -122.9024 -Volume = 10889.6014 -SHAKE stats (type/ave/delta) on step 25000 - 2 1.08998 6.97084e-07 - 4 0.944987 0 - 5 0.999987 6.2543e-06 - 6 109.47 0.00073404 ----------------- Step 25000 ----- CPU = 78.6242 (sec) ---------------- -TotEng = -3341.2269 KinEng = 679.9446 Temp = 313.9091 -PotEng = -4021.1714 E_bond = 0.3883 E_angle = 3.0965 -E_dihed = 1.6041 E_impro = 0.0000 E_vdwl = 737.7037 -E_coul = 14759.0808 E_long = -19523.0449 Press = -375.9815 -Volume = 10687.3993 -SHAKE stats (type/ave/delta) on step 30000 - 2 1.09001 1.27205e-07 - 4 0.945012 0 - 5 1.00001 4.14614e-06 - 6 109.47 0.00038472 ----------------- Step 30000 ----- CPU = 95.4568 (sec) ---------------- -TotEng = -3429.6141 KinEng = 652.3813 Temp = 301.1840 -PotEng = -4081.9954 E_bond = 0.1674 E_angle = 2.9178 -E_dihed = 0.4588 E_impro = 0.0000 E_vdwl = 846.8323 -E_coul = 14590.8691 E_long = -19523.2409 Press = 996.4917 -Volume = 10967.3492 -SHAKE stats (type/ave/delta) on step 35000 - 2 1.09002 3.41802e-06 - 4 0.945021 0 - 5 1.00002 9.85466e-06 - 6 109.47 0.000893475 ----------------- Step 35000 ----- CPU = 112.4804 (sec) ---------------- -TotEng = -3330.8431 KinEng = 666.9924 Temp = 307.9295 -PotEng = -3997.8355 E_bond = 1.2393 E_angle = 3.2685 -E_dihed = 0.2776 E_impro = 0.0000 E_vdwl = 769.3849 -E_coul = 14752.0678 E_long = -19524.0736 Press = 557.8921 -Volume = 10885.1236 -SHAKE stats (type/ave/delta) on step 40000 - 2 1.09 2.13368e-06 - 4 0.944996 0 - 5 0.999997 4.49843e-06 - 6 109.47 0.000417141 ----------------- Step 40000 ----- CPU = 129.8417 (sec) ---------------- -TotEng = -3387.8514 KinEng = 644.6678 Temp = 297.6230 -PotEng = -4032.5192 E_bond = 0.3489 E_angle = 3.8600 -E_dihed = 0.4734 E_impro = 0.0000 E_vdwl = 759.5596 -E_coul = 14724.5308 E_long = -19521.2918 Press = -498.6007 -Volume = 11126.9727 -SHAKE stats (type/ave/delta) on step 45000 - 2 1.08998 5.11683e-07 - 4 0.94498 0 - 5 0.99998 5.38872e-06 - 6 109.47 0.000463462 ----------------- Step 45000 ----- CPU = 147.3806 (sec) ---------------- -TotEng = -3363.7707 KinEng = 647.1769 Temp = 298.7813 -PotEng = -4010.9476 E_bond = 0.9294 E_angle = 5.6239 -E_dihed = 0.1567 E_impro = 0.0000 E_vdwl = 780.0991 -E_coul = 14726.6747 E_long = -19524.4315 Press = 336.4134 -Volume = 10932.9634 -SHAKE stats (type/ave/delta) on step 50000 - 2 1.09007 8.3688e-06 - 4 0.945057 0 - 5 1.00006 1.80975e-05 - 6 109.47 0.0017404 ----------------- Step 50000 ----- CPU = 164.8756 (sec) ---------------- -TotEng = -3347.2806 KinEng = 675.5718 Temp = 311.8904 -PotEng = -4022.8524 E_bond = 1.0009 E_angle = 2.0904 -E_dihed = 0.8998 E_impro = 0.0000 E_vdwl = 774.3570 -E_coul = 14722.4222 E_long = -19523.6226 Press = -119.2137 -Volume = 11194.6995 -SHAKE stats (type/ave/delta) on step 55000 - 2 1.08996 1.94957e-06 - 4 0.944962 0 - 5 0.999961 6.05764e-06 - 6 109.47 0.000592713 ----------------- Step 55000 ----- CPU = 182.6294 (sec) ---------------- -TotEng = -3411.6357 KinEng = 613.4915 Temp = 283.2298 -PotEng = -4025.1271 E_bond = 0.3094 E_angle = 3.8582 -E_dihed = 0.7113 E_impro = 0.0000 E_vdwl = 747.4646 -E_coul = 14745.8974 E_long = -19523.3680 Press = -708.3316 -Volume = 11025.9184 -SHAKE stats (type/ave/delta) on step 60000 - 2 1.09009 2.43046e-07 - 4 0.945079 0 - 5 1.00008 4.03087e-06 - 6 109.47 0.000375721 ----------------- Step 60000 ----- CPU = 199.6514 (sec) ---------------- -TotEng = -3413.0916 KinEng = 612.9819 Temp = 282.9946 -PotEng = -4026.0735 E_bond = 0.4260 E_angle = 3.2204 -E_dihed = 0.4820 E_impro = 0.0000 E_vdwl = 790.1100 -E_coul = 14704.3384 E_long = -19524.6502 Press = 466.2996 -Volume = 10923.1024 -SHAKE stats (type/ave/delta) on step 65000 - 2 1.09001 8.56111e-07 - 4 0.945007 0 - 5 1.00001 6.52157e-06 - 6 109.47 0.000726778 ----------------- Step 65000 ----- CPU = 217.1742 (sec) ---------------- -TotEng = -3360.0412 KinEng = 639.9611 Temp = 295.4500 -PotEng = -4000.0024 E_bond = 0.0584 E_angle = 3.4731 -E_dihed = 0.1611 E_impro = 0.0000 E_vdwl = 796.4423 -E_coul = 14722.3352 E_long = -19522.4725 Press = 336.2924 -Volume = 11186.0291 -SHAKE stats (type/ave/delta) on step 70000 - 2 1.08999 5.60218e-07 - 4 0.94499 0 - 5 0.999991 3.7913e-06 - 6 109.47 0.000402107 ----------------- Step 70000 ----- CPU = 234.3812 (sec) ---------------- -TotEng = -3363.0580 KinEng = 652.5443 Temp = 301.2593 -PotEng = -4015.6022 E_bond = 0.8622 E_angle = 2.4186 -E_dihed = 0.4175 E_impro = 0.0000 E_vdwl = 791.4488 -E_coul = 14713.1761 E_long = -19523.9255 Press = 435.7487 -Volume = 11036.9353 -SHAKE stats (type/ave/delta) on step 75000 - 2 1.08998 5.15816e-06 - 4 0.94498 0 - 5 0.99998 9.46182e-06 - 6 109.47 0.000826133 ----------------- Step 75000 ----- CPU = 251.4587 (sec) ---------------- -TotEng = -3383.0821 KinEng = 650.7624 Temp = 300.4366 -PotEng = -4033.8444 E_bond = 0.5684 E_angle = 5.6815 -E_dihed = 2.5420 E_impro = 0.0000 E_vdwl = 732.5030 -E_coul = 14746.6208 E_long = -19521.7603 Press = -613.4031 -Volume = 10789.3040 -SHAKE stats (type/ave/delta) on step 80000 - 2 1.08991 2.5109e-06 - 4 0.944925 0 - 5 0.999922 7.5069e-06 - 6 109.47 0.000859488 ----------------- Step 80000 ----- CPU = 268.4785 (sec) ---------------- -TotEng = -3406.1568 KinEng = 635.2830 Temp = 293.2903 -PotEng = -4041.4398 E_bond = 0.4707 E_angle = 1.8024 -E_dihed = 0.7949 E_impro = 0.0000 E_vdwl = 799.9021 -E_coul = 14677.9349 E_long = -19522.3447 Press = 405.8665 -Volume = 11017.2963 -SHAKE stats (type/ave/delta) on step 85000 - 2 1.08995 1.60489e-06 - 4 0.94496 0 - 5 0.999959 7.48783e-06 - 6 109.47 0.000608101 ----------------- Step 85000 ----- CPU = 285.6566 (sec) ---------------- -TotEng = -3332.8782 KinEng = 669.6985 Temp = 309.1788 -PotEng = -4002.5767 E_bond = 0.4274 E_angle = 3.9091 -E_dihed = 0.6557 E_impro = 0.0000 E_vdwl = 751.8721 -E_coul = 14766.1518 E_long = -19525.5927 Press = 163.6761 -Volume = 10940.2773 -SHAKE stats (type/ave/delta) on step 90000 - 2 1.09004 2.33178e-07 - 4 0.945037 0 - 5 1.00004 3.93198e-06 - 6 109.47 0.000395059 ----------------- Step 90000 ----- CPU = 302.8939 (sec) ---------------- -TotEng = -3399.2597 KinEng = 650.3919 Temp = 300.2656 -PotEng = -4049.6516 E_bond = 0.5417 E_angle = 3.1910 -E_dihed = 1.7334 E_impro = 0.0000 E_vdwl = 782.1507 -E_coul = 14688.3647 E_long = -19525.6330 Press = 193.4538 -Volume = 10953.0579 -SHAKE stats (type/ave/delta) on step 95000 - 2 1.09014 5.00342e-06 - 4 0.945116 0 - 5 1.00013 1.62943e-05 - 6 109.47 0.00125744 ----------------- Step 95000 ----- CPU = 319.6046 (sec) ---------------- -TotEng = -3355.5395 KinEng = 645.8284 Temp = 298.1588 -PotEng = -4001.3678 E_bond = 0.8349 E_angle = 2.9643 -E_dihed = 0.2277 E_impro = 0.0000 E_vdwl = 798.6692 -E_coul = 14719.5852 E_long = -19523.6491 Press = 455.0291 -Volume = 11194.0226 -SHAKE stats (type/ave/delta) on step 100000 - 2 1.08991 2.02991e-06 - 4 0.944921 0 - 5 0.999917 8.52518e-06 - 6 109.47 0.00078353 ----------------- Step 100000 ----- CPU = 335.9057 (sec) ---------------- -TotEng = -3338.3172 KinEng = 674.2182 Temp = 311.2655 -PotEng = -4012.5354 E_bond = 0.1328 E_angle = 3.8823 -E_dihed = 0.0790 E_impro = 0.0000 E_vdwl = 742.2129 -E_coul = 14764.5052 E_long = -19523.3476 Press = -637.8756 -Volume = 11083.9073 -SHAKE stats (type/ave/delta) on step 105000 - 2 1.09002 2.82562e-07 - 4 0.945017 0 - 5 1.00002 4.58338e-06 - 6 109.47 0.000347006 ----------------- Step 105000 ----- CPU = 352.9827 (sec) ---------------- -TotEng = -3413.6650 KinEng = 645.2594 Temp = 297.8961 -PotEng = -4058.9243 E_bond = 0.1278 E_angle = 2.6056 -E_dihed = 0.5418 E_impro = 0.0000 E_vdwl = 760.7066 -E_coul = 14705.0674 E_long = -19527.9736 Press = 51.0128 -Volume = 10803.2090 -SHAKE stats (type/ave/delta) on step 110000 - 2 1.09001 4.59366e-06 - 4 0.945009 0 - 5 1.00001 5.56301e-06 - 6 109.47 0.000557702 ----------------- Step 110000 ----- CPU = 370.2496 (sec) ---------------- -TotEng = -3395.9968 KinEng = 636.0642 Temp = 293.6509 -PotEng = -4032.0610 E_bond = 0.5332 E_angle = 4.3328 -E_dihed = 0.2632 E_impro = 0.0000 E_vdwl = 790.9372 -E_coul = 14697.5230 E_long = -19525.6504 Press = 560.5808 -Volume = 10762.3924 -SHAKE stats (type/ave/delta) on step 115000 - 2 1.09003 5.67755e-07 - 4 0.94503 0 - 5 1.00003 4.2984e-06 - 6 109.47 0.000414531 ----------------- Step 115000 ----- CPU = 387.6323 (sec) ---------------- -TotEng = -3403.3058 KinEng = 609.8880 Temp = 281.5662 -PotEng = -4013.1938 E_bond = 0.1679 E_angle = 4.9335 -E_dihed = 0.7395 E_impro = 0.0000 E_vdwl = 774.7840 -E_coul = 14731.5982 E_long = -19525.4169 Press = -225.7362 -Volume = 11240.2031 -SHAKE stats (type/ave/delta) on step 120000 - 2 1.08999 3.32751e-06 - 4 0.944982 0 - 5 0.999992 1.13765e-05 - 6 109.47 0.00124541 ----------------- Step 120000 ----- CPU = 404.8567 (sec) ---------------- -TotEng = -3429.5427 KinEng = 632.9701 Temp = 292.2225 -PotEng = -4062.5129 E_bond = 0.0267 E_angle = 2.3056 -E_dihed = 0.9651 E_impro = 0.0000 E_vdwl = 802.6599 -E_coul = 14655.7272 E_long = -19524.1973 Press = 694.7711 -Volume = 10788.2680 -SHAKE stats (type/ave/delta) on step 125000 - 2 1.08998 8.85669e-07 - 4 0.944984 0 - 5 0.999985 9.1596e-06 - 6 109.47 0.00086389 ----------------- Step 125000 ----- CPU = 422.2748 (sec) ---------------- -TotEng = -3443.3160 KinEng = 638.9669 Temp = 294.9910 -PotEng = -4082.2829 E_bond = 0.2166 E_angle = 1.8628 -E_dihed = 1.8309 E_impro = 0.0000 E_vdwl = 822.5481 -E_coul = 14612.5556 E_long = -19521.2970 Press = 956.6298 -Volume = 10613.0102 -SHAKE stats (type/ave/delta) on step 130000 - 2 1.08997 6.0454e-07 - 4 0.944973 0 - 5 0.999973 4.02159e-06 - 6 109.47 0.000410782 ----------------- Step 130000 ----- CPU = 438.3950 (sec) ---------------- -TotEng = -3324.8460 KinEng = 655.4607 Temp = 302.6057 -PotEng = -3980.3067 E_bond = 0.0393 E_angle = 1.9320 -E_dihed = 0.7564 E_impro = 0.0000 E_vdwl = 745.5789 -E_coul = 14793.9004 E_long = -19522.5137 Press = -332.0335 -Volume = 11138.5443 -SHAKE stats (type/ave/delta) on step 135000 - 2 1.08992 1.29857e-07 - 4 0.944933 0 - 5 0.99993 3.92755e-06 - 6 109.47 0.000359885 ----------------- Step 135000 ----- CPU = 453.2347 (sec) ---------------- -TotEng = -3373.8197 KinEng = 624.3731 Temp = 288.2535 -PotEng = -3998.1928 E_bond = 1.8263 E_angle = 3.0113 -E_dihed = 0.0362 E_impro = 0.0000 E_vdwl = 702.6365 -E_coul = 14818.8553 E_long = -19524.5584 Press = -1454.9061 -Volume = 11252.1902 -SHAKE stats (type/ave/delta) on step 140000 - 2 1.09002 2.21857e-06 - 4 0.945015 0 - 5 1.00002 1.06162e-05 - 6 109.47 0.000958312 ----------------- Step 140000 ----- CPU = 467.9989 (sec) ---------------- -TotEng = -3364.9213 KinEng = 648.7265 Temp = 299.4967 -PotEng = -4013.6477 E_bond = 0.3620 E_angle = 2.6979 -E_dihed = 0.5444 E_impro = 0.0000 E_vdwl = 739.2572 -E_coul = 14769.5534 E_long = -19526.0625 Press = -252.2934 -Volume = 10997.4831 -SHAKE stats (type/ave/delta) on step 145000 - 2 1.09006 5.96657e-07 - 4 0.945048 0 - 5 1.00005 6.02951e-06 - 6 109.47 0.000429489 ----------------- Step 145000 ----- CPU = 483.0157 (sec) ---------------- -TotEng = -3365.5437 KinEng = 661.4806 Temp = 305.3849 -PotEng = -4027.0243 E_bond = 0.6786 E_angle = 4.6813 -E_dihed = 0.8623 E_impro = 0.0000 E_vdwl = 735.2598 -E_coul = 14754.1356 E_long = -19522.6420 Press = -541.5935 -Volume = 10916.5169 -SHAKE stats (type/ave/delta) on step 150000 - 2 1.09 7.83363e-07 - 4 0.945001 0 - 5 1 4.78698e-06 - 6 109.47 0.000545209 ----------------- Step 150000 ----- CPU = 497.8270 (sec) ---------------- -TotEng = -3415.3814 KinEng = 613.1928 Temp = 283.0920 -PotEng = -4028.5743 E_bond = 2.0730 E_angle = 3.2339 -E_dihed = 0.4301 E_impro = 0.0000 E_vdwl = 814.4732 -E_coul = 14674.4143 E_long = -19523.1987 Press = 808.0729 -Volume = 10882.0543 -SHAKE stats (type/ave/delta) on step 155000 - 2 1.09016 3.60794e-07 - 4 0.945138 0 - 5 1.00015 5.35977e-06 - 6 109.47 0.000449663 ----------------- Step 155000 ----- CPU = 514.3549 (sec) ---------------- -TotEng = -3346.2343 KinEng = 671.4228 Temp = 309.9749 -PotEng = -4017.6571 E_bond = 0.0298 E_angle = 5.5357 -E_dihed = 0.1224 E_impro = 0.0000 E_vdwl = 727.7866 -E_coul = 14773.8575 E_long = -19524.9890 Press = -651.4365 -Volume = 10902.9896 -SHAKE stats (type/ave/delta) on step 160000 - 2 1.08998 6.01418e-07 - 4 0.944985 0 - 5 0.999985 5.57758e-06 - 6 109.47 0.00042736 ----------------- Step 160000 ----- CPU = 530.8426 (sec) ---------------- -TotEng = -3376.3753 KinEng = 637.9877 Temp = 294.5390 -PotEng = -4014.3630 E_bond = 0.3724 E_angle = 8.3989 -E_dihed = 1.1536 E_impro = 0.0000 E_vdwl = 724.6899 -E_coul = 14775.1960 E_long = -19524.1738 Press = -516.4419 -Volume = 10889.0617 -SHAKE stats (type/ave/delta) on step 165000 - 2 1.08994 1.19356e-07 - 4 0.944949 0 - 5 0.999947 4.49257e-06 - 6 109.47 0.00038044 ----------------- Step 165000 ----- CPU = 547.4904 (sec) ---------------- -TotEng = -3411.1410 KinEng = 632.8141 Temp = 292.1505 -PotEng = -4043.9552 E_bond = 0.3048 E_angle = 3.5217 -E_dihed = 0.8447 E_impro = 0.0000 E_vdwl = 770.1639 -E_coul = 14706.4910 E_long = -19525.2813 Press = 149.5374 -Volume = 10862.5855 -SHAKE stats (type/ave/delta) on step 170000 - 2 1.09008 2.21785e-06 - 4 0.945074 0 - 5 1.00008 1.13031e-05 - 6 109.47 0.000778063 ----------------- Step 170000 ----- CPU = 564.0379 (sec) ---------------- -TotEng = -3385.8519 KinEng = 659.8733 Temp = 304.6429 -PotEng = -4045.7252 E_bond = 0.1309 E_angle = 6.1756 -E_dihed = 0.7919 E_impro = 0.0000 E_vdwl = 767.9813 -E_coul = 14704.6129 E_long = -19525.4177 Press = -282.5035 -Volume = 10874.5678 -SHAKE stats (type/ave/delta) on step 175000 - 2 1.09019 6.80958e-07 - 4 0.945165 0 - 5 1.00018 4.69781e-06 - 6 109.47 0.000375355 ----------------- Step 175000 ----- CPU = 580.5793 (sec) ---------------- -TotEng = -3387.9184 KinEng = 639.3612 Temp = 295.1731 -PotEng = -4027.2796 E_bond = 0.4691 E_angle = 2.7061 -E_dihed = 1.5753 E_impro = 0.0000 E_vdwl = 696.5346 -E_coul = 14799.8069 E_long = -19528.3716 Press = -1273.6869 -Volume = 10890.7722 -SHAKE stats (type/ave/delta) on step 180000 - 2 1.08999 1.89007e-06 - 4 0.944987 0 - 5 0.999987 5.47675e-06 - 6 109.47 0.000559091 ----------------- Step 180000 ----- CPU = 596.9762 (sec) ---------------- -TotEng = -3387.4223 KinEng = 659.0283 Temp = 304.2528 -PotEng = -4046.4506 E_bond = 1.4434 E_angle = 4.6045 -E_dihed = 0.5222 E_impro = 0.0000 E_vdwl = 817.9597 -E_coul = 14654.9515 E_long = -19525.9320 Press = 715.1634 -Volume = 11144.2260 -SHAKE stats (type/ave/delta) on step 185000 - 2 1.09008 2.58348e-07 - 4 0.945071 0 - 5 1.00008 4.66585e-06 - 6 109.47 0.00038159 ----------------- Step 185000 ----- CPU = 614.1969 (sec) ---------------- -TotEng = -3343.3714 KinEng = 669.2349 Temp = 308.9648 -PotEng = -4012.6063 E_bond = 0.4491 E_angle = 4.6119 -E_dihed = 2.4968 E_impro = 0.0000 E_vdwl = 728.5417 -E_coul = 14776.1753 E_long = -19524.8811 Press = -944.5213 -Volume = 11091.5625 -SHAKE stats (type/ave/delta) on step 190000 - 2 1.09014 4.92187e-06 - 4 0.945117 0 - 5 1.00013 1.69937e-05 - 6 109.47 0.00129787 ----------------- Step 190000 ----- CPU = 631.0513 (sec) ---------------- -TotEng = -3418.1004 KinEng = 640.5050 Temp = 295.7011 -PotEng = -4058.6054 E_bond = 1.9747 E_angle = 5.2787 -E_dihed = 1.0886 E_impro = 0.0000 E_vdwl = 692.5740 -E_coul = 14766.0096 E_long = -19525.5309 Press = -2259.5119 -Volume = 11123.6185 -SHAKE stats (type/ave/delta) on step 195000 - 2 1.08996 4.94662e-07 - 4 0.944961 0 - 5 0.99996 5.46467e-06 - 6 109.47 0.000512858 ----------------- Step 195000 ----- CPU = 647.4498 (sec) ---------------- -TotEng = -3381.7180 KinEng = 647.3752 Temp = 298.8729 -PotEng = -4029.0932 E_bond = 0.1453 E_angle = 4.5228 -E_dihed = 0.4590 E_impro = 0.0000 E_vdwl = 757.1158 -E_coul = 14733.7510 E_long = -19525.0871 Press = -41.8133 -Volume = 10815.0035 -SHAKE stats (type/ave/delta) on step 200000 - 2 1.09 1.92738e-06 - 4 0.944999 0 - 5 0.999999 6.84697e-06 - 6 109.47 0.000516176 ----------------- Step 200000 ----- CPU = 663.9262 (sec) ---------------- -TotEng = -3391.5815 KinEng = 618.4409 Temp = 285.5148 -PotEng = -4010.0224 E_bond = 0.3707 E_angle = 0.7553 -E_dihed = 1.4872 E_impro = 0.0000 E_vdwl = 783.7806 -E_coul = 14725.9165 E_long = -19522.3326 Press = 527.6437 -Volume = 10851.6136 -SHAKE stats (type/ave/delta) on step 205000 - 2 1.08999 4.43438e-06 - 4 0.94499 0 - 5 0.999992 1.57719e-05 - 6 109.47 0.00146344 ----------------- Step 205000 ----- CPU = 680.2713 (sec) ---------------- -TotEng = -3412.3284 KinEng = 639.4138 Temp = 295.1974 -PotEng = -4051.7423 E_bond = 1.5143 E_angle = 5.0137 -E_dihed = 0.0306 E_impro = 0.0000 E_vdwl = 781.7054 -E_coul = 14684.1887 E_long = -19524.1950 Press = 333.4357 -Volume = 10879.0980 -SHAKE stats (type/ave/delta) on step 210000 - 2 1.09004 1.14034e-06 - 4 0.945035 0 - 5 1.00004 6.43958e-06 - 6 109.47 0.000619495 ----------------- Step 210000 ----- CPU = 696.8678 (sec) ---------------- -TotEng = -3445.7569 KinEng = 640.6677 Temp = 295.7762 -PotEng = -4086.4245 E_bond = 1.4060 E_angle = 2.1502 -E_dihed = 0.1560 E_impro = 0.0000 E_vdwl = 756.8587 -E_coul = 14679.1195 E_long = -19526.1149 Press = -791.3468 -Volume = 10952.0287 -SHAKE stats (type/ave/delta) on step 215000 - 2 1.09006 5.4799e-07 - 4 0.945048 0 - 5 1.00005 4.73391e-06 - 6 109.47 0.000367041 ----------------- Step 215000 ----- CPU = 713.6258 (sec) ---------------- -TotEng = -3381.1474 KinEng = 648.3681 Temp = 299.3313 -PotEng = -4029.5154 E_bond = 0.4454 E_angle = 5.1205 -E_dihed = 1.2318 E_impro = 0.0000 E_vdwl = 775.2026 -E_coul = 14710.4723 E_long = -19521.9881 Press = 293.3635 -Volume = 10747.0883 -SHAKE stats (type/ave/delta) on step 220000 - 2 1.08993 2.12549e-06 - 4 0.944936 0 - 5 0.999933 8.52617e-06 - 6 109.47 0.000785741 ----------------- Step 220000 ----- CPU = 730.4069 (sec) ---------------- -TotEng = -3414.6155 KinEng = 656.0599 Temp = 302.8823 -PotEng = -4070.6754 E_bond = 0.9604 E_angle = 2.6958 -E_dihed = 0.1011 E_impro = 0.0000 E_vdwl = 764.3836 -E_coul = 14686.1659 E_long = -19524.9821 Press = -417.5253 -Volume = 11057.5792 -SHAKE stats (type/ave/delta) on step 225000 - 2 1.08991 8.04685e-07 - 4 0.944922 0 - 5 0.999918 3.86893e-06 - 6 109.47 0.000359961 ----------------- Step 225000 ----- CPU = 747.2590 (sec) ---------------- -TotEng = -3364.4019 KinEng = 663.4384 Temp = 306.2888 -PotEng = -4027.8404 E_bond = 0.2925 E_angle = 4.2869 -E_dihed = 0.1872 E_impro = 0.0000 E_vdwl = 717.7454 -E_coul = 14777.0383 E_long = -19527.3907 Press = -685.0149 -Volume = 10749.0914 -SHAKE stats (type/ave/delta) on step 230000 - 2 1.08992 3.53057e-06 - 4 0.944927 0 - 5 0.999923 5.36183e-06 - 6 109.47 0.000490728 ----------------- Step 230000 ----- CPU = 764.0707 (sec) ---------------- -TotEng = -3307.9253 KinEng = 658.6842 Temp = 304.0939 -PotEng = -3966.6094 E_bond = 2.4813 E_angle = 1.3427 -E_dihed = 1.0218 E_impro = 0.0000 E_vdwl = 754.6200 -E_coul = 14799.5218 E_long = -19525.5969 Press = 360.7127 -Volume = 10986.8590 -SHAKE stats (type/ave/delta) on step 235000 - 2 1.0901 5.05331e-06 - 4 0.945081 0 - 5 1.00009 1.11278e-05 - 6 109.47 0.0013406 ----------------- Step 235000 ----- CPU = 781.1597 (sec) ---------------- -TotEng = -3424.5721 KinEng = 638.8470 Temp = 294.9357 -PotEng = -4063.4191 E_bond = 0.0355 E_angle = 4.2678 -E_dihed = 0.3486 E_impro = 0.0000 E_vdwl = 803.3262 -E_coul = 14652.5529 E_long = -19523.9501 Press = 228.1055 -Volume = 11151.6366 -SHAKE stats (type/ave/delta) on step 240000 - 2 1.09004 1.48148e-07 - 4 0.945036 0 - 5 1.00004 4.09243e-06 - 6 109.47 0.000364929 ----------------- Step 240000 ----- CPU = 798.3970 (sec) ---------------- -TotEng = -3436.0121 KinEng = 658.5543 Temp = 304.0339 -PotEng = -4094.5664 E_bond = 1.3969 E_angle = 1.6665 -E_dihed = 0.1834 E_impro = 0.0000 E_vdwl = 798.6813 -E_coul = 14629.0830 E_long = -19525.5775 Press = 462.3198 -Volume = 10740.0757 -SHAKE stats (type/ave/delta) on step 245000 - 2 1.09007 2.50242e-06 - 4 0.945064 0 - 5 1.00007 6.38826e-06 - 6 109.47 0.000565324 ----------------- Step 245000 ----- CPU = 815.4703 (sec) ---------------- -TotEng = -3359.1550 KinEng = 647.1078 Temp = 298.7494 -PotEng = -4006.2629 E_bond = 2.7635 E_angle = 3.7299 -E_dihed = 1.0755 E_impro = 0.0000 E_vdwl = 810.5736 -E_coul = 14699.3866 E_long = -19523.7921 Press = 991.6740 -Volume = 11074.0642 -SHAKE stats (type/ave/delta) on step 250000 - 2 1.08988 5.24732e-07 - 4 0.944892 0 - 5 0.999887 4.85837e-06 - 6 109.47 0.000480311 ----------------- Step 250000 ----- CPU = 832.4761 (sec) ---------------- -TotEng = -3436.3868 KinEng = 638.4127 Temp = 294.7352 -PotEng = -4074.7995 E_bond = 0.5978 E_angle = 3.4949 -E_dihed = 0.4266 E_impro = 0.0000 E_vdwl = 786.0349 -E_coul = 14659.6795 E_long = -19525.0332 Press = -176.7309 -Volume = 10898.9780 -SHAKE stats (type/ave/delta) on step 255000 - 2 1.09002 2.42748e-06 - 4 0.945016 0 - 5 1.00002 1.23731e-05 - 6 109.47 0.00104868 ----------------- Step 255000 ----- CPU = 848.2317 (sec) ---------------- -TotEng = -3389.6377 KinEng = 638.0668 Temp = 294.5755 -PotEng = -4027.7045 E_bond = 0.1888 E_angle = 3.6900 -E_dihed = 0.3333 E_impro = 0.0000 E_vdwl = 780.1556 -E_coul = 14712.3687 E_long = -19524.4409 Press = 356.4881 -Volume = 10886.4216 -SHAKE stats (type/ave/delta) on step 260000 - 2 1.08993 8.70408e-07 - 4 0.944942 0 - 5 0.999939 6.09646e-06 - 6 109.47 0.000577888 ----------------- Step 260000 ----- CPU = 864.6608 (sec) ---------------- -TotEng = -3335.3106 KinEng = 643.4979 Temp = 297.0828 -PotEng = -3978.8084 E_bond = 0.5529 E_angle = 2.9941 -E_dihed = 1.0749 E_impro = 0.0000 E_vdwl = 743.9535 -E_coul = 14796.8598 E_long = -19524.2436 Press = -145.7478 -Volume = 11126.1377 -SHAKE stats (type/ave/delta) on step 265000 - 2 1.08996 4.23123e-06 - 4 0.944962 0 - 5 0.999961 7.18721e-06 - 6 109.47 0.000602108 ----------------- Step 265000 ----- CPU = 880.4656 (sec) ---------------- -TotEng = -3360.1289 KinEng = 665.0772 Temp = 307.0454 -PotEng = -4025.2061 E_bond = 0.0256 E_angle = 6.9487 -E_dihed = 1.2772 E_impro = 0.0000 E_vdwl = 756.0303 -E_coul = 14735.7374 E_long = -19525.2253 Press = 207.1733 -Volume = 10698.3774 -SHAKE stats (type/ave/delta) on step 270000 - 2 1.08996 9.33775e-07 - 4 0.944964 0 - 5 0.999963 5.86792e-06 - 6 109.47 0.000542276 ----------------- Step 270000 ----- CPU = 896.1987 (sec) ---------------- -TotEng = -3389.6148 KinEng = 650.0483 Temp = 300.1070 -PotEng = -4039.6631 E_bond = 1.6729 E_angle = 3.4571 -E_dihed = 0.3670 E_impro = 0.0000 E_vdwl = 767.2635 -E_coul = 14716.0307 E_long = -19528.4542 Press = 78.7211 -Volume = 10831.2530 -SHAKE stats (type/ave/delta) on step 275000 - 2 1.08998 1.21502e-06 - 4 0.94498 0 - 5 0.99998 5.43225e-06 - 6 109.47 0.000488216 ----------------- Step 275000 ----- CPU = 911.9800 (sec) ---------------- -TotEng = -3394.0824 KinEng = 616.5305 Temp = 284.6328 -PotEng = -4010.6129 E_bond = 2.0514 E_angle = 5.0389 -E_dihed = 1.0448 E_impro = 0.0000 E_vdwl = 821.2440 -E_coul = 14684.5381 E_long = -19524.5301 Press = 1093.5920 -Volume = 10821.5582 -SHAKE stats (type/ave/delta) on step 280000 - 2 1.09007 3.5088e-06 - 4 0.945062 0 - 5 1.00007 1.01647e-05 - 6 109.47 0.0010647 ----------------- Step 280000 ----- CPU = 929.1295 (sec) ---------------- -TotEng = -3375.2678 KinEng = 653.1684 Temp = 301.5474 -PotEng = -4028.4362 E_bond = 2.7524 E_angle = 2.6301 -E_dihed = 0.1490 E_impro = 0.0000 E_vdwl = 775.7157 -E_coul = 14713.3870 E_long = -19523.0705 Press = 342.7850 -Volume = 10929.6561 -SHAKE stats (type/ave/delta) on step 285000 - 2 1.09001 3.75429e-07 - 4 0.945011 0 - 5 1.00001 4.50484e-06 - 6 109.47 0.000396044 ----------------- Step 285000 ----- CPU = 946.2771 (sec) ---------------- -TotEng = -3408.8098 KinEng = 661.1397 Temp = 305.2275 -PotEng = -4069.9495 E_bond = 0.9963 E_angle = 4.2031 -E_dihed = 0.2632 E_impro = 0.0000 E_vdwl = 799.4136 -E_coul = 14649.1413 E_long = -19523.9671 Press = 655.1483 -Volume = 10766.6125 -SHAKE stats (type/ave/delta) on step 290000 - 2 1.08998 6.60152e-07 - 4 0.944986 0 - 5 0.999986 6.494e-06 - 6 109.47 0.000476754 ----------------- Step 290000 ----- CPU = 963.6583 (sec) ---------------- -TotEng = -3410.9642 KinEng = 651.2527 Temp = 300.6630 -PotEng = -4062.2170 E_bond = 0.8963 E_angle = 2.8522 -E_dihed = 0.1487 E_impro = 0.0000 E_vdwl = 854.7344 -E_coul = 14604.3700 E_long = -19525.2185 Press = 1500.3793 -Volume = 10844.0352 -SHAKE stats (type/ave/delta) on step 295000 - 2 1.09012 1.54783e-06 - 4 0.945103 0 - 5 1.00011 7.97141e-06 - 6 109.47 0.000742281 ----------------- Step 295000 ----- CPU = 980.5770 (sec) ---------------- -TotEng = -3420.8532 KinEng = 628.5194 Temp = 290.1678 -PotEng = -4049.3726 E_bond = 1.6446 E_angle = 6.2436 -E_dihed = 1.1014 E_impro = 0.0000 E_vdwl = 750.8954 -E_coul = 14715.8641 E_long = -19525.1217 Press = -715.5355 -Volume = 10959.0091 -SHAKE stats (type/ave/delta) on step 300000 - 2 1.09014 8.28925e-07 - 4 0.945117 0 - 5 1.00013 6.23536e-06 - 6 109.47 0.000594452 ----------------- Step 300000 ----- CPU = 997.9290 (sec) ---------------- -TotEng = -3458.5060 KinEng = 647.3965 Temp = 298.8827 -PotEng = -4105.9025 E_bond = 0.1001 E_angle = 3.1087 -E_dihed = 0.1089 E_impro = 0.0000 E_vdwl = 798.7935 -E_coul = 14616.1185 E_long = -19524.1321 Press = 258.9949 -Volume = 10681.2971 -SHAKE stats (type/ave/delta) on step 305000 - 2 1.09002 1.4037e-06 - 4 0.945019 0 - 5 1.00002 9.31735e-06 - 6 109.47 0.000874676 ----------------- Step 305000 ----- CPU = 1014.9763 (sec) ---------------- -TotEng = -3315.8742 KinEng = 668.6112 Temp = 308.6769 -PotEng = -3984.4854 E_bond = 1.0857 E_angle = 2.0002 -E_dihed = 0.8378 E_impro = 0.0000 E_vdwl = 742.0435 -E_coul = 14789.9785 E_long = -19520.4311 Press = 201.0702 -Volume = 10840.8021 -SHAKE stats (type/ave/delta) on step 310000 - 2 1.08989 1.97669e-06 - 4 0.944905 0 - 5 0.9999 8.37803e-06 - 6 109.47 0.000627545 ----------------- Step 310000 ----- CPU = 1031.9256 (sec) ---------------- -TotEng = -3372.3630 KinEng = 638.1082 Temp = 294.5946 -PotEng = -4010.4712 E_bond = 0.0826 E_angle = 3.0292 -E_dihed = 1.1963 E_impro = 0.0000 E_vdwl = 762.8949 -E_coul = 14747.2604 E_long = -19524.9346 Press = 212.2050 -Volume = 10853.4020 -SHAKE stats (type/ave/delta) on step 315000 - 2 1.08996 7.65503e-07 - 4 0.944964 0 - 5 0.999963 3.64463e-06 - 6 109.47 0.000396119 ----------------- Step 315000 ----- CPU = 1049.1560 (sec) ---------------- -TotEng = -3385.7391 KinEng = 661.5980 Temp = 305.4391 -PotEng = -4047.3371 E_bond = 0.2537 E_angle = 3.4515 -E_dihed = 0.9821 E_impro = 0.0000 E_vdwl = 753.9224 -E_coul = 14720.0717 E_long = -19526.0184 Press = -440.2506 -Volume = 10895.6213 -SHAKE stats (type/ave/delta) on step 320000 - 2 1.09008 7.50694e-07 - 4 0.94507 0 - 5 1.00008 6.73489e-06 - 6 109.47 0.000525186 ----------------- Step 320000 ----- CPU = 1066.2678 (sec) ---------------- -TotEng = -3401.0514 KinEng = 660.4270 Temp = 304.8985 -PotEng = -4061.4784 E_bond = 0.8991 E_angle = 3.7158 -E_dihed = 0.2499 E_impro = 0.0000 E_vdwl = 818.4545 -E_coul = 14640.7445 E_long = -19525.5421 Press = 663.0706 -Volume = 11007.5899 -SHAKE stats (type/ave/delta) on step 325000 - 2 1.09008 5.53606e-07 - 4 0.945072 0 - 5 1.00008 5.40471e-06 - 6 109.47 0.000468089 ----------------- Step 325000 ----- CPU = 1083.5127 (sec) ---------------- -TotEng = -3374.9945 KinEng = 614.0168 Temp = 283.4723 -PotEng = -3989.0112 E_bond = 0.0395 E_angle = 7.4693 -E_dihed = 0.5965 E_impro = 0.0000 E_vdwl = 781.6853 -E_coul = 14746.9011 E_long = -19525.7029 Press = 165.3373 -Volume = 11108.8193 -SHAKE stats (type/ave/delta) on step 330000 - 2 1.09003 1.91812e-07 - 4 0.945029 0 - 5 1.00003 4.84014e-06 - 6 109.47 0.000340902 ----------------- Step 330000 ----- CPU = 1100.4132 (sec) ---------------- -TotEng = -3394.2631 KinEng = 660.7362 Temp = 305.0412 -PotEng = -4054.9992 E_bond = 0.1397 E_angle = 5.6122 -E_dihed = 1.3431 E_impro = 0.0000 E_vdwl = 759.8662 -E_coul = 14704.7107 E_long = -19526.6711 Press = 101.3962 -Volume = 10695.6199 -SHAKE stats (type/ave/delta) on step 335000 - 2 1.0899 1.52466e-06 - 4 0.944909 0 - 5 0.999905 4.3372e-06 - 6 109.47 0.000531076 ----------------- Step 335000 ----- CPU = 1117.6929 (sec) ---------------- -TotEng = -3350.3404 KinEng = 657.0600 Temp = 303.3440 -PotEng = -4007.4004 E_bond = 0.2534 E_angle = 1.1779 -E_dihed = 3.7944 E_impro = 0.0000 E_vdwl = 797.0058 -E_coul = 14715.0371 E_long = -19524.6690 Press = 566.8058 -Volume = 11139.1792 -SHAKE stats (type/ave/delta) on step 340000 - 2 1.08998 2.3296e-06 - 4 0.944986 0 - 5 0.999986 6.5766e-06 - 6 109.47 0.000672176 ----------------- Step 340000 ----- CPU = 1134.6456 (sec) ---------------- -TotEng = -3396.1034 KinEng = 656.5946 Temp = 303.1292 -PotEng = -4052.6980 E_bond = 2.2197 E_angle = 2.7377 -E_dihed = 0.5413 E_impro = 0.0000 E_vdwl = 789.9139 -E_coul = 14675.4450 E_long = -19523.5555 Press = 575.4243 -Volume = 10905.0795 -SHAKE stats (type/ave/delta) on step 345000 - 2 1.09001 3.91209e-07 - 4 0.945005 0 - 5 1.00001 5.23309e-06 - 6 109.47 0.000541478 ----------------- Step 345000 ----- CPU = 1151.5297 (sec) ---------------- -TotEng = -3389.2901 KinEng = 653.8130 Temp = 301.8450 -PotEng = -4043.1032 E_bond = 1.3153 E_angle = 2.8867 -E_dihed = 0.1857 E_impro = 0.0000 E_vdwl = 830.5153 -E_coul = 14647.5254 E_long = -19525.5315 Press = 1340.6856 -Volume = 10859.8099 -SHAKE stats (type/ave/delta) on step 350000 - 2 1.08999 4.12366e-06 - 4 0.944987 0 - 5 0.999987 1.33567e-05 - 6 109.47 0.00180333 ----------------- Step 350000 ----- CPU = 1168.7460 (sec) ---------------- -TotEng = -3358.0203 KinEng = 638.0409 Temp = 294.5635 -PotEng = -3996.0612 E_bond = 0.2005 E_angle = 3.7662 -E_dihed = 1.6394 E_impro = 0.0000 E_vdwl = 794.1154 -E_coul = 14728.4209 E_long = -19524.2035 Press = 862.3975 -Volume = 10861.4145 -SHAKE stats (type/ave/delta) on step 355000 - 2 1.08985 4.97865e-06 - 4 0.944873 0 - 5 0.999867 8.55247e-06 - 6 109.47 0.000812995 ----------------- Step 355000 ----- CPU = 1186.1076 (sec) ---------------- -TotEng = -3400.7895 KinEng = 645.2788 Temp = 297.9051 -PotEng = -4046.0683 E_bond = 1.7732 E_angle = 2.8910 -E_dihed = 0.3361 E_impro = 0.0000 E_vdwl = 815.8316 -E_coul = 14655.4790 E_long = -19522.3793 Press = 508.0470 -Volume = 11002.0132 -SHAKE stats (type/ave/delta) on step 360000 - 2 1.09003 1.2677e-06 - 4 0.945027 0 - 5 1.00003 3.54576e-06 - 6 109.47 0.000381191 ----------------- Step 360000 ----- CPU = 1203.1141 (sec) ---------------- -TotEng = -3364.7046 KinEng = 644.4080 Temp = 297.5030 -PotEng = -4009.1126 E_bond = 0.1562 E_angle = 5.6545 -E_dihed = 0.3922 E_impro = 0.0000 E_vdwl = 751.0579 -E_coul = 14758.1044 E_long = -19524.4777 Press = -66.1039 -Volume = 10890.6232 -SHAKE stats (type/ave/delta) on step 365000 - 2 1.09011 1.53932e-06 - 4 0.945093 0 - 5 1.0001 6.53976e-06 - 6 109.47 0.000620583 ----------------- Step 365000 ----- CPU = 1220.0385 (sec) ---------------- -TotEng = -3374.1005 KinEng = 665.6413 Temp = 307.3058 -PotEng = -4039.7418 E_bond = 2.4683 E_angle = 5.9103 -E_dihed = 0.2360 E_impro = 0.0000 E_vdwl = 840.2634 -E_coul = 14633.9733 E_long = -19522.5930 Press = 1058.5462 -Volume = 11054.9992 -SHAKE stats (type/ave/delta) on step 370000 - 2 1.09001 7.85954e-07 - 4 0.945007 0 - 5 1.00001 5.65626e-06 - 6 109.47 0.000720764 ----------------- Step 370000 ----- CPU = 1237.2228 (sec) ---------------- -TotEng = -3457.9433 KinEng = 614.3117 Temp = 283.6085 -PotEng = -4072.2550 E_bond = 0.6714 E_angle = 3.7390 -E_dihed = 0.7909 E_impro = 0.0000 E_vdwl = 776.7063 -E_coul = 14664.8205 E_long = -19518.9831 Press = -569.0736 -Volume = 10973.8529 -SHAKE stats (type/ave/delta) on step 375000 - 2 1.08995 6.35202e-07 - 4 0.944956 0 - 5 0.999955 4.83314e-06 - 6 109.47 0.000489793 ----------------- Step 375000 ----- CPU = 1254.3207 (sec) ---------------- -TotEng = -3400.9387 KinEng = 666.8594 Temp = 307.8681 -PotEng = -4067.7981 E_bond = 0.4734 E_angle = 3.8153 -E_dihed = 3.1182 E_impro = 0.0000 E_vdwl = 847.7864 -E_coul = 14603.8701 E_long = -19526.8614 Press = 1021.3188 -Volume = 11120.4803 -SHAKE stats (type/ave/delta) on step 380000 - 2 1.08992 1.19737e-06 - 4 0.944931 0 - 5 0.999928 4.35719e-06 - 6 109.47 0.000543346 ----------------- Step 380000 ----- CPU = 1270.2068 (sec) ---------------- -TotEng = -3396.1025 KinEng = 654.0505 Temp = 301.9547 -PotEng = -4050.1530 E_bond = 0.4436 E_angle = 4.1508 -E_dihed = 0.9697 E_impro = 0.0000 E_vdwl = 813.5728 -E_coul = 14653.3188 E_long = -19522.6087 Press = 782.4612 -Volume = 10867.8760 -SHAKE stats (type/ave/delta) on step 385000 - 2 1.08998 3.76999e-07 - 4 0.944982 0 - 5 0.999981 4.78201e-06 - 6 109.47 0.00042623 ----------------- Step 385000 ----- CPU = 1286.2846 (sec) ---------------- -TotEng = -3385.3844 KinEng = 658.0257 Temp = 303.7899 -PotEng = -4043.4101 E_bond = 0.4190 E_angle = 3.2068 -E_dihed = 0.6781 E_impro = 0.0000 E_vdwl = 741.1491 -E_coul = 14735.7197 E_long = -19524.5827 Press = -674.6062 -Volume = 11007.1962 -SHAKE stats (type/ave/delta) on step 390000 - 2 1.08997 3.1716e-07 - 4 0.944972 0 - 5 0.999971 3.89273e-06 - 6 109.47 0.000455018 ----------------- Step 390000 ----- CPU = 1301.6383 (sec) ---------------- -TotEng = -3337.9827 KinEng = 669.7354 Temp = 309.1959 -PotEng = -4007.7181 E_bond = 4.5357 E_angle = 2.5775 -E_dihed = 0.2029 E_impro = 0.0000 E_vdwl = 707.8490 -E_coul = 14799.8807 E_long = -19522.7640 Press = -1691.5155 -Volume = 11368.8605 -SHAKE stats (type/ave/delta) on step 395000 - 2 1.08989 5.77479e-07 - 4 0.944907 0 - 5 0.9999 5.45326e-06 - 6 109.47 0.000480698 ----------------- Step 395000 ----- CPU = 1316.8964 (sec) ---------------- -TotEng = -3381.0268 KinEng = 644.5147 Temp = 297.5523 -PotEng = -4025.5415 E_bond = 1.0958 E_angle = 2.1326 -E_dihed = 1.2384 E_impro = 0.0000 E_vdwl = 753.4816 -E_coul = 14740.7629 E_long = -19524.2528 Press = 170.9164 -Volume = 10751.2667 -SHAKE stats (type/ave/delta) on step 400000 - 2 1.08991 1.80739e-06 - 4 0.944919 0 - 5 0.999915 7.62658e-06 - 6 109.47 0.0006159 ----------------- Step 400000 ----- CPU = 1332.3294 (sec) ---------------- -TotEng = -3341.4244 KinEng = 659.8895 Temp = 304.6503 -PotEng = -4001.3139 E_bond = 0.6876 E_angle = 5.2884 -E_dihed = 0.0939 E_impro = 0.0000 E_vdwl = 714.5154 -E_coul = 14799.4326 E_long = -19521.3318 Press = -1046.0972 -Volume = 11015.2172 -SHAKE stats (type/ave/delta) on step 405000 - 2 1.09006 1.60026e-06 - 4 0.945052 0 - 5 1.00006 4.76107e-06 - 6 109.47 0.000425771 ----------------- Step 405000 ----- CPU = 1349.4700 (sec) ---------------- -TotEng = -3287.0280 KinEng = 653.4161 Temp = 301.6618 -PotEng = -3940.4442 E_bond = 0.5876 E_angle = 3.7802 -E_dihed = 0.0252 E_impro = 0.0000 E_vdwl = 730.2816 -E_coul = 14845.9596 E_long = -19521.0785 Press = -233.2719 -Volume = 11041.7228 -SHAKE stats (type/ave/delta) on step 410000 - 2 1.08992 2.24393e-06 - 4 0.944929 0 - 5 0.999925 7.79285e-06 - 6 109.47 0.000542957 ----------------- Step 410000 ----- CPU = 1366.2587 (sec) ---------------- -TotEng = -3343.8564 KinEng = 680.5934 Temp = 314.2087 -PotEng = -4024.4497 E_bond = 0.1067 E_angle = 2.0996 -E_dihed = 0.1673 E_impro = 0.0000 E_vdwl = 826.7883 -E_coul = 14667.2260 E_long = -19520.8377 Press = 1385.0894 -Volume = 10817.6505 -SHAKE stats (type/ave/delta) on step 415000 - 2 1.08999 5.23042e-07 - 4 0.94499 0 - 5 0.99999 5.34202e-06 - 6 109.47 0.00042026 ----------------- Step 415000 ----- CPU = 1383.6048 (sec) ---------------- -TotEng = -3371.1595 KinEng = 666.0480 Temp = 307.4935 -PotEng = -4037.2075 E_bond = 1.0189 E_angle = 2.9733 -E_dihed = 0.3542 E_impro = 0.0000 E_vdwl = 803.3436 -E_coul = 14680.6231 E_long = -19525.5207 Press = 609.0351 -Volume = 10964.4967 -SHAKE stats (type/ave/delta) on step 420000 - 2 1.08995 6.06822e-07 - 4 0.944957 0 - 5 0.999956 5.60492e-06 - 6 109.47 0.000499585 ----------------- Step 420000 ----- CPU = 1400.8997 (sec) ---------------- -TotEng = -3342.6701 KinEng = 662.1957 Temp = 305.7150 -PotEng = -4004.8657 E_bond = 1.6467 E_angle = 2.5987 -E_dihed = 1.1463 E_impro = 0.0000 E_vdwl = 770.1435 -E_coul = 14743.0877 E_long = -19523.4886 Press = 662.7588 -Volume = 10813.6058 -SHAKE stats (type/ave/delta) on step 425000 - 2 1.09001 1.06731e-06 - 4 0.945006 6.66134e-16 - 5 1.00001 5.73519e-06 - 6 109.47 0.000436467 ----------------- Step 425000 ----- CPU = 1418.1609 (sec) ---------------- -TotEng = -3390.2382 KinEng = 622.1198 Temp = 287.2133 -PotEng = -4012.3580 E_bond = 0.2718 E_angle = 3.5510 -E_dihed = 0.1512 E_impro = 0.0000 E_vdwl = 741.6027 -E_coul = 14765.9406 E_long = -19523.8753 Press = -397.8047 -Volume = 10895.9889 -SHAKE stats (type/ave/delta) on step 430000 - 2 1.08991 5.78176e-07 - 4 0.944923 0 - 5 0.999919 4.33668e-06 - 6 109.47 0.000456808 ----------------- Step 430000 ----- CPU = 1435.2264 (sec) ---------------- -TotEng = -3393.3257 KinEng = 623.1686 Temp = 287.6974 -PotEng = -4016.4943 E_bond = 0.0060 E_angle = 4.2521 -E_dihed = 1.0972 E_impro = 0.0000 E_vdwl = 754.9174 -E_coul = 14746.1825 E_long = -19522.9496 Press = -51.1085 -Volume = 10880.4527 -SHAKE stats (type/ave/delta) on step 435000 - 2 1.08999 9.29352e-07 - 4 0.944989 0 - 5 0.99999 4.32397e-06 - 6 109.47 0.000454042 ----------------- Step 435000 ----- CPU = 1452.2772 (sec) ---------------- -TotEng = -3347.3481 KinEng = 652.1489 Temp = 301.0767 -PotEng = -3999.4969 E_bond = 1.0698 E_angle = 3.3082 -E_dihed = 1.1117 E_impro = 0.0000 E_vdwl = 781.8085 -E_coul = 14737.4645 E_long = -19524.2597 Press = 545.6903 -Volume = 10808.3791 -SHAKE stats (type/ave/delta) on step 440000 - 2 1.08999 9.15212e-07 - 4 0.944993 0 - 5 0.999994 8.61666e-06 - 6 109.47 0.000549382 ----------------- Step 440000 ----- CPU = 1469.0591 (sec) ---------------- -TotEng = -3370.0299 KinEng = 650.4285 Temp = 300.2825 -PotEng = -4020.4584 E_bond = 1.1808 E_angle = 3.9673 -E_dihed = 2.7690 E_impro = 0.0000 E_vdwl = 753.1585 -E_coul = 14740.6407 E_long = -19522.1747 Press = -175.5310 -Volume = 10997.6450 -SHAKE stats (type/ave/delta) on step 445000 - 2 1.0899 4.92689e-08 - 4 0.944912 0 - 5 0.999907 4.42843e-06 - 6 109.47 0.000350105 ----------------- Step 445000 ----- CPU = 1486.3177 (sec) ---------------- -TotEng = -3431.4568 KinEng = 637.3101 Temp = 294.2262 -PotEng = -4068.7670 E_bond = 0.5773 E_angle = 4.6647 -E_dihed = 0.5318 E_impro = 0.0000 E_vdwl = 842.7847 -E_coul = 14609.6143 E_long = -19526.9397 Press = 896.6420 -Volume = 10913.2081 -SHAKE stats (type/ave/delta) on step 450000 - 2 1.09001 2.71028e-06 - 4 0.945004 0 - 5 1.00001 7.33031e-06 - 6 109.47 0.000592013 ----------------- Step 450000 ----- CPU = 1503.3936 (sec) ---------------- -TotEng = -3357.8457 KinEng = 672.7443 Temp = 310.5850 -PotEng = -4030.5900 E_bond = 0.5015 E_angle = 5.6604 -E_dihed = 0.8723 E_impro = 0.0000 E_vdwl = 724.2378 -E_coul = 14762.9363 E_long = -19524.7983 Press = -438.5461 -Volume = 10701.3685 -SHAKE stats (type/ave/delta) on step 455000 - 2 1.09009 8.88855e-07 - 4 0.945074 0 - 5 1.00008 5.59272e-06 - 6 109.47 0.000482408 ----------------- Step 455000 ----- CPU = 1520.1883 (sec) ---------------- -TotEng = -3417.0352 KinEng = 618.1849 Temp = 285.3966 -PotEng = -4035.2201 E_bond = 0.2009 E_angle = 4.2584 -E_dihed = 0.2602 E_impro = 0.0000 E_vdwl = 740.6779 -E_coul = 14743.4611 E_long = -19524.0786 Press = -404.5270 -Volume = 10896.3826 -SHAKE stats (type/ave/delta) on step 460000 - 2 1.08995 3.23681e-06 - 4 0.944956 0 - 5 0.999954 6.5967e-06 - 6 109.47 0.000550404 ----------------- Step 460000 ----- CPU = 1536.8529 (sec) ---------------- -TotEng = -3429.9728 KinEng = 639.4982 Temp = 295.2363 -PotEng = -4069.4711 E_bond = 0.2252 E_angle = 8.7515 -E_dihed = 1.0502 E_impro = 0.0000 E_vdwl = 741.2107 -E_coul = 14703.3123 E_long = -19524.0210 Press = -599.8092 -Volume = 10852.9270 -SHAKE stats (type/ave/delta) on step 465000 - 2 1.09001 3.26702e-07 - 4 0.945009 0 - 5 1.00001 3.98256e-06 - 6 109.47 0.000347361 ----------------- Step 465000 ----- CPU = 1553.6261 (sec) ---------------- -TotEng = -3396.1531 KinEng = 638.3398 Temp = 294.7015 -PotEng = -4034.4929 E_bond = 0.4798 E_angle = 6.5089 -E_dihed = 0.1084 E_impro = 0.0000 E_vdwl = 811.2719 -E_coul = 14672.3552 E_long = -19525.2170 Press = 965.9626 -Volume = 10801.5903 -SHAKE stats (type/ave/delta) on step 470000 - 2 1.09001 1.02709e-06 - 4 0.94501 0 - 5 1.00001 6.23374e-06 - 6 109.47 0.000556454 ----------------- Step 470000 ----- CPU = 1570.2776 (sec) ---------------- -TotEng = -3439.0759 KinEng = 631.4943 Temp = 291.5412 -PotEng = -4070.5702 E_bond = 0.1215 E_angle = 4.7027 -E_dihed = 0.3742 E_impro = 0.0000 E_vdwl = 792.3427 -E_coul = 14658.2959 E_long = -19526.4072 Press = 370.3188 -Volume = 10786.9617 -SHAKE stats (type/ave/delta) on step 475000 - 2 1.08993 1.64749e-06 - 4 0.94494 0 - 5 0.999937 6.95141e-06 - 6 109.47 0.000777176 ----------------- Step 475000 ----- CPU = 1586.9323 (sec) ---------------- -TotEng = -3370.0810 KinEng = 641.5207 Temp = 296.1700 -PotEng = -4011.6017 E_bond = 0.1605 E_angle = 4.3252 -E_dihed = 2.8585 E_impro = 0.0000 E_vdwl = 803.8742 -E_coul = 14698.9386 E_long = -19521.7586 Press = 711.0633 -Volume = 11020.9659 -SHAKE stats (type/ave/delta) on step 480000 - 2 1.09001 2.96347e-07 - 4 0.945012 0 - 5 1.00001 3.68444e-06 - 6 109.47 0.000387062 ----------------- Step 480000 ----- CPU = 1603.6475 (sec) ---------------- -TotEng = -3326.0508 KinEng = 657.2689 Temp = 303.4405 -PotEng = -3983.3197 E_bond = 0.3373 E_angle = 5.2392 -E_dihed = 0.4116 E_impro = 0.0000 E_vdwl = 741.6009 -E_coul = 14792.6470 E_long = -19523.5559 Press = -174.9075 -Volume = 10971.8890 -SHAKE stats (type/ave/delta) on step 485000 - 2 1.09003 1.52518e-06 - 4 0.945022 0 - 5 1.00002 4.95675e-06 - 6 109.47 0.000458824 ----------------- Step 485000 ----- CPU = 1620.4555 (sec) ---------------- -TotEng = -3370.9165 KinEng = 644.8641 Temp = 297.7136 -PotEng = -4015.7806 E_bond = 0.8026 E_angle = 5.3537 -E_dihed = 3.0510 E_impro = 0.0000 E_vdwl = 778.5588 -E_coul = 14719.5251 E_long = -19523.0718 Press = 417.6082 -Volume = 10877.4888 -SHAKE stats (type/ave/delta) on step 490000 - 2 1.08989 1.51165e-06 - 4 0.944906 0 - 5 0.999901 4.55963e-06 - 6 109.47 0.000464789 ----------------- Step 490000 ----- CPU = 1637.4896 (sec) ---------------- -TotEng = -3377.0790 KinEng = 644.1970 Temp = 297.4056 -PotEng = -4021.2760 E_bond = 0.0464 E_angle = 6.1495 -E_dihed = 1.1580 E_impro = 0.0000 E_vdwl = 801.7749 -E_coul = 14694.2582 E_long = -19524.6630 Press = 749.2262 -Volume = 10936.5783 -SHAKE stats (type/ave/delta) on step 495000 - 2 1.08997 6.66632e-07 - 4 0.944971 0 - 5 0.999971 4.26714e-06 - 6 109.47 0.000359576 ----------------- Step 495000 ----- CPU = 1654.8603 (sec) ---------------- -TotEng = -3330.0378 KinEng = 648.1560 Temp = 299.2334 -PotEng = -3978.1939 E_bond = 0.3641 E_angle = 4.4694 -E_dihed = 0.2110 E_impro = 0.0000 E_vdwl = 740.7256 -E_coul = 14797.6664 E_long = -19521.6304 Press = -122.9939 -Volume = 11068.0287 -SHAKE stats (type/ave/delta) on step 500000 - 2 1.09002 3.6892e-06 - 4 0.945011 0 - 5 1.00002 1.68297e-05 - 6 109.47 0.000959669 ----------------- Step 500000 ----- CPU = 1672.0135 (sec) ---------------- -TotEng = -3393.0723 KinEng = 648.4887 Temp = 299.3870 -PotEng = -4041.5610 E_bond = 0.4871 E_angle = 3.9903 -E_dihed = 0.0887 E_impro = 0.0000 E_vdwl = 759.9683 -E_coul = 14717.4403 E_long = -19523.5357 Press = -869.1048 -Volume = 11214.0144 -SHAKE stats (type/ave/delta) on step 505000 - 2 1.08998 1.27946e-06 - 4 0.944983 0 - 5 0.999983 7.92992e-06 - 6 109.47 0.000868958 ----------------- Step 505000 ----- CPU = 1688.1110 (sec) ---------------- -TotEng = -3382.3634 KinEng = 680.5425 Temp = 314.1852 -PotEng = -4062.9059 E_bond = 1.0808 E_angle = 4.2784 -E_dihed = 0.4004 E_impro = 0.0000 E_vdwl = 724.0884 -E_coul = 14735.1967 E_long = -19527.9505 Press = -871.1084 -Volume = 10886.5091 -SHAKE stats (type/ave/delta) on step 510000 - 2 1.09006 7.81721e-07 - 4 0.945051 0 - 5 1.00005 6.37118e-06 - 6 109.47 0.000622826 ----------------- Step 510000 ----- CPU = 1703.9081 (sec) ---------------- -TotEng = -3393.8284 KinEng = 632.9900 Temp = 292.2317 -PotEng = -4026.8184 E_bond = 0.7866 E_angle = 3.5353 -E_dihed = 0.3177 E_impro = 0.0000 E_vdwl = 797.6889 -E_coul = 14691.9942 E_long = -19521.1411 Press = 406.8740 -Volume = 11070.4658 -SHAKE stats (type/ave/delta) on step 515000 - 2 1.08992 1.14244e-06 - 4 0.944931 0 - 5 0.999927 5.20337e-06 - 6 109.47 0.000535923 ----------------- Step 515000 ----- CPU = 1719.5190 (sec) ---------------- -TotEng = -3407.7412 KinEng = 662.6632 Temp = 305.9309 -PotEng = -4070.4044 E_bond = 0.2972 E_angle = 5.1339 -E_dihed = 1.2970 E_impro = 0.0000 E_vdwl = 784.7618 -E_coul = 14663.5895 E_long = -19525.4838 Press = -16.6519 -Volume = 10875.8599 -SHAKE stats (type/ave/delta) on step 520000 - 2 1.0899 2.20884e-06 - 4 0.944913 0 - 5 0.999909 6.78812e-06 - 6 109.47 0.000683026 ----------------- Step 520000 ----- CPU = 1735.3256 (sec) ---------------- -TotEng = -3455.8176 KinEng = 624.6776 Temp = 288.3941 -PotEng = -4080.4953 E_bond = 0.5049 E_angle = 3.1651 -E_dihed = 0.4036 E_impro = 0.0000 E_vdwl = 784.8227 -E_coul = 14654.2418 E_long = -19523.6334 Press = -350.5367 -Volume = 10947.0154 -SHAKE stats (type/ave/delta) on step 525000 - 2 1.08995 1.47469e-06 - 4 0.944959 0 - 5 0.999957 7.67192e-06 - 6 109.47 0.000662299 ----------------- Step 525000 ----- CPU = 1751.1576 (sec) ---------------- -TotEng = -3443.7886 KinEng = 624.5098 Temp = 288.3167 -PotEng = -4068.2984 E_bond = 0.0455 E_angle = 4.5661 -E_dihed = 0.3720 E_impro = 0.0000 E_vdwl = 794.2425 -E_coul = 14658.4947 E_long = -19526.0193 Press = -192.0671 -Volume = 11074.0206 -SHAKE stats (type/ave/delta) on step 530000 - 2 1.08999 7.32769e-07 - 4 0.944988 0 - 5 0.999989 5.54523e-06 - 6 109.47 0.000441393 ----------------- Step 530000 ----- CPU = 1768.1368 (sec) ---------------- -TotEng = -3419.8957 KinEng = 620.0495 Temp = 286.2575 -PotEng = -4039.9451 E_bond = 2.3578 E_angle = 3.0514 -E_dihed = 0.8041 E_impro = 0.0000 E_vdwl = 874.6601 -E_coul = 14604.2936 E_long = -19525.1122 Press = 2316.7030 -Volume = 10809.7855 -SHAKE stats (type/ave/delta) on step 535000 - 2 1.08987 2.79455e-06 - 4 0.944888 0 - 5 0.999881 8.60595e-06 - 6 109.47 0.000728732 ----------------- Step 535000 ----- CPU = 1785.1528 (sec) ---------------- -TotEng = -3306.7571 KinEng = 677.8057 Temp = 312.9217 -PotEng = -3984.5628 E_bond = 0.0183 E_angle = 3.3556 -E_dihed = 1.3503 E_impro = 0.0000 E_vdwl = 781.2852 -E_coul = 14755.4618 E_long = -19526.0340 Press = 924.5610 -Volume = 10864.5960 -SHAKE stats (type/ave/delta) on step 540000 - 2 1.08997 4.26147e-07 - 4 0.944976 0 - 5 0.999975 6.15011e-06 - 6 109.47 0.000487554 ----------------- Step 540000 ----- CPU = 1802.1999 (sec) ---------------- -TotEng = -3374.9598 KinEng = 649.0543 Temp = 299.6481 -PotEng = -4024.0141 E_bond = 0.6901 E_angle = 3.1557 -E_dihed = 0.3464 E_impro = 0.0000 E_vdwl = 782.0326 -E_coul = 14713.7595 E_long = -19523.9984 Press = 311.4259 -Volume = 10873.6537 -SHAKE stats (type/ave/delta) on step 545000 - 2 1.09008 2.7972e-06 - 4 0.945069 0 - 5 1.00007 8.42275e-06 - 6 109.47 0.000729401 ----------------- Step 545000 ----- CPU = 1819.2000 (sec) ---------------- -TotEng = -3363.2827 KinEng = 643.8556 Temp = 297.2480 -PotEng = -4007.1383 E_bond = 0.6162 E_angle = 4.1576 -E_dihed = 1.9247 E_impro = 0.0000 E_vdwl = 777.0079 -E_coul = 14733.6089 E_long = -19524.4534 Press = 137.1874 -Volume = 11001.8032 -SHAKE stats (type/ave/delta) on step 550000 - 2 1.08981 5.80618e-07 - 4 0.944839 0 - 5 0.99983 3.9528e-06 - 6 109.47 0.000373209 ----------------- Step 550000 ----- CPU = 1836.4762 (sec) ---------------- -TotEng = -3457.9358 KinEng = 634.4982 Temp = 292.9280 -PotEng = -4092.4340 E_bond = 0.2718 E_angle = 5.1544 -E_dihed = 0.8334 E_impro = 0.0000 E_vdwl = 733.0731 -E_coul = 14693.5660 E_long = -19525.3326 Press = -1356.9833 -Volume = 11036.1128 -SHAKE stats (type/ave/delta) on step 555000 - 2 1.08993 1.83051e-06 - 4 0.944942 0 - 5 0.999939 4.04421e-06 - 6 109.47 0.000404012 ----------------- Step 555000 ----- CPU = 1853.8428 (sec) ---------------- -TotEng = -3419.3223 KinEng = 638.6669 Temp = 294.8525 -PotEng = -4057.9892 E_bond = 0.3750 E_angle = 2.8854 -E_dihed = 0.7681 E_impro = 0.0000 E_vdwl = 826.5958 -E_coul = 14636.9528 E_long = -19525.5664 Press = 1086.7927 -Volume = 10871.5024 -SHAKE stats (type/ave/delta) on step 560000 - 2 1.08998 9.19455e-07 - 4 0.944979 0 - 5 0.999979 4.12021e-06 - 6 109.47 0.000432057 ----------------- Step 560000 ----- CPU = 1871.1901 (sec) ---------------- -TotEng = -3412.1027 KinEng = 642.1783 Temp = 296.4737 -PotEng = -4054.2810 E_bond = 0.4458 E_angle = 2.0328 -E_dihed = 1.5502 E_impro = 0.0000 E_vdwl = 756.7921 -E_coul = 14710.0991 E_long = -19525.2009 Press = -25.7503 -Volume = 10669.8619 -SHAKE stats (type/ave/delta) on step 565000 - 2 1.09007 1.28648e-06 - 4 0.945058 0 - 5 1.00006 1.0484e-05 - 6 109.47 0.000888594 ----------------- Step 565000 ----- CPU = 1888.3530 (sec) ---------------- -TotEng = -3385.3111 KinEng = 636.3873 Temp = 293.8001 -PotEng = -4021.6984 E_bond = 0.6260 E_angle = 3.5896 -E_dihed = 0.5828 E_impro = 0.0000 E_vdwl = 748.9134 -E_coul = 14746.6855 E_long = -19522.0957 Press = -47.0357 -Volume = 10785.4215 -SHAKE stats (type/ave/delta) on step 570000 - 2 1.08995 8.03426e-07 - 4 0.944958 1.44329e-15 - 5 0.999956 8.12303e-06 - 6 109.47 0.000612885 ----------------- Step 570000 ----- CPU = 1905.5694 (sec) ---------------- -TotEng = -3373.4685 KinEng = 651.4872 Temp = 300.7713 -PotEng = -4024.9557 E_bond = 0.1310 E_angle = 2.3577 -E_dihed = 0.5990 E_impro = 0.0000 E_vdwl = 762.4715 -E_coul = 14735.2187 E_long = -19525.7336 Press = -428.7381 -Volume = 11129.0028 -SHAKE stats (type/ave/delta) on step 575000 - 2 1.09004 6.0499e-07 - 4 0.945037 0 - 5 1.00004 3.81811e-06 - 6 109.47 0.000461844 ----------------- Step 575000 ----- CPU = 1922.8349 (sec) ---------------- -TotEng = -3385.8465 KinEng = 656.0085 Temp = 302.8586 -PotEng = -4041.8550 E_bond = 0.1710 E_angle = 7.1030 -E_dihed = 0.4709 E_impro = 0.0000 E_vdwl = 773.4015 -E_coul = 14704.3124 E_long = -19527.3138 Press = -141.5534 -Volume = 11005.0281 -SHAKE stats (type/ave/delta) on step 580000 - 2 1.09015 1.80916e-06 - 4 0.945128 0 - 5 1.00014 6.76263e-06 - 6 109.47 0.000668751 ----------------- Step 580000 ----- CPU = 1939.3978 (sec) ---------------- -TotEng = -3406.0555 KinEng = 636.5984 Temp = 293.8976 -PotEng = -4042.6540 E_bond = 0.5673 E_angle = 5.7173 -E_dihed = 1.4719 E_impro = 0.0000 E_vdwl = 798.5427 -E_coul = 14673.3396 E_long = -19522.2928 Press = 517.7641 -Volume = 10893.5510 -SHAKE stats (type/ave/delta) on step 585000 - 2 1.08999 1.43827e-06 - 4 0.944995 0 - 5 0.999994 6.87023e-06 - 6 109.47 0.000455201 ----------------- Step 585000 ----- CPU = 1956.5357 (sec) ---------------- -TotEng = -3359.6348 KinEng = 638.8281 Temp = 294.9269 -PotEng = -3998.4628 E_bond = 0.2231 E_angle = 3.0225 -E_dihed = 0.9528 E_impro = 0.0000 E_vdwl = 727.3115 -E_coul = 14793.4471 E_long = -19523.4199 Press = -726.9474 -Volume = 11112.4710 -SHAKE stats (type/ave/delta) on step 590000 - 2 1.08995 4.45304e-06 - 4 0.94496 0 - 5 0.999959 8.51957e-06 - 6 109.47 0.000744028 ----------------- Step 590000 ----- CPU = 1973.4890 (sec) ---------------- -TotEng = -3353.6447 KinEng = 654.1609 Temp = 302.0056 -PotEng = -4007.8056 E_bond = 0.4431 E_angle = 5.2678 -E_dihed = 2.6987 E_impro = 0.0000 E_vdwl = 774.9805 -E_coul = 14733.0767 E_long = -19524.2723 Press = -187.5332 -Volume = 11232.5645 -SHAKE stats (type/ave/delta) on step 595000 - 2 1.09003 3.59692e-06 - 4 0.945029 0 - 5 1.00003 9.62297e-06 - 6 109.47 0.00101026 ----------------- Step 595000 ----- CPU = 1990.4544 (sec) ---------------- -TotEng = -3427.0144 KinEng = 644.9055 Temp = 297.7327 -PotEng = -4071.9199 E_bond = 0.3055 E_angle = 3.2346 -E_dihed = 0.1120 E_impro = 0.0000 E_vdwl = 790.5445 -E_coul = 14659.7794 E_long = -19525.8958 Press = -21.9216 -Volume = 10885.9795 -SHAKE stats (type/ave/delta) on step 600000 - 2 1.09002 3.63464e-07 - 4 0.945017 0 - 5 1.00002 3.89083e-06 - 6 109.47 0.000378641 ----------------- Step 600000 ----- CPU = 2007.4001 (sec) ---------------- -TotEng = -3391.8244 KinEng = 641.2314 Temp = 296.0365 -PotEng = -4033.0558 E_bond = 0.1273 E_angle = 5.1785 -E_dihed = 0.4577 E_impro = 0.0000 E_vdwl = 780.4353 -E_coul = 14706.0186 E_long = -19525.2731 Press = 53.8015 -Volume = 11026.1352 -SHAKE stats (type/ave/delta) on step 605000 - 2 1.08997 3.89215e-06 - 4 0.944979 0 - 5 0.999977 1.04308e-05 - 6 109.47 0.000948888 ----------------- Step 605000 ----- CPU = 2024.2041 (sec) ---------------- -TotEng = -3332.6348 KinEng = 658.7212 Temp = 304.1110 -PotEng = -3991.3559 E_bond = 0.7185 E_angle = 4.9603 -E_dihed = 0.6309 E_impro = 0.0000 E_vdwl = 799.9139 -E_coul = 14726.6715 E_long = -19524.2511 Press = 1421.2980 -Volume = 10765.9404 -SHAKE stats (type/ave/delta) on step 610000 - 2 1.09007 1.00772e-06 - 4 0.945059 0 - 5 1.00006 6.84919e-06 - 6 109.47 0.000609613 ----------------- Step 610000 ----- CPU = 2040.6367 (sec) ---------------- -TotEng = -3382.2400 KinEng = 632.9158 Temp = 292.1974 -PotEng = -4015.1558 E_bond = 1.1332 E_angle = 4.3723 -E_dihed = 0.8049 E_impro = 0.0000 E_vdwl = 758.1861 -E_coul = 14743.1371 E_long = -19522.7894 Press = -295.5942 -Volume = 10964.7547 -SHAKE stats (type/ave/delta) on step 615000 - 2 1.09016 9.04182e-08 - 4 0.945138 0 - 5 1.00015 3.61485e-06 - 6 109.47 0.000350307 ----------------- Step 615000 ----- CPU = 2057.1857 (sec) ---------------- -TotEng = -3361.7780 KinEng = 645.3683 Temp = 297.9464 -PotEng = -4007.1463 E_bond = 0.1831 E_angle = 6.2125 -E_dihed = 0.5802 E_impro = 0.0000 E_vdwl = 772.8743 -E_coul = 14736.0904 E_long = -19523.0867 Press = 226.2977 -Volume = 11037.1669 -SHAKE stats (type/ave/delta) on step 620000 - 2 1.09005 4.00626e-06 - 4 0.945042 0 - 5 1.00004 1.11813e-05 - 6 109.47 0.000854289 ----------------- Step 620000 ----- CPU = 2073.8164 (sec) ---------------- -TotEng = -3390.9219 KinEng = 644.1474 Temp = 297.3827 -PotEng = -4035.0693 E_bond = 2.4789 E_angle = 5.3080 -E_dihed = 0.3232 E_impro = 0.0000 E_vdwl = 795.5821 -E_coul = 14683.8181 E_long = -19522.5797 Press = 477.6736 -Volume = 10758.6400 -SHAKE stats (type/ave/delta) on step 625000 - 2 1.08993 9.01572e-07 - 4 0.944943 0 - 5 0.99994 5.88495e-06 - 6 109.47 0.000459987 ----------------- Step 625000 ----- CPU = 2090.3563 (sec) ---------------- -TotEng = -3341.4003 KinEng = 658.0705 Temp = 303.8106 -PotEng = -3999.4707 E_bond = 0.0879 E_angle = 4.1536 -E_dihed = 0.3626 E_impro = 0.0000 E_vdwl = 763.3885 -E_coul = 14756.3052 E_long = -19523.7685 Press = 263.9200 -Volume = 11048.0377 -SHAKE stats (type/ave/delta) on step 630000 - 2 1.09008 4.0552e-07 - 4 0.945067 0 - 5 1.00007 3.80097e-06 - 6 109.47 0.000373687 ----------------- Step 630000 ----- CPU = 2106.1499 (sec) ---------------- -TotEng = -3383.3076 KinEng = 661.2133 Temp = 305.2615 -PotEng = -4044.5209 E_bond = 0.7228 E_angle = 5.3979 -E_dihed = 0.1487 E_impro = 0.0000 E_vdwl = 726.9963 -E_coul = 14746.7355 E_long = -19524.5222 Press = -735.9769 -Volume = 10971.2497 -SHAKE stats (type/ave/delta) on step 635000 - 2 1.08995 4.83585e-07 - 4 0.944955 0 - 5 0.999953 5.20233e-06 - 6 109.47 0.000442198 ----------------- Step 635000 ----- CPU = 2121.9950 (sec) ---------------- -TotEng = -3381.1018 KinEng = 632.0386 Temp = 291.7924 -PotEng = -4013.1404 E_bond = 0.4550 E_angle = 3.7050 -E_dihed = 0.9980 E_impro = 0.0000 E_vdwl = 762.5608 -E_coul = 14742.8332 E_long = -19523.6924 Press = 501.0542 -Volume = 10581.4404 -SHAKE stats (type/ave/delta) on step 640000 - 2 1.09004 1.10029e-06 - 4 0.945034 0 - 5 1.00004 4.68367e-06 - 6 109.47 0.000418042 ----------------- Step 640000 ----- CPU = 2137.3850 (sec) ---------------- -TotEng = -3433.7665 KinEng = 632.5628 Temp = 292.0344 -PotEng = -4066.3293 E_bond = 1.1181 E_angle = 3.7478 -E_dihed = 0.1054 E_impro = 0.0000 E_vdwl = 771.5090 -E_coul = 14681.4695 E_long = -19524.2791 Press = -350.4283 -Volume = 10977.4857 -SHAKE stats (type/ave/delta) on step 645000 - 2 1.08999 1.14258e-06 - 4 0.94499 0 - 5 0.99999 4.84649e-06 - 6 109.47 0.000514074 ----------------- Step 645000 ----- CPU = 2153.6321 (sec) ---------------- -TotEng = -3392.8217 KinEng = 613.8882 Temp = 283.4130 -PotEng = -4006.7098 E_bond = 0.5503 E_angle = 1.9460 -E_dihed = 0.0171 E_impro = 0.0000 E_vdwl = 740.4303 -E_coul = 14775.0338 E_long = -19524.6874 Press = -960.3374 -Volume = 11162.0216 -SHAKE stats (type/ave/delta) on step 650000 - 2 1.08999 1.18795e-06 - 4 0.944989 0 - 5 0.99999 8.62951e-06 - 6 109.47 0.000665256 ----------------- Step 650000 ----- CPU = 2169.7838 (sec) ---------------- -TotEng = -3379.8869 KinEng = 680.5795 Temp = 314.2023 -PotEng = -4060.4664 E_bond = 0.3250 E_angle = 3.1568 -E_dihed = 1.0308 E_impro = 0.0000 E_vdwl = 743.1038 -E_coul = 14714.6850 E_long = -19522.7677 Press = -651.4285 -Volume = 10871.1094 -SHAKE stats (type/ave/delta) on step 655000 - 2 1.08993 1.16214e-06 - 4 0.944939 0 - 5 0.999936 3.75661e-06 - 6 109.47 0.000391245 ----------------- Step 655000 ----- CPU = 2187.1735 (sec) ---------------- -TotEng = -3338.2694 KinEng = 655.0226 Temp = 302.4035 -PotEng = -3993.2920 E_bond = 1.0948 E_angle = 3.2623 -E_dihed = 0.0786 E_impro = 0.0000 E_vdwl = 761.5168 -E_coul = 14764.4705 E_long = -19523.7150 Press = -200.2034 -Volume = 11230.5996 -SHAKE stats (type/ave/delta) on step 660000 - 2 1.09006 9.54499e-07 - 4 0.945054 0 - 5 1.00006 3.83511e-06 - 6 109.47 0.0003994 ----------------- Step 660000 ----- CPU = 2204.2673 (sec) ---------------- -TotEng = -3299.2721 KinEng = 670.4007 Temp = 309.5030 -PotEng = -3969.6728 E_bond = 0.4709 E_angle = 4.7160 -E_dihed = 0.2331 E_impro = 0.0000 E_vdwl = 760.6538 -E_coul = 14787.7774 E_long = -19523.5240 Press = 521.5078 -Volume = 10878.0820 -SHAKE stats (type/ave/delta) on step 665000 - 2 1.09001 3.96802e-06 - 4 0.945013 0 - 5 1.00001 1.1595e-05 - 6 109.47 0.000781327 ----------------- Step 665000 ----- CPU = 2221.1573 (sec) ---------------- -TotEng = -3373.2611 KinEng = 638.1207 Temp = 294.6004 -PotEng = -4011.3819 E_bond = 0.3379 E_angle = 3.3448 -E_dihed = 0.7986 E_impro = 0.0000 E_vdwl = 719.4718 -E_coul = 14790.6900 E_long = -19526.0251 Press = -813.8978 -Volume = 10903.4579 -SHAKE stats (type/ave/delta) on step 670000 - 2 1.08997 1.27437e-06 - 4 0.94497 0 - 5 0.999969 5.07431e-06 - 6 109.47 0.000485576 ----------------- Step 670000 ----- CPU = 2238.6731 (sec) ---------------- -TotEng = -3394.9452 KinEng = 644.7915 Temp = 297.6801 -PotEng = -4039.7367 E_bond = 0.1685 E_angle = 3.5506 -E_dihed = 0.9383 E_impro = 0.0000 E_vdwl = 686.9271 -E_coul = 14795.3221 E_long = -19526.6432 Press = -1718.8436 -Volume = 10949.1526 -SHAKE stats (type/ave/delta) on step 675000 - 2 1.08996 1.06636e-06 - 4 0.944962 0 - 5 0.999962 4.79586e-06 - 6 109.47 0.000694253 ----------------- Step 675000 ----- CPU = 2256.0094 (sec) ---------------- -TotEng = -3427.2262 KinEng = 637.3277 Temp = 294.2343 -PotEng = -4064.5539 E_bond = 0.9837 E_angle = 4.0225 -E_dihed = 0.5557 E_impro = 0.0000 E_vdwl = 781.5461 -E_coul = 14672.7785 E_long = -19524.4403 Press = 380.2276 -Volume = 10761.0599 -SHAKE stats (type/ave/delta) on step 680000 - 2 1.0901 6.73787e-07 - 4 0.945088 0 - 5 1.00009 4.88273e-06 - 6 109.47 0.000451222 ----------------- Step 680000 ----- CPU = 2273.4247 (sec) ---------------- -TotEng = -3417.4682 KinEng = 659.9508 Temp = 304.6786 -PotEng = -4077.4190 E_bond = 0.1560 E_angle = 3.6896 -E_dihed = 0.2875 E_impro = 0.0000 E_vdwl = 756.6546 -E_coul = 14686.9923 E_long = -19525.1990 Press = -515.7447 -Volume = 10829.5186 -SHAKE stats (type/ave/delta) on step 685000 - 2 1.09 1.84605e-06 - 4 0.944997 0 - 5 0.999999 8.12759e-06 - 6 109.47 0.00065012 ----------------- Step 685000 ----- CPU = 2291.0383 (sec) ---------------- -TotEng = -3451.6837 KinEng = 636.0240 Temp = 293.6324 -PotEng = -4087.7077 E_bond = 1.2157 E_angle = 3.2001 -E_dihed = 1.7698 E_impro = 0.0000 E_vdwl = 811.7225 -E_coul = 14618.0671 E_long = -19523.6830 Press = 669.7807 -Volume = 10731.7311 -SHAKE stats (type/ave/delta) on step 690000 - 2 1.08991 1.50339e-06 - 4 0.94492 0 - 5 0.999917 9.70959e-06 - 6 109.47 0.000637995 ----------------- Step 690000 ----- CPU = 2308.0911 (sec) ---------------- -TotEng = -3392.3814 KinEng = 653.6006 Temp = 301.7469 -PotEng = -4045.9820 E_bond = 1.5704 E_angle = 6.1084 -E_dihed = 1.8420 E_impro = 0.0000 E_vdwl = 784.8589 -E_coul = 14682.6936 E_long = -19523.0554 Press = -143.9003 -Volume = 11058.3179 -SHAKE stats (type/ave/delta) on step 695000 - 2 1.08999 6.68906e-06 - 4 0.944995 0 - 5 0.999996 1.04656e-05 - 6 109.47 0.000847128 ----------------- Step 695000 ----- CPU = 2325.0785 (sec) ---------------- -TotEng = -3375.1354 KinEng = 652.8897 Temp = 301.4188 -PotEng = -4028.0252 E_bond = 0.7906 E_angle = 5.7754 -E_dihed = 1.2712 E_impro = 0.0000 E_vdwl = 760.3818 -E_coul = 14725.8304 E_long = -19522.0746 Press = -378.1877 -Volume = 11101.4550 -SHAKE stats (type/ave/delta) on step 700000 - 2 1.09011 4.7823e-07 - 4 0.945096 0 - 5 1.0001 4.75318e-06 - 6 109.47 0.000483187 ----------------- Step 700000 ----- CPU = 2342.2721 (sec) ---------------- -TotEng = -3410.3445 KinEng = 672.1026 Temp = 310.2887 -PotEng = -4082.4471 E_bond = 2.0874 E_angle = 4.2979 -E_dihed = 0.1582 E_impro = 0.0000 E_vdwl = 782.6019 -E_coul = 14653.6061 E_long = -19525.1985 Press = -301.4008 -Volume = 10879.6530 -SHAKE stats (type/ave/delta) on step 705000 - 2 1.08987 2.76545e-06 - 4 0.944889 0 - 5 0.999883 7.75452e-06 - 6 109.47 0.00060266 ----------------- Step 705000 ----- CPU = 2359.4334 (sec) ---------------- -TotEng = -3375.0050 KinEng = 636.1284 Temp = 293.6806 -PotEng = -4011.1334 E_bond = 0.0391 E_angle = 5.9031 -E_dihed = 0.8404 E_impro = 0.0000 E_vdwl = 707.9153 -E_coul = 14800.1424 E_long = -19525.9735 Press = -1152.7971 -Volume = 10996.2518 -SHAKE stats (type/ave/delta) on step 710000 - 2 1.09 1.47497e-06 - 4 0.944999 3.33067e-16 - 5 1 6.35816e-06 - 6 109.47 0.000476458 ----------------- Step 710000 ----- CPU = 2376.5990 (sec) ---------------- -TotEng = -3404.5250 KinEng = 657.6858 Temp = 303.6330 -PotEng = -4062.2108 E_bond = 0.0930 E_angle = 8.0852 -E_dihed = 0.9411 E_impro = 0.0000 E_vdwl = 833.4096 -E_coul = 14616.4197 E_long = -19521.1594 Press = 757.7900 -Volume = 11008.2078 -SHAKE stats (type/ave/delta) on step 715000 - 2 1.09004 2.7133e-07 - 4 0.945035 0 - 5 1.00004 5.0765e-06 - 6 109.47 0.000427261 ----------------- Step 715000 ----- CPU = 2393.5160 (sec) ---------------- -TotEng = -3383.0713 KinEng = 637.2468 Temp = 294.1969 -PotEng = -4020.3181 E_bond = 0.5830 E_angle = 2.4103 -E_dihed = 1.4641 E_impro = 0.0000 E_vdwl = 750.5715 -E_coul = 14748.3732 E_long = -19523.7203 Press = -65.0236 -Volume = 10945.8813 -SHAKE stats (type/ave/delta) on step 720000 - 2 1.09005 1.08453e-06 - 4 0.945042 0 - 5 1.00005 5.24543e-06 - 6 109.47 0.000401172 ----------------- Step 720000 ----- CPU = 2410.1948 (sec) ---------------- -TotEng = -3419.3571 KinEng = 636.5518 Temp = 293.8761 -PotEng = -4055.9089 E_bond = 1.7217 E_angle = 2.3594 -E_dihed = 0.1587 E_impro = 0.0000 E_vdwl = 766.2898 -E_coul = 14698.7625 E_long = -19525.2011 Press = -106.3371 -Volume = 10795.2171 -SHAKE stats (type/ave/delta) on step 725000 - 2 1.09004 8.60825e-07 - 4 0.945031 0 - 5 1.00003 4.46576e-06 - 6 109.47 0.000456992 ----------------- Step 725000 ----- CPU = 2426.4733 (sec) ---------------- -TotEng = -3356.1907 KinEng = 663.9835 Temp = 306.5404 -PotEng = -4020.1742 E_bond = 0.5104 E_angle = 4.7678 -E_dihed = 1.1409 E_impro = 0.0000 E_vdwl = 767.0581 -E_coul = 14730.8143 E_long = -19524.4658 Press = 85.0776 -Volume = 10900.5085 -SHAKE stats (type/ave/delta) on step 730000 - 2 1.09006 6.22037e-07 - 4 0.945048 0 - 5 1.00005 4.52861e-06 - 6 109.47 0.000378751 ----------------- Step 730000 ----- CPU = 2442.8504 (sec) ---------------- -TotEng = -3415.5899 KinEng = 623.4666 Temp = 287.8350 -PotEng = -4039.0566 E_bond = 0.0159 E_angle = 5.3281 -E_dihed = 0.0947 E_impro = 0.0000 E_vdwl = 743.1674 -E_coul = 14734.9287 E_long = -19522.5913 Press = -858.2383 -Volume = 11061.5377 -SHAKE stats (type/ave/delta) on step 735000 - 2 1.09003 6.53372e-07 - 4 0.945024 0 - 5 1.00003 4.10883e-06 - 6 109.47 0.000486168 ----------------- Step 735000 ----- CPU = 2459.7634 (sec) ---------------- -TotEng = -3353.3328 KinEng = 629.1624 Temp = 290.4646 -PotEng = -3982.4952 E_bond = 1.2833 E_angle = 7.0045 -E_dihed = 1.4477 E_impro = 0.0000 E_vdwl = 724.1212 -E_coul = 14808.4403 E_long = -19524.7923 Press = -742.4345 -Volume = 11034.2855 -SHAKE stats (type/ave/delta) on step 740000 - 2 1.08995 4.91087e-06 - 4 0.944955 0 - 5 0.999954 8.21075e-06 - 6 109.47 0.000857949 ----------------- Step 740000 ----- CPU = 2477.3163 (sec) ---------------- -TotEng = -3399.5624 KinEng = 675.4637 Temp = 311.8405 -PotEng = -4075.0261 E_bond = 1.5994 E_angle = 4.1828 -E_dihed = 0.2443 E_impro = 0.0000 E_vdwl = 787.2512 -E_coul = 14658.3599 E_long = -19526.6636 Press = 85.0082 -Volume = 11023.3945 -SHAKE stats (type/ave/delta) on step 745000 - 2 1.09007 8.63753e-07 - 4 0.945062 0 - 5 1.00007 5.29244e-06 - 6 109.47 0.000497228 ----------------- Step 745000 ----- CPU = 2494.4263 (sec) ---------------- -TotEng = -3446.4943 KinEng = 632.3081 Temp = 291.9169 -PotEng = -4078.8024 E_bond = 0.2799 E_angle = 4.8706 -E_dihed = 0.4296 E_impro = 0.0000 E_vdwl = 795.0044 -E_coul = 14648.2099 E_long = -19527.5969 Press = -37.5579 -Volume = 11018.5477 -SHAKE stats (type/ave/delta) on step 750000 - 2 1.08998 3.37554e-06 - 4 0.944981 0 - 5 0.999981 9.77923e-06 - 6 109.47 0.000958666 ----------------- Step 750000 ----- CPU = 2511.5783 (sec) ---------------- -TotEng = -3313.2384 KinEng = 682.2871 Temp = 314.9906 -PotEng = -3995.5254 E_bond = 0.0919 E_angle = 5.4825 -E_dihed = 0.2428 E_impro = 0.0000 E_vdwl = 769.8103 -E_coul = 14755.4440 E_long = -19526.5970 Press = -84.5914 -Volume = 11181.0169 -SHAKE stats (type/ave/delta) on step 755000 - 2 1.08997 5.38679e-07 - 4 0.94497 0 - 5 0.999969 3.76369e-06 - 6 109.47 0.000422756 ----------------- Step 755000 ----- CPU = 2527.4648 (sec) ---------------- -TotEng = -3355.1562 KinEng = 654.4692 Temp = 302.1480 -PotEng = -4009.6253 E_bond = 0.3303 E_angle = 4.3375 -E_dihed = 1.3029 E_impro = 0.0000 E_vdwl = 777.3543 -E_coul = 14728.6470 E_long = -19521.5973 Press = 76.9401 -Volume = 11221.9869 -SHAKE stats (type/ave/delta) on step 760000 - 2 1.09 2.14549e-07 - 4 0.945 0 - 5 1 3.75182e-06 - 6 109.47 0.000424065 ----------------- Step 760000 ----- CPU = 2543.4101 (sec) ---------------- -TotEng = -3333.6318 KinEng = 623.1910 Temp = 287.7078 -PotEng = -3956.8228 E_bond = 1.3506 E_angle = 2.7575 -E_dihed = 0.2224 E_impro = 0.0000 E_vdwl = 728.6118 -E_coul = 14835.1080 E_long = -19524.8732 Press = -451.9537 -Volume = 11042.3242 -SHAKE stats (type/ave/delta) on step 765000 - 2 1.0899 1.33506e-06 - 4 0.944912 0 - 5 0.999908 6.23788e-06 - 6 109.47 0.000479289 ----------------- Step 765000 ----- CPU = 2559.4027 (sec) ---------------- -TotEng = -3383.6365 KinEng = 650.8214 Temp = 300.4639 -PotEng = -4034.4579 E_bond = 1.5394 E_angle = 3.5237 -E_dihed = 0.2340 E_impro = 0.0000 E_vdwl = 719.2269 -E_coul = 14765.3307 E_long = -19524.3127 Press = -1108.2565 -Volume = 11071.9525 -SHAKE stats (type/ave/delta) on step 770000 - 2 1.09 1.81888e-07 - 4 0.944996 0 - 5 0.999996 4.15705e-06 - 6 109.47 0.000368952 ----------------- Step 770000 ----- CPU = 2575.2147 (sec) ---------------- -TotEng = -3410.0422 KinEng = 624.6251 Temp = 288.3699 -PotEng = -4034.6673 E_bond = 0.3836 E_angle = 3.7222 -E_dihed = 1.1695 E_impro = 0.0000 E_vdwl = 798.7539 -E_coul = 14686.2009 E_long = -19524.8974 Press = 859.7046 -Volume = 10783.3247 -SHAKE stats (type/ave/delta) on step 775000 - 2 1.08984 1.05707e-07 - 4 0.944864 1.44329e-15 - 5 0.999857 3.45067e-06 - 6 109.47 0.000365441 ----------------- Step 775000 ----- CPU = 2591.1911 (sec) ---------------- -TotEng = -3362.3490 KinEng = 638.2882 Temp = 294.6777 -PotEng = -4000.6372 E_bond = 0.3050 E_angle = 3.3470 -E_dihed = 0.1445 E_impro = 0.0000 E_vdwl = 768.7525 -E_coul = 14751.2861 E_long = -19524.4724 Press = 529.0621 -Volume = 10751.9570 -SHAKE stats (type/ave/delta) on step 780000 - 2 1.09007 4.87174e-07 - 4 0.945064 0 - 5 1.00007 7.26359e-06 - 6 109.47 0.000449812 ----------------- Step 780000 ----- CPU = 2608.5461 (sec) ---------------- -TotEng = -3382.9031 KinEng = 660.2247 Temp = 304.8051 -PotEng = -4043.1278 E_bond = 0.6095 E_angle = 5.4466 -E_dihed = 1.0010 E_impro = 0.0000 E_vdwl = 747.3875 -E_coul = 14726.4889 E_long = -19524.0614 Press = -172.6642 -Volume = 10785.7032 -SHAKE stats (type/ave/delta) on step 785000 - 2 1.09011 1.59697e-06 - 4 0.945096 0 - 5 1.0001 7.91446e-06 - 6 109.47 0.000673622 ----------------- Step 785000 ----- CPU = 2625.7111 (sec) ---------------- -TotEng = -3418.4403 KinEng = 641.3510 Temp = 296.0917 -PotEng = -4059.7913 E_bond = 1.8450 E_angle = 2.7684 -E_dihed = 0.8972 E_impro = 0.0000 E_vdwl = 755.0241 -E_coul = 14703.2792 E_long = -19523.6052 Press = -545.3346 -Volume = 10883.9931 -SHAKE stats (type/ave/delta) on step 790000 - 2 1.09005 1.16873e-06 - 4 0.945041 0 - 5 1.00004 4.81891e-06 - 6 109.47 0.000768013 ----------------- Step 790000 ----- CPU = 2642.8288 (sec) ---------------- -TotEng = -3386.0782 KinEng = 640.2510 Temp = 295.5839 -PotEng = -4026.3292 E_bond = 0.9437 E_angle = 2.9346 -E_dihed = 0.5450 E_impro = 0.0000 E_vdwl = 770.5248 -E_coul = 14724.5263 E_long = -19525.8036 Press = -71.9315 -Volume = 11018.2590 -SHAKE stats (type/ave/delta) on step 795000 - 2 1.08999 1.83724e-07 - 4 0.944995 0 - 5 0.999995 3.73724e-06 - 6 109.47 0.000374569 ----------------- Step 795000 ----- CPU = 2659.7590 (sec) ---------------- -TotEng = -3348.6060 KinEng = 688.1258 Temp = 317.6861 -PotEng = -4036.7318 E_bond = 0.5016 E_angle = 4.9448 -E_dihed = 0.8799 E_impro = 0.0000 E_vdwl = 749.3805 -E_coul = 14733.5949 E_long = -19526.0334 Press = -220.4055 -Volume = 10953.0332 -SHAKE stats (type/ave/delta) on step 800000 - 2 1.09001 1.9673e-07 - 4 0.945005 0 - 5 1.00001 3.80442e-06 - 6 109.47 0.000371244 ----------------- Step 800000 ----- CPU = 2676.7516 (sec) ---------------- -TotEng = -3320.6269 KinEng = 655.3311 Temp = 302.5459 -PotEng = -3975.9580 E_bond = 0.7558 E_angle = 5.6874 -E_dihed = 2.3708 E_impro = 0.0000 E_vdwl = 728.9088 -E_coul = 14809.3692 E_long = -19523.0500 Press = -340.5045 -Volume = 10906.7727 -SHAKE stats (type/ave/delta) on step 805000 - 2 1.08994 5.0155e-07 - 4 0.944952 0 - 5 0.999948 4.01737e-06 - 6 109.47 0.000351628 ----------------- Step 805000 ----- CPU = 2693.9121 (sec) ---------------- -TotEng = -3371.2581 KinEng = 666.3401 Temp = 307.6284 -PotEng = -4037.5982 E_bond = 0.1205 E_angle = 3.1289 -E_dihed = 0.3302 E_impro = 0.0000 E_vdwl = 767.6212 -E_coul = 14715.2046 E_long = -19524.0036 Press = -131.4616 -Volume = 10866.5170 -SHAKE stats (type/ave/delta) on step 810000 - 2 1.08996 3.23673e-07 - 4 0.944968 0 - 5 0.999968 5.2336e-06 - 6 109.47 0.000385289 ----------------- Step 810000 ----- CPU = 2710.7037 (sec) ---------------- -TotEng = -3371.8048 KinEng = 632.4909 Temp = 292.0013 -PotEng = -4004.2957 E_bond = 0.1565 E_angle = 3.2632 -E_dihed = 0.4125 E_impro = 0.0000 E_vdwl = 727.5521 -E_coul = 14790.8352 E_long = -19526.5152 Press = -929.4582 -Volume = 11156.8704 -SHAKE stats (type/ave/delta) on step 815000 - 2 1.09006 8.91726e-07 - 4 0.945055 0 - 5 1.00006 5.1861e-06 - 6 109.47 0.000512849 ----------------- Step 815000 ----- CPU = 2727.9278 (sec) ---------------- -TotEng = -3441.2663 KinEng = 616.8502 Temp = 284.7805 -PotEng = -4058.1165 E_bond = 0.7135 E_angle = 3.4736 -E_dihed = 0.2059 E_impro = 0.0000 E_vdwl = 824.1355 -E_coul = 14636.4266 E_long = -19523.0718 Press = 860.4043 -Volume = 10891.9198 -SHAKE stats (type/ave/delta) on step 820000 - 2 1.08997 1.9261e-06 - 4 0.944975 0 - 5 0.999975 4.45756e-06 - 6 109.47 0.000452465 ----------------- Step 820000 ----- CPU = 2744.4601 (sec) ---------------- -TotEng = -3273.9058 KinEng = 663.6486 Temp = 306.3858 -PotEng = -3937.5543 E_bond = 0.0470 E_angle = 6.7176 -E_dihed = 0.1960 E_impro = 0.0000 E_vdwl = 749.9586 -E_coul = 14828.1429 E_long = -19522.6164 Press = 816.1692 -Volume = 10821.0429 -SHAKE stats (type/ave/delta) on step 825000 - 2 1.08988 2.42198e-06 - 4 0.944893 0 - 5 0.999887 5.79325e-06 - 6 109.47 0.000688133 ----------------- Step 825000 ----- CPU = 2761.1477 (sec) ---------------- -TotEng = -3374.0886 KinEng = 649.3809 Temp = 299.7989 -PotEng = -4023.4695 E_bond = 1.7012 E_angle = 5.1670 -E_dihed = 0.1763 E_impro = 0.0000 E_vdwl = 767.4613 -E_coul = 14723.8645 E_long = -19521.8400 Press = 188.6651 -Volume = 10914.4137 -SHAKE stats (type/ave/delta) on step 830000 - 2 1.0899 5.02601e-08 - 4 0.944911 0 - 5 0.999907 3.90004e-06 - 6 109.47 0.000337903 ----------------- Step 830000 ----- CPU = 2777.8844 (sec) ---------------- -TotEng = -3335.2220 KinEng = 688.2178 Temp = 317.7286 -PotEng = -4023.4398 E_bond = 1.5671 E_angle = 2.3303 -E_dihed = 1.0510 E_impro = 0.0000 E_vdwl = 781.8799 -E_coul = 14711.6388 E_long = -19521.9070 Press = 314.9521 -Volume = 11037.1557 -SHAKE stats (type/ave/delta) on step 835000 - 2 1.08998 1.26348e-06 - 4 0.944986 0 - 5 0.999986 6.97983e-06 - 6 109.47 0.000581633 ----------------- Step 835000 ----- CPU = 2794.5330 (sec) ---------------- -TotEng = -3391.6733 KinEng = 635.1580 Temp = 293.2326 -PotEng = -4026.8313 E_bond = 0.4038 E_angle = 2.3776 -E_dihed = 1.4327 E_impro = 0.0000 E_vdwl = 718.3234 -E_coul = 14775.7910 E_long = -19525.1598 Press = -815.8271 -Volume = 10824.9083 -SHAKE stats (type/ave/delta) on step 840000 - 2 1.09003 3.75577e-06 - 4 0.945021 0 - 5 1.00002 7.70419e-06 - 6 109.47 0.00101522 ----------------- Step 840000 ----- CPU = 2811.1948 (sec) ---------------- -TotEng = -3343.7422 KinEng = 664.9095 Temp = 306.9679 -PotEng = -4008.6517 E_bond = 0.0434 E_angle = 3.0327 -E_dihed = 0.4622 E_impro = 0.0000 E_vdwl = 717.4645 -E_coul = 14792.0035 E_long = -19521.6580 Press = -930.1611 -Volume = 11048.3198 -SHAKE stats (type/ave/delta) on step 845000 - 2 1.09002 4.78412e-07 - 4 0.945013 0 - 5 1.00002 4.94694e-06 - 6 109.47 0.000422786 ----------------- Step 845000 ----- CPU = 2827.9526 (sec) ---------------- -TotEng = -3388.4628 KinEng = 662.8083 Temp = 305.9979 -PotEng = -4051.2711 E_bond = 0.0072 E_angle = 6.0290 -E_dihed = 1.0895 E_impro = 0.0000 E_vdwl = 800.2595 -E_coul = 14664.1160 E_long = -19522.7722 Press = 220.8247 -Volume = 11012.9080 -SHAKE stats (type/ave/delta) on step 850000 - 2 1.08998 8.24369e-07 - 4 0.944985 0 - 5 0.999986 4.77486e-06 - 6 109.47 0.000576434 ----------------- Step 850000 ----- CPU = 2844.6353 (sec) ---------------- -TotEng = -3399.1144 KinEng = 645.8498 Temp = 298.1687 -PotEng = -4044.9643 E_bond = 1.5629 E_angle = 5.0187 -E_dihed = 0.3134 E_impro = 0.0000 E_vdwl = 729.6680 -E_coul = 14742.0805 E_long = -19523.6080 Press = -823.9776 -Volume = 10953.7009 -SHAKE stats (type/ave/delta) on step 855000 - 2 1.08994 3.78168e-07 - 4 0.944952 0 - 5 0.99995 4.99195e-06 - 6 109.47 0.000402244 ----------------- Step 855000 ----- CPU = 2861.7786 (sec) ---------------- -TotEng = -3355.9374 KinEng = 660.9425 Temp = 305.1365 -PotEng = -4016.8799 E_bond = 0.2145 E_angle = 4.5131 -E_dihed = 0.5124 E_impro = 0.0000 E_vdwl = 768.7153 -E_coul = 14733.7274 E_long = -19524.5626 Press = 176.7393 -Volume = 10945.5303 -SHAKE stats (type/ave/delta) on step 860000 - 2 1.08993 3.82538e-06 - 4 0.944937 0 - 5 0.999933 9.29777e-06 - 6 109.47 0.000683843 ----------------- Step 860000 ----- CPU = 2879.4933 (sec) ---------------- -TotEng = -3380.4679 KinEng = 674.2194 Temp = 311.2660 -PotEng = -4054.6873 E_bond = 0.2493 E_angle = 3.4538 -E_dihed = 2.2306 E_impro = 0.0000 E_vdwl = 786.3830 -E_coul = 14676.3542 E_long = -19523.3582 Press = 302.3681 -Volume = 10750.4872 -SHAKE stats (type/ave/delta) on step 865000 - 2 1.08993 7.66382e-07 - 4 0.944942 0 - 5 0.99994 4.39248e-06 - 6 109.47 0.000399899 ----------------- Step 865000 ----- CPU = 2896.4419 (sec) ---------------- -TotEng = -3396.1616 KinEng = 648.8092 Temp = 299.5349 -PotEng = -4044.9708 E_bond = 0.0861 E_angle = 2.9846 -E_dihed = 1.1578 E_impro = 0.0000 E_vdwl = 827.3768 -E_coul = 14648.7877 E_long = -19525.3639 Press = 1029.3324 -Volume = 10982.3059 -SHAKE stats (type/ave/delta) on step 870000 - 2 1.08999 5.35942e-07 - 4 0.944992 0 - 5 0.999993 4.1067e-06 - 6 109.47 0.000375542 ----------------- Step 870000 ----- CPU = 2913.8423 (sec) ---------------- -TotEng = -3366.4929 KinEng = 676.0949 Temp = 312.1319 -PotEng = -4042.5878 E_bond = 0.1002 E_angle = 4.5305 -E_dihed = 1.7458 E_impro = 0.0000 E_vdwl = 829.5263 -E_coul = 14645.9688 E_long = -19524.4594 Press = 1053.0604 -Volume = 10950.6117 -SHAKE stats (type/ave/delta) on step 875000 - 2 1.09002 2.13218e-06 - 4 0.945013 0 - 5 1.00001 1.10822e-05 - 6 109.47 0.00102011 ----------------- Step 875000 ----- CPU = 2930.8452 (sec) ---------------- -TotEng = -3365.7521 KinEng = 655.6795 Temp = 302.7067 -PotEng = -4021.4316 E_bond = 0.6889 E_angle = 5.0118 -E_dihed = 1.0455 E_impro = 0.0000 E_vdwl = 803.3346 -E_coul = 14694.9116 E_long = -19526.4239 Press = 1041.7591 -Volume = 10772.7447 -SHAKE stats (type/ave/delta) on step 880000 - 2 1.09 8.62648e-07 - 4 0.945 0 - 5 1 6.32997e-06 - 6 109.47 0.0003784 ----------------- Step 880000 ----- CPU = 2946.2883 (sec) ---------------- -TotEng = -3416.3368 KinEng = 660.8594 Temp = 305.0981 -PotEng = -4077.1962 E_bond = 0.1186 E_angle = 6.3307 -E_dihed = 0.3171 E_impro = 0.0000 E_vdwl = 787.1343 -E_coul = 14655.6827 E_long = -19526.7795 Press = -52.1980 -Volume = 10975.7571 -SHAKE stats (type/ave/delta) on step 885000 - 2 1.09011 8.98832e-07 - 4 0.945096 0 - 5 1.0001 3.94661e-06 - 6 109.47 0.00043648 ----------------- Step 885000 ----- CPU = 2961.8374 (sec) ---------------- -TotEng = -3339.2835 KinEng = 652.5110 Temp = 301.2439 -PotEng = -3991.7946 E_bond = 0.0835 E_angle = 3.3808 -E_dihed = 0.5090 E_impro = 0.0000 E_vdwl = 743.3199 -E_coul = 14782.5855 E_long = -19521.6734 Press = -360.8154 -Volume = 11153.6926 -SHAKE stats (type/ave/delta) on step 890000 - 2 1.09003 9.04918e-07 - 4 0.945027 0 - 5 1.00003 1.02931e-05 - 6 109.47 0.000772613 ----------------- Step 890000 ----- CPU = 2977.4911 (sec) ---------------- -TotEng = -3330.3319 KinEng = 700.4795 Temp = 323.3895 -PotEng = -4030.8115 E_bond = 0.8813 E_angle = 2.6862 -E_dihed = 0.2658 E_impro = 0.0000 E_vdwl = 786.7229 -E_coul = 14704.2768 E_long = -19525.6444 Press = 700.4613 -Volume = 10748.1581 -SHAKE stats (type/ave/delta) on step 895000 - 2 1.08998 3.6334e-06 - 4 0.944979 0 - 5 0.999978 2.04112e-05 - 6 109.47 0.00137142 ----------------- Step 895000 ----- CPU = 2993.2628 (sec) ---------------- -TotEng = -3323.2480 KinEng = 659.5385 Temp = 304.4883 -PotEng = -3982.7865 E_bond = 0.2286 E_angle = 6.3246 -E_dihed = 1.1963 E_impro = 0.0000 E_vdwl = 753.1129 -E_coul = 14779.7408 E_long = -19523.3897 Press = -0.2900 -Volume = 11022.3231 -SHAKE stats (type/ave/delta) on step 900000 - 2 1.08982 1.21114e-06 - 4 0.94484 0 - 5 0.999831 8.24672e-06 - 6 109.47 0.000744494 ----------------- Step 900000 ----- CPU = 3008.9736 (sec) ---------------- -TotEng = -3370.2701 KinEng = 638.5510 Temp = 294.7990 -PotEng = -4008.8211 E_bond = 0.2334 E_angle = 6.3404 -E_dihed = 0.0535 E_impro = 0.0000 E_vdwl = 789.4961 -E_coul = 14718.2217 E_long = -19523.1662 Press = 896.2731 -Volume = 10721.3799 -SHAKE stats (type/ave/delta) on step 905000 - 2 1.08995 1.36016e-06 - 4 0.944955 0 - 5 0.999953 5.42864e-06 - 6 109.47 0.000459895 ----------------- Step 905000 ----- CPU = 3026.2908 (sec) ---------------- -TotEng = -3342.1722 KinEng = 655.9521 Temp = 302.8326 -PotEng = -3998.1244 E_bond = 2.0261 E_angle = 2.1543 -E_dihed = 0.3387 E_impro = 0.0000 E_vdwl = 705.1080 -E_coul = 14817.6152 E_long = -19525.3667 Press = -1134.3627 -Volume = 10880.3568 -SHAKE stats (type/ave/delta) on step 910000 - 2 1.08998 4.77723e-07 - 4 0.94498 0 - 5 0.99998 4.15679e-06 - 6 109.47 0.000374166 ----------------- Step 910000 ----- CPU = 3043.3274 (sec) ---------------- -TotEng = -3373.2460 KinEng = 654.7839 Temp = 302.2933 -PotEng = -4028.0299 E_bond = 0.6764 E_angle = 5.3499 -E_dihed = 0.1099 E_impro = 0.0000 E_vdwl = 771.0362 -E_coul = 14717.8987 E_long = -19523.1010 Press = -171.3745 -Volume = 11039.3952 -SHAKE stats (type/ave/delta) on step 915000 - 2 1.08998 2.33036e-06 - 4 0.944983 0 - 5 0.999984 6.17526e-06 - 6 109.47 0.000535575 ----------------- Step 915000 ----- CPU = 3060.3707 (sec) ---------------- -TotEng = -3374.2133 KinEng = 663.3616 Temp = 306.2533 -PotEng = -4037.5748 E_bond = 0.1058 E_angle = 3.9855 -E_dihed = 0.1763 E_impro = 0.0000 E_vdwl = 781.2041 -E_coul = 14699.6347 E_long = -19522.6812 Press = 192.8056 -Volume = 10969.8227 -SHAKE stats (type/ave/delta) on step 920000 - 2 1.09014 7.75105e-07 - 4 0.945121 0 - 5 1.00013 6.18893e-06 - 6 109.47 0.00044119 ----------------- Step 920000 ----- CPU = 3077.3589 (sec) ---------------- -TotEng = -3411.3514 KinEng = 623.0429 Temp = 287.6394 -PotEng = -4034.3943 E_bond = 0.7169 E_angle = 3.5028 -E_dihed = 1.3868 E_impro = 0.0000 E_vdwl = 796.9499 -E_coul = 14685.1734 E_long = -19522.1241 Press = 965.7775 -Volume = 10706.3957 -SHAKE stats (type/ave/delta) on step 925000 - 2 1.08994 5.11895e-07 - 4 0.944949 0 - 5 0.999947 4.89733e-06 - 6 109.47 0.000392949 ----------------- Step 925000 ----- CPU = 3094.3782 (sec) ---------------- -TotEng = -3366.1960 KinEng = 649.0804 Temp = 299.6601 -PotEng = -4015.2764 E_bond = 0.3137 E_angle = 3.1558 -E_dihed = 0.1832 E_impro = 0.0000 E_vdwl = 746.8274 -E_coul = 14758.8880 E_long = -19524.6445 Press = -478.2571 -Volume = 11082.1812 -SHAKE stats (type/ave/delta) on step 930000 - 2 1.09001 8.33978e-07 - 4 0.945007 0 - 5 1.00001 6.22718e-06 - 6 109.47 0.000472862 ----------------- Step 930000 ----- CPU = 3111.2415 (sec) ---------------- -TotEng = -3391.8134 KinEng = 642.4998 Temp = 296.6220 -PotEng = -4034.3132 E_bond = 0.6822 E_angle = 1.8260 -E_dihed = 2.8833 E_impro = 0.0000 E_vdwl = 853.4415 -E_coul = 14631.2899 E_long = -19524.4361 Press = 1310.8264 -Volume = 11030.8262 -SHAKE stats (type/ave/delta) on step 935000 - 2 1.09008 5.19961e-07 - 4 0.94507 0 - 5 1.00007 4.82742e-06 - 6 109.47 0.000384126 ----------------- Step 935000 ----- CPU = 3127.8817 (sec) ---------------- -TotEng = -3457.3454 KinEng = 603.2355 Temp = 278.4950 -PotEng = -4060.5810 E_bond = 0.5367 E_angle = 2.9704 -E_dihed = 0.5201 E_impro = 0.0000 E_vdwl = 756.7493 -E_coul = 14703.3282 E_long = -19524.6856 Press = -614.4755 -Volume = 10938.7274 -SHAKE stats (type/ave/delta) on step 940000 - 2 1.09008 8.56593e-08 - 4 0.945069 0 - 5 1.00007 3.61621e-06 - 6 109.47 0.000419929 ----------------- Step 940000 ----- CPU = 3144.3115 (sec) ---------------- -TotEng = -3353.5149 KinEng = 642.2855 Temp = 296.5231 -PotEng = -3995.8004 E_bond = 0.5559 E_angle = 5.2623 -E_dihed = 0.1437 E_impro = 0.0000 E_vdwl = 760.0951 -E_coul = 14761.5401 E_long = -19523.3975 Press = -43.1378 -Volume = 11023.7315 -SHAKE stats (type/ave/delta) on step 945000 - 2 1.09003 4.66318e-07 - 4 0.945023 0 - 5 1.00002 4.11794e-06 - 6 109.47 0.00039822 ----------------- Step 945000 ----- CPU = 3160.7836 (sec) ---------------- -TotEng = -3400.0876 KinEng = 604.8033 Temp = 279.2188 -PotEng = -4004.8909 E_bond = 0.1003 E_angle = 4.1677 -E_dihed = 0.7397 E_impro = 0.0000 E_vdwl = 761.8688 -E_coul = 14752.0676 E_long = -19523.8349 Press = -315.6216 -Volume = 11111.5390 -SHAKE stats (type/ave/delta) on step 950000 - 2 1.09013 6.33881e-06 - 4 0.945118 0 - 5 1.00012 1.05549e-05 - 6 109.47 0.00154802 ----------------- Step 950000 ----- CPU = 3177.4249 (sec) ---------------- -TotEng = -3363.9380 KinEng = 689.6167 Temp = 318.3745 -PotEng = -4053.5547 E_bond = 0.6843 E_angle = 5.0815 -E_dihed = 0.2892 E_impro = 0.0000 E_vdwl = 746.7959 -E_coul = 14719.8440 E_long = -19526.2496 Press = -521.7596 -Volume = 10963.0504 -SHAKE stats (type/ave/delta) on step 955000 - 2 1.08999 1.54268e-06 - 4 0.944988 0 - 5 0.999989 6.76013e-06 - 6 109.47 0.000615191 ----------------- Step 955000 ----- CPU = 3194.4090 (sec) ---------------- -TotEng = -3397.9521 KinEng = 638.7729 Temp = 294.9015 -PotEng = -4036.7250 E_bond = 0.2387 E_angle = 5.3141 -E_dihed = 0.4905 E_impro = 0.0000 E_vdwl = 748.3423 -E_coul = 14734.3037 E_long = -19525.4142 Press = -621.1441 -Volume = 11011.9054 -SHAKE stats (type/ave/delta) on step 960000 - 2 1.08999 1.506e-06 - 4 0.944992 0 - 5 0.999993 6.15893e-06 - 6 109.47 0.000526955 ----------------- Step 960000 ----- CPU = 3211.8487 (sec) ---------------- -TotEng = -3400.9778 KinEng = 658.9920 Temp = 304.2360 -PotEng = -4059.9698 E_bond = 1.3533 E_angle = 2.9441 -E_dihed = 0.2100 E_impro = 0.0000 E_vdwl = 818.3035 -E_coul = 14641.4416 E_long = -19524.2222 Press = 700.8954 -Volume = 10875.6193 -SHAKE stats (type/ave/delta) on step 965000 - 2 1.08998 3.78615e-06 - 4 0.944981 0 - 5 0.999979 5.8408e-06 - 6 109.47 0.000831224 ----------------- Step 965000 ----- CPU = 3228.1315 (sec) ---------------- -TotEng = -3386.4450 KinEng = 637.5171 Temp = 294.3217 -PotEng = -4023.9622 E_bond = 0.1587 E_angle = 5.9088 -E_dihed = 1.0456 E_impro = 0.0000 E_vdwl = 789.8700 -E_coul = 14702.1048 E_long = -19523.0500 Press = 306.5202 -Volume = 10894.0080 -SHAKE stats (type/ave/delta) on step 970000 - 2 1.09005 5.9106e-06 - 4 0.945047 0 - 5 1.00005 1.28707e-05 - 6 109.47 0.000995616 ----------------- Step 970000 ----- CPU = 3245.2262 (sec) ---------------- -TotEng = -3440.5933 KinEng = 641.7637 Temp = 296.2822 -PotEng = -4082.3570 E_bond = 0.8048 E_angle = 6.7757 -E_dihed = 2.1596 E_impro = 0.0000 E_vdwl = 732.5946 -E_coul = 14701.5723 E_long = -19526.2640 Press = -1179.8510 -Volume = 10908.5634 -SHAKE stats (type/ave/delta) on step 975000 - 2 1.08998 3.0767e-06 - 4 0.94498 0 - 5 0.999982 9.25485e-06 - 6 109.47 0.000720288 ----------------- Step 975000 ----- CPU = 3262.0415 (sec) ---------------- -TotEng = -3317.1708 KinEng = 678.3182 Temp = 313.1583 -PotEng = -3995.4889 E_bond = 6.2728 E_angle = 7.1562 -E_dihed = 2.5611 E_impro = 0.0000 E_vdwl = 744.4281 -E_coul = 14767.8965 E_long = -19523.8037 Press = -437.9984 -Volume = 10907.4808 -SHAKE stats (type/ave/delta) on step 980000 - 2 1.09004 5.42291e-07 - 4 0.945037 0 - 5 1.00004 3.42452e-06 - 6 109.47 0.000380795 ----------------- Step 980000 ----- CPU = 3279.2142 (sec) ---------------- -TotEng = -3329.4174 KinEng = 688.4877 Temp = 317.8532 -PotEng = -4017.9051 E_bond = 1.4227 E_angle = 4.7828 -E_dihed = 1.8336 E_impro = 0.0000 E_vdwl = 750.8665 -E_coul = 14746.4104 E_long = -19523.2211 Press = -244.6664 -Volume = 11055.0860 -SHAKE stats (type/ave/delta) on step 985000 - 2 1.08988 2.29157e-06 - 4 0.944898 0 - 5 0.999893 9.72062e-06 - 6 109.47 0.0009346 ----------------- Step 985000 ----- CPU = 3296.3301 (sec) ---------------- -TotEng = -3356.9617 KinEng = 683.7414 Temp = 315.6620 -PotEng = -4040.7030 E_bond = 0.4169 E_angle = 5.6816 -E_dihed = 0.3756 E_impro = 0.0000 E_vdwl = 761.6914 -E_coul = 14715.3906 E_long = -19524.2592 Press = -592.2044 -Volume = 11357.5348 -SHAKE stats (type/ave/delta) on step 990000 - 2 1.09007 1.82742e-06 - 4 0.94506 0 - 5 1.00006 7.23065e-06 - 6 109.47 0.000522376 ----------------- Step 990000 ----- CPU = 3313.3272 (sec) ---------------- -TotEng = -3366.1447 KinEng = 635.0322 Temp = 293.1745 -PotEng = -4001.1769 E_bond = 0.2429 E_angle = 7.4957 -E_dihed = 0.9367 E_impro = 0.0000 E_vdwl = 725.8902 -E_coul = 14789.0544 E_long = -19524.7968 Press = -412.4462 -Volume = 10767.4879 -SHAKE stats (type/ave/delta) on step 995000 - 2 1.09001 3.00407e-06 - 4 0.945012 0 - 5 1.00001 9.2454e-06 - 6 109.47 0.000849454 ----------------- Step 995000 ----- CPU = 3329.9916 (sec) ---------------- -TotEng = -3397.5895 KinEng = 652.4218 Temp = 301.2027 -PotEng = -4050.0113 E_bond = 0.3135 E_angle = 4.6724 -E_dihed = 0.2348 E_impro = 0.0000 E_vdwl = 785.6046 -E_coul = 14683.3220 E_long = -19524.1585 Press = 119.0939 -Volume = 10937.9559 -SHAKE stats (type/ave/delta) on step 1000000 - 2 1.09002 1.36639e-06 - 4 0.94502 0 - 5 1.00002 4.99386e-06 - 6 109.47 0.000516248 ----------------- Step 1000000 ----- CPU = 3346.9507 (sec) ---------------- -TotEng = -3380.8802 KinEng = 642.9298 Temp = 296.8206 -PotEng = -4023.8100 E_bond = 0.0074 E_angle = 5.7883 -E_dihed = 0.8911 E_impro = 0.0000 E_vdwl = 752.4104 -E_coul = 14742.8641 E_long = -19525.7713 Press = -308.5799 -Volume = 11125.0815 -SHAKE stats (type/ave/delta) on step 1005000 - 2 1.09005 2.28211e-06 - 4 0.945045 0 - 5 1.00005 1.75358e-05 - 6 109.47 0.00149769 ----------------- Step 1005000 ----- CPU = 3362.7873 (sec) ---------------- -TotEng = -3368.0281 KinEng = 650.8883 Temp = 300.4948 -PotEng = -4018.9164 E_bond = 0.1499 E_angle = 4.8405 -E_dihed = 1.4136 E_impro = 0.0000 E_vdwl = 756.3772 -E_coul = 14738.2925 E_long = -19519.9901 Press = -395.4399 -Volume = 11077.4945 -SHAKE stats (type/ave/delta) on step 1010000 - 2 1.08988 2.4016e-06 - 4 0.944899 0 - 5 0.999894 6.46558e-06 - 6 109.47 0.000594353 ----------------- Step 1010000 ----- CPU = 3378.4770 (sec) ---------------- -TotEng = -3398.4506 KinEng = 642.8748 Temp = 296.7952 -PotEng = -4041.3254 E_bond = 0.2911 E_angle = 3.8428 -E_dihed = 0.6425 E_impro = 0.0000 E_vdwl = 743.0159 -E_coul = 14738.3983 E_long = -19527.5159 Press = -793.9780 -Volume = 11168.7927 -SHAKE stats (type/ave/delta) on step 1015000 - 2 1.09005 9.75408e-07 - 4 0.945044 0 - 5 1.00005 5.163e-06 - 6 109.47 0.000506878 ----------------- Step 1015000 ----- CPU = 3394.2259 (sec) ---------------- -TotEng = -3397.3610 KinEng = 631.7916 Temp = 291.6784 -PotEng = -4029.1526 E_bond = 0.1051 E_angle = 6.1331 -E_dihed = 0.5446 E_impro = 0.0000 E_vdwl = 771.9679 -E_coul = 14717.7420 E_long = -19525.6453 Press = -51.7216 -Volume = 11147.8820 -SHAKE stats (type/ave/delta) on step 1020000 - 2 1.08998 5.53921e-07 - 4 0.944981 0 - 5 0.999981 4.82816e-06 - 6 109.47 0.000430157 ----------------- Step 1020000 ----- CPU = 3409.7974 (sec) ---------------- -TotEng = -3404.3977 KinEng = 665.7679 Temp = 307.3642 -PotEng = -4070.1656 E_bond = 0.3144 E_angle = 3.5774 -E_dihed = 0.9551 E_impro = 0.0000 E_vdwl = 777.3560 -E_coul = 14671.1321 E_long = -19523.5006 Press = 68.1536 -Volume = 10844.1973 -SHAKE stats (type/ave/delta) on step 1025000 - 2 1.08985 5.23429e-06 - 4 0.944868 0 - 5 0.999862 7.48555e-06 - 6 109.47 0.000953885 ----------------- Step 1025000 ----- CPU = 3425.5786 (sec) ---------------- -TotEng = -3364.0236 KinEng = 664.8132 Temp = 306.9235 -PotEng = -4028.8368 E_bond = 0.1305 E_angle = 4.4480 -E_dihed = 0.2024 E_impro = 0.0000 E_vdwl = 771.0231 -E_coul = 14720.0976 E_long = -19524.7384 Press = 348.8909 -Volume = 10752.7136 -SHAKE stats (type/ave/delta) on step 1030000 - 2 1.09004 6.34576e-07 - 4 0.945038 0 - 5 1.00004 6.15974e-06 - 6 109.47 0.000419683 ----------------- Step 1030000 ----- CPU = 3442.7976 (sec) ---------------- -TotEng = -3350.5503 KinEng = 642.1776 Temp = 296.4733 -PotEng = -3992.7279 E_bond = 0.8846 E_angle = 3.9627 -E_dihed = 0.2099 E_impro = 0.0000 E_vdwl = 732.8094 -E_coul = 14792.0858 E_long = -19522.6803 Press = -829.7627 -Volume = 11297.1988 -SHAKE stats (type/ave/delta) on step 1035000 - 2 1.09011 2.02482e-07 - 4 0.945098 0 - 5 1.0001 4.15356e-06 - 6 109.47 0.000415249 ----------------- Step 1035000 ----- CPU = 3459.6868 (sec) ---------------- -TotEng = -3387.4099 KinEng = 637.4743 Temp = 294.3020 -PotEng = -4024.8843 E_bond = 0.4378 E_angle = 4.6235 -E_dihed = 1.2997 E_impro = 0.0000 E_vdwl = 862.3947 -E_coul = 14630.8725 E_long = -19524.5125 Press = 2063.8693 -Volume = 10828.0933 -SHAKE stats (type/ave/delta) on step 1040000 - 2 1.09015 1.80267e-06 - 4 0.945131 2.88658e-15 - 5 1.00014 6.02072e-06 - 6 109.47 0.000832158 ----------------- Step 1040000 ----- CPU = 3476.3050 (sec) ---------------- -TotEng = -3396.5195 KinEng = 661.6677 Temp = 305.4713 -PotEng = -4058.1872 E_bond = 1.4169 E_angle = 5.5218 -E_dihed = 0.8288 E_impro = 0.0000 E_vdwl = 720.1897 -E_coul = 14738.8871 E_long = -19525.0315 Press = -802.0783 -Volume = 10768.8187 -SHAKE stats (type/ave/delta) on step 1045000 - 2 1.08994 4.62007e-07 - 4 0.944944 0 - 5 0.999945 5.94254e-06 - 6 109.47 0.000460563 ----------------- Step 1045000 ----- CPU = 3493.3031 (sec) ---------------- -TotEng = -3354.8448 KinEng = 639.4938 Temp = 295.2343 -PotEng = -3994.3386 E_bond = 0.6262 E_angle = 2.5661 -E_dihed = 1.0200 E_impro = 0.0000 E_vdwl = 744.2747 -E_coul = 14781.6909 E_long = -19524.5165 Press = -267.2702 -Volume = 11097.2857 -SHAKE stats (type/ave/delta) on step 1050000 - 2 1.09002 1.77688e-06 - 4 0.945015 0 - 5 1.00002 6.21124e-06 - 6 109.47 0.0005613 ----------------- Step 1050000 ----- CPU = 3510.1616 (sec) ---------------- -TotEng = -3354.1464 KinEng = 670.3131 Temp = 309.4626 -PotEng = -4024.4594 E_bond = 0.1596 E_angle = 3.5052 -E_dihed = 0.1054 E_impro = 0.0000 E_vdwl = 717.1682 -E_coul = 14780.8763 E_long = -19526.2740 Press = -842.5363 -Volume = 10942.8533 -SHAKE stats (type/ave/delta) on step 1055000 - 2 1.09 1.01191e-06 - 4 0.945002 0 - 5 1 4.26392e-06 - 6 109.47 0.00041179 ----------------- Step 1055000 ----- CPU = 3527.2751 (sec) ---------------- -TotEng = -3314.4991 KinEng = 661.6376 Temp = 305.4574 -PotEng = -3976.1367 E_bond = 0.9339 E_angle = 5.1167 -E_dihed = 1.1705 E_impro = 0.0000 E_vdwl = 751.7626 -E_coul = 14786.9876 E_long = -19522.1081 Press = -148.8833 -Volume = 10998.6827 -SHAKE stats (type/ave/delta) on step 1060000 - 2 1.09005 5.95885e-07 - 4 0.94504 0 - 5 1.00004 3.80838e-06 - 6 109.47 0.00038487 ----------------- Step 1060000 ----- CPU = 3544.5725 (sec) ---------------- -TotEng = -3423.5602 KinEng = 634.2410 Temp = 292.8092 -PotEng = -4057.8012 E_bond = 0.2930 E_angle = 4.6402 -E_dihed = 0.0771 E_impro = 0.0000 E_vdwl = 818.6353 -E_coul = 14639.3509 E_long = -19520.7976 Press = 1171.2943 -Volume = 10782.0686 -SHAKE stats (type/ave/delta) on step 1065000 - 2 1.08997 2.44085e-06 - 4 0.94497 0 - 5 0.999976 1.01829e-05 - 6 109.47 0.000910404 ----------------- Step 1065000 ----- CPU = 3561.6927 (sec) ---------------- -TotEng = -3362.1703 KinEng = 663.6927 Temp = 306.4062 -PotEng = -4025.8630 E_bond = 0.7454 E_angle = 4.6698 -E_dihed = 2.3126 E_impro = 0.0000 E_vdwl = 836.7001 -E_coul = 14650.6348 E_long = -19520.9258 Press = 1358.0191 -Volume = 10970.5863 -SHAKE stats (type/ave/delta) on step 1070000 - 2 1.09021 4.54347e-06 - 4 0.945179 0 - 5 1.00019 1.47392e-05 - 6 109.47 0.00106416 ----------------- Step 1070000 ----- CPU = 3578.6747 (sec) ---------------- -TotEng = -3353.9716 KinEng = 655.0782 Temp = 302.4291 -PotEng = -4009.0499 E_bond = 0.0775 E_angle = 4.0392 -E_dihed = 0.5474 E_impro = 0.0000 E_vdwl = 820.6281 -E_coul = 14689.5257 E_long = -19523.8678 Press = 1265.5476 -Volume = 10870.8990 -SHAKE stats (type/ave/delta) on step 1075000 - 2 1.09007 1.22088e-07 - 4 0.945059 0 - 5 1.00006 4.16374e-06 - 6 109.47 0.000363854 ----------------- Step 1075000 ----- CPU = 3595.2990 (sec) ---------------- -TotEng = -3370.5180 KinEng = 636.8734 Temp = 294.0245 -PotEng = -4007.3914 E_bond = 0.8454 E_angle = 3.4771 -E_dihed = 0.3834 E_impro = 0.0000 E_vdwl = 748.7550 -E_coul = 14764.4846 E_long = -19525.3370 Press = -3.6569 -Volume = 10770.8368 -SHAKE stats (type/ave/delta) on step 1080000 - 2 1.09005 1.84602e-06 - 4 0.945039 0 - 5 1.00004 4.03631e-06 - 6 109.47 0.000452812 ----------------- Step 1080000 ----- CPU = 3611.8915 (sec) ---------------- -TotEng = -3411.4353 KinEng = 664.1013 Temp = 306.5948 -PotEng = -4075.5366 E_bond = 0.1564 E_angle = 2.4868 -E_dihed = 0.0771 E_impro = 0.0000 E_vdwl = 744.8894 -E_coul = 14699.8593 E_long = -19523.0056 Press = -717.9998 -Volume = 10936.6727 -SHAKE stats (type/ave/delta) on step 1085000 - 2 1.08994 1.99746e-06 - 4 0.94495 0 - 5 0.999948 5.1267e-06 - 6 109.47 0.000534221 ----------------- Step 1085000 ----- CPU = 3628.4136 (sec) ---------------- -TotEng = -3407.9067 KinEng = 628.1334 Temp = 289.9895 -PotEng = -4036.0400 E_bond = 1.7512 E_angle = 5.2693 -E_dihed = 0.1399 E_impro = 0.0000 E_vdwl = 737.7778 -E_coul = 14744.0619 E_long = -19525.0403 Press = -928.6973 -Volume = 11113.9154 -SHAKE stats (type/ave/delta) on step 1090000 - 2 1.09004 1.09389e-07 - 4 0.945032 0 - 5 1.00004 4.71993e-06 - 6 109.47 0.000385644 ----------------- Step 1090000 ----- CPU = 3644.8244 (sec) ---------------- -TotEng = -3359.9355 KinEng = 649.6762 Temp = 299.9352 -PotEng = -4009.6117 E_bond = 0.6470 E_angle = 1.7693 -E_dihed = 0.4077 E_impro = 0.0000 E_vdwl = 726.8899 -E_coul = 14783.8351 E_long = -19523.1606 Press = -1032.0813 -Volume = 11058.0274 -SHAKE stats (type/ave/delta) on step 1095000 - 2 1.09011 1.05272e-06 - 4 0.945095 0 - 5 1.0001 7.41993e-06 - 6 109.47 0.000595947 ----------------- Step 1095000 ----- CPU = 3661.2963 (sec) ---------------- -TotEng = -3360.2672 KinEng = 645.0979 Temp = 297.8215 -PotEng = -4005.3651 E_bond = 0.6765 E_angle = 2.8551 -E_dihed = 1.1523 E_impro = 0.0000 E_vdwl = 756.9637 -E_coul = 14755.9489 E_long = -19522.9616 Press = 212.5139 -Volume = 10814.8951 -SHAKE stats (type/ave/delta) on step 1100000 - 2 1.09015 9.60795e-07 - 4 0.945128 0 - 5 1.00014 1.00661e-05 - 6 109.47 0.000859949 ----------------- Step 1100000 ----- CPU = 3677.6927 (sec) ---------------- -TotEng = -3421.4263 KinEng = 620.4160 Temp = 286.4267 -PotEng = -4041.8422 E_bond = 0.8236 E_angle = 1.7683 -E_dihed = 0.4642 E_impro = 0.0000 E_vdwl = 739.9825 -E_coul = 14740.6369 E_long = -19525.5177 Press = -765.4208 -Volume = 11020.4243 -SHAKE stats (type/ave/delta) on step 1105000 - 2 1.09017 8.81341e-07 - 4 0.945146 0 - 5 1.00016 7.17078e-06 - 6 109.47 0.00059813 ----------------- Step 1105000 ----- CPU = 3694.3674 (sec) ---------------- -TotEng = -3417.7116 KinEng = 645.6801 Temp = 298.0903 -PotEng = -4063.3917 E_bond = 0.0800 E_angle = 4.5605 -E_dihed = 0.1916 E_impro = 0.0000 E_vdwl = 827.1166 -E_coul = 14629.4474 E_long = -19524.7879 Press = 1281.4883 -Volume = 10754.0974 -SHAKE stats (type/ave/delta) on step 1110000 - 2 1.08993 8.52954e-07 - 4 0.944939 0 - 5 0.999936 5.1912e-06 - 6 109.47 0.000505847 ----------------- Step 1110000 ----- CPU = 3710.7762 (sec) ---------------- -TotEng = -3417.4796 KinEng = 659.2545 Temp = 304.3572 -PotEng = -4076.7341 E_bond = 0.1612 E_angle = 2.1875 -E_dihed = 1.0976 E_impro = 0.0000 E_vdwl = 829.1904 -E_coul = 14617.4785 E_long = -19526.8493 Press = 1011.8701 -Volume = 10902.8054 -SHAKE stats (type/ave/delta) on step 1115000 - 2 1.09 2.61116e-06 - 4 0.944999 0 - 5 1 6.21941e-06 - 6 109.47 0.000602474 ----------------- Step 1115000 ----- CPU = 3726.8416 (sec) ---------------- -TotEng = -3403.0641 KinEng = 643.2728 Temp = 296.9790 -PotEng = -4046.3370 E_bond = 0.0305 E_angle = 0.9890 -E_dihed = 0.0482 E_impro = 0.0000 E_vdwl = 780.0950 -E_coul = 14697.1673 E_long = -19524.6670 Press = 134.4408 -Volume = 10960.3891 -SHAKE stats (type/ave/delta) on step 1120000 - 2 1.09015 1.37766e-06 - 4 0.945129 0 - 5 1.00014 1.09699e-05 - 6 109.47 0.000946912 ----------------- Step 1120000 ----- CPU = 3742.9833 (sec) ---------------- -TotEng = -3345.8560 KinEng = 648.6672 Temp = 299.4693 -PotEng = -3994.5232 E_bond = 0.3345 E_angle = 3.9107 -E_dihed = 0.0159 E_impro = 0.0000 E_vdwl = 753.0092 -E_coul = 14771.9709 E_long = -19523.7644 Press = 82.9457 -Volume = 10935.2445 -SHAKE stats (type/ave/delta) on step 1125000 - 2 1.09009 3.1776e-07 - 4 0.945081 0 - 5 1.00009 4.85195e-06 - 6 109.47 0.000422418 ----------------- Step 1125000 ----- CPU = 3759.1323 (sec) ---------------- -TotEng = -3347.5456 KinEng = 655.2565 Temp = 302.5114 -PotEng = -4002.8021 E_bond = 0.2165 E_angle = 2.7227 -E_dihed = 0.1174 E_impro = 0.0000 E_vdwl = 746.8605 -E_coul = 14769.6161 E_long = -19522.3353 Press = -656.6968 -Volume = 11319.2121 -SHAKE stats (type/ave/delta) on step 1130000 - 2 1.09001 1.2166e-06 - 4 0.945008 0 - 5 1.00001 9.93435e-06 - 6 109.47 0.000960865 ----------------- Step 1130000 ----- CPU = 3773.6464 (sec) ---------------- -TotEng = -3317.9947 KinEng = 683.7072 Temp = 315.6462 -PotEng = -4001.7020 E_bond = 0.1041 E_angle = 2.4532 -E_dihed = 0.5045 E_impro = 0.0000 E_vdwl = 767.7836 -E_coul = 14750.5757 E_long = -19523.1230 Press = 233.6592 -Volume = 10990.4343 -SHAKE stats (type/ave/delta) on step 1135000 - 2 1.0899 1.55534e-06 - 4 0.944911 0 - 5 0.999907 7.4891e-06 - 6 109.47 0.000965492 ----------------- Step 1135000 ----- CPU = 3788.5856 (sec) ---------------- -TotEng = -3278.9889 KinEng = 689.6615 Temp = 318.3951 -PotEng = -3968.6504 E_bond = 0.8713 E_angle = 1.5618 -E_dihed = 0.8980 E_impro = 0.0000 E_vdwl = 744.2355 -E_coul = 14807.5968 E_long = -19523.8138 Press = -90.6912 -Volume = 11188.5728 -SHAKE stats (type/ave/delta) on step 1140000 - 2 1.09001 7.89211e-07 - 4 0.94501 0 - 5 1.00001 7.87719e-06 - 6 109.47 0.000709081 ----------------- Step 1140000 ----- CPU = 3803.4972 (sec) ---------------- -TotEng = -3376.6841 KinEng = 658.3397 Temp = 303.9349 -PotEng = -4035.0238 E_bond = 0.5197 E_angle = 1.9383 -E_dihed = 1.7520 E_impro = 0.0000 E_vdwl = 755.7191 -E_coul = 14732.2802 E_long = -19527.2331 Press = -626.7310 -Volume = 11335.3883 -SHAKE stats (type/ave/delta) on step 1145000 - 2 1.09001 2.31218e-06 - 4 0.945011 0 - 5 1.00001 9.91219e-06 - 6 109.47 0.000744213 ----------------- Step 1145000 ----- CPU = 3818.6372 (sec) ---------------- -TotEng = -3369.6232 KinEng = 659.4521 Temp = 304.4484 -PotEng = -4029.0753 E_bond = 0.0864 E_angle = 3.4773 -E_dihed = 0.0931 E_impro = 0.0000 E_vdwl = 736.7010 -E_coul = 14754.1339 E_long = -19523.5670 Press = -705.7880 -Volume = 11145.8573 -SHAKE stats (type/ave/delta) on step 1150000 - 2 1.09012 5.95695e-07 - 4 0.945106 0 - 5 1.00011 4.59104e-06 - 6 109.47 0.000453891 ----------------- Step 1150000 ----- CPU = 3833.8689 (sec) ---------------- -TotEng = -3402.3865 KinEng = 643.0995 Temp = 296.8989 -PotEng = -4045.4861 E_bond = 0.3145 E_angle = 4.2090 -E_dihed = 0.2101 E_impro = 0.0000 E_vdwl = 745.4433 -E_coul = 14728.4950 E_long = -19524.1579 Press = -512.2855 -Volume = 10862.5251 -SHAKE stats (type/ave/delta) on step 1155000 - 2 1.09006 1.99516e-06 - 4 0.945054 0 - 5 1.00006 6.82667e-06 - 6 109.47 0.000631343 ----------------- Step 1155000 ----- CPU = 3850.6738 (sec) ---------------- -TotEng = -3362.0023 KinEng = 667.5919 Temp = 308.2063 -PotEng = -4029.5942 E_bond = 0.8336 E_angle = 2.2560 -E_dihed = 0.5763 E_impro = 0.0000 E_vdwl = 716.7467 -E_coul = 14773.8438 E_long = -19523.8506 Press = -827.0709 -Volume = 10886.4316 -SHAKE stats (type/ave/delta) on step 1160000 - 2 1.08997 2.27911e-07 - 4 0.944977 0 - 5 0.999977 5.19428e-06 - 6 109.47 0.000375749 ----------------- Step 1160000 ----- CPU = 3868.0002 (sec) ---------------- -TotEng = -3394.9746 KinEng = 665.1052 Temp = 307.0583 -PotEng = -4060.0797 E_bond = 0.7784 E_angle = 3.2608 -E_dihed = 0.1957 E_impro = 0.0000 E_vdwl = 775.2830 -E_coul = 14685.1739 E_long = -19524.7715 Press = -436.7963 -Volume = 11127.0798 -SHAKE stats (type/ave/delta) on step 1165000 - 2 1.09013 3.88519e-06 - 4 0.945114 0 - 5 1.00012 1.0571e-05 - 6 109.47 0.00103742 ----------------- Step 1165000 ----- CPU = 3885.4376 (sec) ---------------- -TotEng = -3353.9048 KinEng = 664.3244 Temp = 306.6978 -PotEng = -4018.2292 E_bond = 0.1325 E_angle = 1.5694 -E_dihed = 1.3635 E_impro = 0.0000 E_vdwl = 779.4191 -E_coul = 14723.1888 E_long = -19523.9025 Press = 270.0670 -Volume = 10945.6937 -SHAKE stats (type/ave/delta) on step 1170000 - 2 1.09005 3.8644e-07 - 4 0.945042 0 - 5 1.00004 4.62041e-06 - 6 109.47 0.000431258 ----------------- Step 1170000 ----- CPU = 3902.8129 (sec) ---------------- -TotEng = -3351.1922 KinEng = 647.7170 Temp = 299.0307 -PotEng = -3998.9092 E_bond = 1.2157 E_angle = 2.8447 -E_dihed = 0.4480 E_impro = 0.0000 E_vdwl = 793.8338 -E_coul = 14726.1766 E_long = -19523.4280 Press = 1202.8579 -Volume = 10832.0432 -SHAKE stats (type/ave/delta) on step 1175000 - 2 1.08993 6.85517e-08 - 4 0.944937 0 - 5 0.999935 4.32741e-06 - 6 109.47 0.000393249 ----------------- Step 1175000 ----- CPU = 3919.7021 (sec) ---------------- -TotEng = -3338.5948 KinEng = 644.4915 Temp = 297.5415 -PotEng = -3983.0862 E_bond = 0.1460 E_angle = 3.4820 -E_dihed = 2.2367 E_impro = 0.0000 E_vdwl = 769.8728 -E_coul = 14765.5052 E_long = -19524.3289 Press = 189.9822 -Volume = 11129.9930 -SHAKE stats (type/ave/delta) on step 1180000 - 2 1.09007 3.85074e-06 - 4 0.945058 0 - 5 1.00006 8.18303e-06 - 6 109.47 0.000905731 ----------------- Step 1180000 ----- CPU = 3936.6338 (sec) ---------------- -TotEng = -3440.3838 KinEng = 617.0614 Temp = 284.8779 -PotEng = -4057.4451 E_bond = 0.0156 E_angle = 2.6014 -E_dihed = 1.1745 E_impro = 0.0000 E_vdwl = 768.5778 -E_coul = 14694.5487 E_long = -19524.3629 Press = -508.2528 -Volume = 11152.3109 -SHAKE stats (type/ave/delta) on step 1185000 - 2 1.08975 3.05759e-07 - 4 0.944783 0 - 5 0.999771 5.22351e-06 - 6 109.47 0.000449342 ----------------- Step 1185000 ----- CPU = 3953.3810 (sec) ---------------- -TotEng = -3434.4232 KinEng = 643.0579 Temp = 296.8797 -PotEng = -4077.4811 E_bond = 0.5322 E_angle = 3.0963 -E_dihed = 0.7799 E_impro = 0.0000 E_vdwl = 806.4463 -E_coul = 14635.9017 E_long = -19524.2375 Press = 523.7623 -Volume = 10842.4295 -SHAKE stats (type/ave/delta) on step 1190000 - 2 1.08996 1.35018e-07 - 4 0.944969 0 - 5 0.999968 3.88259e-06 - 6 109.47 0.00035344 ----------------- Step 1190000 ----- CPU = 3969.9602 (sec) ---------------- -TotEng = -3352.7426 KinEng = 640.3305 Temp = 295.6206 -PotEng = -3993.0731 E_bond = 1.3545 E_angle = 3.0150 -E_dihed = 0.2696 E_impro = 0.0000 E_vdwl = 755.1235 -E_coul = 14768.3223 E_long = -19521.1581 Press = -32.5688 -Volume = 10830.6377 -SHAKE stats (type/ave/delta) on step 1195000 - 2 1.09006 1.2336e-06 - 4 0.945054 0 - 5 1.00006 5.83057e-06 - 6 109.47 0.000598144 ----------------- Step 1195000 ----- CPU = 3987.1232 (sec) ---------------- -TotEng = -3374.4941 KinEng = 645.5365 Temp = 298.0240 -PotEng = -4020.0306 E_bond = 0.1162 E_angle = 3.1464 -E_dihed = 1.9957 E_impro = 0.0000 E_vdwl = 859.3429 -E_coul = 14637.4732 E_long = -19522.1050 Press = 1840.6059 -Volume = 10955.5015 -SHAKE stats (type/ave/delta) on step 1200000 - 2 1.09005 1.55661e-06 - 4 0.945047 0 - 5 1.00005 7.80357e-06 - 6 109.47 0.000830719 ----------------- Step 1200000 ----- CPU = 4004.2648 (sec) ---------------- -TotEng = -3432.7880 KinEng = 615.7996 Temp = 284.2954 -PotEng = -4048.5877 E_bond = 0.0331 E_angle = 4.1294 -E_dihed = 1.3062 E_impro = 0.0000 E_vdwl = 795.6827 -E_coul = 14675.0404 E_long = -19524.7794 Press = 246.8172 -Volume = 11011.1431 -SHAKE stats (type/ave/delta) on step 1205000 - 2 1.08991 1.90617e-06 - 4 0.944921 0 - 5 0.999916 7.52115e-06 - 6 109.47 0.00054864 ----------------- Step 1205000 ----- CPU = 4021.1778 (sec) ---------------- -TotEng = -3428.4699 KinEng = 638.2607 Temp = 294.6650 -PotEng = -4066.7306 E_bond = 0.0328 E_angle = 3.5389 -E_dihed = 0.3174 E_impro = 0.0000 E_vdwl = 815.5641 -E_coul = 14639.0603 E_long = -19525.2441 Press = 725.0779 -Volume = 10821.1486 -SHAKE stats (type/ave/delta) on step 1210000 - 2 1.08992 3.90509e-06 - 4 0.944933 0 - 5 0.999931 1.41585e-05 - 6 109.47 0.00114954 ----------------- Step 1210000 ----- CPU = 4038.3378 (sec) ---------------- -TotEng = -3366.9977 KinEng = 680.7991 Temp = 314.3037 -PotEng = -4047.7968 E_bond = 3.1787 E_angle = 2.8881 -E_dihed = 0.6284 E_impro = 0.0000 E_vdwl = 804.0782 -E_coul = 14669.4564 E_long = -19528.0267 Press = 664.5450 -Volume = 10872.0865 -SHAKE stats (type/ave/delta) on step 1215000 - 2 1.0901 9.34809e-07 - 4 0.945083 0 - 5 1.00009 8.55721e-06 - 6 109.47 0.000978487 ----------------- Step 1215000 ----- CPU = 4055.4015 (sec) ---------------- -TotEng = -3413.1750 KinEng = 631.8620 Temp = 291.7109 -PotEng = -4045.0370 E_bond = 0.1899 E_angle = 3.9574 -E_dihed = 0.5934 E_impro = 0.0000 E_vdwl = 743.9580 -E_coul = 14732.6945 E_long = -19526.4303 Press = -1056.0550 -Volume = 11187.1426 -SHAKE stats (type/ave/delta) on step 1220000 - 2 1.08998 2.22955e-07 - 4 0.944983 0 - 5 0.999983 4.06522e-06 - 6 109.47 0.000394718 ----------------- Step 1220000 ----- CPU = 4072.2433 (sec) ---------------- -TotEng = -3363.4336 KinEng = 636.7840 Temp = 293.9832 -PotEng = -4000.2176 E_bond = 0.5144 E_angle = 2.2920 -E_dihed = 1.4148 E_impro = 0.0000 E_vdwl = 772.9700 -E_coul = 14744.3724 E_long = -19521.7812 Press = -3.0309 -Volume = 11146.2365 -SHAKE stats (type/ave/delta) on step 1225000 - 2 1.08992 2.28149e-06 - 4 0.944936 0 - 5 0.999931 8.10461e-06 - 6 109.47 0.000861011 ----------------- Step 1225000 ----- CPU = 4089.0746 (sec) ---------------- -TotEng = -3310.2750 KinEng = 632.8706 Temp = 292.1766 -PotEng = -3943.1456 E_bond = 0.5021 E_angle = 4.2250 -E_dihed = 0.4347 E_impro = 0.0000 E_vdwl = 709.6361 -E_coul = 14863.5973 E_long = -19521.5408 Press = -832.7902 -Volume = 11310.5194 -SHAKE stats (type/ave/delta) on step 1230000 - 2 1.09012 9.77114e-07 - 4 0.945101 0 - 5 1.00011 5.4716e-06 - 6 109.47 0.000506292 ----------------- Step 1230000 ----- CPU = 4105.6861 (sec) ---------------- -TotEng = -3448.3081 KinEng = 614.3877 Temp = 283.6436 -PotEng = -4062.6958 E_bond = 0.0962 E_angle = 2.9398 -E_dihed = 0.6297 E_impro = 0.0000 E_vdwl = 753.2477 -E_coul = 14704.5917 E_long = -19524.2008 Press = -540.8856 -Volume = 10904.4334 -SHAKE stats (type/ave/delta) on step 1235000 - 2 1.08987 4.4363e-08 - 4 0.944889 1.33227e-15 - 5 0.999883 3.51542e-06 - 6 109.47 0.00034192 ----------------- Step 1235000 ----- CPU = 4122.5502 (sec) ---------------- -TotEng = -3355.4063 KinEng = 626.7252 Temp = 289.3394 -PotEng = -3982.1316 E_bond = 0.8245 E_angle = 4.2592 -E_dihed = 0.4020 E_impro = 0.0000 E_vdwl = 723.4166 -E_coul = 14812.9143 E_long = -19523.9483 Press = -787.8209 -Volume = 11056.4205 -SHAKE stats (type/ave/delta) on step 1240000 - 2 1.09004 1.62134e-06 - 4 0.945038 0 - 5 1.00004 7.50698e-06 - 6 109.47 0.00065819 ----------------- Step 1240000 ----- CPU = 4139.2230 (sec) ---------------- -TotEng = -3404.5529 KinEng = 643.9167 Temp = 297.2762 -PotEng = -4048.4696 E_bond = 0.8233 E_angle = 1.5767 -E_dihed = 1.4224 E_impro = 0.0000 E_vdwl = 778.4402 -E_coul = 14692.2048 E_long = -19522.9370 Press = -368.7618 -Volume = 11076.6397 -SHAKE stats (type/ave/delta) on step 1245000 - 2 1.0901 1.18988e-06 - 4 0.945088 0 - 5 1.00009 7.06542e-06 - 6 109.47 0.000578272 ----------------- Step 1245000 ----- CPU = 4156.9302 (sec) ---------------- -TotEng = -3358.4374 KinEng = 668.4023 Temp = 308.5804 -PotEng = -4026.8397 E_bond = 0.0349 E_angle = 2.6226 -E_dihed = 2.0269 E_impro = 0.0000 E_vdwl = 779.7504 -E_coul = 14711.6407 E_long = -19522.9153 Press = 269.0784 -Volume = 11029.1468 -SHAKE stats (type/ave/delta) on step 1250000 - 2 1.09001 4.08812e-07 - 4 0.945013 0 - 5 1.00001 4.83964e-06 - 6 109.47 0.000627478 ----------------- Step 1250000 ----- CPU = 4173.8584 (sec) ---------------- -TotEng = -3396.9100 KinEng = 616.4603 Temp = 284.6005 -PotEng = -4013.3703 E_bond = 0.0871 E_angle = 3.2873 -E_dihed = 0.4459 E_impro = 0.0000 E_vdwl = 738.0644 -E_coul = 14769.3917 E_long = -19524.6467 Press = -462.7226 -Volume = 10954.1448 -SHAKE stats (type/ave/delta) on step 1255000 - 2 1.08996 3.18455e-06 - 4 0.944961 0 - 5 0.99996 7.76084e-06 - 6 109.47 0.000573823 ----------------- Step 1255000 ----- CPU = 4189.6736 (sec) ---------------- -TotEng = -3300.0040 KinEng = 681.8152 Temp = 314.7728 -PotEng = -3981.8192 E_bond = 0.1994 E_angle = 0.8537 -E_dihed = 0.3805 E_impro = 0.0000 E_vdwl = 735.6348 -E_coul = 14804.1021 E_long = -19522.9898 Press = 83.8927 -Volume = 10846.0186 -SHAKE stats (type/ave/delta) on step 1260000 - 2 1.0901 1.7297e-07 - 4 0.945084 0 - 5 1.00009 4.39922e-06 - 6 109.47 0.000440403 ----------------- Step 1260000 ----- CPU = 4205.1004 (sec) ---------------- -TotEng = -3366.5969 KinEng = 670.7657 Temp = 309.6716 -PotEng = -4037.3626 E_bond = 0.0650 E_angle = 2.5157 -E_dihed = 0.3666 E_impro = 0.0000 E_vdwl = 770.0267 -E_coul = 14713.4353 E_long = -19523.7719 Press = 17.2912 -Volume = 11025.0905 -SHAKE stats (type/ave/delta) on step 1265000 - 2 1.08988 4.30788e-07 - 4 0.944894 0 - 5 0.999889 4.31999e-06 - 6 109.47 0.000522542 ----------------- Step 1265000 ----- CPU = 4220.8694 (sec) ---------------- -TotEng = -3358.7946 KinEng = 646.7310 Temp = 298.5755 -PotEng = -4005.5255 E_bond = 0.5896 E_angle = 3.9604 -E_dihed = 0.3155 E_impro = 0.0000 E_vdwl = 766.8548 -E_coul = 14748.3282 E_long = -19525.5741 Press = 31.0163 -Volume = 11191.9174 -SHAKE stats (type/ave/delta) on step 1270000 - 2 1.09008 1.05021e-06 - 4 0.945072 0 - 5 1.00008 4.92497e-06 - 6 109.47 0.000512309 ----------------- Step 1270000 ----- CPU = 4236.8395 (sec) ---------------- -TotEng = -3404.8662 KinEng = 603.2607 Temp = 278.5066 -PotEng = -4008.1269 E_bond = 1.3177 E_angle = 3.2413 -E_dihed = 0.1091 E_impro = 0.0000 E_vdwl = 713.3396 -E_coul = 14798.3596 E_long = -19524.4943 Press = -762.6219 -Volume = 10817.6026 -SHAKE stats (type/ave/delta) on step 1275000 - 2 1.0901 4.18774e-07 - 4 0.945088 0 - 5 1.00009 4.20178e-06 - 6 109.47 0.000405846 ----------------- Step 1275000 ----- CPU = 4252.0985 (sec) ---------------- -TotEng = -3349.5121 KinEng = 671.5350 Temp = 310.0267 -PotEng = -4021.0471 E_bond = 0.0409 E_angle = 2.7198 -E_dihed = 1.0659 E_impro = 0.0000 E_vdwl = 722.2452 -E_coul = 14777.3812 E_long = -19524.5001 Press = -782.5402 -Volume = 10970.1084 -SHAKE stats (type/ave/delta) on step 1280000 - 2 1.09002 1.92913e-07 - 4 0.945013 0 - 5 1.00001 6.00802e-06 - 6 109.47 0.000487247 ----------------- Step 1280000 ----- CPU = 4269.3413 (sec) ---------------- -TotEng = -3370.9088 KinEng = 636.7982 Temp = 293.9898 -PotEng = -4007.7070 E_bond = 0.2342 E_angle = 1.8030 -E_dihed = 1.3353 E_impro = 0.0000 E_vdwl = 769.9800 -E_coul = 14742.1660 E_long = -19523.2256 Press = 39.5798 -Volume = 11071.8725 -SHAKE stats (type/ave/delta) on step 1285000 - 2 1.08999 8.68274e-07 - 4 0.94499 0 - 5 0.99999 6.60066e-06 - 6 109.47 0.000492576 ----------------- Step 1285000 ----- CPU = 4286.3242 (sec) ---------------- -TotEng = -3372.3959 KinEng = 601.3654 Temp = 277.6316 -PotEng = -3973.7613 E_bond = 0.4417 E_angle = 3.0061 -E_dihed = 1.3510 E_impro = 0.0000 E_vdwl = 747.5010 -E_coul = 14800.6466 E_long = -19526.7078 Press = 37.8027 -Volume = 10898.9260 -SHAKE stats (type/ave/delta) on step 1290000 - 2 1.09008 1.29895e-06 - 4 0.945066 0 - 5 1.00007 9.17541e-06 - 6 109.47 0.000679462 ----------------- Step 1290000 ----- CPU = 4303.1605 (sec) ---------------- -TotEng = -3401.3438 KinEng = 652.9587 Temp = 301.4506 -PotEng = -4054.3025 E_bond = 0.2086 E_angle = 1.0594 -E_dihed = 1.4038 E_impro = 0.0000 E_vdwl = 839.6515 -E_coul = 14624.9719 E_long = -19521.5977 Press = 1193.6775 -Volume = 11030.3710 -SHAKE stats (type/ave/delta) on step 1295000 - 2 1.0899 2.19594e-06 - 4 0.944914 0 - 5 0.999909 6.34776e-06 - 6 109.47 0.00057944 ----------------- Step 1295000 ----- CPU = 4320.2636 (sec) ---------------- -TotEng = -3409.5114 KinEng = 631.5804 Temp = 291.5809 -PotEng = -4041.0918 E_bond = 0.0983 E_angle = 2.4228 -E_dihed = 0.6114 E_impro = 0.0000 E_vdwl = 821.8726 -E_coul = 14657.7191 E_long = -19523.8161 Press = 677.7524 -Volume = 11161.5110 -SHAKE stats (type/ave/delta) on step 1300000 - 2 1.08987 2.92274e-08 - 4 0.944886 0 - 5 0.999881 3.59305e-06 - 6 109.47 0.000388752 ----------------- Step 1300000 ----- CPU = 4337.3004 (sec) ---------------- -TotEng = -3388.2119 KinEng = 663.7957 Temp = 306.4537 -PotEng = -4052.0077 E_bond = 0.7724 E_angle = 1.8747 -E_dihed = 0.1514 E_impro = 0.0000 E_vdwl = 702.5228 -E_coul = 14768.8225 E_long = -19526.1515 Press = -1495.3392 -Volume = 11105.7317 -SHAKE stats (type/ave/delta) on step 1305000 - 2 1.09004 1.44458e-06 - 4 0.945035 0 - 5 1.00004 9.11316e-06 - 6 109.47 0.000956039 ----------------- Step 1305000 ----- CPU = 4354.3805 (sec) ---------------- -TotEng = -3374.2736 KinEng = 677.4380 Temp = 312.7519 -PotEng = -4051.7115 E_bond = 0.0053 E_angle = 3.1638 -E_dihed = 0.0552 E_impro = 0.0000 E_vdwl = 825.0973 -E_coul = 14646.0044 E_long = -19526.0375 Press = 1263.3179 -Volume = 10840.2249 -SHAKE stats (type/ave/delta) on step 1310000 - 2 1.09 7.58293e-07 - 4 0.945002 0 - 5 1 6.791e-06 - 6 109.47 0.000593519 ----------------- Step 1310000 ----- CPU = 4370.9939 (sec) ---------------- -TotEng = -3358.5108 KinEng = 645.3641 Temp = 297.9444 -PotEng = -4003.8749 E_bond = 0.2219 E_angle = 3.2818 -E_dihed = 0.5688 E_impro = 0.0000 E_vdwl = 797.3032 -E_coul = 14718.4346 E_long = -19523.6851 Press = 1142.1313 -Volume = 10805.3630 -SHAKE stats (type/ave/delta) on step 1315000 - 2 1.09016 8.899e-08 - 4 0.945135 0 - 5 1.00014 4.84576e-06 - 6 109.47 0.000392312 ----------------- Step 1315000 ----- CPU = 4387.9602 (sec) ---------------- -TotEng = -3389.0775 KinEng = 655.0895 Temp = 302.4343 -PotEng = -4044.1670 E_bond = 0.0556 E_angle = 3.2950 -E_dihed = 1.3327 E_impro = 0.0000 E_vdwl = 785.9210 -E_coul = 14689.7059 E_long = -19524.4772 Press = 202.7210 -Volume = 10894.5020 -SHAKE stats (type/ave/delta) on step 1320000 - 2 1.09 1.97156e-07 - 4 0.945004 0 - 5 1.00001 4.33459e-06 - 6 109.47 0.00035969 ----------------- Step 1320000 ----- CPU = 4405.1330 (sec) ---------------- -TotEng = -3396.5958 KinEng = 628.2032 Temp = 290.0218 -PotEng = -4024.7991 E_bond = 0.0122 E_angle = 1.2455 -E_dihed = 0.1500 E_impro = 0.0000 E_vdwl = 774.2510 -E_coul = 14723.3027 E_long = -19523.7605 Press = -62.1255 -Volume = 10956.6996 -SHAKE stats (type/ave/delta) on step 1325000 - 2 1.08992 3.81649e-07 - 4 0.944934 0 - 5 0.999931 3.95944e-06 - 6 109.47 0.000436194 ----------------- Step 1325000 ----- CPU = 4422.1562 (sec) ---------------- -TotEng = -3409.8751 KinEng = 643.9679 Temp = 297.2998 -PotEng = -4053.8430 E_bond = 0.0654 E_angle = 3.4542 -E_dihed = 1.1140 E_impro = 0.0000 E_vdwl = 798.6754 -E_coul = 14667.4979 E_long = -19524.6498 Press = 600.3952 -Volume = 10828.6717 -SHAKE stats (type/ave/delta) on step 1330000 - 2 1.08987 3.09042e-07 - 4 0.944888 0 - 5 0.999882 5.49447e-06 - 6 109.47 0.000438491 ----------------- Step 1330000 ----- CPU = 4439.0890 (sec) ---------------- -TotEng = -3394.9435 KinEng = 648.6166 Temp = 299.4460 -PotEng = -4043.5601 E_bond = 0.2427 E_angle = 3.8453 -E_dihed = 0.3357 E_impro = 0.0000 E_vdwl = 773.1061 -E_coul = 14704.2935 E_long = -19525.3834 Press = 26.1081 -Volume = 11010.8100 -SHAKE stats (type/ave/delta) on step 1335000 - 2 1.08997 4.35631e-07 - 4 0.944975 0 - 5 0.999975 8.87548e-06 - 6 109.47 0.000752162 ----------------- Step 1335000 ----- CPU = 4455.7106 (sec) ---------------- -TotEng = -3385.1159 KinEng = 662.5788 Temp = 305.8919 -PotEng = -4047.6947 E_bond = 0.0249 E_angle = 1.3358 -E_dihed = 0.1530 E_impro = 0.0000 E_vdwl = 818.4754 -E_coul = 14657.9894 E_long = -19525.6732 Press = 678.5986 -Volume = 11107.9052 -SHAKE stats (type/ave/delta) on step 1340000 - 2 1.09005 3.75217e-07 - 4 0.94504 0 - 5 1.00004 6.70945e-06 - 6 109.47 0.000497285 ----------------- Step 1340000 ----- CPU = 4472.7382 (sec) ---------------- -TotEng = -3373.1718 KinEng = 625.0280 Temp = 288.5559 -PotEng = -3998.1998 E_bond = 0.2068 E_angle = 2.6163 -E_dihed = 0.9711 E_impro = 0.0000 E_vdwl = 732.2858 -E_coul = 14788.5478 E_long = -19522.8277 Press = -781.7386 -Volume = 11092.8430 -SHAKE stats (type/ave/delta) on step 1345000 - 2 1.08994 2.14471e-06 - 4 0.944951 0 - 5 0.99995 1.18852e-05 - 6 109.47 0.000903288 ----------------- Step 1345000 ----- CPU = 4490.2295 (sec) ---------------- -TotEng = -3392.4963 KinEng = 659.8885 Temp = 304.6499 -PotEng = -4052.3848 E_bond = 0.2884 E_angle = 1.7768 -E_dihed = 1.1153 E_impro = 0.0000 E_vdwl = 760.4937 -E_coul = 14708.8691 E_long = -19524.9281 Press = 6.1259 -Volume = 10874.9385 -SHAKE stats (type/ave/delta) on step 1350000 - 2 1.09006 2.14158e-07 - 4 0.945051 0 - 5 1.00006 5.47193e-06 - 6 109.47 0.00048341 ----------------- Step 1350000 ----- CPU = 4508.0957 (sec) ---------------- -TotEng = -3324.3880 KinEng = 676.6744 Temp = 312.3994 -PotEng = -4001.0625 E_bond = 0.3416 E_angle = 3.2621 -E_dihed = 2.0130 E_impro = 0.0000 E_vdwl = 766.6475 -E_coul = 14752.0150 E_long = -19525.3418 Press = 354.7391 -Volume = 10986.8841 -SHAKE stats (type/ave/delta) on step 1355000 - 2 1.09004 5.07508e-07 - 4 0.945033 0 - 5 1.00004 6.68179e-06 - 6 109.47 0.000505901 ----------------- Step 1355000 ----- CPU = 4525.4123 (sec) ---------------- -TotEng = -3425.7828 KinEng = 640.4597 Temp = 295.6802 -PotEng = -4066.2424 E_bond = 0.3771 E_angle = 4.7012 -E_dihed = 0.9286 E_impro = 0.0000 E_vdwl = 784.4393 -E_coul = 14668.4489 E_long = -19525.1375 Press = 60.9959 -Volume = 10914.4476 -SHAKE stats (type/ave/delta) on step 1360000 - 2 1.09005 3.72105e-07 - 4 0.945045 1.55431e-15 - 5 1.00005 4.30472e-06 - 6 109.47 0.000471234 ----------------- Step 1360000 ----- CPU = 4542.7691 (sec) ---------------- -TotEng = -3375.1432 KinEng = 624.2282 Temp = 288.1866 -PotEng = -3999.3714 E_bond = 0.4632 E_angle = 2.4394 -E_dihed = 0.8092 E_impro = 0.0000 E_vdwl = 758.1828 -E_coul = 14762.4586 E_long = -19523.7246 Press = 220.0010 -Volume = 10840.4386 -SHAKE stats (type/ave/delta) on step 1365000 - 2 1.08991 2.48592e-08 - 4 0.944923 0 - 5 0.999919 3.76875e-06 - 6 109.47 0.000368054 ----------------- Step 1365000 ----- CPU = 4559.6532 (sec) ---------------- -TotEng = -3390.0966 KinEng = 638.4445 Temp = 294.7499 -PotEng = -4028.5411 E_bond = 0.2335 E_angle = 2.8228 -E_dihed = 0.2555 E_impro = 0.0000 E_vdwl = 721.5508 -E_coul = 14769.2887 E_long = -19522.6922 Press = -1251.4196 -Volume = 11165.7429 -SHAKE stats (type/ave/delta) on step 1370000 - 2 1.09001 3.39557e-06 - 4 0.945007 0 - 5 1.00001 1.17028e-05 - 6 109.47 0.00117554 ----------------- Step 1370000 ----- CPU = 4576.6546 (sec) ---------------- -TotEng = -3420.6295 KinEng = 642.6974 Temp = 296.7133 -PotEng = -4063.3269 E_bond = 0.6258 E_angle = 2.4262 -E_dihed = 0.7189 E_impro = 0.0000 E_vdwl = 787.6060 -E_coul = 14670.7554 E_long = -19525.4592 Press = -220.2636 -Volume = 10956.9468 -SHAKE stats (type/ave/delta) on step 1375000 - 2 1.08991 3.25416e-06 - 4 0.94492 0 - 5 0.999916 1.20094e-05 - 6 109.47 0.00102788 ----------------- Step 1375000 ----- CPU = 4593.9191 (sec) ---------------- -TotEng = -3400.3885 KinEng = 644.8817 Temp = 297.7217 -PotEng = -4045.2703 E_bond = 0.4451 E_angle = 1.3267 -E_dihed = 0.4456 E_impro = 0.0000 E_vdwl = 779.3241 -E_coul = 14699.0513 E_long = -19525.8630 Press = 301.3961 -Volume = 10749.7449 -SHAKE stats (type/ave/delta) on step 1380000 - 2 1.09 1.64445e-06 - 4 0.944998 0 - 5 0.999999 1.20416e-05 - 6 109.47 0.000889876 ----------------- Step 1380000 ----- CPU = 4609.7559 (sec) ---------------- -TotEng = -3360.1285 KinEng = 663.7787 Temp = 306.4459 -PotEng = -4023.9072 E_bond = 0.3058 E_angle = 3.4502 -E_dihed = 0.5401 E_impro = 0.0000 E_vdwl = 750.9643 -E_coul = 14747.8573 E_long = -19527.0251 Press = -237.7572 -Volume = 10899.9656 -SHAKE stats (type/ave/delta) on step 1385000 - 2 1.09005 3.27207e-07 - 4 0.945041 0 - 5 1.00004 3.92462e-06 - 6 109.47 0.000415633 ----------------- Step 1385000 ----- CPU = 4625.2963 (sec) ---------------- -TotEng = -3416.8812 KinEng = 602.8244 Temp = 278.3052 -PotEng = -4019.7055 E_bond = 1.6254 E_angle = 1.5316 -E_dihed = 0.0645 E_impro = 0.0000 E_vdwl = 831.3295 -E_coul = 14669.5776 E_long = -19523.8341 Press = 1094.1906 -Volume = 10962.7219 -SHAKE stats (type/ave/delta) on step 1390000 - 2 1.08986 5.80596e-07 - 4 0.94488 0 - 5 0.999875 7.85413e-06 - 6 109.47 0.000730982 ----------------- Step 1390000 ----- CPU = 4640.9710 (sec) ---------------- -TotEng = -3400.9652 KinEng = 639.4508 Temp = 295.2145 -PotEng = -4040.4160 E_bond = 1.2215 E_angle = 3.1093 -E_dihed = 0.3841 E_impro = 0.0000 E_vdwl = 762.7342 -E_coul = 14717.1042 E_long = -19524.9693 Press = 62.5977 -Volume = 10880.8133 -SHAKE stats (type/ave/delta) on step 1395000 - 2 1.08996 2.7506e-06 - 4 0.944966 0 - 5 0.999965 8.41156e-06 - 6 109.47 0.00094845 ----------------- Step 1395000 ----- CPU = 4656.5670 (sec) ---------------- -TotEng = -3325.4631 KinEng = 657.2473 Temp = 303.4305 -PotEng = -3982.7104 E_bond = 1.6928 E_angle = 3.5340 -E_dihed = 0.3853 E_impro = 0.0000 E_vdwl = 724.0868 -E_coul = 14812.2621 E_long = -19524.6715 Press = -474.9155 -Volume = 11013.1475 -SHAKE stats (type/ave/delta) on step 1400000 - 2 1.09001 5.2214e-06 - 4 0.945012 0 - 5 1.00001 1.04497e-05 - 6 109.47 0.00107383 ----------------- Step 1400000 ----- CPU = 4672.3936 (sec) ---------------- -TotEng = -3355.3051 KinEng = 633.0816 Temp = 292.2740 -PotEng = -3988.3867 E_bond = 1.2555 E_angle = 4.3261 -E_dihed = 0.3512 E_impro = 0.0000 E_vdwl = 726.6919 -E_coul = 14803.6033 E_long = -19524.6148 Press = -612.5750 -Volume = 11106.4078 -SHAKE stats (type/ave/delta) on step 1405000 - 2 1.09008 1.11108e-06 - 4 0.945073 0 - 5 1.00008 4.61028e-06 - 6 109.47 0.00049374 ----------------- Step 1405000 ----- CPU = 4689.8652 (sec) ---------------- -TotEng = -3422.5056 KinEng = 643.9113 Temp = 297.2737 -PotEng = -4066.4170 E_bond = 0.1601 E_angle = 3.4045 -E_dihed = 0.1044 E_impro = 0.0000 E_vdwl = 736.4199 -E_coul = 14718.8020 E_long = -19525.3079 Press = -854.2788 -Volume = 10939.7927 -SHAKE stats (type/ave/delta) on step 1410000 - 2 1.09002 1.23548e-06 - 4 0.945019 0 - 5 1.00002 1.26958e-05 - 6 109.47 0.0010397 ----------------- Step 1410000 ----- CPU = 4706.8642 (sec) ---------------- -TotEng = -3378.0358 KinEng = 648.1587 Temp = 299.2346 -PotEng = -4026.1945 E_bond = 0.2518 E_angle = 2.6359 -E_dihed = 0.4034 E_impro = 0.0000 E_vdwl = 761.3072 -E_coul = 14732.4942 E_long = -19523.2871 Press = -58.7040 -Volume = 11074.1753 -SHAKE stats (type/ave/delta) on step 1415000 - 2 1.09001 1.0039e-07 - 4 0.945012 0 - 5 1.00001 3.46393e-06 - 6 109.47 0.000358513 ----------------- Step 1415000 ----- CPU = 4723.9790 (sec) ---------------- -TotEng = -3333.4819 KinEng = 646.8765 Temp = 298.6427 -PotEng = -3980.3585 E_bond = 0.5555 E_angle = 5.2926 -E_dihed = 0.2285 E_impro = 0.0000 E_vdwl = 715.5711 -E_coul = 14822.6289 E_long = -19524.6350 Press = -538.5154 -Volume = 11019.4324 -SHAKE stats (type/ave/delta) on step 1420000 - 2 1.08997 7.05015e-07 - 4 0.944972 0 - 5 0.999973 6.21325e-06 - 6 109.47 0.000660283 ----------------- Step 1420000 ----- CPU = 4741.0269 (sec) ---------------- -TotEng = -3358.3918 KinEng = 659.5778 Temp = 304.5065 -PotEng = -4017.9696 E_bond = 0.2407 E_angle = 2.5964 -E_dihed = 1.1375 E_impro = 0.0000 E_vdwl = 782.2809 -E_coul = 14720.6495 E_long = -19524.8746 Press = 272.4834 -Volume = 11037.5752 -SHAKE stats (type/ave/delta) on step 1425000 - 2 1.08995 6.38143e-07 - 4 0.944958 0 - 5 0.999956 5.00387e-06 - 6 109.47 0.000499962 ----------------- Step 1425000 ----- CPU = 4758.1682 (sec) ---------------- -TotEng = -3406.0673 KinEng = 645.6609 Temp = 298.0815 -PotEng = -4051.7282 E_bond = 0.5005 E_angle = 2.9465 -E_dihed = 0.4885 E_impro = 0.0000 E_vdwl = 729.5201 -E_coul = 14743.1067 E_long = -19528.2907 Press = -766.9328 -Volume = 10991.5170 -SHAKE stats (type/ave/delta) on step 1430000 - 2 1.08987 7.59711e-07 - 4 0.944884 0 - 5 0.999878 4.12993e-06 - 6 109.47 0.000463537 ----------------- Step 1430000 ----- CPU = 4775.4867 (sec) ---------------- -TotEng = -3351.8676 KinEng = 638.8127 Temp = 294.9199 -PotEng = -3990.6803 E_bond = 0.9694 E_angle = 3.9983 -E_dihed = 0.2716 E_impro = 0.0000 E_vdwl = 781.0625 -E_coul = 14748.5703 E_long = -19525.5524 Press = 297.6394 -Volume = 10970.7291 -SHAKE stats (type/ave/delta) on step 1435000 - 2 1.0901 1.17232e-06 - 4 0.945089 0 - 5 1.00009 1.34612e-05 - 6 109.47 0.00080659 ----------------- Step 1435000 ----- CPU = 4792.7192 (sec) ---------------- -TotEng = -3343.9711 KinEng = 654.7056 Temp = 302.2571 -PotEng = -3998.6767 E_bond = 1.0140 E_angle = 2.6343 -E_dihed = 0.1458 E_impro = 0.0000 E_vdwl = 749.6446 -E_coul = 14770.7628 E_long = -19522.8781 Press = 43.9784 -Volume = 10848.3888 -SHAKE stats (type/ave/delta) on step 1440000 - 2 1.08982 1.6854e-07 - 4 0.94484 0 - 5 0.999832 3.832e-06 - 6 109.47 0.000392185 ----------------- Step 1440000 ----- CPU = 4809.3135 (sec) ---------------- -TotEng = -3356.4094 KinEng = 639.3754 Temp = 295.1796 -PotEng = -3995.7848 E_bond = 0.1284 E_angle = 3.5266 -E_dihed = 0.5434 E_impro = 0.0000 E_vdwl = 732.4788 -E_coul = 14791.4299 E_long = -19523.8918 Press = -153.4761 -Volume = 10789.1322 -SHAKE stats (type/ave/delta) on step 1445000 - 2 1.08994 3.70833e-07 - 4 0.944946 0 - 5 0.999943 7.09523e-06 - 6 109.47 0.000526918 ----------------- Step 1445000 ----- CPU = 4825.8692 (sec) ---------------- -TotEng = -3367.0791 KinEng = 648.3472 Temp = 299.3216 -PotEng = -4015.4263 E_bond = 0.6333 E_angle = 3.2564 -E_dihed = 1.3244 E_impro = 0.0000 E_vdwl = 722.2539 -E_coul = 14779.4334 E_long = -19522.3278 Press = -876.1929 -Volume = 11113.4120 -SHAKE stats (type/ave/delta) on step 1450000 - 2 1.08996 1.60063e-06 - 4 0.944962 0 - 5 0.99996 7.41796e-06 - 6 109.47 0.000838327 ----------------- Step 1450000 ----- CPU = 4842.7497 (sec) ---------------- -TotEng = -3370.6409 KinEng = 643.4919 Temp = 297.0801 -PotEng = -4014.1328 E_bond = 0.0895 E_angle = 3.0994 -E_dihed = 0.1034 E_impro = 0.0000 E_vdwl = 729.4593 -E_coul = 14774.6392 E_long = -19521.5235 Press = -534.9700 -Volume = 10963.6543 -SHAKE stats (type/ave/delta) on step 1455000 - 2 1.09003 6.07673e-07 - 4 0.945022 0 - 5 1.00002 4.25384e-06 - 6 109.47 0.000435197 ----------------- Step 1455000 ----- CPU = 4859.8795 (sec) ---------------- -TotEng = -3394.6525 KinEng = 621.7449 Temp = 287.0402 -PotEng = -4016.3974 E_bond = 0.0068 E_angle = 5.1685 -E_dihed = 0.5590 E_impro = 0.0000 E_vdwl = 732.1989 -E_coul = 14768.1469 E_long = -19522.4774 Press = -478.4633 -Volume = 10765.8624 -SHAKE stats (type/ave/delta) on step 1460000 - 2 1.09007 8.1327e-07 - 4 0.945058 0 - 5 1.00006 7.61415e-06 - 6 109.47 0.000721817 ----------------- Step 1460000 ----- CPU = 4877.4114 (sec) ---------------- -TotEng = -3322.4101 KinEng = 649.3925 Temp = 299.8042 -PotEng = -3971.8026 E_bond = 1.4254 E_angle = 3.5418 -E_dihed = 2.6750 E_impro = 0.0000 E_vdwl = 770.3438 -E_coul = 14773.3526 E_long = -19523.1412 Press = 170.8126 -Volume = 11005.0495 -SHAKE stats (type/ave/delta) on step 1465000 - 2 1.08992 2.04409e-06 - 4 0.944927 0 - 5 0.999923 7.86999e-06 - 6 109.47 0.000684125 ----------------- Step 1465000 ----- CPU = 4894.9333 (sec) ---------------- -TotEng = -3383.6505 KinEng = 651.3009 Temp = 300.6853 -PotEng = -4034.9514 E_bond = 1.1030 E_angle = 2.6562 -E_dihed = 0.5246 E_impro = 0.0000 E_vdwl = 779.2603 -E_coul = 14707.3314 E_long = -19525.8269 Press = -401.1807 -Volume = 11350.9546 -SHAKE stats (type/ave/delta) on step 1470000 - 2 1.09004 6.57081e-06 - 4 0.94504 0 - 5 1.00004 1.06818e-05 - 6 109.47 0.00106398 ----------------- Step 1470000 ----- CPU = 4912.4527 (sec) ---------------- -TotEng = -3409.3201 KinEng = 641.9119 Temp = 296.3506 -PotEng = -4051.2320 E_bond = 0.3859 E_angle = 3.3893 -E_dihed = 1.1550 E_impro = 0.0000 E_vdwl = 891.3808 -E_coul = 14577.0992 E_long = -19524.6421 Press = 2251.9562 -Volume = 10886.4966 -SHAKE stats (type/ave/delta) on step 1475000 - 2 1.09007 5.28975e-07 - 4 0.94506 0 - 5 1.00006 4.6822e-06 - 6 109.47 0.000421643 ----------------- Step 1475000 ----- CPU = 4929.1049 (sec) ---------------- -TotEng = -3417.9800 KinEng = 664.4582 Temp = 306.7596 -PotEng = -4082.4383 E_bond = 0.2469 E_angle = 3.4858 -E_dihed = 0.7325 E_impro = 0.0000 E_vdwl = 840.8882 -E_coul = 14596.3463 E_long = -19524.1380 Press = 1110.7463 -Volume = 10917.1388 -SHAKE stats (type/ave/delta) on step 1480000 - 2 1.0899 1.90139e-06 - 4 0.944909 0 - 5 0.999905 6.85708e-06 - 6 109.47 0.000838556 ----------------- Step 1480000 ----- CPU = 4946.3153 (sec) ---------------- -TotEng = -3328.3104 KinEng = 645.4105 Temp = 297.9658 -PotEng = -3973.7209 E_bond = 0.2146 E_angle = 3.2115 -E_dihed = 0.5849 E_impro = 0.0000 E_vdwl = 742.5106 -E_coul = 14804.8241 E_long = -19525.0667 Press = -328.8295 -Volume = 11122.1281 -SHAKE stats (type/ave/delta) on step 1485000 - 2 1.09003 5.67258e-07 - 4 0.945027 0 - 5 1.00003 4.49688e-06 - 6 109.47 0.000532913 ----------------- Step 1485000 ----- CPU = 4963.3290 (sec) ---------------- -TotEng = -3358.6464 KinEng = 629.9149 Temp = 290.8120 -PotEng = -3988.5613 E_bond = 1.3622 E_angle = 2.1331 -E_dihed = 0.8202 E_impro = 0.0000 E_vdwl = 774.3207 -E_coul = 14755.3133 E_long = -19522.5108 Press = 184.2674 -Volume = 11081.4422 -SHAKE stats (type/ave/delta) on step 1490000 - 2 1.08996 2.14808e-07 - 4 0.944967 0 - 5 0.999965 4.85675e-06 - 6 109.47 0.000388127 ----------------- Step 1490000 ----- CPU = 4980.1804 (sec) ---------------- -TotEng = -3398.9504 KinEng = 628.7239 Temp = 290.2622 -PotEng = -4027.6743 E_bond = 0.2037 E_angle = 2.8282 -E_dihed = 0.5355 E_impro = 0.0000 E_vdwl = 809.1112 -E_coul = 14684.4880 E_long = -19524.8409 Press = 873.4826 -Volume = 10840.9518 -SHAKE stats (type/ave/delta) on step 1495000 - 2 1.08996 3.77026e-06 - 4 0.944967 0 - 5 0.999965 1.0221e-05 - 6 109.47 0.000772567 ----------------- Step 1495000 ----- CPU = 4997.6246 (sec) ---------------- -TotEng = -3384.3494 KinEng = 645.1340 Temp = 297.8382 -PotEng = -4029.4834 E_bond = 0.1352 E_angle = 2.6831 -E_dihed = 1.4816 E_impro = 0.0000 E_vdwl = 791.6757 -E_coul = 14696.6109 E_long = -19522.0698 Press = 854.4324 -Volume = 10806.8129 -SHAKE stats (type/ave/delta) on step 1500000 - 2 1.09001 7.17839e-07 - 4 0.945011 0 - 5 1.00001 5.23802e-06 - 6 109.47 0.000464499 ----------------- Step 1500000 ----- CPU = 5015.1390 (sec) ---------------- -TotEng = -3354.9389 KinEng = 653.9768 Temp = 301.9206 -PotEng = -4008.9157 E_bond = 0.1131 E_angle = 2.3140 -E_dihed = 0.5214 E_impro = 0.0000 E_vdwl = 738.7784 -E_coul = 14774.4640 E_long = -19525.1066 Press = -605.0313 -Volume = 10986.4398 -SHAKE stats (type/ave/delta) on step 1505000 - 2 1.08989 6.13691e-07 - 4 0.944903 0 - 5 0.999898 5.42653e-06 - 6 109.47 0.000486626 ----------------- Step 1505000 ----- CPU = 5030.5307 (sec) ---------------- -TotEng = -3376.4626 KinEng = 661.3113 Temp = 305.3067 -PotEng = -4037.7738 E_bond = 0.0926 E_angle = 4.9349 -E_dihed = 0.1225 E_impro = 0.0000 E_vdwl = 791.9490 -E_coul = 14686.9486 E_long = -19521.8215 Press = 415.0097 -Volume = 10931.1483 -SHAKE stats (type/ave/delta) on step 1510000 - 2 1.09005 2.41174e-06 - 4 0.94504 0 - 5 1.00004 6.30675e-06 - 6 109.47 0.000525542 ----------------- Step 1510000 ----- CPU = 5045.7703 (sec) ---------------- -TotEng = -3320.7255 KinEng = 684.8487 Temp = 316.1732 -PotEng = -4005.5743 E_bond = 1.0861 E_angle = 1.9223 -E_dihed = 0.2186 E_impro = 0.0000 E_vdwl = 749.3604 -E_coul = 14764.6445 E_long = -19522.8061 Press = -82.9078 -Volume = 11038.7165 -SHAKE stats (type/ave/delta) on step 1515000 - 2 1.09005 1.38196e-06 - 4 0.945039 0 - 5 1.00004 7.77411e-06 - 6 109.47 0.000540192 ----------------- Step 1515000 ----- CPU = 5061.8964 (sec) ---------------- -TotEng = -3402.3280 KinEng = 651.6939 Temp = 300.8667 -PotEng = -4054.0219 E_bond = 0.2350 E_angle = 1.5727 -E_dihed = 0.6144 E_impro = 0.0000 E_vdwl = 788.5099 -E_coul = 14679.8745 E_long = -19524.8283 Press = 124.0795 -Volume = 10954.2189 -SHAKE stats (type/ave/delta) on step 1520000 - 2 1.08997 5.66371e-07 - 4 0.944977 0 - 5 0.999977 4.66791e-06 - 6 109.47 0.000370612 ----------------- Step 1520000 ----- CPU = 5077.1699 (sec) ---------------- -TotEng = -3401.7087 KinEng = 645.0606 Temp = 297.8043 -PotEng = -4046.7693 E_bond = 0.3374 E_angle = 2.8250 -E_dihed = 1.8324 E_impro = 0.0000 E_vdwl = 795.0103 -E_coul = 14678.0168 E_long = -19524.7912 Press = 336.6639 -Volume = 10869.9169 -SHAKE stats (type/ave/delta) on step 1525000 - 2 1.09003 1.26308e-06 - 4 0.945024 0 - 5 1.00003 5.18518e-06 - 6 109.47 0.000540009 ----------------- Step 1525000 ----- CPU = 5092.9874 (sec) ---------------- -TotEng = -3421.8516 KinEng = 654.2415 Temp = 302.0428 -PotEng = -4076.0930 E_bond = 0.0209 E_angle = 4.0290 -E_dihed = 0.4488 E_impro = 0.0000 E_vdwl = 755.7335 -E_coul = 14688.8657 E_long = -19525.1910 Press = -495.9556 -Volume = 10961.4870 -SHAKE stats (type/ave/delta) on step 1530000 - 2 1.09007 9.72533e-07 - 4 0.945057 0 - 5 1.00006 4.77516e-06 - 6 109.47 0.000382315 ----------------- Step 1530000 ----- CPU = 5110.2249 (sec) ---------------- -TotEng = -3376.6633 KinEng = 629.6397 Temp = 290.6849 -PotEng = -4006.3030 E_bond = 0.0515 E_angle = 5.0323 -E_dihed = 0.3560 E_impro = 0.0000 E_vdwl = 707.4266 -E_coul = 14806.1543 E_long = -19525.3237 Press = -1186.0165 -Volume = 11026.4307 -SHAKE stats (type/ave/delta) on step 1535000 - 2 1.09002 1.25252e-06 - 4 0.945013 0 - 5 1.00001 7.85404e-06 - 6 109.47 0.00057546 ----------------- Step 1535000 ----- CPU = 5127.7885 (sec) ---------------- -TotEng = -3351.5775 KinEng = 644.1015 Temp = 297.3615 -PotEng = -3995.6790 E_bond = 1.6708 E_angle = 4.2816 -E_dihed = 0.4525 E_impro = 0.0000 E_vdwl = 763.4264 -E_coul = 14758.6350 E_long = -19524.1454 Press = 118.9556 -Volume = 10936.6528 -SHAKE stats (type/ave/delta) on step 1540000 - 2 1.09002 4.15956e-06 - 4 0.945018 0 - 5 1.00002 1.40853e-05 - 6 109.47 0.00109654 ----------------- Step 1540000 ----- CPU = 5145.3100 (sec) ---------------- -TotEng = -3362.9998 KinEng = 647.7585 Temp = 299.0498 -PotEng = -4010.7583 E_bond = 1.3513 E_angle = 4.8792 -E_dihed = 0.1237 E_impro = 0.0000 E_vdwl = 734.0644 -E_coul = 14774.5022 E_long = -19525.6790 Press = -702.2453 -Volume = 11021.0540 -SHAKE stats (type/ave/delta) on step 1545000 - 2 1.09006 8.32345e-07 - 4 0.945049 0 - 5 1.00005 9.0999e-06 - 6 109.47 0.000720017 ----------------- Step 1545000 ----- CPU = 5162.5978 (sec) ---------------- -TotEng = -3358.7932 KinEng = 642.7904 Temp = 296.7562 -PotEng = -4001.5836 E_bond = 0.1292 E_angle = 3.7927 -E_dihed = 1.1797 E_impro = 0.0000 E_vdwl = 747.0911 -E_coul = 14770.9703 E_long = -19524.7466 Press = -329.3249 -Volume = 11005.0271 -SHAKE stats (type/ave/delta) on step 1550000 - 2 1.08997 1.46462e-06 - 4 0.944978 0 - 5 0.999977 6.4033e-06 - 6 109.47 0.00048735 ----------------- Step 1550000 ----- CPU = 5179.2508 (sec) ---------------- -TotEng = -3390.3277 KinEng = 642.5095 Temp = 296.6265 -PotEng = -4032.8372 E_bond = 1.2013 E_angle = 4.8178 -E_dihed = 0.2874 E_impro = 0.0000 E_vdwl = 761.1726 -E_coul = 14722.8741 E_long = -19523.1905 Press = -507.4685 -Volume = 11036.6356 -SHAKE stats (type/ave/delta) on step 1555000 - 2 1.09006 1.78344e-06 - 4 0.945055 0 - 5 1.00006 4.25633e-06 - 6 109.47 0.00043191 ----------------- Step 1555000 ----- CPU = 5196.0466 (sec) ---------------- -TotEng = -3395.4467 KinEng = 621.3050 Temp = 286.8371 -PotEng = -4016.7516 E_bond = 0.9199 E_angle = 2.6828 -E_dihed = 1.2469 E_impro = 0.0000 E_vdwl = 742.6933 -E_coul = 14759.3219 E_long = -19523.6164 Press = -971.5174 -Volume = 11215.2933 -SHAKE stats (type/ave/delta) on step 1560000 - 2 1.08994 1.95625e-07 - 4 0.94495 0 - 5 0.999948 3.76449e-06 - 6 109.47 0.000373303 ----------------- Step 1560000 ----- CPU = 5213.2564 (sec) ---------------- -TotEng = -3327.2408 KinEng = 657.6504 Temp = 303.6166 -PotEng = -3984.8913 E_bond = 0.6571 E_angle = 3.1630 -E_dihed = 0.0604 E_impro = 0.0000 E_vdwl = 731.5552 -E_coul = 14801.2480 E_long = -19521.5750 Press = -336.8712 -Volume = 10893.1580 -SHAKE stats (type/ave/delta) on step 1565000 - 2 1.08992 1.02256e-06 - 4 0.944927 0 - 5 0.999924 6.46064e-06 - 6 109.47 0.000469483 ----------------- Step 1565000 ----- CPU = 5230.3215 (sec) ---------------- -TotEng = -3367.1144 KinEng = 636.5265 Temp = 293.8644 -PotEng = -4003.6409 E_bond = 0.3875 E_angle = 5.3327 -E_dihed = 0.3803 E_impro = 0.0000 E_vdwl = 742.9999 -E_coul = 14771.3037 E_long = -19524.0451 Press = -565.0110 -Volume = 11027.9969 -SHAKE stats (type/ave/delta) on step 1570000 - 2 1.09002 1.08166e-06 - 4 0.94502 0 - 5 1.00002 4.38946e-06 - 6 109.47 0.000485266 ----------------- Step 1570000 ----- CPU = 5247.4672 (sec) ---------------- -TotEng = -3410.5421 KinEng = 627.3087 Temp = 289.6088 -PotEng = -4037.8507 E_bond = 0.1267 E_angle = 4.8651 -E_dihed = 0.1034 E_impro = 0.0000 E_vdwl = 779.1905 -E_coul = 14702.9025 E_long = -19525.0390 Press = -139.6470 -Volume = 11128.1196 -SHAKE stats (type/ave/delta) on step 1575000 - 2 1.0899 3.86243e-06 - 4 0.944915 0 - 5 0.999911 1.28388e-05 - 6 109.47 0.00127571 ----------------- Step 1575000 ----- CPU = 5264.1579 (sec) ---------------- -TotEng = -3356.0114 KinEng = 657.2858 Temp = 303.4483 -PotEng = -4013.2972 E_bond = 0.9993 E_angle = 7.2813 -E_dihed = 0.4740 E_impro = 0.0000 E_vdwl = 771.8218 -E_coul = 14731.1985 E_long = -19525.0722 Press = 13.1923 -Volume = 10984.9691 -SHAKE stats (type/ave/delta) on step 1580000 - 2 1.09008 5.02859e-06 - 4 0.945067 0 - 5 1.00007 8.28088e-06 - 6 109.47 0.00089793 ----------------- Step 1580000 ----- CPU = 5280.9832 (sec) ---------------- -TotEng = -3374.9198 KinEng = 676.7103 Temp = 312.4160 -PotEng = -4051.6301 E_bond = 0.4261 E_angle = 3.0241 -E_dihed = 0.1661 E_impro = 0.0000 E_vdwl = 786.1752 -E_coul = 14682.1335 E_long = -19523.5551 Press = 428.2540 -Volume = 10844.2728 -SHAKE stats (type/ave/delta) on step 1585000 - 2 1.08997 6.91658e-07 - 4 0.944973 0 - 5 0.999972 4.60701e-06 - 6 109.47 0.00042018 ----------------- Step 1585000 ----- CPU = 5297.6672 (sec) ---------------- -TotEng = -3438.4227 KinEng = 604.1295 Temp = 278.9077 -PotEng = -4042.5523 E_bond = 0.7282 E_angle = 5.5581 -E_dihed = 0.3942 E_impro = 0.0000 E_vdwl = 783.2172 -E_coul = 14694.3293 E_long = -19526.7792 Press = 189.9635 -Volume = 11008.9009 -SHAKE stats (type/ave/delta) on step 1590000 - 2 1.09 1.26722e-06 - 4 0.944998 0 - 5 1 6.19527e-06 - 6 109.47 0.000535618 ----------------- Step 1590000 ----- CPU = 5314.5909 (sec) ---------------- -TotEng = -3354.7031 KinEng = 659.6526 Temp = 304.5410 -PotEng = -4014.3558 E_bond = 2.8379 E_angle = 2.2071 -E_dihed = 1.3174 E_impro = 0.0000 E_vdwl = 727.2415 -E_coul = 14773.8838 E_long = -19521.8435 Press = -947.4741 -Volume = 10922.5718 -SHAKE stats (type/ave/delta) on step 1595000 - 2 1.08995 3.42026e-06 - 4 0.944959 0 - 5 0.999958 1.1182e-05 - 6 109.47 0.000860275 ----------------- Step 1595000 ----- CPU = 5331.3676 (sec) ---------------- -TotEng = -3327.2330 KinEng = 658.7800 Temp = 304.1381 -PotEng = -3986.0130 E_bond = 0.7375 E_angle = 2.6507 -E_dihed = 0.8789 E_impro = 0.0000 E_vdwl = 823.8210 -E_coul = 14708.0463 E_long = -19522.1474 Press = 1457.8609 -Volume = 10945.2068 -SHAKE stats (type/ave/delta) on step 1600000 - 2 1.08991 1.8865e-06 - 4 0.94492 0 - 5 0.999915 6.50887e-06 - 6 109.47 0.00063513 ----------------- Step 1600000 ----- CPU = 5348.0988 (sec) ---------------- -TotEng = -3362.1059 KinEng = 673.2056 Temp = 310.7980 -PotEng = -4035.3115 E_bond = 0.1115 E_angle = 3.8411 -E_dihed = 0.1050 E_impro = 0.0000 E_vdwl = 794.3375 -E_coul = 14691.7779 E_long = -19525.4844 Press = 495.0824 -Volume = 10923.2005 -SHAKE stats (type/ave/delta) on step 1605000 - 2 1.09005 5.46794e-07 - 4 0.945043 0 - 5 1.00005 4.90595e-06 - 6 109.47 0.000388475 ----------------- Step 1605000 ----- CPU = 5364.9978 (sec) ---------------- -TotEng = -3406.6300 KinEng = 639.0330 Temp = 295.0215 -PotEng = -4045.6630 E_bond = 0.1907 E_angle = 4.5961 -E_dihed = 1.0320 E_impro = 0.0000 E_vdwl = 741.8368 -E_coul = 14733.1465 E_long = -19526.4650 Press = -529.2644 -Volume = 10882.1168 -SHAKE stats (type/ave/delta) on step 1610000 - 2 1.09005 3.72901e-06 - 4 0.945042 0 - 5 1.00005 1.15808e-05 - 6 109.47 0.000931188 ----------------- Step 1610000 ----- CPU = 5382.0213 (sec) ---------------- -TotEng = -3405.9099 KinEng = 616.4286 Temp = 284.5858 -PotEng = -4022.3385 E_bond = 0.3821 E_angle = 4.0264 -E_dihed = 1.6349 E_impro = 0.0000 E_vdwl = 791.8577 -E_coul = 14701.9812 E_long = -19522.2209 Press = 348.2936 -Volume = 10892.0781 -SHAKE stats (type/ave/delta) on step 1615000 - 2 1.09001 1.61704e-06 - 4 0.945007 0 - 5 1.00001 5.62452e-06 - 6 109.47 0.000568752 ----------------- Step 1615000 ----- CPU = 5399.0111 (sec) ---------------- -TotEng = -3401.2975 KinEng = 657.9103 Temp = 303.7366 -PotEng = -4059.2078 E_bond = 0.0741 E_angle = 4.5455 -E_dihed = 0.3989 E_impro = 0.0000 E_vdwl = 794.3534 -E_coul = 14666.3894 E_long = -19524.9692 Press = 571.2813 -Volume = 10740.1173 -SHAKE stats (type/ave/delta) on step 1620000 - 2 1.09 3.03691e-06 - 4 0.945002 0 - 5 1 1.26312e-05 - 6 109.47 0.00124639 ----------------- Step 1620000 ----- CPU = 5416.4374 (sec) ---------------- -TotEng = -3369.7575 KinEng = 695.7876 Temp = 321.2234 -PotEng = -4065.5451 E_bond = 1.7240 E_angle = 4.7917 -E_dihed = 0.2685 E_impro = 0.0000 E_vdwl = 752.0584 -E_coul = 14700.4363 E_long = -19524.8240 Press = -1060.8924 -Volume = 11093.0289 -SHAKE stats (type/ave/delta) on step 1625000 - 2 1.08985 4.99466e-06 - 4 0.944869 1.22125e-15 - 5 0.999862 1.45381e-05 - 6 109.47 0.000809203 ----------------- Step 1625000 ----- CPU = 5433.4899 (sec) ---------------- -TotEng = -3413.6027 KinEng = 626.7130 Temp = 289.3338 -PotEng = -4040.3158 E_bond = 0.2648 E_angle = 4.7642 -E_dihed = 0.3478 E_impro = 0.0000 E_vdwl = 744.7488 -E_coul = 14734.5030 E_long = -19524.9443 Press = -1012.4206 -Volume = 11181.7867 -SHAKE stats (type/ave/delta) on step 1630000 - 2 1.08994 1.68281e-06 - 4 0.944945 0 - 5 0.999942 7.1687e-06 - 6 109.47 0.000926689 ----------------- Step 1630000 ----- CPU = 5449.1240 (sec) ---------------- -TotEng = -3287.0658 KinEng = 685.0932 Temp = 316.2861 -PotEng = -3972.1590 E_bond = 0.1992 E_angle = 8.9252 -E_dihed = 0.7381 E_impro = 0.0000 E_vdwl = 802.6962 -E_coul = 14736.7765 E_long = -19521.4942 Press = 1482.5276 -Volume = 10690.8868 -SHAKE stats (type/ave/delta) on step 1635000 - 2 1.08998 2.88605e-06 - 4 0.944979 0 - 5 0.999978 4.5159e-06 - 6 109.47 0.000558727 ----------------- Step 1635000 ----- CPU = 5465.3832 (sec) ---------------- -TotEng = -3322.8791 KinEng = 671.9104 Temp = 310.2000 -PotEng = -3994.7894 E_bond = 0.3908 E_angle = 4.9589 -E_dihed = 0.4384 E_impro = 0.0000 E_vdwl = 712.1860 -E_coul = 14809.4508 E_long = -19522.2143 Press = -798.0595 -Volume = 10999.6759 -SHAKE stats (type/ave/delta) on step 1640000 - 2 1.09 5.77212e-07 - 4 0.944996 0 - 5 0.999997 5.22214e-06 - 6 109.47 0.000497304 ----------------- Step 1640000 ----- CPU = 5480.3670 (sec) ---------------- -TotEng = -3299.2479 KinEng = 652.7235 Temp = 301.3420 -PotEng = -3951.9714 E_bond = 0.7562 E_angle = 3.7898 -E_dihed = 1.2925 E_impro = 0.0000 E_vdwl = 763.9819 -E_coul = 14803.3547 E_long = -19525.1465 Press = 485.9821 -Volume = 10969.8067 -SHAKE stats (type/ave/delta) on step 1645000 - 2 1.08991 7.17793e-07 - 4 0.944925 0 - 5 0.999922 7.21113e-06 - 6 109.47 0.000772455 ----------------- Step 1645000 ----- CPU = 5495.4095 (sec) ---------------- -TotEng = -3323.4680 KinEng = 654.8769 Temp = 302.3362 -PotEng = -3978.3448 E_bond = 0.7367 E_angle = 3.5639 -E_dihed = 2.3282 E_impro = 0.0000 E_vdwl = 793.6189 -E_coul = 14743.5798 E_long = -19522.1723 Press = 792.5543 -Volume = 10988.5216 -SHAKE stats (type/ave/delta) on step 1650000 - 2 1.09009 3.69384e-06 - 4 0.945073 0 - 5 1.00009 1.60627e-05 - 6 109.47 0.00133265 ----------------- Step 1650000 ----- CPU = 5510.6825 (sec) ---------------- -TotEng = -3416.3779 KinEng = 629.8822 Temp = 290.7969 -PotEng = -4046.2601 E_bond = 0.4683 E_angle = 5.4620 -E_dihed = 0.4284 E_impro = 0.0000 E_vdwl = 799.0424 -E_coul = 14672.5595 E_long = -19524.2208 Press = 476.2828 -Volume = 11001.1424 -SHAKE stats (type/ave/delta) on step 1655000 - 2 1.09003 2.81705e-07 - 4 0.94503 0 - 5 1.00003 3.97376e-06 - 6 109.47 0.000372311 ----------------- Step 1655000 ----- CPU = 5527.3239 (sec) ---------------- -TotEng = -3389.5788 KinEng = 651.5151 Temp = 300.7841 -PotEng = -4041.0939 E_bond = 0.0512 E_angle = 4.4774 -E_dihed = 1.9088 E_impro = 0.0000 E_vdwl = 735.8188 -E_coul = 14741.2035 E_long = -19524.5535 Press = -887.0044 -Volume = 11164.7355 -SHAKE stats (type/ave/delta) on step 1660000 - 2 1.08999 1.89659e-06 - 4 0.944987 0 - 5 0.999987 5.04935e-06 - 6 109.47 0.000502659 ----------------- Step 1660000 ----- CPU = 5544.0032 (sec) ---------------- -TotEng = -3351.3195 KinEng = 647.5234 Temp = 298.9413 -PotEng = -3998.8429 E_bond = 0.6466 E_angle = 3.1254 -E_dihed = 0.3944 E_impro = 0.0000 E_vdwl = 771.0963 -E_coul = 14753.1961 E_long = -19527.3015 Press = 108.0568 -Volume = 11175.5936 -SHAKE stats (type/ave/delta) on step 1665000 - 2 1.09004 6.92594e-07 - 4 0.945032 0 - 5 1.00003 4.61998e-06 - 6 109.47 0.000430491 ----------------- Step 1665000 ----- CPU = 5560.8003 (sec) ---------------- -TotEng = -3391.0318 KinEng = 670.3714 Temp = 309.4895 -PotEng = -4061.4032 E_bond = 0.1540 E_angle = 4.0766 -E_dihed = 2.1187 E_impro = 0.0000 E_vdwl = 786.2917 -E_coul = 14671.2437 E_long = -19525.2879 Press = 282.1795 -Volume = 10853.4253 -SHAKE stats (type/ave/delta) on step 1670000 - 2 1.08994 2.264e-06 - 4 0.944948 0 - 5 0.999945 7.9858e-06 - 6 109.47 0.000803941 ----------------- Step 1670000 ----- CPU = 5578.0717 (sec) ---------------- -TotEng = -3373.4750 KinEng = 643.8760 Temp = 297.2574 -PotEng = -4017.3511 E_bond = 1.6373 E_angle = 3.6387 -E_dihed = 1.5747 E_impro = 0.0000 E_vdwl = 718.7472 -E_coul = 14779.1276 E_long = -19522.0766 Press = -760.7455 -Volume = 11040.5400 -SHAKE stats (type/ave/delta) on step 1675000 - 2 1.08992 3.14603e-06 - 4 0.944935 0 - 5 0.999931 7.92925e-06 - 6 109.47 0.000980641 ----------------- Step 1675000 ----- CPU = 5595.2769 (sec) ---------------- -TotEng = -3351.7084 KinEng = 662.9804 Temp = 306.0773 -PotEng = -4014.6887 E_bond = 0.3881 E_angle = 6.1973 -E_dihed = 0.1200 E_impro = 0.0000 E_vdwl = 740.9644 -E_coul = 14764.5034 E_long = -19526.8620 Press = -927.9136 -Volume = 11360.0837 -SHAKE stats (type/ave/delta) on step 1680000 - 2 1.0899 8.03754e-06 - 4 0.944921 0 - 5 0.999909 1.49938e-05 - 6 109.47 0.00150115 ----------------- Step 1680000 ----- CPU = 5612.5109 (sec) ---------------- -TotEng = -3364.9295 KinEng = 673.3305 Temp = 310.8556 -PotEng = -4038.2599 E_bond = 0.4440 E_angle = 4.7299 -E_dihed = 0.4461 E_impro = 0.0000 E_vdwl = 776.9534 -E_coul = 14706.5830 E_long = -19527.4162 Press = 494.1517 -Volume = 10761.4015 -SHAKE stats (type/ave/delta) on step 1685000 - 2 1.08996 6.92927e-07 - 4 0.944968 0 - 5 0.999967 5.05891e-06 - 6 109.47 0.000604083 ----------------- Step 1685000 ----- CPU = 5629.8371 (sec) ---------------- -TotEng = -3370.5690 KinEng = 640.1148 Temp = 295.5210 -PotEng = -4010.6838 E_bond = 0.6224 E_angle = 3.8300 -E_dihed = 1.3953 E_impro = 0.0000 E_vdwl = 775.5318 -E_coul = 14734.0906 E_long = -19526.1540 Press = 266.0336 -Volume = 10970.2124 -SHAKE stats (type/ave/delta) on step 1690000 - 2 1.08988 9.79175e-08 - 4 0.944898 0 - 5 0.999893 3.8306e-06 - 6 109.47 0.000342142 ----------------- Step 1690000 ----- CPU = 5647.1549 (sec) ---------------- -TotEng = -3363.0318 KinEng = 664.5689 Temp = 306.8107 -PotEng = -4027.6007 E_bond = 0.0293 E_angle = 3.5506 -E_dihed = 1.4166 E_impro = 0.0000 E_vdwl = 746.4471 -E_coul = 14745.1332 E_long = -19524.1776 Press = -324.4214 -Volume = 11006.1469 -SHAKE stats (type/ave/delta) on step 1695000 - 2 1.09005 7.50785e-08 - 4 0.945041 0 - 5 1.00004 3.99856e-06 - 6 109.47 0.000382041 ----------------- Step 1695000 ----- CPU = 5664.6965 (sec) ---------------- -TotEng = -3429.2771 KinEng = 622.1167 Temp = 287.2118 -PotEng = -4051.3938 E_bond = 0.7280 E_angle = 4.4142 -E_dihed = 1.2654 E_impro = 0.0000 E_vdwl = 761.1489 -E_coul = 14705.0403 E_long = -19523.9906 Press = -411.5959 -Volume = 10977.5415 -SHAKE stats (type/ave/delta) on step 1700000 - 2 1.08997 2.49369e-07 - 4 0.944977 0 - 5 0.999977 3.79408e-06 - 6 109.47 0.000383079 ----------------- Step 1700000 ----- CPU = 5682.0685 (sec) ---------------- -TotEng = -3371.5811 KinEng = 662.3547 Temp = 305.7885 -PotEng = -4033.9359 E_bond = 0.1986 E_angle = 1.7052 -E_dihed = 0.2428 E_impro = 0.0000 E_vdwl = 745.5082 -E_coul = 14740.9107 E_long = -19522.5013 Press = -695.1474 -Volume = 11084.0472 -SHAKE stats (type/ave/delta) on step 1705000 - 2 1.09005 4.38484e-06 - 4 0.945046 1.55431e-15 - 5 1.00005 1.06519e-05 - 6 109.47 0.00133653 ----------------- Step 1705000 ----- CPU = 5699.3442 (sec) ---------------- -TotEng = -3370.3928 KinEng = 652.8011 Temp = 301.3778 -PotEng = -4023.1939 E_bond = 0.3503 E_angle = 4.3077 -E_dihed = 0.7267 E_impro = 0.0000 E_vdwl = 788.9702 -E_coul = 14705.8491 E_long = -19523.3979 Press = 392.9253 -Volume = 10966.9251 -SHAKE stats (type/ave/delta) on step 1710000 - 2 1.09006 5.85836e-07 - 4 0.945051 0 - 5 1.00005 4.44423e-06 - 6 109.47 0.000396605 ----------------- Step 1710000 ----- CPU = 5716.8868 (sec) ---------------- -TotEng = -3375.8215 KinEng = 647.7355 Temp = 299.0392 -PotEng = -4023.5570 E_bond = 0.3196 E_angle = 3.3112 -E_dihed = 0.3556 E_impro = 0.0000 E_vdwl = 780.5184 -E_coul = 14715.8097 E_long = -19523.8714 Press = 126.8364 -Volume = 11174.8968 -SHAKE stats (type/ave/delta) on step 1715000 - 2 1.08994 1.52153e-06 - 4 0.944947 0 - 5 0.999945 7.4658e-06 - 6 109.47 0.000614895 ----------------- Step 1715000 ----- CPU = 5734.7024 (sec) ---------------- -TotEng = -3372.8558 KinEng = 627.3177 Temp = 289.6130 -PotEng = -4000.1736 E_bond = 0.3705 E_angle = 3.2543 -E_dihed = 1.1962 E_impro = 0.0000 E_vdwl = 759.1016 -E_coul = 14761.4436 E_long = -19525.5397 Press = -153.3399 -Volume = 11052.4014 -SHAKE stats (type/ave/delta) on step 1720000 - 2 1.08999 2.08567e-08 - 4 0.944987 0 - 5 0.999987 3.4224e-06 - 6 109.47 0.000362509 ----------------- Step 1720000 ----- CPU = 5751.9258 (sec) ---------------- -TotEng = -3405.0158 KinEng = 647.4954 Temp = 298.9284 -PotEng = -4052.5112 E_bond = 1.2228 E_angle = 1.8037 -E_dihed = 0.4723 E_impro = 0.0000 E_vdwl = 797.5006 -E_coul = 14670.7517 E_long = -19524.2624 Press = 380.4806 -Volume = 11090.8893 -SHAKE stats (type/ave/delta) on step 1725000 - 2 1.09007 1.1969e-06 - 4 0.94506 0 - 5 1.00006 5.39593e-06 - 6 109.47 0.000429917 ----------------- Step 1725000 ----- CPU = 5769.0958 (sec) ---------------- -TotEng = -3394.8166 KinEng = 608.3815 Temp = 280.8707 -PotEng = -4003.1981 E_bond = 0.4693 E_angle = 3.6172 -E_dihed = 2.2945 E_impro = 0.0000 E_vdwl = 729.6664 -E_coul = 14787.6302 E_long = -19526.8757 Press = -826.7450 -Volume = 11082.2776 -SHAKE stats (type/ave/delta) on step 1730000 - 2 1.09007 5.55337e-07 - 4 0.945057 0 - 5 1.00006 5.18106e-06 - 6 109.47 0.000438413 ----------------- Step 1730000 ----- CPU = 5786.7434 (sec) ---------------- -TotEng = -3345.6922 KinEng = 673.0779 Temp = 310.7390 -PotEng = -4018.7701 E_bond = 0.0170 E_angle = 2.9496 -E_dihed = 1.8820 E_impro = 0.0000 E_vdwl = 779.9095 -E_coul = 14719.4188 E_long = -19522.9471 Press = 265.7635 -Volume = 11095.0362 -SHAKE stats (type/ave/delta) on step 1735000 - 2 1.09002 7.13017e-07 - 4 0.945017 0 - 5 1.00002 4.89565e-06 - 6 109.47 0.000427731 ----------------- Step 1735000 ----- CPU = 5803.8960 (sec) ---------------- -TotEng = -3412.6192 KinEng = 642.8459 Temp = 296.7818 -PotEng = -4055.4651 E_bond = 0.2898 E_angle = 1.2609 -E_dihed = 0.2632 E_impro = 0.0000 E_vdwl = 744.7620 -E_coul = 14723.5169 E_long = -19525.5579 Press = -515.5188 -Volume = 10850.0710 -SHAKE stats (type/ave/delta) on step 1740000 - 2 1.08998 6.74883e-07 - 4 0.944981 0 - 5 0.999981 4.97946e-06 - 6 109.47 0.000417789 ----------------- Step 1740000 ----- CPU = 5820.8621 (sec) ---------------- -TotEng = -3337.6825 KinEng = 666.8258 Temp = 307.8526 -PotEng = -4004.5083 E_bond = 0.0918 E_angle = 6.5500 -E_dihed = 0.2300 E_impro = 0.0000 E_vdwl = 751.2758 -E_coul = 14760.8731 E_long = -19523.5290 Press = -403.4663 -Volume = 11129.0868 -SHAKE stats (type/ave/delta) on step 1745000 - 2 1.08996 2.18468e-06 - 4 0.944962 0 - 5 0.99996 1.08054e-05 - 6 109.47 0.000862749 ----------------- Step 1745000 ----- CPU = 5838.0489 (sec) ---------------- -TotEng = -3350.5869 KinEng = 662.1251 Temp = 305.6825 -PotEng = -4012.7120 E_bond = 1.4110 E_angle = 3.3422 -E_dihed = 0.3032 E_impro = 0.0000 E_vdwl = 738.7426 -E_coul = 14768.4610 E_long = -19524.9720 Press = -342.8109 -Volume = 11010.4970 -SHAKE stats (type/ave/delta) on step 1750000 - 2 1.08998 1.07232e-06 - 4 0.94498 0 - 5 0.99998 5.36437e-06 - 6 109.47 0.000398183 ----------------- Step 1750000 ----- CPU = 5855.0443 (sec) ---------------- -TotEng = -3390.3861 KinEng = 636.3913 Temp = 293.8020 -PotEng = -4026.7775 E_bond = 0.2764 E_angle = 6.5601 -E_dihed = 1.0847 E_impro = 0.0000 E_vdwl = 797.2547 -E_coul = 14690.7782 E_long = -19522.7315 Press = 25.7329 -Volume = 11221.9288 -SHAKE stats (type/ave/delta) on step 1755000 - 2 1.08998 3.27564e-06 - 4 0.944985 0 - 5 0.999986 9.89407e-06 - 6 109.47 0.00101617 ----------------- Step 1755000 ----- CPU = 5870.7200 (sec) ---------------- -TotEng = -3350.7354 KinEng = 644.7670 Temp = 297.6688 -PotEng = -3995.5024 E_bond = 1.3403 E_angle = 2.9561 -E_dihed = 1.1423 E_impro = 0.0000 E_vdwl = 737.6364 -E_coul = 14785.1052 E_long = -19523.6828 Press = -530.7997 -Volume = 11044.7354 -SHAKE stats (type/ave/delta) on step 1760000 - 2 1.09 1.03363e-06 - 4 0.945 0 - 5 1 7.95514e-06 - 6 109.47 0.000463175 ----------------- Step 1760000 ----- CPU = 5887.4821 (sec) ---------------- -TotEng = -3361.1708 KinEng = 652.3119 Temp = 301.1520 -PotEng = -4013.4826 E_bond = 0.0936 E_angle = 3.2126 -E_dihed = 0.2051 E_impro = 0.0000 E_vdwl = 761.9970 -E_coul = 14743.4253 E_long = -19522.4163 Press = -67.9460 -Volume = 11099.2328 -SHAKE stats (type/ave/delta) on step 1765000 - 2 1.08986 1.47907e-06 - 4 0.944874 0 - 5 0.999869 8.19804e-06 - 6 109.47 0.000679884 ----------------- Step 1765000 ----- CPU = 5902.9559 (sec) ---------------- -TotEng = -3322.2848 KinEng = 646.8125 Temp = 298.6131 -PotEng = -3969.0972 E_bond = 2.0168 E_angle = 2.3042 -E_dihed = 1.2619 E_impro = 0.0000 E_vdwl = 734.7845 -E_coul = 14816.3058 E_long = -19525.7704 Press = -533.6088 -Volume = 11140.1593 -SHAKE stats (type/ave/delta) on step 1770000 - 2 1.08987 9.44985e-08 - 4 0.944888 0 - 5 0.999883 4.22915e-06 - 6 109.47 0.000357353 ----------------- Step 1770000 ----- CPU = 5918.4550 (sec) ---------------- -TotEng = -3391.9206 KinEng = 650.7205 Temp = 300.4173 -PotEng = -4042.6410 E_bond = 0.0640 E_angle = 6.7248 -E_dihed = 0.6207 E_impro = 0.0000 E_vdwl = 848.2435 -E_coul = 14626.9865 E_long = -19525.2805 Press = 1391.1765 -Volume = 11022.2376 -SHAKE stats (type/ave/delta) on step 1775000 - 2 1.09004 1.11338e-06 - 4 0.945037 0 - 5 1.00004 8.09155e-06 - 6 109.47 0.00057272 ----------------- Step 1775000 ----- CPU = 5934.5252 (sec) ---------------- -TotEng = -3391.9481 KinEng = 662.7211 Temp = 305.9576 -PotEng = -4054.6693 E_bond = 0.0517 E_angle = 2.0098 -E_dihed = 0.1310 E_impro = 0.0000 E_vdwl = 767.7612 -E_coul = 14699.2673 E_long = -19523.8902 Press = -286.1033 -Volume = 10932.3064 -SHAKE stats (type/ave/delta) on step 1780000 - 2 1.08996 1.76404e-06 - 4 0.944969 0 - 5 0.999967 8.86661e-06 - 6 109.47 0.000813069 ----------------- Step 1780000 ----- CPU = 5951.5758 (sec) ---------------- -TotEng = -3353.8085 KinEng = 672.2135 Temp = 310.3400 -PotEng = -4026.0220 E_bond = 1.7552 E_angle = 4.0439 -E_dihed = 0.2888 E_impro = 0.0000 E_vdwl = 767.4561 -E_coul = 14726.6372 E_long = -19526.2032 Press = 357.3123 -Volume = 10745.0369 -SHAKE stats (type/ave/delta) on step 1785000 - 2 1.09 1.77955e-06 - 4 0.945001 0 - 5 1 4.03012e-06 - 6 109.47 0.000419718 ----------------- Step 1785000 ----- CPU = 5968.6897 (sec) ---------------- -TotEng = -3427.9466 KinEng = 634.9482 Temp = 293.1357 -PotEng = -4062.8948 E_bond = 0.5062 E_angle = 3.0034 -E_dihed = 0.3607 E_impro = 0.0000 E_vdwl = 749.0209 -E_coul = 14706.9024 E_long = -19522.6883 Press = -216.4782 -Volume = 10722.0020 -SHAKE stats (type/ave/delta) on step 1790000 - 2 1.09 5.23253e-07 - 4 0.945002 0 - 5 1 6.66024e-06 - 6 109.47 0.000541931 ----------------- Step 1790000 ----- CPU = 5985.5807 (sec) ---------------- -TotEng = -3296.9045 KinEng = 662.5618 Temp = 305.8841 -PotEng = -3959.4664 E_bond = 0.9028 E_angle = 5.4997 -E_dihed = 0.1928 E_impro = 0.0000 E_vdwl = 744.4075 -E_coul = 14814.8934 E_long = -19525.3626 Press = 206.7666 -Volume = 10889.9420 -SHAKE stats (type/ave/delta) on step 1795000 - 2 1.08992 2.60726e-07 - 4 0.944928 0 - 5 0.999925 4.2492e-06 - 6 109.47 0.00042438 ----------------- Step 1795000 ----- CPU = 6002.5848 (sec) ---------------- -TotEng = -3437.2154 KinEng = 642.6175 Temp = 296.6764 -PotEng = -4079.8329 E_bond = 0.5703 E_angle = 6.1665 -E_dihed = 0.9434 E_impro = 0.0000 E_vdwl = 772.5973 -E_coul = 14664.8187 E_long = -19524.9291 Press = -279.1644 -Volume = 10988.7096 -SHAKE stats (type/ave/delta) on step 1800000 - 2 1.08988 3.96892e-07 - 4 0.944899 0 - 5 0.999894 4.45078e-06 - 6 109.47 0.000401013 ----------------- Step 1800000 ----- CPU = 6019.3694 (sec) ---------------- -TotEng = -3382.5221 KinEng = 641.9538 Temp = 296.3700 -PotEng = -4024.4759 E_bond = 0.0497 E_angle = 3.3028 -E_dihed = 0.8016 E_impro = 0.0000 E_vdwl = 723.9051 -E_coul = 14773.3237 E_long = -19525.8588 Press = -804.5946 -Volume = 10884.8555 -SHAKE stats (type/ave/delta) on step 1805000 - 2 1.09 1.25621e-06 - 4 0.945004 0 - 5 1 6.91303e-06 - 6 109.47 0.000634028 ----------------- Step 1805000 ----- CPU = 6036.3781 (sec) ---------------- -TotEng = -3440.0929 KinEng = 644.9710 Temp = 297.7630 -PotEng = -4085.0640 E_bond = 0.4039 E_angle = 5.6768 -E_dihed = 0.5237 E_impro = 0.0000 E_vdwl = 780.4756 -E_coul = 14654.1244 E_long = -19526.2684 Press = 57.1757 -Volume = 10655.1499 -SHAKE stats (type/ave/delta) on step 1810000 - 2 1.09006 2.62736e-07 - 4 0.945049 0 - 5 1.00005 1.00204e-05 - 6 109.47 0.000612857 ----------------- Step 1810000 ----- CPU = 6053.2518 (sec) ---------------- -TotEng = -3357.2270 KinEng = 666.8267 Temp = 307.8530 -PotEng = -4024.0537 E_bond = 0.4957 E_angle = 4.1156 -E_dihed = 1.5549 E_impro = 0.0000 E_vdwl = 809.7098 -E_coul = 14682.6958 E_long = -19522.6255 Press = 961.1304 -Volume = 10976.1039 -SHAKE stats (type/ave/delta) on step 1815000 - 2 1.08999 1.27949e-06 - 4 0.944991 0 - 5 0.999991 6.11899e-06 - 6 109.47 0.000686756 ----------------- Step 1815000 ----- CPU = 6070.1023 (sec) ---------------- -TotEng = -3355.8299 KinEng = 642.7231 Temp = 296.7251 -PotEng = -3998.5529 E_bond = 0.1929 E_angle = 1.5867 -E_dihed = 0.5866 E_impro = 0.0000 E_vdwl = 771.3191 -E_coul = 14753.7725 E_long = -19526.0108 Press = 355.7560 -Volume = 10943.6381 -SHAKE stats (type/ave/delta) on step 1820000 - 2 1.08995 3.48646e-07 - 4 0.944957 0 - 5 0.999955 3.85546e-06 - 6 109.47 0.000480553 ----------------- Step 1820000 ----- CPU = 6087.0349 (sec) ---------------- -TotEng = -3407.2026 KinEng = 627.8052 Temp = 289.8380 -PotEng = -4035.0079 E_bond = 0.1826 E_angle = 1.4234 -E_dihed = 0.6118 E_impro = 0.0000 E_vdwl = 782.7375 -E_coul = 14702.4277 E_long = -19522.3908 Press = 93.3131 -Volume = 11102.7925 -SHAKE stats (type/ave/delta) on step 1825000 - 2 1.09006 1.31446e-06 - 4 0.945055 0 - 5 1.00006 6.05804e-06 - 6 109.47 0.000682693 ----------------- Step 1825000 ----- CPU = 6103.9415 (sec) ---------------- -TotEng = -3316.8310 KinEng = 681.2770 Temp = 314.5243 -PotEng = -3998.1080 E_bond = 0.0817 E_angle = 4.4661 -E_dihed = 1.4199 E_impro = 0.0000 E_vdwl = 792.8429 -E_coul = 14729.4956 E_long = -19526.4142 Press = 708.0156 -Volume = 11023.6635 -SHAKE stats (type/ave/delta) on step 1830000 - 2 1.08983 2.21011e-07 - 4 0.944854 0 - 5 0.999847 4.77762e-06 - 6 109.47 0.000369298 ----------------- Step 1830000 ----- CPU = 6120.4805 (sec) ---------------- -TotEng = -3387.3483 KinEng = 671.6176 Temp = 310.0648 -PotEng = -4058.9659 E_bond = 0.0260 E_angle = 2.9066 -E_dihed = 0.3265 E_impro = 0.0000 E_vdwl = 772.4851 -E_coul = 14689.5084 E_long = -19524.2185 Press = -124.5118 -Volume = 11017.5185 -SHAKE stats (type/ave/delta) on step 1835000 - 2 1.09001 2.43208e-06 - 4 0.945008 0 - 5 1.00001 1.15208e-05 - 6 109.47 0.000821637 ----------------- Step 1835000 ----- CPU = 6137.1564 (sec) ---------------- -TotEng = -3371.1897 KinEng = 601.2251 Temp = 277.5668 -PotEng = -3972.4148 E_bond = 0.6886 E_angle = 4.4146 -E_dihed = 0.1849 E_impro = 0.0000 E_vdwl = 766.6867 -E_coul = 14779.1092 E_long = -19523.4989 Press = 60.1133 -Volume = 11203.8240 -SHAKE stats (type/ave/delta) on step 1840000 - 2 1.08995 4.30937e-07 - 4 0.944953 0 - 5 0.999951 3.72893e-06 - 6 109.47 0.000406812 ----------------- Step 1840000 ----- CPU = 6154.2613 (sec) ---------------- -TotEng = -3400.9405 KinEng = 629.5799 Temp = 290.6574 -PotEng = -4030.5205 E_bond = 0.5308 E_angle = 4.9501 -E_dihed = 0.3342 E_impro = 0.0000 E_vdwl = 745.9669 -E_coul = 14743.5919 E_long = -19525.8944 Press = -611.6637 -Volume = 10905.7448 -SHAKE stats (type/ave/delta) on step 1845000 - 2 1.09004 6.33884e-07 - 4 0.945034 0 - 5 1.00004 5.3521e-06 - 6 109.47 0.000372944 ----------------- Step 1845000 ----- CPU = 6171.6195 (sec) ---------------- -TotEng = -3313.9627 KinEng = 701.3792 Temp = 323.8049 -PotEng = -4015.3419 E_bond = 0.2659 E_angle = 3.8315 -E_dihed = 0.3288 E_impro = 0.0000 E_vdwl = 753.1843 -E_coul = 14751.5112 E_long = -19524.4637 Press = -280.7105 -Volume = 11102.0644 -SHAKE stats (type/ave/delta) on step 1850000 - 2 1.08995 2.08639e-06 - 4 0.94496 0 - 5 0.999958 6.7634e-06 - 6 109.47 0.000584975 ----------------- Step 1850000 ----- CPU = 6188.9413 (sec) ---------------- -TotEng = -3443.1935 KinEng = 640.6652 Temp = 295.7751 -PotEng = -4083.8587 E_bond = 0.1460 E_angle = 4.9423 -E_dihed = 0.1252 E_impro = 0.0000 E_vdwl = 863.2717 -E_coul = 14571.4937 E_long = -19523.8376 Press = 1818.1660 -Volume = 10664.1515 -SHAKE stats (type/ave/delta) on step 1855000 - 2 1.08996 5.21857e-06 - 4 0.944962 0 - 5 0.999962 7.40758e-06 - 6 109.47 0.000791414 ----------------- Step 1855000 ----- CPU = 6205.7250 (sec) ---------------- -TotEng = -3333.5594 KinEng = 665.5820 Temp = 307.2784 -PotEng = -3999.1414 E_bond = 0.1589 E_angle = 5.0663 -E_dihed = 1.0634 E_impro = 0.0000 E_vdwl = 766.5488 -E_coul = 14751.6243 E_long = -19523.6032 Press = 543.8877 -Volume = 10844.5210 -SHAKE stats (type/ave/delta) on step 1860000 - 2 1.0901 2.34219e-07 - 4 0.94509 0 - 5 1.0001 3.52569e-06 - 6 109.47 0.000371641 ----------------- Step 1860000 ----- CPU = 6222.6702 (sec) ---------------- -TotEng = -3423.7371 KinEng = 598.5885 Temp = 276.3496 -PotEng = -4022.3256 E_bond = 0.1256 E_angle = 4.3360 -E_dihed = 2.0332 E_impro = 0.0000 E_vdwl = 771.4429 -E_coul = 14724.4755 E_long = -19524.7388 Press = -133.1484 -Volume = 10986.1580 -SHAKE stats (type/ave/delta) on step 1865000 - 2 1.08999 7.17351e-07 - 4 0.944991 0 - 5 0.999992 4.01057e-06 - 6 109.47 0.000355689 ----------------- Step 1865000 ----- CPU = 6239.3186 (sec) ---------------- -TotEng = -3409.8530 KinEng = 633.1560 Temp = 292.3083 -PotEng = -4043.0090 E_bond = 1.5722 E_angle = 6.3357 -E_dihed = 0.3088 E_impro = 0.0000 E_vdwl = 766.7397 -E_coul = 14708.8878 E_long = -19526.8533 Press = -189.6232 -Volume = 10941.8669 -SHAKE stats (type/ave/delta) on step 1870000 - 2 1.09011 2.1422e-06 - 4 0.945091 0 - 5 1.0001 1.07853e-05 - 6 109.47 0.000947323 ----------------- Step 1870000 ----- CPU = 6256.3331 (sec) ---------------- -TotEng = -3338.8077 KinEng = 660.1467 Temp = 304.7691 -PotEng = -3998.9544 E_bond = 0.0101 E_angle = 5.9682 -E_dihed = 0.3826 E_impro = 0.0000 E_vdwl = 746.0042 -E_coul = 14773.3715 E_long = -19524.6911 Press = -339.4029 -Volume = 11058.2497 -SHAKE stats (type/ave/delta) on step 1875000 - 2 1.08991 1.73846e-06 - 4 0.944921 0 - 5 0.999917 7.25156e-06 - 6 109.47 0.000606838 ----------------- Step 1875000 ----- CPU = 6273.2939 (sec) ---------------- -TotEng = -3363.8926 KinEng = 627.3932 Temp = 289.6478 -PotEng = -3991.2859 E_bond = 0.3187 E_angle = 4.0901 -E_dihed = 0.8128 E_impro = 0.0000 E_vdwl = 712.7466 -E_coul = 14812.5780 E_long = -19521.8320 Press = -920.2817 -Volume = 10902.6465 -SHAKE stats (type/ave/delta) on step 1880000 - 2 1.09013 8.91476e-07 - 4 0.945116 0 - 5 1.00012 6.1262e-06 - 6 109.47 0.000540984 ----------------- Step 1880000 ----- CPU = 6288.8839 (sec) ---------------- -TotEng = -3447.1133 KinEng = 660.8847 Temp = 305.1098 -PotEng = -4107.9979 E_bond = 0.4920 E_angle = 3.6380 -E_dihed = 0.0908 E_impro = 0.0000 E_vdwl = 729.9586 -E_coul = 14684.1683 E_long = -19526.3457 Press = -1401.4422 -Volume = 11050.7205 -SHAKE stats (type/ave/delta) on step 1885000 - 2 1.08987 1.53422e-06 - 4 0.944887 0 - 5 0.999881 6.36775e-06 - 6 109.47 0.000791479 ----------------- Step 1885000 ----- CPU = 6304.0927 (sec) ---------------- -TotEng = -3425.1034 KinEng = 628.8119 Temp = 290.3028 -PotEng = -4053.9153 E_bond = 0.4661 E_angle = 5.8976 -E_dihed = 0.6727 E_impro = 0.0000 E_vdwl = 785.4246 -E_coul = 14678.2167 E_long = -19524.5930 Press = 130.0236 -Volume = 11051.9448 -SHAKE stats (type/ave/delta) on step 1890000 - 2 1.08994 4.18573e-07 - 4 0.944951 0 - 5 0.999949 3.78189e-06 - 6 109.47 0.00033696 ----------------- Step 1890000 ----- CPU = 6319.4254 (sec) ---------------- -TotEng = -3354.8888 KinEng = 657.8298 Temp = 303.6994 -PotEng = -4012.7186 E_bond = 1.1869 E_angle = 2.6639 -E_dihed = 2.4589 E_impro = 0.0000 E_vdwl = 748.3857 -E_coul = 14753.6588 E_long = -19521.0728 Press = -528.9380 -Volume = 11061.1946 -SHAKE stats (type/ave/delta) on step 1895000 - 2 1.08987 1.4922e-06 - 4 0.944891 0 - 5 0.999882 1.28451e-05 - 6 109.47 0.00146332 ----------------- Step 1895000 ----- CPU = 6334.6927 (sec) ---------------- -TotEng = -3359.8173 KinEng = 652.5532 Temp = 301.2634 -PotEng = -4012.3705 E_bond = 0.0998 E_angle = 5.2705 -E_dihed = 0.8021 E_impro = 0.0000 E_vdwl = 769.1722 -E_coul = 14737.4122 E_long = -19525.1272 Press = 454.5993 -Volume = 10806.0507 -SHAKE stats (type/ave/delta) on step 1900000 - 2 1.09008 8.6834e-07 - 4 0.945074 0 - 5 1.00008 4.53855e-06 - 6 109.47 0.000489074 ----------------- Step 1900000 ----- CPU = 6350.1446 (sec) ---------------- -TotEng = -3357.1116 KinEng = 640.1726 Temp = 295.5477 -PotEng = -3997.2842 E_bond = 0.7912 E_angle = 5.5136 -E_dihed = 1.6129 E_impro = 0.0000 E_vdwl = 743.2091 -E_coul = 14774.2213 E_long = -19522.6323 Press = -332.5044 -Volume = 10875.7379 -SHAKE stats (type/ave/delta) on step 1905000 - 2 1.08994 7.93389e-06 - 4 0.944947 0 - 5 0.999946 1.37639e-05 - 6 109.47 0.00166694 ----------------- Step 1905000 ----- CPU = 6367.1006 (sec) ---------------- -TotEng = -3420.8370 KinEng = 654.7179 Temp = 302.2628 -PotEng = -4075.5549 E_bond = 0.3458 E_angle = 2.5370 -E_dihed = 0.9840 E_impro = 0.0000 E_vdwl = 835.4692 -E_coul = 14610.1239 E_long = -19525.0149 Press = 934.2921 -Volume = 11015.3529 -SHAKE stats (type/ave/delta) on step 1910000 - 2 1.09007 1.43417e-06 - 4 0.945058 0 - 5 1.00006 5.81662e-06 - 6 109.47 0.000523489 ----------------- Step 1910000 ----- CPU = 6384.0464 (sec) ---------------- -TotEng = -3303.4410 KinEng = 688.2718 Temp = 317.7536 -PotEng = -3991.7128 E_bond = 0.3203 E_angle = 2.6524 -E_dihed = 0.2784 E_impro = 0.0000 E_vdwl = 747.2153 -E_coul = 14775.7695 E_long = -19517.9488 Press = -3.2872 -Volume = 11123.0896 -SHAKE stats (type/ave/delta) on step 1915000 - 2 1.08996 5.58722e-07 - 4 0.944966 0 - 5 0.999965 5.29433e-06 - 6 109.47 0.000452085 ----------------- Step 1915000 ----- CPU = 6400.9542 (sec) ---------------- -TotEng = -3330.1234 KinEng = 684.0116 Temp = 315.7868 -PotEng = -4014.1351 E_bond = 0.4409 E_angle = 5.3956 -E_dihed = 1.8132 E_impro = 0.0000 E_vdwl = 745.3092 -E_coul = 14756.4542 E_long = -19523.5481 Press = -243.3715 -Volume = 10881.7413 -SHAKE stats (type/ave/delta) on step 1920000 - 2 1.09005 7.57366e-07 - 4 0.945043 0 - 5 1.00005 9.5711e-06 - 6 109.47 0.000767171 ----------------- Step 1920000 ----- CPU = 6417.7611 (sec) ---------------- -TotEng = -3360.5955 KinEng = 662.8457 Temp = 306.0151 -PotEng = -4023.4412 E_bond = 0.6235 E_angle = 5.3224 -E_dihed = 1.6692 E_impro = 0.0000 E_vdwl = 737.5256 -E_coul = 14756.6211 E_long = -19525.2029 Press = -624.8939 -Volume = 10949.2929 -SHAKE stats (type/ave/delta) on step 1925000 - 2 1.09002 1.52038e-06 - 4 0.945016 0 - 5 1.00002 9.05359e-06 - 6 109.47 0.000651483 ----------------- Step 1925000 ----- CPU = 6434.6560 (sec) ---------------- -TotEng = -3419.0009 KinEng = 644.3932 Temp = 297.4962 -PotEng = -4063.3941 E_bond = 0.2406 E_angle = 2.8999 -E_dihed = 0.3316 E_impro = 0.0000 E_vdwl = 820.3140 -E_coul = 14637.5009 E_long = -19524.6810 Press = 930.9891 -Volume = 10745.6445 -SHAKE stats (type/ave/delta) on step 1930000 - 2 1.08984 1.23337e-06 - 4 0.94486 0 - 5 0.999854 6.77562e-06 - 6 109.47 0.000814399 ----------------- Step 1930000 ----- CPU = 6451.6718 (sec) ---------------- -TotEng = -3306.0531 KinEng = 662.9614 Temp = 306.0686 -PotEng = -3969.0146 E_bond = 0.0882 E_angle = 2.6277 -E_dihed = 1.3968 E_impro = 0.0000 E_vdwl = 738.2669 -E_coul = 14805.6638 E_long = -19517.0579 Press = -556.2180 -Volume = 11168.1048 -SHAKE stats (type/ave/delta) on step 1935000 - 2 1.08995 1.25021e-06 - 4 0.944961 0 - 5 0.999959 4.77259e-06 - 6 109.47 0.000463309 ----------------- Step 1935000 ----- CPU = 6468.6850 (sec) ---------------- -TotEng = -3359.3333 KinEng = 677.6577 Temp = 312.8534 -PotEng = -4036.9910 E_bond = 0.5499 E_angle = 3.8035 -E_dihed = 0.1598 E_impro = 0.0000 E_vdwl = 743.7638 -E_coul = 14739.8073 E_long = -19525.0753 Press = -526.5196 -Volume = 10912.9067 -SHAKE stats (type/ave/delta) on step 1940000 - 2 1.08985 4.22351e-06 - 4 0.944872 0 - 5 0.999865 7.52015e-06 - 6 109.47 0.000945212 ----------------- Step 1940000 ----- CPU = 6485.9523 (sec) ---------------- -TotEng = -3341.3498 KinEng = 670.8356 Temp = 309.7038 -PotEng = -4012.1854 E_bond = 0.8531 E_angle = 3.3040 -E_dihed = 1.7317 E_impro = 0.0000 E_vdwl = 717.0413 -E_coul = 14787.9274 E_long = -19523.0429 Press = -734.5720 -Volume = 10912.6794 -SHAKE stats (type/ave/delta) on step 1945000 - 2 1.0899 6.53382e-06 - 4 0.944912 0 - 5 0.999909 7.04324e-06 - 6 109.47 0.000917013 ----------------- Step 1945000 ----- CPU = 6502.5225 (sec) ---------------- -TotEng = -3367.6221 KinEng = 650.3142 Temp = 300.2297 -PotEng = -4017.9363 E_bond = 0.3612 E_angle = 3.8993 -E_dihed = 0.5231 E_impro = 0.0000 E_vdwl = 715.9598 -E_coul = 14785.3566 E_long = -19524.0363 Press = -937.4125 -Volume = 11005.3980 -SHAKE stats (type/ave/delta) on step 1950000 - 2 1.09007 2.43421e-06 - 4 0.945061 0 - 5 1.00007 7.30946e-06 - 6 109.47 0.000511481 ----------------- Step 1950000 ----- CPU = 6519.2792 (sec) ---------------- -TotEng = -3438.1682 KinEng = 656.1253 Temp = 302.9125 -PotEng = -4094.2935 E_bond = 2.0120 E_angle = 5.2856 -E_dihed = 0.6657 E_impro = 0.0000 E_vdwl = 824.6918 -E_coul = 14596.6795 E_long = -19523.6281 Press = 747.0662 -Volume = 10830.1226 -SHAKE stats (type/ave/delta) on step 1955000 - 2 1.08993 2.49985e-06 - 4 0.94494 0 - 5 0.999937 8.1225e-06 - 6 109.47 0.000683562 ----------------- Step 1955000 ----- CPU = 6536.0542 (sec) ---------------- -TotEng = -3384.9518 KinEng = 644.5851 Temp = 297.5848 -PotEng = -4029.5369 E_bond = 0.8168 E_angle = 3.7353 -E_dihed = 0.3439 E_impro = 0.0000 E_vdwl = 782.7538 -E_coul = 14706.7438 E_long = -19523.9306 Press = 235.5355 -Volume = 10883.6712 -SHAKE stats (type/ave/delta) on step 1960000 - 2 1.08996 1.34713e-06 - 4 0.944967 0 - 5 0.999966 4.42869e-06 - 6 109.47 0.000479549 ----------------- Step 1960000 ----- CPU = 6552.9321 (sec) ---------------- -TotEng = -3374.2374 KinEng = 651.1400 Temp = 300.6110 -PotEng = -4025.3774 E_bond = 0.0602 E_angle = 5.0944 -E_dihed = 2.3793 E_impro = 0.0000 E_vdwl = 706.1593 -E_coul = 14785.5441 E_long = -19524.6147 Press = -1182.9346 -Volume = 10927.3211 -SHAKE stats (type/ave/delta) on step 1965000 - 2 1.09009 3.25996e-06 - 4 0.945074 0 - 5 1.00008 8.41086e-06 - 6 109.47 0.000686085 ----------------- Step 1965000 ----- CPU = 6569.8295 (sec) ---------------- -TotEng = -3301.3922 KinEng = 676.0821 Temp = 312.1260 -PotEng = -3977.4744 E_bond = 0.9801 E_angle = 6.4661 -E_dihed = 0.1679 E_impro = 0.0000 E_vdwl = 730.3464 -E_coul = 14806.3991 E_long = -19521.8340 Press = -738.4890 -Volume = 11317.5022 -SHAKE stats (type/ave/delta) on step 1970000 - 2 1.08999 3.91427e-06 - 4 0.944994 0 - 5 0.999993 6.13804e-06 - 6 109.47 0.000641018 ----------------- Step 1970000 ----- CPU = 6586.5385 (sec) ---------------- -TotEng = -3307.7763 KinEng = 702.4036 Temp = 324.2778 -PotEng = -4010.1799 E_bond = 1.5646 E_angle = 6.5732 -E_dihed = 1.2136 E_impro = 0.0000 E_vdwl = 800.1557 -E_coul = 14704.2663 E_long = -19523.9532 Press = 591.6879 -Volume = 10922.9932 -SHAKE stats (type/ave/delta) on step 1975000 - 2 1.09011 2.61579e-06 - 4 0.945093 0 - 5 1.0001 7.62852e-06 - 6 109.47 0.000492142 ----------------- Step 1975000 ----- CPU = 6603.5136 (sec) ---------------- -TotEng = -3341.3799 KinEng = 673.9752 Temp = 311.1533 -PotEng = -4015.3550 E_bond = 0.6998 E_angle = 5.6486 -E_dihed = 1.4543 E_impro = 0.0000 E_vdwl = 786.0753 -E_coul = 14715.0680 E_long = -19524.3011 Press = 358.4717 -Volume = 10994.3612 -SHAKE stats (type/ave/delta) on step 1980000 - 2 1.08996 6.03451e-06 - 4 0.94496 0 - 5 0.99996 1.18926e-05 - 6 109.47 0.00117878 ----------------- Step 1980000 ----- CPU = 6619.9358 (sec) ---------------- -TotEng = -3304.6910 KinEng = 685.4458 Temp = 316.4489 -PotEng = -3990.1368 E_bond = 0.9090 E_angle = 3.6051 -E_dihed = 1.2514 E_impro = 0.0000 E_vdwl = 722.5980 -E_coul = 14808.0334 E_long = -19526.5336 Press = -571.1229 -Volume = 10889.3233 -SHAKE stats (type/ave/delta) on step 1985000 - 2 1.09006 1.57593e-07 - 4 0.945052 0 - 5 1.00006 3.34281e-06 - 6 109.47 0.000384297 ----------------- Step 1985000 ----- CPU = 6636.7014 (sec) ---------------- -TotEng = -3367.0002 KinEng = 622.0045 Temp = 287.1600 -PotEng = -3989.0046 E_bond = 0.6067 E_angle = 3.9976 -E_dihed = 1.4161 E_impro = 0.0000 E_vdwl = 814.2646 -E_coul = 14715.9879 E_long = -19525.2775 Press = 1217.2759 -Volume = 10877.8076 -SHAKE stats (type/ave/delta) on step 1990000 - 2 1.08998 1.35055e-06 - 4 0.944985 0 - 5 0.999985 3.87766e-06 - 6 109.47 0.000391376 ----------------- Step 1990000 ----- CPU = 6653.5922 (sec) ---------------- -TotEng = -3422.5311 KinEng = 653.6193 Temp = 301.7556 -PotEng = -4076.1504 E_bond = 0.7696 E_angle = 3.8141 -E_dihed = 0.1837 E_impro = 0.0000 E_vdwl = 723.9754 -E_coul = 14720.6697 E_long = -19525.5629 Press = -1272.8100 -Volume = 11134.3005 -SHAKE stats (type/ave/delta) on step 1995000 - 2 1.09012 9.98063e-07 - 4 0.945107 0 - 5 1.00011 5.93786e-06 - 6 109.47 0.00059238 ----------------- Step 1995000 ----- CPU = 6670.4176 (sec) ---------------- -TotEng = -3405.3607 KinEng = 648.5664 Temp = 299.4228 -PotEng = -4053.9271 E_bond = 0.7261 E_angle = 1.9569 -E_dihed = 0.1006 E_impro = 0.0000 E_vdwl = 776.7034 -E_coul = 14689.2633 E_long = -19522.6775 Press = 147.1069 -Volume = 10976.2384 -SHAKE stats (type/ave/delta) on step 2000000 - 2 1.08997 2.18516e-06 - 4 0.944973 0 - 5 0.999972 9.12187e-06 - 6 109.47 0.000693448 ----------------- Step 2000000 ----- CPU = 6686.7233 (sec) ---------------- -TotEng = -3442.4371 KinEng = 643.3469 Temp = 297.0132 -PotEng = -4085.7841 E_bond = 0.0270 E_angle = 4.0482 -E_dihed = 0.9225 E_impro = 0.0000 E_vdwl = 855.3719 -E_coul = 14576.3353 E_long = -19522.4889 Press = 1009.9195 -Volume = 10955.5923 -SHAKE stats (type/ave/delta) on step 2005000 - 2 1.08984 5.23984e-06 - 4 0.944862 0 - 5 0.999853 1.50941e-05 - 6 109.47 0.000841076 ----------------- Step 2005000 ----- CPU = 6702.1661 (sec) ---------------- -TotEng = -3429.6638 KinEng = 649.2619 Temp = 299.7439 -PotEng = -4078.9257 E_bond = 0.0248 E_angle = 4.2657 -E_dihed = 0.4605 E_impro = 0.0000 E_vdwl = 775.7664 -E_coul = 14663.6923 E_long = -19523.1355 Press = -305.1246 -Volume = 11024.1513 -SHAKE stats (type/ave/delta) on step 2010000 - 2 1.09008 3.08547e-06 - 4 0.945072 0 - 5 1.00008 1.68655e-05 - 6 109.47 0.00111996 ----------------- Step 2010000 ----- CPU = 6717.9324 (sec) ---------------- -TotEng = -3339.9449 KinEng = 691.4615 Temp = 319.2261 -PotEng = -4031.4063 E_bond = 0.3900 E_angle = 2.5102 -E_dihed = 0.9046 E_impro = 0.0000 E_vdwl = 774.8971 -E_coul = 14713.6618 E_long = -19523.7701 Press = 420.2035 -Volume = 11013.7801 -SHAKE stats (type/ave/delta) on step 2015000 - 2 1.08995 1.51701e-07 - 4 0.944953 0 - 5 0.999951 5.89291e-06 - 6 109.47 0.000412051 ----------------- Step 2015000 ----- CPU = 6733.9483 (sec) ---------------- -TotEng = -3314.6716 KinEng = 673.3123 Temp = 310.8473 -PotEng = -3987.9840 E_bond = 0.2219 E_angle = 3.1530 -E_dihed = 0.2817 E_impro = 0.0000 E_vdwl = 725.4612 -E_coul = 14805.7539 E_long = -19522.8557 Press = -727.2568 -Volume = 11069.6463 -SHAKE stats (type/ave/delta) on step 2020000 - 2 1.09013 3.31036e-06 - 4 0.945115 0 - 5 1.00012 1.09696e-05 - 6 109.47 0.000822977 ----------------- Step 2020000 ----- CPU = 6750.1940 (sec) ---------------- -TotEng = -3377.9100 KinEng = 682.8677 Temp = 315.2587 -PotEng = -4060.7777 E_bond = 1.1792 E_angle = 3.7412 -E_dihed = 0.2260 E_impro = 0.0000 E_vdwl = 775.9488 -E_coul = 14680.9186 E_long = -19522.7915 Press = 63.0014 -Volume = 10938.8232 -SHAKE stats (type/ave/delta) on step 2025000 - 2 1.08998 2.57314e-06 - 4 0.944981 0 - 5 0.999981 1.17871e-05 - 6 109.47 0.000608755 ----------------- Step 2025000 ----- CPU = 6765.9607 (sec) ---------------- -TotEng = -3343.8148 KinEng = 635.9169 Temp = 293.5829 -PotEng = -3979.7317 E_bond = 0.6228 E_angle = 3.0881 -E_dihed = 0.1010 E_impro = 0.0000 E_vdwl = 766.0247 -E_coul = 14775.7555 E_long = -19525.3238 Press = 294.9518 -Volume = 10954.1754 -SHAKE stats (type/ave/delta) on step 2030000 - 2 1.09011 2.28205e-06 - 4 0.945092 0 - 5 1.0001 8.9943e-06 - 6 109.47 0.000671116 ----------------- Step 2030000 ----- CPU = 6783.5862 (sec) ---------------- -TotEng = -3354.5469 KinEng = 643.6639 Temp = 297.1595 -PotEng = -3998.2108 E_bond = 0.2576 E_angle = 6.0636 -E_dihed = 0.2635 E_impro = 0.0000 E_vdwl = 837.4302 -E_coul = 14682.7528 E_long = -19524.9784 Press = 1425.6956 -Volume = 11108.2308 -SHAKE stats (type/ave/delta) on step 2035000 - 2 1.08998 7.37336e-07 - 4 0.944982 0 - 5 0.999982 5.28276e-06 - 6 109.47 0.000452095 ----------------- Step 2035000 ----- CPU = 6800.6045 (sec) ---------------- -TotEng = -3393.9189 KinEng = 638.2241 Temp = 294.6481 -PotEng = -4032.1429 E_bond = 0.3418 E_angle = 3.2369 -E_dihed = 0.5525 E_impro = 0.0000 E_vdwl = 794.8564 -E_coul = 14693.7200 E_long = -19524.8506 Press = 314.5638 -Volume = 10905.0158 -SHAKE stats (type/ave/delta) on step 2040000 - 2 1.08985 1.34237e-06 - 4 0.944872 0 - 5 0.999865 3.95839e-06 - 6 109.47 0.000352882 ----------------- Step 2040000 ----- CPU = 6818.0687 (sec) ---------------- -TotEng = -3357.1702 KinEng = 679.3336 Temp = 313.6271 -PotEng = -4036.5038 E_bond = 0.3594 E_angle = 2.4296 -E_dihed = 0.6011 E_impro = 0.0000 E_vdwl = 784.2141 -E_coul = 14698.8999 E_long = -19523.0079 Press = 435.5158 -Volume = 10769.7933 -SHAKE stats (type/ave/delta) on step 2045000 - 2 1.09004 3.67968e-07 - 4 0.945032 0 - 5 1.00003 4.01452e-06 - 6 109.47 0.000489375 ----------------- Step 2045000 ----- CPU = 6835.0918 (sec) ---------------- -TotEng = -3399.3062 KinEng = 653.7592 Temp = 301.8202 -PotEng = -4053.0654 E_bond = 0.4776 E_angle = 4.4003 -E_dihed = 0.1504 E_impro = 0.0000 E_vdwl = 774.9312 -E_coul = 14687.5990 E_long = -19520.6239 Press = 281.3567 -Volume = 10813.4602 -SHAKE stats (type/ave/delta) on step 2050000 - 2 1.08998 2.21979e-07 - 4 0.944982 0 - 5 0.999981 4.79408e-06 - 6 109.47 0.000377194 ----------------- Step 2050000 ----- CPU = 6852.0452 (sec) ---------------- -TotEng = -3362.2231 KinEng = 661.1552 Temp = 305.2347 -PotEng = -4023.3783 E_bond = 1.0194 E_angle = 4.2569 -E_dihed = 0.1626 E_impro = 0.0000 E_vdwl = 795.3241 -E_coul = 14701.5382 E_long = -19525.6795 Press = 223.0817 -Volume = 11000.1572 -SHAKE stats (type/ave/delta) on step 2055000 - 2 1.09026 1.51043e-07 - 4 0.945224 0 - 5 1.00024 3.57077e-06 - 6 109.47 0.000413641 ----------------- Step 2055000 ----- CPU = 6869.5056 (sec) ---------------- -TotEng = -3377.8893 KinEng = 635.6693 Temp = 293.4686 -PotEng = -4013.5586 E_bond = 0.3833 E_angle = 4.4796 -E_dihed = 0.1768 E_impro = 0.0000 E_vdwl = 778.8194 -E_coul = 14725.2448 E_long = -19522.6624 Press = 341.6530 -Volume = 10819.0860 -SHAKE stats (type/ave/delta) on step 2060000 - 2 1.09004 1.31373e-06 - 4 0.945039 0 - 5 1.00004 1.14481e-05 - 6 109.47 0.000855585 ----------------- Step 2060000 ----- CPU = 6886.4800 (sec) ---------------- -TotEng = -3393.7274 KinEng = 663.7144 Temp = 306.4162 -PotEng = -4057.4418 E_bond = 0.2189 E_angle = 4.0729 -E_dihed = 0.2667 E_impro = 0.0000 E_vdwl = 780.5049 -E_coul = 14681.7671 E_long = -19524.2723 Press = -51.8822 -Volume = 11050.9571 -SHAKE stats (type/ave/delta) on step 2065000 - 2 1.09011 2.15104e-06 - 4 0.945095 0 - 5 1.0001 6.59554e-06 - 6 109.47 0.000656423 ----------------- Step 2065000 ----- CPU = 6903.7449 (sec) ---------------- -TotEng = -3384.4423 KinEng = 646.3596 Temp = 298.4040 -PotEng = -4030.8019 E_bond = 0.2318 E_angle = 3.1208 -E_dihed = 0.3070 E_impro = 0.0000 E_vdwl = 735.2123 -E_coul = 14754.4236 E_long = -19524.0974 Press = -948.9927 -Volume = 11197.9178 -SHAKE stats (type/ave/delta) on step 2070000 - 2 1.09004 2.3527e-07 - 4 0.945033 0 - 5 1.00004 3.7047e-06 - 6 109.47 0.000388299 ----------------- Step 2070000 ----- CPU = 6921.0248 (sec) ---------------- -TotEng = -3401.6596 KinEng = 646.5366 Temp = 298.4857 -PotEng = -4048.1963 E_bond = 0.3731 E_angle = 2.9931 -E_dihed = 0.6599 E_impro = 0.0000 E_vdwl = 757.6219 -E_coul = 14716.6143 E_long = -19526.4585 Press = -192.9335 -Volume = 10821.3744 -SHAKE stats (type/ave/delta) on step 2075000 - 2 1.08997 6.19922e-07 - 4 0.944969 0 - 5 0.999968 8.39936e-06 - 6 109.47 0.000715159 ----------------- Step 2075000 ----- CPU = 6938.2102 (sec) ---------------- -TotEng = -3370.3689 KinEng = 687.7420 Temp = 317.5090 -PotEng = -4058.1110 E_bond = 0.0137 E_angle = 2.6219 -E_dihed = 0.3896 E_impro = 0.0000 E_vdwl = 773.2456 -E_coul = 14690.6026 E_long = -19524.9843 Press = 309.7225 -Volume = 10769.8314 -SHAKE stats (type/ave/delta) on step 2080000 - 2 1.09004 3.23146e-07 - 4 0.945038 0 - 5 1.00004 3.8075e-06 - 6 109.47 0.000485167 ----------------- Step 2080000 ----- CPU = 6955.3426 (sec) ---------------- -TotEng = -3362.4001 KinEng = 668.3595 Temp = 308.5607 -PotEng = -4030.7596 E_bond = 0.1116 E_angle = 3.0042 -E_dihed = 0.8102 E_impro = 0.0000 E_vdwl = 757.0535 -E_coul = 14733.7615 E_long = -19525.5006 Press = 191.5044 -Volume = 10825.3868 -SHAKE stats (type/ave/delta) on step 2085000 - 2 1.08992 4.24208e-07 - 4 0.944927 0 - 5 0.999924 4.71225e-06 - 6 109.47 0.000466785 ----------------- Step 2085000 ----- CPU = 6972.6408 (sec) ---------------- -TotEng = -3409.2998 KinEng = 636.5621 Temp = 293.8808 -PotEng = -4045.8619 E_bond = 0.3682 E_angle = 4.1398 -E_dihed = 0.2836 E_impro = 0.0000 E_vdwl = 735.0238 -E_coul = 14739.6948 E_long = -19525.3721 Press = -963.5653 -Volume = 11065.9994 -SHAKE stats (type/ave/delta) on step 2090000 - 2 1.09009 7.49407e-07 - 4 0.945074 0 - 5 1.00008 1.04885e-05 - 6 109.47 0.000854025 ----------------- Step 2090000 ----- CPU = 6990.1580 (sec) ---------------- -TotEng = -3380.8269 KinEng = 640.3592 Temp = 295.6338 -PotEng = -4021.1861 E_bond = 0.7480 E_angle = 4.8274 -E_dihed = 1.2268 E_impro = 0.0000 E_vdwl = 752.4296 -E_coul = 14743.9350 E_long = -19524.3528 Press = -418.7420 -Volume = 11081.4707 -SHAKE stats (type/ave/delta) on step 2095000 - 2 1.08994 3.80041e-07 - 4 0.944944 0 - 5 0.999942 4.62742e-06 - 6 109.47 0.000420248 ----------------- Step 2095000 ----- CPU = 7007.4031 (sec) ---------------- -TotEng = -3360.7690 KinEng = 641.4240 Temp = 296.1254 -PotEng = -4002.1930 E_bond = 0.3502 E_angle = 4.8183 -E_dihed = 2.6310 E_impro = 0.0000 E_vdwl = 775.8055 -E_coul = 14739.1079 E_long = -19524.9059 Press = 7.2384 -Volume = 11133.0606 -SHAKE stats (type/ave/delta) on step 2100000 - 2 1.09002 4.43953e-07 - 4 0.945013 0 - 5 1.00001 5.15355e-06 - 6 109.47 0.000513606 ----------------- Step 2100000 ----- CPU = 7024.5299 (sec) ---------------- -TotEng = -3399.5967 KinEng = 623.0464 Temp = 287.6410 -PotEng = -4022.6431 E_bond = 0.2302 E_angle = 6.9758 -E_dihed = 0.4473 E_impro = 0.0000 E_vdwl = 783.7352 -E_coul = 14711.9181 E_long = -19525.9496 Press = -238.2940 -Volume = 11098.8240 -SHAKE stats (type/ave/delta) on step 2105000 - 2 1.08986 3.10118e-07 - 4 0.944879 0 - 5 0.999873 4.46806e-06 - 6 109.47 0.000378889 ----------------- Step 2105000 ----- CPU = 7041.7186 (sec) ---------------- -TotEng = -3395.9837 KinEng = 645.8999 Temp = 298.1918 -PotEng = -4041.8837 E_bond = 1.0353 E_angle = 2.0640 -E_dihed = 0.8545 E_impro = 0.0000 E_vdwl = 727.3026 -E_coul = 14752.1231 E_long = -19525.2632 Press = -1110.1519 -Volume = 10948.2781 -SHAKE stats (type/ave/delta) on step 2110000 - 2 1.08997 7.28656e-07 - 4 0.94497 0 - 5 0.999969 3.70945e-06 - 6 109.47 0.00038149 ----------------- Step 2110000 ----- CPU = 7059.2200 (sec) ---------------- -TotEng = -3353.9419 KinEng = 640.0573 Temp = 295.4944 -PotEng = -3993.9992 E_bond = 0.4019 E_angle = 6.8726 -E_dihed = 0.3116 E_impro = 0.0000 E_vdwl = 776.0306 -E_coul = 14748.6092 E_long = -19526.2251 Press = 344.0700 -Volume = 10869.8014 -SHAKE stats (type/ave/delta) on step 2115000 - 2 1.09002 3.63994e-06 - 4 0.945019 0 - 5 1.00002 5.59969e-06 - 6 109.47 0.000540688 ----------------- Step 2115000 ----- CPU = 7076.8185 (sec) ---------------- -TotEng = -3320.7190 KinEng = 702.9861 Temp = 324.5467 -PotEng = -4023.7051 E_bond = 1.0531 E_angle = 3.8440 -E_dihed = 0.7679 E_impro = 0.0000 E_vdwl = 757.7845 -E_coul = 14736.4647 E_long = -19523.6194 Press = -413.7079 -Volume = 11151.8436 -SHAKE stats (type/ave/delta) on step 2120000 - 2 1.09003 6.01434e-08 - 4 0.945022 0 - 5 1.00002 4.21365e-06 - 6 109.47 0.000355023 ----------------- Step 2120000 ----- CPU = 7094.3836 (sec) ---------------- -TotEng = -3358.6939 KinEng = 628.1869 Temp = 290.0142 -PotEng = -3986.8808 E_bond = 0.0809 E_angle = 3.8909 -E_dihed = 0.4737 E_impro = 0.0000 E_vdwl = 756.3214 -E_coul = 14776.4791 E_long = -19524.1267 Press = -77.0750 -Volume = 10988.4758 -SHAKE stats (type/ave/delta) on step 2125000 - 2 1.09004 1.39688e-06 - 4 0.945033 0 - 5 1.00004 8.36892e-06 - 6 109.47 0.000637547 ----------------- Step 2125000 ----- CPU = 7110.9041 (sec) ---------------- -TotEng = -3357.8357 KinEng = 672.5182 Temp = 310.4806 -PotEng = -4030.3539 E_bond = 0.3069 E_angle = 4.3198 -E_dihed = 0.4194 E_impro = 0.0000 E_vdwl = 799.1236 -E_coul = 14685.4235 E_long = -19519.9470 Press = 474.1666 -Volume = 11098.2660 -SHAKE stats (type/ave/delta) on step 2130000 - 2 1.08989 7.50751e-07 - 4 0.944907 0 - 5 0.999902 4.48291e-06 - 6 109.47 0.00043819 ----------------- Step 2130000 ----- CPU = 7126.0762 (sec) ---------------- -TotEng = -3451.2447 KinEng = 621.3881 Temp = 286.8754 -PotEng = -4072.6328 E_bond = 0.3143 E_angle = 5.0840 -E_dihed = 0.1145 E_impro = 0.0000 E_vdwl = 752.6863 -E_coul = 14691.2643 E_long = -19522.0962 Press = -676.1134 -Volume = 10890.6550 -SHAKE stats (type/ave/delta) on step 2135000 - 2 1.09011 2.11322e-06 - 4 0.945094 0 - 5 1.0001 7.09857e-06 - 6 109.47 0.000725092 ----------------- Step 2135000 ----- CPU = 7141.1543 (sec) ---------------- -TotEng = -3348.0534 KinEng = 654.3065 Temp = 302.0728 -PotEng = -4002.3599 E_bond = 0.1847 E_angle = 3.1717 -E_dihed = 0.1816 E_impro = 0.0000 E_vdwl = 768.4698 -E_coul = 14749.8712 E_long = -19524.2390 Press = -2.7210 -Volume = 11152.4215 -SHAKE stats (type/ave/delta) on step 2140000 - 2 1.09005 9.04001e-07 - 4 0.945042 0 - 5 1.00005 1.01002e-05 - 6 109.47 0.000528545 ----------------- Step 2140000 ----- CPU = 7156.4423 (sec) ---------------- -TotEng = -3379.6237 KinEng = 615.0269 Temp = 283.9387 -PotEng = -3994.6507 E_bond = 0.1706 E_angle = 6.0624 -E_dihed = 1.6325 E_impro = 0.0000 E_vdwl = 790.8089 -E_coul = 14729.1613 E_long = -19522.4863 Press = 641.2852 -Volume = 10966.6597 -SHAKE stats (type/ave/delta) on step 2145000 - 2 1.09 2.7391e-06 - 4 0.945 0 - 5 1 2.09252e-05 - 6 109.47 0.00153386 ----------------- Step 2145000 ----- CPU = 7172.2689 (sec) ---------------- -TotEng = -3331.2090 KinEng = 676.4462 Temp = 312.2941 -PotEng = -4007.6553 E_bond = 0.2920 E_angle = 9.0816 -E_dihed = 0.9216 E_impro = 0.0000 E_vdwl = 694.6891 -E_coul = 14808.7487 E_long = -19521.3884 Press = -1302.1390 -Volume = 11054.6601 -SHAKE stats (type/ave/delta) on step 2150000 - 2 1.09005 4.022e-06 - 4 0.945046 0 - 5 1.00005 1.29247e-05 - 6 109.47 0.000716936 ----------------- Step 2150000 ----- CPU = 7188.5784 (sec) ---------------- -TotEng = -3340.9549 KinEng = 668.3069 Temp = 308.5364 -PotEng = -4009.2619 E_bond = 0.2767 E_angle = 4.4910 -E_dihed = 0.1107 E_impro = 0.0000 E_vdwl = 734.4168 -E_coul = 14775.9905 E_long = -19524.5475 Press = -971.9506 -Volume = 11335.0670 -SHAKE stats (type/ave/delta) on step 2155000 - 2 1.08996 1.0202e-06 - 4 0.944965 0 - 5 0.999963 5.72661e-06 - 6 109.47 0.000677354 ----------------- Step 2155000 ----- CPU = 7204.9535 (sec) ---------------- -TotEng = -3324.2290 KinEng = 666.6399 Temp = 307.7668 -PotEng = -3990.8689 E_bond = 0.1825 E_angle = 5.1502 -E_dihed = 1.8244 E_impro = 0.0000 E_vdwl = 766.3945 -E_coul = 14760.0167 E_long = -19524.4372 Press = 115.9336 -Volume = 11113.4450 -SHAKE stats (type/ave/delta) on step 2160000 - 2 1.09001 1.08481e-06 - 4 0.945007 0 - 5 1.00001 7.71542e-06 - 6 109.47 0.000775882 ----------------- Step 2160000 ----- CPU = 7221.4762 (sec) ---------------- -TotEng = -3332.6393 KinEng = 698.9042 Temp = 322.6622 -PotEng = -4031.5436 E_bond = 0.8156 E_angle = 3.9574 -E_dihed = 0.3880 E_impro = 0.0000 E_vdwl = 813.4880 -E_coul = 14675.6290 E_long = -19525.8216 Press = 1563.3165 -Volume = 10799.4450 -SHAKE stats (type/ave/delta) on step 2165000 - 2 1.08994 1.75257e-06 - 4 0.944945 0 - 5 0.999942 6.71263e-06 - 6 109.47 0.000806961 ----------------- Step 2165000 ----- CPU = 7238.0475 (sec) ---------------- -TotEng = -3367.0269 KinEng = 630.2441 Temp = 290.9640 -PotEng = -3997.2710 E_bond = 1.4872 E_angle = 3.3062 -E_dihed = 0.5196 E_impro = 0.0000 E_vdwl = 774.9145 -E_coul = 14745.3559 E_long = -19522.8545 Press = 751.6042 -Volume = 10730.7561 -SHAKE stats (type/ave/delta) on step 2170000 - 2 1.08993 1.38216e-06 - 4 0.944943 0 - 5 0.999941 6.91707e-06 - 6 109.47 0.00060104 ----------------- Step 2170000 ----- CPU = 7254.6939 (sec) ---------------- -TotEng = -3440.3684 KinEng = 629.5128 Temp = 290.6264 -PotEng = -4069.8811 E_bond = 0.3147 E_angle = 3.6641 -E_dihed = 0.5149 E_impro = 0.0000 E_vdwl = 746.8500 -E_coul = 14705.3203 E_long = -19526.5451 Press = -811.2938 -Volume = 10976.9491 -SHAKE stats (type/ave/delta) on step 2175000 - 2 1.09 6.67501e-07 - 4 0.945004 0 - 5 1 4.29501e-06 - 6 109.47 0.000409526 ----------------- Step 2175000 ----- CPU = 7271.1764 (sec) ---------------- -TotEng = -3469.8236 KinEng = 630.1748 Temp = 290.9320 -PotEng = -4099.9985 E_bond = 0.1305 E_angle = 6.4855 -E_dihed = 0.9457 E_impro = 0.0000 E_vdwl = 787.1722 -E_coul = 14630.7723 E_long = -19525.5046 Press = -188.9743 -Volume = 11061.0218 -SHAKE stats (type/ave/delta) on step 2180000 - 2 1.09005 8.62991e-07 - 4 0.945044 1.66533e-15 - 5 1.00005 9.05559e-06 - 6 109.47 0.000756522 ----------------- Step 2180000 ----- CPU = 7287.1434 (sec) ---------------- -TotEng = -3398.8676 KinEng = 634.3167 Temp = 292.8442 -PotEng = -4033.1843 E_bond = 1.2974 E_angle = 3.9600 -E_dihed = 1.1222 E_impro = 0.0000 E_vdwl = 765.7818 -E_coul = 14719.2805 E_long = -19524.6262 Press = 281.9714 -Volume = 10697.7050 -SHAKE stats (type/ave/delta) on step 2185000 - 2 1.08995 2.52484e-06 - 4 0.944958 0 - 5 0.999956 7.60722e-06 - 6 109.47 0.00100897 ----------------- Step 2185000 ----- CPU = 7303.0680 (sec) ---------------- -TotEng = -3399.5591 KinEng = 646.5028 Temp = 298.4701 -PotEng = -4046.0619 E_bond = 1.0313 E_angle = 2.9524 -E_dihed = 1.1550 E_impro = 0.0000 E_vdwl = 793.5096 -E_coul = 14680.4549 E_long = -19525.1651 Press = 465.2516 -Volume = 10894.3215 -SHAKE stats (type/ave/delta) on step 2190000 - 2 1.09004 2.50931e-06 - 4 0.945038 0 - 5 1.00004 1.17136e-05 - 6 109.47 0.00113562 ----------------- Step 2190000 ----- CPU = 7319.4564 (sec) ---------------- -TotEng = -3362.1308 KinEng = 654.0801 Temp = 301.9683 -PotEng = -4016.2109 E_bond = 0.0471 E_angle = 3.6751 -E_dihed = 0.2707 E_impro = 0.0000 E_vdwl = 738.6552 -E_coul = 14765.5484 E_long = -19524.4074 Press = -448.7547 -Volume = 11001.4083 -SHAKE stats (type/ave/delta) on step 2195000 - 2 1.08991 3.33523e-07 - 4 0.944923 0 - 5 0.99992 5.25494e-06 - 6 109.47 0.000356608 ----------------- Step 2195000 ----- CPU = 7336.7628 (sec) ---------------- -TotEng = -3365.7916 KinEng = 647.7705 Temp = 299.0554 -PotEng = -4013.5620 E_bond = 1.4676 E_angle = 4.8451 -E_dihed = 0.5588 E_impro = 0.0000 E_vdwl = 754.2631 -E_coul = 14750.8128 E_long = -19525.5095 Press = -271.6425 -Volume = 11009.0411 -SHAKE stats (type/ave/delta) on step 2200000 - 2 1.09008 1.63836e-07 - 4 0.945069 0 - 5 1.00007 4.47489e-06 - 6 109.47 0.000447775 ----------------- Step 2200000 ----- CPU = 7353.6484 (sec) ---------------- -TotEng = -3369.9160 KinEng = 640.1175 Temp = 295.5222 -PotEng = -4010.0335 E_bond = 0.0814 E_angle = 2.2880 -E_dihed = 0.4768 E_impro = 0.0000 E_vdwl = 701.5683 -E_coul = 14808.9002 E_long = -19523.3482 Press = -1385.0053 -Volume = 11071.9891 -SHAKE stats (type/ave/delta) on step 2205000 - 2 1.08986 1.40417e-06 - 4 0.944883 0 - 5 0.999876 6.48709e-06 - 6 109.47 0.000537868 ----------------- Step 2205000 ----- CPU = 7370.4115 (sec) ---------------- -TotEng = -3382.8664 KinEng = 634.0431 Temp = 292.7179 -PotEng = -4016.9095 E_bond = 1.3530 E_angle = 3.5088 -E_dihed = 0.3763 E_impro = 0.0000 E_vdwl = 774.2741 -E_coul = 14728.6022 E_long = -19525.0239 Press = 239.3187 -Volume = 10983.1890 -SHAKE stats (type/ave/delta) on step 2210000 - 2 1.09002 1.20484e-06 - 4 0.945018 0 - 5 1.00002 6.56433e-06 - 6 109.47 0.000534088 ----------------- Step 2210000 ----- CPU = 7387.6549 (sec) ---------------- -TotEng = -3456.9988 KinEng = 617.9761 Temp = 285.3002 -PotEng = -4074.9749 E_bond = 0.3347 E_angle = 2.2581 -E_dihed = 0.3391 E_impro = 0.0000 E_vdwl = 784.8147 -E_coul = 14661.4542 E_long = -19524.1757 Press = -118.3040 -Volume = 10952.6610 -SHAKE stats (type/ave/delta) on step 2215000 - 2 1.08998 5.29171e-06 - 4 0.944986 0 - 5 0.999985 1.7662e-05 - 6 109.47 0.00114476 ----------------- Step 2215000 ----- CPU = 7405.0266 (sec) ---------------- -TotEng = -3329.0436 KinEng = 667.7175 Temp = 308.2643 -PotEng = -3996.7611 E_bond = 0.8195 E_angle = 3.2551 -E_dihed = 0.1884 E_impro = 0.0000 E_vdwl = 744.5245 -E_coul = 14780.8211 E_long = -19526.3698 Press = -413.5902 -Volume = 11273.5372 -SHAKE stats (type/ave/delta) on step 2220000 - 2 1.09003 2.78121e-06 - 4 0.945026 0 - 5 1.00003 7.07922e-06 - 6 109.47 0.00058961 ----------------- Step 2220000 ----- CPU = 7422.5030 (sec) ---------------- -TotEng = -3417.5170 KinEng = 643.4033 Temp = 297.0392 -PotEng = -4060.9203 E_bond = 0.6463 E_angle = 3.0264 -E_dihed = 1.1957 E_impro = 0.0000 E_vdwl = 795.4078 -E_coul = 14664.3846 E_long = -19525.5811 Press = 351.0519 -Volume = 10964.0263 -SHAKE stats (type/ave/delta) on step 2225000 - 2 1.08991 6.8462e-07 - 4 0.944923 0 - 5 0.99992 4.46818e-06 - 6 109.47 0.000392355 ----------------- Step 2225000 ----- CPU = 7440.6553 (sec) ---------------- -TotEng = -3411.7842 KinEng = 649.5257 Temp = 299.8657 -PotEng = -4061.3100 E_bond = 1.1757 E_angle = 1.6490 -E_dihed = 0.4729 E_impro = 0.0000 E_vdwl = 750.7067 -E_coul = 14708.7218 E_long = -19524.0361 Press = -937.6702 -Volume = 11049.5744 -SHAKE stats (type/ave/delta) on step 2230000 - 2 1.09001 1.25565e-06 - 4 0.945012 1.66533e-15 - 5 1.00001 6.00831e-06 - 6 109.47 0.000613512 ----------------- Step 2230000 ----- CPU = 7457.8768 (sec) ---------------- -TotEng = -3342.8238 KinEng = 691.7660 Temp = 319.3667 -PotEng = -4034.5898 E_bond = 2.8983 E_angle = 4.2297 -E_dihed = 0.1657 E_impro = 0.0000 E_vdwl = 744.4355 -E_coul = 14737.0888 E_long = -19523.4077 Press = -918.0102 -Volume = 11175.0908 -SHAKE stats (type/ave/delta) on step 2235000 - 2 1.09005 2.09696e-07 - 4 0.945046 1.22125e-15 - 5 1.00005 4.89321e-06 - 6 109.47 0.000432911 ----------------- Step 2235000 ----- CPU = 7475.7196 (sec) ---------------- -TotEng = -3419.2777 KinEng = 635.6317 Temp = 293.4513 -PotEng = -4054.9094 E_bond = 1.5120 E_angle = 5.3933 -E_dihed = 0.4271 E_impro = 0.0000 E_vdwl = 761.9466 -E_coul = 14700.9921 E_long = -19525.1804 Press = -223.8503 -Volume = 10771.7565 -SHAKE stats (type/ave/delta) on step 2240000 - 2 1.08991 2.39835e-06 - 4 0.944922 0 - 5 0.999919 6.51317e-06 - 6 109.47 0.000553718 ----------------- Step 2240000 ----- CPU = 7492.8545 (sec) ---------------- -TotEng = -3316.8877 KinEng = 657.5131 Temp = 303.5532 -PotEng = -3974.4009 E_bond = 0.2509 E_angle = 5.7872 -E_dihed = 0.6543 E_impro = 0.0000 E_vdwl = 757.4825 -E_coul = 14785.3174 E_long = -19523.8931 Press = 213.4120 -Volume = 11010.6301 -SHAKE stats (type/ave/delta) on step 2245000 - 2 1.0899 7.95115e-07 - 4 0.944909 0 - 5 0.999904 4.85049e-06 - 6 109.47 0.000477436 ----------------- Step 2245000 ----- CPU = 7510.0344 (sec) ---------------- -TotEng = -3377.0762 KinEng = 671.6469 Temp = 310.0784 -PotEng = -4048.7231 E_bond = 0.4786 E_angle = 5.2104 -E_dihed = 1.2317 E_impro = 0.0000 E_vdwl = 811.0081 -E_coul = 14660.2509 E_long = -19526.9028 Press = 634.6452 -Volume = 11058.1359 -SHAKE stats (type/ave/delta) on step 2250000 - 2 1.09008 2.37584e-06 - 4 0.945067 0 - 5 1.00007 1.24831e-05 - 6 109.47 0.000688337 ----------------- Step 2250000 ----- CPU = 7527.4255 (sec) ---------------- -TotEng = -3415.6311 KinEng = 620.1605 Temp = 286.3087 -PotEng = -4035.7916 E_bond = 0.0073 E_angle = 3.4544 -E_dihed = 2.0128 E_impro = 0.0000 E_vdwl = 765.8996 -E_coul = 14717.8608 E_long = -19525.0264 Press = -196.7652 -Volume = 10962.1762 -SHAKE stats (type/ave/delta) on step 2255000 - 2 1.08996 5.43887e-07 - 4 0.944967 0 - 5 0.999966 4.99675e-06 - 6 109.47 0.000483831 ----------------- Step 2255000 ----- CPU = 7543.6818 (sec) ---------------- -TotEng = -3372.1546 KinEng = 661.6780 Temp = 305.4760 -PotEng = -4033.8326 E_bond = 0.4658 E_angle = 3.6639 -E_dihed = 0.0728 E_impro = 0.0000 E_vdwl = 773.0667 -E_coul = 14712.1688 E_long = -19523.2705 Press = 108.5527 -Volume = 10940.8818 -SHAKE stats (type/ave/delta) on step 2260000 - 2 1.08998 2.05938e-06 - 4 0.944985 0 - 5 0.999985 5.92273e-06 - 6 109.47 0.000753611 ----------------- Step 2260000 ----- CPU = 7559.5370 (sec) ---------------- -TotEng = -3342.3663 KinEng = 653.0789 Temp = 301.5061 -PotEng = -3995.4453 E_bond = 0.0171 E_angle = 4.0003 -E_dihed = 0.5917 E_impro = 0.0000 E_vdwl = 776.4476 -E_coul = 14746.7028 E_long = -19523.2048 Press = 231.7422 -Volume = 11079.2112 -SHAKE stats (type/ave/delta) on step 2265000 - 2 1.08998 1.50027e-06 - 4 0.944987 0 - 5 0.999987 4.31318e-06 - 6 109.47 0.00036787 ----------------- Step 2265000 ----- CPU = 7575.4233 (sec) ---------------- -TotEng = -3327.4005 KinEng = 681.4681 Temp = 314.6125 -PotEng = -4008.8686 E_bond = 0.3567 E_angle = 4.9960 -E_dihed = 2.3923 E_impro = 0.0000 E_vdwl = 746.4300 -E_coul = 14758.8299 E_long = -19521.8735 Press = 54.7403 -Volume = 10808.9322 -SHAKE stats (type/ave/delta) on step 2270000 - 2 1.08996 5.89205e-07 - 4 0.944962 0 - 5 0.999961 5.9866e-06 - 6 109.47 0.000459733 ----------------- Step 2270000 ----- CPU = 7591.4221 (sec) ---------------- -TotEng = -3399.7965 KinEng = 600.7652 Temp = 277.3545 -PotEng = -4000.5616 E_bond = 0.4610 E_angle = 2.8930 -E_dihed = 1.1930 E_impro = 0.0000 E_vdwl = 763.1450 -E_coul = 14754.6997 E_long = -19522.9534 Press = 260.8079 -Volume = 10855.2044 -SHAKE stats (type/ave/delta) on step 2275000 - 2 1.08996 1.80698e-06 - 4 0.944967 0 - 5 0.999966 1.60425e-05 - 6 109.47 0.00121607 ----------------- Step 2275000 ----- CPU = 7607.4165 (sec) ---------------- -TotEng = -3351.3263 KinEng = 650.2607 Temp = 300.2050 -PotEng = -4001.5870 E_bond = 0.0779 E_angle = 1.2239 -E_dihed = 0.0827 E_impro = 0.0000 E_vdwl = 741.8126 -E_coul = 14780.5831 E_long = -19525.3672 Press = -617.6337 -Volume = 11216.5405 -SHAKE stats (type/ave/delta) on step 2280000 - 2 1.09 4.3796e-07 - 4 0.945 0 - 5 1 6.7495e-06 - 6 109.47 0.000606573 ----------------- Step 2280000 ----- CPU = 7624.3831 (sec) ---------------- -TotEng = -3416.4506 KinEng = 625.9926 Temp = 289.0012 -PotEng = -4042.4431 E_bond = 0.0299 E_angle = 3.1447 -E_dihed = 0.4727 E_impro = 0.0000 E_vdwl = 781.6755 -E_coul = 14695.7909 E_long = -19523.5569 Press = 199.5977 -Volume = 10965.2360 -SHAKE stats (type/ave/delta) on step 2285000 - 2 1.09011 1.29915e-06 - 4 0.945091 0 - 5 1.0001 8.79736e-06 - 6 109.47 0.000725353 ----------------- Step 2285000 ----- CPU = 7641.6276 (sec) ---------------- -TotEng = -3400.6935 KinEng = 636.0727 Temp = 293.6549 -PotEng = -4036.7662 E_bond = 0.8570 E_angle = 2.1738 -E_dihed = 1.0121 E_impro = 0.0000 E_vdwl = 742.4221 -E_coul = 14740.8050 E_long = -19524.0363 Press = -821.9771 -Volume = 11041.7466 -SHAKE stats (type/ave/delta) on step 2290000 - 2 1.08983 4.48892e-07 - 4 0.944855 0 - 5 0.999847 3.8455e-06 - 6 109.47 0.000361219 ----------------- Step 2290000 ----- CPU = 7658.8036 (sec) ---------------- -TotEng = -3373.7777 KinEng = 671.2037 Temp = 309.8738 -PotEng = -4044.9814 E_bond = 0.0778 E_angle = 2.4518 -E_dihed = 0.2016 E_impro = 0.0000 E_vdwl = 773.2252 -E_coul = 14702.5294 E_long = -19523.4672 Press = 351.5607 -Volume = 10767.6354 -SHAKE stats (type/ave/delta) on step 2295000 - 2 1.09001 9.32835e-08 - 4 0.945006 0 - 5 1.00001 4.04803e-06 - 6 109.47 0.00036962 ----------------- Step 2295000 ----- CPU = 7676.6226 (sec) ---------------- -TotEng = -3341.0923 KinEng = 660.3695 Temp = 304.8720 -PotEng = -4001.4619 E_bond = 0.4047 E_angle = 3.0693 -E_dihed = 1.3052 E_impro = 0.0000 E_vdwl = 769.0327 -E_coul = 14746.0427 E_long = -19521.3165 Press = 267.3597 -Volume = 10854.3910 -SHAKE stats (type/ave/delta) on step 2300000 - 2 1.08999 9.64321e-07 - 4 0.944995 0 - 5 0.999995 7.41289e-06 - 6 109.47 0.000568952 ----------------- Step 2300000 ----- CPU = 7693.9009 (sec) ---------------- -TotEng = -3399.9520 KinEng = 621.2770 Temp = 286.8241 -PotEng = -4021.2290 E_bond = 0.2563 E_angle = 2.6865 -E_dihed = 0.6389 E_impro = 0.0000 E_vdwl = 727.4045 -E_coul = 14774.0689 E_long = -19526.2841 Press = -1132.4637 -Volume = 11256.1706 -SHAKE stats (type/ave/delta) on step 2305000 - 2 1.08998 2.13698e-06 - 4 0.944985 0 - 5 0.999985 5.21219e-06 - 6 109.47 0.000537912 ----------------- Step 2305000 ----- CPU = 7711.0902 (sec) ---------------- -TotEng = -3358.8128 KinEng = 682.4018 Temp = 315.0436 -PotEng = -4041.2146 E_bond = 0.1290 E_angle = 4.0630 -E_dihed = 1.2727 E_impro = 0.0000 E_vdwl = 775.6084 -E_coul = 14702.6465 E_long = -19524.9343 Press = 37.4256 -Volume = 11049.8833 -SHAKE stats (type/ave/delta) on step 2310000 - 2 1.08996 1.23584e-06 - 4 0.944963 0 - 5 0.999962 4.09401e-06 - 6 109.47 0.00049623 ----------------- Step 2310000 ----- CPU = 7728.0658 (sec) ---------------- -TotEng = -3360.9080 KinEng = 617.9330 Temp = 285.2803 -PotEng = -3978.8410 E_bond = 1.4262 E_angle = 3.6983 -E_dihed = 0.0867 E_impro = 0.0000 E_vdwl = 754.2350 -E_coul = 14787.9117 E_long = -19526.1990 Press = -83.8341 -Volume = 11154.6890 -SHAKE stats (type/ave/delta) on step 2315000 - 2 1.08991 2.68502e-07 - 4 0.944924 0 - 5 0.99992 4.92924e-06 - 6 109.47 0.000364364 ----------------- Step 2315000 ----- CPU = 7744.5389 (sec) ---------------- -TotEng = -3380.7274 KinEng = 667.6914 Temp = 308.2522 -PotEng = -4048.4187 E_bond = 1.0426 E_angle = 5.3748 -E_dihed = 0.3250 E_impro = 0.0000 E_vdwl = 797.6668 -E_coul = 14672.5530 E_long = -19525.3809 Press = 453.3364 -Volume = 10954.8819 -SHAKE stats (type/ave/delta) on step 2320000 - 2 1.08997 3.1966e-06 - 4 0.944974 0 - 5 0.999974 6.81053e-06 - 6 109.47 0.000768356 ----------------- Step 2320000 ----- CPU = 7761.4044 (sec) ---------------- -TotEng = -3368.8714 KinEng = 674.6270 Temp = 311.4542 -PotEng = -4043.4984 E_bond = 1.1388 E_angle = 5.2463 -E_dihed = 1.6567 E_impro = 0.0000 E_vdwl = 752.4293 -E_coul = 14721.7746 E_long = -19525.7443 Press = -427.4773 -Volume = 10993.5787 -SHAKE stats (type/ave/delta) on step 2325000 - 2 1.09009 2.07192e-06 - 4 0.945074 0 - 5 1.00008 6.17944e-06 - 6 109.47 0.00049149 ----------------- Step 2325000 ----- CPU = 7778.2763 (sec) ---------------- -TotEng = -3414.6586 KinEng = 634.7394 Temp = 293.0393 -PotEng = -4049.3980 E_bond = 0.2845 E_angle = 3.7730 -E_dihed = 0.0399 E_impro = 0.0000 E_vdwl = 754.4113 -E_coul = 14716.7735 E_long = -19524.6802 Press = -98.3885 -Volume = 10555.3246 -SHAKE stats (type/ave/delta) on step 2330000 - 2 1.08996 9.07514e-07 - 4 0.94497 0 - 5 0.999968 3.63818e-06 - 6 109.47 0.000354044 ----------------- Step 2330000 ----- CPU = 7796.0374 (sec) ---------------- -TotEng = -3368.9121 KinEng = 660.0258 Temp = 304.7133 -PotEng = -4028.9379 E_bond = 0.4773 E_angle = 4.1917 -E_dihed = 0.6033 E_impro = 0.0000 E_vdwl = 752.7427 -E_coul = 14738.5713 E_long = -19525.5241 Press = -25.7537 -Volume = 10733.8236 -SHAKE stats (type/ave/delta) on step 2335000 - 2 1.09003 1.64657e-06 - 4 0.945023 0 - 5 1.00002 8.99136e-06 - 6 109.47 0.00073786 ----------------- Step 2335000 ----- CPU = 7812.6702 (sec) ---------------- -TotEng = -3344.9516 KinEng = 646.3029 Temp = 298.3778 -PotEng = -3991.2545 E_bond = 0.0519 E_angle = 2.3062 -E_dihed = 0.1041 E_impro = 0.0000 E_vdwl = 717.8616 -E_coul = 14813.2607 E_long = -19524.8390 Press = -525.4858 -Volume = 10946.2165 -SHAKE stats (type/ave/delta) on step 2340000 - 2 1.09008 2.85029e-07 - 4 0.945069 0 - 5 1.00007 4.68959e-06 - 6 109.47 0.000406733 ----------------- Step 2340000 ----- CPU = 7829.5239 (sec) ---------------- -TotEng = -3419.1697 KinEng = 652.1707 Temp = 301.0868 -PotEng = -4071.3404 E_bond = 0.1184 E_angle = 3.7498 -E_dihed = 0.3422 E_impro = 0.0000 E_vdwl = 786.5298 -E_coul = 14662.9515 E_long = -19525.0321 Press = -361.6710 -Volume = 11008.9967 -SHAKE stats (type/ave/delta) on step 2345000 - 2 1.09003 1.83286e-06 - 4 0.945029 0 - 5 1.00003 1.09152e-05 - 6 109.47 0.00110948 ----------------- Step 2345000 ----- CPU = 7846.8389 (sec) ---------------- -TotEng = -3385.9796 KinEng = 652.5993 Temp = 301.2847 -PotEng = -4038.5789 E_bond = 0.3419 E_angle = 3.3658 -E_dihed = 1.0882 E_impro = 0.0000 E_vdwl = 750.7891 -E_coul = 14730.9367 E_long = -19525.1007 Press = -593.3557 -Volume = 11073.2603 -SHAKE stats (type/ave/delta) on step 2350000 - 2 1.09 3.27511e-06 - 4 0.945004 0 - 5 1 7.16436e-06 - 6 109.47 0.000848847 ----------------- Step 2350000 ----- CPU = 7864.4738 (sec) ---------------- -TotEng = -3322.7004 KinEng = 672.5974 Temp = 310.5172 -PotEng = -3995.2978 E_bond = 0.1017 E_angle = 2.1572 -E_dihed = 0.4190 E_impro = 0.0000 E_vdwl = 691.0776 -E_coul = 14834.8544 E_long = -19523.9078 Press = -1024.0783 -Volume = 10880.0503 -SHAKE stats (type/ave/delta) on step 2355000 - 2 1.0901 8.42599e-08 - 4 0.945083 0 - 5 1.00009 3.81834e-06 - 6 109.47 0.000354101 ----------------- Step 2355000 ----- CPU = 7881.5029 (sec) ---------------- -TotEng = -3383.0976 KinEng = 659.5790 Temp = 304.5070 -PotEng = -4042.6766 E_bond = 0.1701 E_angle = 3.7119 -E_dihed = 1.4067 E_impro = 0.0000 E_vdwl = 761.3503 -E_coul = 14712.6489 E_long = -19521.9646 Press = -40.9587 -Volume = 10753.0607 -SHAKE stats (type/ave/delta) on step 2360000 - 2 1.09011 4.02983e-06 - 4 0.945095 0 - 5 1.0001 1.39973e-05 - 6 109.47 0.000911942 ----------------- Step 2360000 ----- CPU = 7898.5855 (sec) ---------------- -TotEng = -3320.2992 KinEng = 696.4966 Temp = 321.5507 -PotEng = -4016.7958 E_bond = 0.0997 E_angle = 3.2410 -E_dihed = 0.1185 E_impro = 0.0000 E_vdwl = 771.3212 -E_coul = 14731.9029 E_long = -19523.4791 Press = 80.3958 -Volume = 10960.7997 -SHAKE stats (type/ave/delta) on step 2365000 - 2 1.09 8.15296e-07 - 4 0.945003 0 - 5 1 9.56751e-06 - 6 109.47 0.000728504 ----------------- Step 2365000 ----- CPU = 7915.6765 (sec) ---------------- -TotEng = -3311.5648 KinEng = 668.5212 Temp = 308.6353 -PotEng = -3980.0860 E_bond = 0.0370 E_angle = 2.5501 -E_dihed = 0.4897 E_impro = 0.0000 E_vdwl = 762.8404 -E_coul = 14778.4424 E_long = -19524.4456 Press = 284.5654 -Volume = 10963.4946 -SHAKE stats (type/ave/delta) on step 2370000 - 2 1.09001 5.79344e-07 - 4 0.945007 0 - 5 1.00001 3.73951e-06 - 6 109.47 0.000353594 ----------------- Step 2370000 ----- CPU = 7932.6680 (sec) ---------------- -TotEng = -3409.4724 KinEng = 663.7273 Temp = 306.4221 -PotEng = -4073.1997 E_bond = 0.1621 E_angle = 2.1055 -E_dihed = 0.6402 E_impro = 0.0000 E_vdwl = 758.5768 -E_coul = 14688.9133 E_long = -19523.5976 Press = -656.6770 -Volume = 10942.5463 -SHAKE stats (type/ave/delta) on step 2375000 - 2 1.08996 1.10262e-06 - 4 0.944962 0 - 5 0.99996 7.19664e-06 - 6 109.47 0.000404937 ----------------- Step 2375000 ----- CPU = 7949.8744 (sec) ---------------- -TotEng = -3376.5190 KinEng = 647.8837 Temp = 299.1077 -PotEng = -4024.4028 E_bond = 0.2539 E_angle = 3.3075 -E_dihed = 0.1879 E_impro = 0.0000 E_vdwl = 757.9585 -E_coul = 14738.0432 E_long = -19524.1539 Press = -67.0943 -Volume = 10897.4252 -SHAKE stats (type/ave/delta) on step 2380000 - 2 1.08995 9.30097e-07 - 4 0.94496 0 - 5 0.999958 7.76967e-06 - 6 109.47 0.000546457 ----------------- Step 2380000 ----- CPU = 7965.4314 (sec) ---------------- -TotEng = -3368.0751 KinEng = 653.8628 Temp = 301.8680 -PotEng = -4021.9379 E_bond = 1.0994 E_angle = 5.3212 -E_dihed = 0.3266 E_impro = 0.0000 E_vdwl = 763.9498 -E_coul = 14732.5068 E_long = -19525.1418 Press = -109.4376 -Volume = 10944.9510 -SHAKE stats (type/ave/delta) on step 2385000 - 2 1.08987 9.29752e-07 - 4 0.944887 0 - 5 0.999882 5.81673e-06 - 6 109.47 0.000465298 ----------------- Step 2385000 ----- CPU = 7981.1178 (sec) ---------------- -TotEng = -3382.5930 KinEng = 658.3421 Temp = 303.9359 -PotEng = -4040.9350 E_bond = 1.6524 E_angle = 3.4424 -E_dihed = 0.3587 E_impro = 0.0000 E_vdwl = 851.8333 -E_coul = 14627.4539 E_long = -19525.6758 Press = 1670.5634 -Volume = 10955.2415 -SHAKE stats (type/ave/delta) on step 2390000 - 2 1.08993 8.6805e-07 - 4 0.944938 0 - 5 0.999936 5.2948e-06 - 6 109.47 0.000548264 ----------------- Step 2390000 ----- CPU = 7996.9577 (sec) ---------------- -TotEng = -3326.0123 KinEng = 635.7513 Temp = 293.5065 -PotEng = -3961.7637 E_bond = 2.6008 E_angle = 6.0141 -E_dihed = 0.2345 E_impro = 0.0000 E_vdwl = 708.0928 -E_coul = 14846.8489 E_long = -19525.5548 Press = -918.9403 -Volume = 11076.0018 -SHAKE stats (type/ave/delta) on step 2395000 - 2 1.09006 1.32073e-06 - 4 0.945053 0 - 5 1.00006 7.23604e-06 - 6 109.47 0.000699858 ----------------- Step 2395000 ----- CPU = 8012.2923 (sec) ---------------- -TotEng = -3368.2674 KinEng = 660.4014 Temp = 304.8867 -PotEng = -4028.6688 E_bond = 1.2481 E_angle = 1.3343 -E_dihed = 0.4636 E_impro = 0.0000 E_vdwl = 731.9947 -E_coul = 14762.0441 E_long = -19525.7536 Press = -767.8702 -Volume = 11092.4508 -SHAKE stats (type/ave/delta) on step 2400000 - 2 1.09009 3.76484e-07 - 4 0.945075 0 - 5 1.00008 4.71543e-06 - 6 109.47 0.000380906 ----------------- Step 2400000 ----- CPU = 8027.5712 (sec) ---------------- -TotEng = -3309.2793 KinEng = 651.1281 Temp = 300.6055 -PotEng = -3960.4074 E_bond = 0.3629 E_angle = 3.5558 -E_dihed = 0.3627 E_impro = 0.0000 E_vdwl = 762.7789 -E_coul = 14795.1805 E_long = -19522.6481 Press = 399.3323 -Volume = 11034.7281 -SHAKE stats (type/ave/delta) on step 2405000 - 2 1.08997 3.76451e-07 - 4 0.944971 0 - 5 0.99997 7.48701e-06 - 6 109.47 0.000490968 ----------------- Step 2405000 ----- CPU = 8043.9152 (sec) ---------------- -TotEng = -3372.1319 KinEng = 642.2733 Temp = 296.5175 -PotEng = -4014.4053 E_bond = 0.6181 E_angle = 3.0160 -E_dihed = 0.6225 E_impro = 0.0000 E_vdwl = 799.4718 -E_coul = 14706.8003 E_long = -19524.9340 Press = 1320.4242 -Volume = 10597.2101 -SHAKE stats (type/ave/delta) on step 2410000 - 2 1.08994 9.46476e-07 - 4 0.944949 0 - 5 0.999946 5.46698e-06 - 6 109.47 0.000520235 ----------------- Step 2410000 ----- CPU = 8060.4525 (sec) ---------------- -TotEng = -3365.0954 KinEng = 624.2371 Temp = 288.1908 -PotEng = -3989.3325 E_bond = 0.0454 E_angle = 2.2937 -E_dihed = 0.2333 E_impro = 0.0000 E_vdwl = 716.8241 -E_coul = 14814.4698 E_long = -19523.1988 Press = -606.2366 -Volume = 10848.1948 -SHAKE stats (type/ave/delta) on step 2415000 - 2 1.08995 1.13831e-06 - 4 0.94496 0 - 5 0.999959 9.44972e-06 - 6 109.47 0.00104595 ----------------- Step 2415000 ----- CPU = 8077.2743 (sec) ---------------- -TotEng = -3386.0122 KinEng = 623.8781 Temp = 288.0250 -PotEng = -4009.8902 E_bond = 0.4936 E_angle = 3.4138 -E_dihed = 0.7328 E_impro = 0.0000 E_vdwl = 815.3798 -E_coul = 14695.0279 E_long = -19524.9382 Press = 891.1489 -Volume = 11175.5228 -SHAKE stats (type/ave/delta) on step 2420000 - 2 1.09006 3.34295e-07 - 4 0.945056 0 - 5 1.00006 5.35324e-06 - 6 109.47 0.000455373 ----------------- Step 2420000 ----- CPU = 8094.2362 (sec) ---------------- -TotEng = -3428.6159 KinEng = 618.9951 Temp = 285.7707 -PotEng = -4047.6110 E_bond = 0.7419 E_angle = 2.1983 -E_dihed = 1.0029 E_impro = 0.0000 E_vdwl = 821.2706 -E_coul = 14651.0115 E_long = -19523.8362 Press = 939.3754 -Volume = 10923.1823 -SHAKE stats (type/ave/delta) on step 2425000 - 2 1.09016 8.13321e-08 - 4 0.945137 0 - 5 1.00015 3.27208e-06 - 6 109.47 0.000328122 ----------------- Step 2425000 ----- CPU = 8111.2285 (sec) ---------------- -TotEng = -3328.6320 KinEng = 674.6537 Temp = 311.4665 -PotEng = -4003.2857 E_bond = 0.2144 E_angle = 4.3394 -E_dihed = 0.1263 E_impro = 0.0000 E_vdwl = 733.5522 -E_coul = 14783.2063 E_long = -19524.7244 Press = -580.4101 -Volume = 11043.4383 -SHAKE stats (type/ave/delta) on step 2430000 - 2 1.09001 7.08232e-07 - 4 0.945006 0 - 5 1.00001 5.68864e-06 - 6 109.47 0.000449183 ----------------- Step 2430000 ----- CPU = 8127.8547 (sec) ---------------- -TotEng = -3357.4644 KinEng = 650.5124 Temp = 300.3212 -PotEng = -4007.9768 E_bond = 0.5316 E_angle = 3.3694 -E_dihed = 1.5374 E_impro = 0.0000 E_vdwl = 779.4817 -E_coul = 14731.7672 E_long = -19524.6641 Press = 393.2365 -Volume = 10802.2411 -SHAKE stats (type/ave/delta) on step 2435000 - 2 1.08995 2.21424e-06 - 4 0.944958 0 - 5 0.999956 7.35947e-06 - 6 109.47 0.000791174 ----------------- Step 2435000 ----- CPU = 8145.2146 (sec) ---------------- -TotEng = -3403.2345 KinEng = 659.3468 Temp = 304.3998 -PotEng = -4062.5813 E_bond = 0.4899 E_angle = 4.7088 -E_dihed = 0.9247 E_impro = 0.0000 E_vdwl = 809.2569 -E_coul = 14645.0046 E_long = -19522.9663 Press = 666.4326 -Volume = 10960.1427 -SHAKE stats (type/ave/delta) on step 2440000 - 2 1.09002 1.96614e-06 - 4 0.945019 0 - 5 1.00002 7.93351e-06 - 6 109.47 0.000769918 ----------------- Step 2440000 ----- CPU = 8161.9194 (sec) ---------------- -TotEng = -3360.3660 KinEng = 659.6174 Temp = 304.5247 -PotEng = -4019.9834 E_bond = 0.1551 E_angle = 8.6354 -E_dihed = 0.9820 E_impro = 0.0000 E_vdwl = 776.7823 -E_coul = 14716.2670 E_long = -19522.8052 Press = 271.0160 -Volume = 10896.8951 -SHAKE stats (type/ave/delta) on step 2445000 - 2 1.08997 1.95275e-06 - 4 0.944975 0 - 5 0.999975 6.40918e-06 - 6 109.47 0.000567257 ----------------- Step 2445000 ----- CPU = 8179.4648 (sec) ---------------- -TotEng = -3409.5667 KinEng = 623.7699 Temp = 287.9750 -PotEng = -4033.3366 E_bond = 0.3090 E_angle = 4.9227 -E_dihed = 0.7364 E_impro = 0.0000 E_vdwl = 788.8962 -E_coul = 14697.4253 E_long = -19525.6262 Press = 684.1398 -Volume = 10735.0062 -SHAKE stats (type/ave/delta) on step 2450000 - 2 1.09002 4.12206e-06 - 4 0.945019 0 - 5 1.00002 9.45919e-06 - 6 109.47 0.000862958 ----------------- Step 2450000 ----- CPU = 8196.8539 (sec) ---------------- -TotEng = -3353.9753 KinEng = 661.3793 Temp = 305.3382 -PotEng = -4015.3546 E_bond = 0.4021 E_angle = 7.0058 -E_dihed = 0.4128 E_impro = 0.0000 E_vdwl = 701.2734 -E_coul = 14799.0106 E_long = -19523.4594 Press = -1176.6152 -Volume = 11055.0223 -SHAKE stats (type/ave/delta) on step 2455000 - 2 1.08994 1.14116e-06 - 4 0.944944 0 - 5 0.999942 5.28283e-06 - 6 109.47 0.000453238 ----------------- Step 2455000 ----- CPU = 8213.9807 (sec) ---------------- -TotEng = -3332.7907 KinEng = 685.6286 Temp = 316.5333 -PotEng = -4018.4193 E_bond = 0.2638 E_angle = 5.4801 -E_dihed = 0.3360 E_impro = 0.0000 E_vdwl = 760.1796 -E_coul = 14739.3877 E_long = -19524.0665 Press = 56.1842 -Volume = 10913.5152 -SHAKE stats (type/ave/delta) on step 2460000 - 2 1.08999 1.36825e-06 - 4 0.944992 0 - 5 0.999992 5.0658e-06 - 6 109.47 0.000464407 ----------------- Step 2460000 ----- CPU = 8230.9411 (sec) ---------------- -TotEng = -3367.1322 KinEng = 616.9089 Temp = 284.8076 -PotEng = -3984.0412 E_bond = 0.0589 E_angle = 3.0877 -E_dihed = 0.1654 E_impro = 0.0000 E_vdwl = 743.5311 -E_coul = 14794.2782 E_long = -19525.1624 Press = -6.1637 -Volume = 10951.9328 -SHAKE stats (type/ave/delta) on step 2465000 - 2 1.09006 1.67767e-06 - 4 0.94505 0 - 5 1.00005 5.57303e-06 - 6 109.47 0.000462166 ----------------- Step 2465000 ----- CPU = 8247.7893 (sec) ---------------- -TotEng = -3440.7430 KinEng = 617.1934 Temp = 284.9389 -PotEng = -4057.9364 E_bond = 1.2502 E_angle = 2.8815 -E_dihed = 1.0712 E_impro = 0.0000 E_vdwl = 833.7511 -E_coul = 14627.0402 E_long = -19523.9306 Press = 1593.2942 -Volume = 10713.3461 -SHAKE stats (type/ave/delta) on step 2470000 - 2 1.0899 5.35326e-07 - 4 0.944911 0 - 5 0.999906 4.45796e-06 - 6 109.47 0.000374872 ----------------- Step 2470000 ----- CPU = 8264.8736 (sec) ---------------- -TotEng = -3358.4435 KinEng = 646.9547 Temp = 298.6788 -PotEng = -4005.3982 E_bond = 0.4686 E_angle = 2.8292 -E_dihed = 0.3587 E_impro = 0.0000 E_vdwl = 764.9961 -E_coul = 14752.2650 E_long = -19526.3158 Press = 191.0275 -Volume = 10985.2779 -SHAKE stats (type/ave/delta) on step 2475000 - 2 1.08995 2.07454e-06 - 4 0.944956 0 - 5 0.999953 6.28707e-06 - 6 109.47 0.00074402 ----------------- Step 2475000 ----- CPU = 8281.7740 (sec) ---------------- -TotEng = -3349.6428 KinEng = 665.2020 Temp = 307.1030 -PotEng = -4014.8448 E_bond = 0.6141 E_angle = 4.5777 -E_dihed = 0.3922 E_impro = 0.0000 E_vdwl = 813.7039 -E_coul = 14689.8375 E_long = -19523.9702 Press = 972.0023 -Volume = 11089.8628 -SHAKE stats (type/ave/delta) on step 2480000 - 2 1.09013 2.10709e-06 - 4 0.945111 0 - 5 1.00012 5.28726e-06 - 6 109.47 0.000549985 ----------------- Step 2480000 ----- CPU = 8298.2921 (sec) ---------------- -TotEng = -3396.6120 KinEng = 612.9993 Temp = 283.0026 -PotEng = -4009.6113 E_bond = 0.0495 E_angle = 5.0486 -E_dihed = 0.7271 E_impro = 0.0000 E_vdwl = 800.5533 -E_coul = 14710.6880 E_long = -19526.6777 Press = 764.2428 -Volume = 10931.2764 -SHAKE stats (type/ave/delta) on step 2485000 - 2 1.08997 2.40774e-06 - 4 0.944976 0 - 5 0.999976 6.63149e-06 - 6 109.47 0.000853951 ----------------- Step 2485000 ----- CPU = 8315.1937 (sec) ---------------- -TotEng = -3335.2532 KinEng = 663.5231 Temp = 306.3279 -PotEng = -3998.7763 E_bond = 0.0407 E_angle = 5.7371 -E_dihed = 0.9477 E_impro = 0.0000 E_vdwl = 767.9866 -E_coul = 14750.4102 E_long = -19523.8986 Press = 283.9377 -Volume = 11045.6976 -SHAKE stats (type/ave/delta) on step 2490000 - 2 1.08992 2.11742e-06 - 4 0.94493 0 - 5 0.999926 8.55577e-06 - 6 109.47 0.000759038 ----------------- Step 2490000 ----- CPU = 8330.9682 (sec) ---------------- -TotEng = -3328.3075 KinEng = 654.1394 Temp = 301.9957 -PotEng = -3982.4469 E_bond = 0.0283 E_angle = 4.4490 -E_dihed = 0.7149 E_impro = 0.0000 E_vdwl = 769.0748 -E_coul = 14768.6967 E_long = -19525.4106 Press = 57.9365 -Volume = 11118.3115 -SHAKE stats (type/ave/delta) on step 2495000 - 2 1.09004 1.24516e-07 - 4 0.945031 0 - 5 1.00003 3.68079e-06 - 6 109.47 0.000353323 ----------------- Step 2495000 ----- CPU = 8347.1411 (sec) ---------------- -TotEng = -3431.7969 KinEng = 637.8903 Temp = 294.4940 -PotEng = -4069.6872 E_bond = 0.3042 E_angle = 2.4290 -E_dihed = 2.1077 E_impro = 0.0000 E_vdwl = 793.1041 -E_coul = 14657.7688 E_long = -19525.4010 Press = 206.8309 -Volume = 10811.2197 -SHAKE stats (type/ave/delta) on step 2500000 - 2 1.09009 2.16912e-06 - 4 0.945081 0 - 5 1.00009 8.43249e-06 - 6 109.47 0.000802281 ----------------- Step 2500000 ----- CPU = 8363.3111 (sec) ---------------- -TotEng = -3407.5670 KinEng = 614.0678 Temp = 283.4959 -PotEng = -4021.6348 E_bond = 0.1065 E_angle = 2.2100 -E_dihed = 1.0090 E_impro = 0.0000 E_vdwl = 694.6476 -E_coul = 14802.9104 E_long = -19522.5184 Press = -1612.9027 -Volume = 11069.8617 -Loop time of 8363.31 on 6 procs for 2500000 steps with 1090 atoms - -Pair time (%) = 4689.03 (56.0667) -Bond time (%) = 14.1708 (0.16944) -Kspce time (%) = 1290.83 (15.4344) -Neigh time (%) = 690.183 (8.2525) -Comm time (%) = 620.646 (7.42105) -Outpt time (%) = 0.0944748 (0.00112963) -Other time (%) = 1058.36 (12.6548) - -Nlocal: 181.667 ave 193 max 170 min -Histogram: 1 0 1 0 0 2 1 0 0 1 -Nghost: 4813.33 ave 4893 max 4736 min -Histogram: 1 1 0 0 0 1 2 0 0 1 -Neighs: 64773.3 ave 68618 max 59375 min -Histogram: 1 0 0 1 1 0 0 1 0 2 - -Total # of neighbors = 388640 -Ave neighs/atom = 356.55 -Ave special neighs/atom = 2.05872 -Neighbor list builds = 206212 -Dangerous builds = 33124 - -write_restart restart.*.lmp -PPPM initialization ... - G vector (1/distance) = 0.267244 - grid = 12 12 12 - stencil order = 5 - estimated absolute RMS force accuracy = 0.026276 - estimated relative force accuracy = 7.91294e-05 - using double precision FFTs - 3d grid and FFT values/proc = 2717 288 -write_data data.*.lmp -PPPM initialization ... - G vector (1/distance) = 0.267244 - grid = 12 12 12 - stencil order = 5 - estimated absolute RMS force accuracy = 0.026276 - estimated relative force accuracy = 7.91294e-05 - using double precision FFTs - 3d grid and FFT values/proc = 2717 288 diff --git a/examples/USER/fep/CH4-CF4/README.md b/examples/USER/fep/CH4-CF4/README.md index df01a78563..7afe9138a8 100644 --- a/examples/USER/fep/CH4-CF4/README.md +++ b/examples/USER/fep/CH4-CF4/README.md @@ -25,6 +25,11 @@ following: exponent of the coupling parameter lambda in the soft-core pair potentials was in this example n = 1. +* Atoms of the fragments being created should not interact with atoms being + deleted. In this small solute this is guaranteed by the exclusion of 1-2 + and 1-3 interactions, so no modifications of the *pair_coeff* are needed. + Otherwise the LJ epsilon of those interactions should be zeroed. + * Eletrostatic charges that are modified are varied linearly from the initial to the final values. This keeps the overall charge of the molecule constant, which is good for the long range electrostatics @@ -34,6 +39,10 @@ The following directories contain input files and results for calculations using the free-energy perturbation and Bennet's acceptance ratio (BAR) method: +* `mols` -- molecule description files and force field database used + to create the initial configurations used for the simulations + `data.0.lmp` and `data.1.lmp` + * `fep01` -- Calculation using FEP, 20-step transformation of a CH4 molecule into CF4, constant NpT. Results in `fep01.fep` diff --git a/examples/USER/fep/CH4-CF4/bar01/log.lammps b/examples/USER/fep/CH4-CF4/bar01/log.bar01 similarity index 100% rename from examples/USER/fep/CH4-CF4/bar01/log.lammps rename to examples/USER/fep/CH4-CF4/bar01/log.bar01 diff --git a/examples/USER/fep/CH4-CF4/bar10/log.lammps b/examples/USER/fep/CH4-CF4/bar10/log.ber10 similarity index 100% rename from examples/USER/fep/CH4-CF4/bar10/log.lammps rename to examples/USER/fep/CH4-CF4/bar10/log.ber10 diff --git a/examples/USER/fep/CH4-CF4/fep01/log.lammps b/examples/USER/fep/CH4-CF4/fep01/log.fep01 similarity index 100% rename from examples/USER/fep/CH4-CF4/fep01/log.lammps rename to examples/USER/fep/CH4-CF4/fep01/log.fep01 diff --git a/examples/USER/fep/CH4-CF4/fep10/log.lammps b/examples/USER/fep/CH4-CF4/fep10/log.fep01 similarity index 100% rename from examples/USER/fep/CH4-CF4/fep10/log.lammps rename to examples/USER/fep/CH4-CF4/fep10/log.fep01 diff --git a/examples/USER/fep/CH4hyd/fdti01/log.lammps b/examples/USER/fep/CH4hyd/fdti01/log.fdti01 similarity index 100% rename from examples/USER/fep/CH4hyd/fdti01/log.lammps rename to examples/USER/fep/CH4hyd/fdti01/log.fdti01 diff --git a/examples/USER/fep/CH4hyd/fdti10/log.lammps b/examples/USER/fep/CH4hyd/fdti10/log.fdti10 similarity index 100% rename from examples/USER/fep/CH4hyd/fdti10/log.lammps rename to examples/USER/fep/CH4hyd/fdti10/log.fdti10 diff --git a/examples/USER/fep/CH4hyd/fep01/log.lammps b/examples/USER/fep/CH4hyd/fep01/log.fep01 similarity index 100% rename from examples/USER/fep/CH4hyd/fep01/log.lammps rename to examples/USER/fep/CH4hyd/fep01/log.fep01 diff --git a/examples/USER/fep/CH4hyd/fep10/log.lammps b/examples/USER/fep/CH4hyd/fep10/log.fep10 similarity index 100% rename from examples/USER/fep/CH4hyd/fep10/log.lammps rename to examples/USER/fep/CH4hyd/fep10/log.fep10 diff --git a/examples/USER/fep/README b/examples/USER/fep/README deleted file mode 100644 index 1471fb2d77..0000000000 --- a/examples/USER/fep/README +++ /dev/null @@ -1,14 +0,0 @@ -compute fep examples -==================== - -* `CH4hyd` -- free energy of hydration of methane (simple). FEP - and FDTI methods. - -* `CH4-CF4` -- free energy difference of transforming methane into - perfluoromethane, in water (quite simple). FEP, FDTI and BAR methods. - -* `CC-CO` -- free energy difference of transforming ethane into - methanol, in water (more complex). FEP, TI and BAR methods. - -* 'C7inEthanol' -- insertion / deletion of a hexane molecule in ethanol. - The hexane is described by the lj/class2/coul/long/soft potential. diff --git a/examples/USER/fep/README.md b/examples/USER/fep/README.md new file mode 100644 index 0000000000..416af526e7 --- /dev/null +++ b/examples/USER/fep/README.md @@ -0,0 +1,22 @@ +compute fep examples +==================== + +The examples below illustrate the use of *compute fep*, *fix adapt/fep* and +*pair lj/cut/coul/long/soft* to calculate free energy differences. They present +just one version of many possible ways of constructing a path from the initial +to the final states. + +* `CH4hyd` -- free energy of hydration of methane (simple). FEP + and FDTI methods. + +* `CH4-CF4` -- free energy difference of transforming methane into + perfluoromethane, in water (quite simple). FEP and BAR methods. + +* `CC-CO` -- hydration free energy difference between ethane and methanol + (a bit more complex). FEP method. + +* `C7inEthanol` -- insertion / deletion of a hexane molecule in ethanol. + The hexane is described by the *lj/class2/coul/long/soft* potential. + +* `quicktests` -- very short runs with charged Lennard-Jones atoms to test + *compute fep*, *fix adapt/fep* and *pair lj/cut/coul/long/soft*. diff --git a/examples/USER/fep/quicktests/in_adapt.lmp b/examples/USER/fep/quicktests/in_adapt.lmp new file mode 100644 index 0000000000..49b7810278 --- /dev/null +++ b/examples/USER/fep/quicktests/in_adapt.lmp @@ -0,0 +1,56 @@ +# two LJ particles + +units real +boundary p p p + +atom_style charge +pair_style lj/cut/coul/long/soft 1.0 0.0 0.0 12.0 12.0 + +region box block -15.0 15.0 -15.0 15.0 -15.0 15.0 +create_box 2 box + +# just two atoms... +#create_atoms 1 single 0.0 0.0 0.0 +## create_atoms 2 single 3.36738 0.0 0.0 +#create_atoms 2 single 6.0 0.0 0.0 + +# ...or a few on a lattice +lattice bcc 5.0 +create_atoms 1 box basis 1 1 basis 2 2 + + +mass 1 12.011 +mass 2 12.011 + +pair_coeff 1 1 0.1 3.0 1.0 +pair_coeff 1 2 0.1 3.0 1.0 +pair_coeff 2 2 0.1 3.0 1.0 + +set type 1 charge 0.1 +set type 2 charge -0.1 + +kspace_style pppm 1.0e-5 + +timestep 2.0 + +velocity all create 300.0 12345 + +fix INTEG all nvt temp 300.0 300.0 $(100.0*dt) + +variable lam equal ramp(1.0,0.0) +variable q1 equal 0.1*v_lam +variable q2 equal -0.1*v_lam + +fix ADAPT all adapt/fep 200 & + pair lj/cut/coul/long/soft lambda * * v_lam & + atom charge 1 v_q1 atom charge 2 v_q2 + +thermo_style custom step etotal ke pe epair evdwl ecoul elong temp press v_lam v_q1 v_q2 +thermo 200 + +#dump TRAJ all custom 20 dump.lammpstrj id type element xu yu zu +#dump_modify TRAJ element C N + +run 2000 + +#write_data data.*.lmp diff --git a/examples/USER/fep/quicktests/in_fep_soft.lmp b/examples/USER/fep/quicktests/in_fep_soft.lmp new file mode 100644 index 0000000000..ea49bc7e17 --- /dev/null +++ b/examples/USER/fep/quicktests/in_fep_soft.lmp @@ -0,0 +1,58 @@ +# two LJ particles + +units real +boundary p p p + +atom_style charge +pair_style lj/cut/coul/long/soft 1.0 0.0 0.0 12.0 12.0 + +region box block -15.0 15.0 -15.0 15.0 -15.0 15.0 +create_box 2 box + +# just two atoms... +#create_atoms 1 single 0.0 0.0 0.0 +## create_atoms 2 single 3.36738 0.0 0.0 +#create_atoms 2 single 6.0 0.0 0.0 + +# ...or a few on a lattice +lattice bcc 5.0 +create_atoms 1 box basis 1 1 basis 2 2 + + +mass 1 12.011 +mass 2 12.011 + +pair_coeff 1 1 0.1 3.0 1.0 +pair_coeff 1 2 0.1 3.0 1.0 +pair_coeff 2 2 0.1 3.0 1.0 + +set type 1 charge 0.1 +set type 2 charge -0.1 + +kspace_style pppm 1.0e-5 + +timestep 2.0 + +velocity all create 300.0 12345 + +fix INTEG all nvt temp 300.0 300.0 $(100.0*dt) + +variable dlam equal -0.1 +variable dq equal -0.01 +variable mdq equal -v_dq + +compute FEP all fep 300.0 & + pair lj/cut/coul/long/soft lambda * * v_dlam & + atom charge 1 v_dq atom charge 2 v_mdq + +variable diff equal "0.1*evdwl + (1.0-0.9^3)*ecoul + (1.0-0.9^2)*elong + c_FEP[1]" + +thermo_style custom step etotal epair evdwl ecoul elong temp press c_FEP[1] v_diff +thermo 200 + +#dump TRAJ all custom 20 dump.lammpstrj id type element xu yu zu +#dump_modify TRAJ element C N + +run 2000 + +#write_data data.*.lmp diff --git a/examples/USER/fep/quicktests/log.adapt b/examples/USER/fep/quicktests/log.adapt new file mode 100644 index 0000000000..00e9ab294a --- /dev/null +++ b/examples/USER/fep/quicktests/log.adapt @@ -0,0 +1,128 @@ +LAMMPS (10 Feb 2021) +# two LJ particles + +units real +boundary p p p + +atom_style charge +pair_style lj/cut/coul/long/soft 1.0 0.0 0.0 12.0 12.0 + +region box block -15.0 15.0 -15.0 15.0 -15.0 15.0 +create_box 2 box +Created orthogonal box = (-15.000000 -15.000000 -15.000000) to (15.000000 15.000000 15.000000) + 1 by 1 by 1 MPI processor grid + +# just two atoms... +#create_atoms 1 single 0.0 0.0 0.0 +## create_atoms 2 single 3.36738 0.0 0.0 +#create_atoms 2 single 6.0 0.0 0.0 + +# ...or a few on a lattice +lattice bcc 5.0 +Lattice spacing in x,y,z = 5.0000000 5.0000000 5.0000000 +create_atoms 1 box basis 1 1 basis 2 2 +Created 432 atoms + create_atoms CPU = 0.000 seconds + + +mass 1 12.011 +mass 2 12.011 + +pair_coeff 1 1 0.1 3.0 1.0 +pair_coeff 1 2 0.1 3.0 1.0 +pair_coeff 2 2 0.1 3.0 1.0 + +set type 1 charge 0.1 +Setting atom values ... + 216 settings made for charge +set type 2 charge -0.1 +Setting atom values ... + 216 settings made for charge + +kspace_style pppm 1.0e-5 + +timestep 2.0 + +velocity all create 300.0 12345 + +fix INTEG all nvt temp 300.0 300.0 $(100.0*dt) +fix INTEG all nvt temp 300.0 300.0 200 + +variable lam equal ramp(1.0,0.0) +variable q1 equal 0.1*v_lam +variable q2 equal -0.1*v_lam + +fix ADAPT all adapt/fep 200 pair lj/cut/coul/long/soft lambda * * v_lam atom charge 1 v_q1 atom charge 2 v_q2 + +thermo_style custom step etotal ke pe epair evdwl ecoul elong temp press v_lam v_q1 v_q2 +thermo 200 + +#dump TRAJ all custom 20 dump.lammpstrj id type element xu yu zu +#dump_modify TRAJ element C N + +run 2000 +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339) + G vector (1/distance) = 0.18385633 + grid = 8 8 8 + stencil order = 5 + estimated absolute RMS force accuracy = 0.0026371085 + estimated relative force accuracy = 7.9415739e-06 + using double precision FFTW3 + 3d grid and FFT values/proc = 2197 512 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 5 5 5 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut/coul/long/soft, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.832 | 3.832 | 3.832 Mbytes +Step TotEng KinEng PotEng E_pair E_vdwl E_coul E_long Temp Press v_lam v_q1 v_q2 + 0 -12.26816 385.41874 -397.6869 -397.6869 -104.94426 -143.9636 -148.77903 300 -85.376499 1 0.1 -0.1 + 200 100.16354 367.45985 -267.29631 -267.29631 -81.614062 -73.094016 -112.58823 286.02127 773.38887 0.9 0.09 -0.09 + 400 212.21213 408.60204 -196.38992 -196.38992 -61.139783 -47.980995 -87.269141 318.04529 999.04315 0.8 0.08 -0.08 + 600 236.48535 384.11175 -147.6264 -147.6264 -50.471465 -30.008006 -67.146932 298.98267 991.19571 0.7 0.07 -0.07 + 800 296.13924 393.67656 -97.537322 -97.537322 -35.286021 -14.501948 -47.749352 306.42767 1072.3208 0.6 0.06 -0.06 + 1000 321.41212 388.66588 -67.253761 -67.253761 -27.633917 -7.5804948 -32.03935 302.52749 1042.921 0.5 0.05 -0.05 + 1200 361.76959 401.68937 -39.919779 -39.919779 -18.818919 -2.1433883 -18.957472 312.66464 1024.5985 0.4 0.04 -0.04 + 1400 378.95801 397.71207 -18.754062 -18.754062 -8.3450648 -0.50003204 -9.9089656 309.56881 1009.4706 0.3 0.03 -0.03 + 1600 377.85273 381.94383 -4.0910985 -4.0910985 -0.39457825 -0.054299578 -3.6422206 297.29522 937.1911 0.2 0.02 -0.02 + 1800 395.79855 387.74178 8.0567724 8.0567724 8.9308992 -0.0096463334 -0.8644804 301.8082 905.24994 0.1 0.01 -0.01 +WARNING: Using kspace solver on system with no charge (src/lammps/src/kspace.cpp:311) + 2000 395.41984 395.41984 0 0 0 0 0 307.7846 669.46448 0 0 -0 +Loop time of 2.57067 on 1 procs for 2000 steps with 432 atoms + +Performance: 134.439 ns/day, 0.179 hours/ns, 778.006 timesteps/s +99.6% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.11 | 2.11 | 2.11 | 0.0 | 82.08 +Kspace | 0.34475 | 0.34475 | 0.34475 | 0.0 | 13.41 +Neigh | 0.074478 | 0.074478 | 0.074478 | 0.0 | 2.90 +Comm | 0.023527 | 0.023527 | 0.023527 | 0.0 | 0.92 +Output | 0.000318 | 0.000318 | 0.000318 | 0.0 | 0.01 +Modify | 0.012899 | 0.012899 | 0.012899 | 0.0 | 0.50 +Other | | 0.004675 | | | 0.18 + +Nlocal: 432.000 ave 432 max 432 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 2702.00 ave 2702 max 2702 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 39560.0 ave 39560 max 39560 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 39560 +Ave neighs/atom = 91.574074 +Neighbor list builds = 66 +Dangerous builds = 0 + +#write_data data.*.lmp +Total wall time: 0:00:02 diff --git a/examples/USER/fep/quicktests/log.fep_soft b/examples/USER/fep/quicktests/log.fep_soft new file mode 100644 index 0000000000..ace0c4631e --- /dev/null +++ b/examples/USER/fep/quicktests/log.fep_soft @@ -0,0 +1,135 @@ +LAMMPS (10 Feb 2021) +# two LJ particles + +units real +boundary p p p + +atom_style charge +pair_style lj/cut/coul/long/soft 1.0 0.0 0.0 12.0 12.0 + +region box block -15.0 15.0 -15.0 15.0 -15.0 15.0 +create_box 2 box +Created orthogonal box = (-15.000000 -15.000000 -15.000000) to (15.000000 15.000000 15.000000) + 1 by 1 by 1 MPI processor grid + +# just two atoms... +#create_atoms 1 single 0.0 0.0 0.0 +## create_atoms 2 single 3.36738 0.0 0.0 +#create_atoms 2 single 6.0 0.0 0.0 + +# ...or a few on a lattice +lattice bcc 5.0 +Lattice spacing in x,y,z = 5.0000000 5.0000000 5.0000000 +create_atoms 1 box basis 1 1 basis 2 2 +Created 432 atoms + create_atoms CPU = 0.000 seconds + + +mass 1 12.011 +mass 2 12.011 + +pair_coeff 1 1 0.1 3.0 1.0 +pair_coeff 1 2 0.1 3.0 1.0 +pair_coeff 2 2 0.1 3.0 1.0 + +set type 1 charge 0.1 +Setting atom values ... + 216 settings made for charge +set type 2 charge -0.1 +Setting atom values ... + 216 settings made for charge + +kspace_style pppm 1.0e-5 + +timestep 2.0 + +velocity all create 300.0 12345 + +fix INTEG all nvt temp 300.0 300.0 $(100.0*dt) +fix INTEG all nvt temp 300.0 300.0 200 + +variable dlam equal -0.1 +variable dq equal -0.01 +variable mdq equal -v_dq + +compute FEP all fep 300.0 pair lj/cut/coul/long/soft lambda * * v_dlam atom charge 1 v_dq atom charge 2 v_mdq + +variable diff equal "0.1*evdwl + (1.0-0.9^3)*ecoul + (1.0-0.9^2)*elong + c_FEP[1]" + +thermo_style custom step etotal epair evdwl ecoul elong temp press c_FEP[1] v_diff +thermo 200 + +#dump TRAJ all custom 20 dump.lammpstrj id type element xu yu zu +#dump_modify TRAJ element C N + +run 2000 +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339) + G vector (1/distance) = 0.18385633 + grid = 8 8 8 + stencil order = 5 + estimated absolute RMS force accuracy = 0.0026371085 + estimated relative force accuracy = 7.9415739e-06 + using double precision FFTW3 + 3d grid and FFT values/proc = 2197 512 +FEP settings ... + temperature = 300.000000 + tail no + lj/cut/coul/long/soft lambda 1-2 1-2 + 1-1 charge + 2-2 charge +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 5 5 5 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut/coul/long/soft, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.832 | 3.832 | 3.832 Mbytes +Step TotEng E_pair E_vdwl E_coul E_long Temp Press c_FEP[1] v_diff + 0 -12.26816 -397.6869 -104.94426 -143.9636 -148.77903 300 -85.376499 77.776579 1.8999913e-11 + 200 37.48027 -329.94625 -90.682292 -100.26614 -138.99782 285.99532 753.55244 62.649939 -3.2116532e-12 + 400 90.468672 -316.02846 -73.92701 -103.34631 -138.75514 316.40687 1029.3728 61.763027 -2.3732127e-12 + 600 51.256072 -323.62945 -73.949374 -108.09188 -141.5882 291.80122 1016.7465 63.589594 -2.4300562e-12 + 800 81.04264 -324.43236 -81.254005 -105.21556 -137.9628 315.61128 993.70961 62.851749 -2.4016344e-12 + 1000 49.737002 -317.2545 -83.027749 -96.415828 -137.81092 285.65671 868.03876 60.615539 -3.3111291e-12 + 1200 75.239535 -312.294 -70.8241 -102.021 -139.4489 301.6461 1070.4194 61.225392 -3.0198066e-12 + 1400 66.48368 -328.58216 -82.267016 -106.59484 -139.72031 307.50906 929.51913 63.660761 -2.4300562e-12 + 1600 44.171107 -313.98549 -64.634967 -109.51577 -139.83476 278.77985 1072.9026 62.710873 -2.9558578e-12 + 1800 75.795844 -307.72311 -70.578314 -98.507621 -138.63717 298.52125 1093.0178 60.094459 -3.3395509e-12 + 2000 66.677947 -312.73751 -69.196548 -104.10753 -139.43342 295.3272 1084.1493 61.625147 -1.5489832e-12 +Loop time of 2.63335 on 1 procs for 2000 steps with 432 atoms + +Performance: 131.240 ns/day, 0.183 hours/ns, 759.488 timesteps/s +99.6% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.1575 | 2.1575 | 2.1575 | 0.0 | 81.93 +Kspace | 0.35767 | 0.35767 | 0.35767 | 0.0 | 13.58 +Neigh | 0.076131 | 0.076131 | 0.076131 | 0.0 | 2.89 +Comm | 0.023625 | 0.023625 | 0.023625 | 0.0 | 0.90 +Output | 0.000348 | 0.000348 | 0.000348 | 0.0 | 0.01 +Modify | 0.012821 | 0.012821 | 0.012821 | 0.0 | 0.49 +Other | | 0.005206 | | | 0.20 + +Nlocal: 432.000 ave 432 max 432 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 2673.00 ave 2673 max 2673 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 39631.0 ave 39631 max 39631 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 39631 +Ave neighs/atom = 91.738426 +Neighbor list builds = 68 +Dangerous builds = 0 + +#write_data data.*.lmp +Total wall time: 0:00:02 From 728b4801fd02dd773aeb610c254c3a90d231acbe Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Mon, 8 Mar 2021 18:15:43 -0500 Subject: [PATCH 109/249] Use other example for thermo_style multi test --- unittest/python/python-formats.py | 12 +++++------- 1 file changed, 5 insertions(+), 7 deletions(-) diff --git a/unittest/python/python-formats.py b/unittest/python/python-formats.py index ba68e50f4b..c093e9bebb 100644 --- a/unittest/python/python-formats.py +++ b/unittest/python/python-formats.py @@ -5,7 +5,7 @@ from lammps.formats import LogFile, AvgChunkFile EXAMPLES_DIR=os.path.abspath(os.path.join(__file__, '..', '..', '..', 'examples')) DEFAULT_STYLE_EXAMPLE_LOG="melt/log.27Nov18.melt.g++.1" -MULTI_STYLE_EXAMPLE_LOG="USER/fep/CC-CO/fep10/log.lammps" +MULTI_STYLE_EXAMPLE_LOG="peptide/log.27Nov18.peptide.g++.1" AVG_CHUNK_FILE="VISCOSITY/profile.13Oct16.nemd.2d.g++.1" class Logfiles(unittest.TestCase): @@ -34,11 +34,10 @@ class Logfiles(unittest.TestCase): def testMultiLogFile(self): log = LogFile(os.path.join(EXAMPLES_DIR, MULTI_STYLE_EXAMPLE_LOG)) - self.assertEqual(len(log.runs), 2) + self.assertEqual(len(log.runs), 1) run0 = log.runs[0] - run1 = log.runs[1] - self.assertEqual(len(run0.keys()), 15) + self.assertEqual(len(run0.keys()), 14) self.assertIn("Step", run0) self.assertIn("CPU", run0) self.assertIn("TotEng", run0) @@ -53,12 +52,11 @@ class Logfiles(unittest.TestCase): self.assertIn("E_coul", run0) self.assertIn("E_long", run0) self.assertIn("Press", run0) - self.assertIn("Volume", run0) for k in run0: - self.assertEqual(len(run0[k]), 51) + self.assertEqual(len(run0[k]), 7) - self.assertEqual(run0["Step"], list(range(0,255000, 5000))) + self.assertEqual(run0["Step"], list(range(0,350, 50))) class AvgChunkFiles(unittest.TestCase): From 571a65a06d1b6ee4b2d6b5563ebc2f4b81aaf628 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 9 Mar 2021 07:26:59 -0500 Subject: [PATCH 110/249] step version strings for the next patch release --- doc/lammps.1 | 2 +- src/version.h | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/doc/lammps.1 b/doc/lammps.1 index 9351ba5636..6ce463bfba 100644 --- a/doc/lammps.1 +++ b/doc/lammps.1 @@ -1,4 +1,4 @@ -.TH LAMMPS "10 February 2021" "2021-02-10" +.TH LAMMPS "10 March 2021" "2021-03-10" .SH NAME .B LAMMPS \- Molecular Dynamics Simulator. diff --git a/src/version.h b/src/version.h index 84541d4456..d16067e41c 100644 --- a/src/version.h +++ b/src/version.h @@ -1 +1 @@ -#define LAMMPS_VERSION "10 Feb 2021" +#define LAMMPS_VERSION "10 Mar 2021" From c00887020ec3da06bd60ff6dc8812404b7d1392e Mon Sep 17 00:00:00 2001 From: "Ryan S. Elliott" Date: Tue, 9 Mar 2021 10:56:50 -0600 Subject: [PATCH 111/249] Add support for unpublished KIM potential citations and citation from pair_kim --- src/KIM/kim_init.cpp | 88 +++++++++++++++++++++++--------------------- src/KIM/kim_init.h | 4 +- src/KIM/pair_kim.cpp | 4 ++ 3 files changed, 52 insertions(+), 44 deletions(-) diff --git a/src/KIM/kim_init.cpp b/src/KIM/kim_init.cpp index 2eb5fcde48..2703ce24e0 100644 --- a/src/KIM/kim_init.cpp +++ b/src/KIM/kim_init.cpp @@ -108,7 +108,7 @@ void KimInit::command(int narg, char **arg) determine_model_type_and_units(model_name, user_units, &model_units, pkim); - write_log_cite(model_name); + write_log_cite(lmp, model_type, model_name); do_init(model_name, user_units, model_units, pkim); } @@ -488,7 +488,9 @@ void KimInit::do_variables(const std::string &from, const std::string &to) /* ---------------------------------------------------------------------- */ -void KimInit::write_log_cite(char *model_name) +void KimInit::write_log_cite(class LAMMPS *lmp, + KimInit::model_type_enum model_type, + char *model_name) { if (!lmp->citeme) return; @@ -496,50 +498,52 @@ void KimInit::write_log_cite(char *model_name) std::string re = "[MS][OM]_\\d\\d\\d\\d\\d\\d\\d\\d\\d\\d\\d\\d_\\d\\d\\d"; std::string kim_id = utils::strfind(model_name_str, re); - if (kim_id.empty()) return; - - KIM_Collections *collections; - int err = KIM_Collections_Create(&collections); - if (err) return; - - auto logID = fmt::format("{}_Collections", comm->me); - KIM_Collections_SetLogID(collections, logID.c_str()); - - int extent; - if (model_type == MO) { - err = KIM_Collections_CacheListOfItemMetadataFiles( - collections, KIM_COLLECTION_ITEM_TYPE_portableModel, - model_name, &extent); - } else if (model_type == SM) { - err = KIM_Collections_CacheListOfItemMetadataFiles( - collections, KIM_COLLECTION_ITEM_TYPE_simulatorModel, - model_name, &extent); + std::string cite_id; + if (kim_id.empty()) { + cite_id = fmt::format("KIM potential: unpublished, \"{}\"\n",model_name_str); } else { - error->all(FLERR, "Unknown model type"); - } + KIM_Collections *collections; + int err = KIM_Collections_Create(&collections); + if (err) return; - if (err) { + auto logID = fmt::format("{}_Collections", lmp->comm->me); + KIM_Collections_SetLogID(collections, logID.c_str()); + + int extent; + if (model_type == MO) { + err = KIM_Collections_CacheListOfItemMetadataFiles( + collections, KIM_COLLECTION_ITEM_TYPE_portableModel, + model_name, &extent); + } else if (model_type == SM) { + err = KIM_Collections_CacheListOfItemMetadataFiles( + collections, KIM_COLLECTION_ITEM_TYPE_simulatorModel, + model_name, &extent); + } else { + lmp->error->all(FLERR, "Unknown model type"); + } + + if (err) { + KIM_Collections_Destroy(&collections); + return; + } + + cite_id = fmt::format("OpenKIM potential: https://openkim.org/cite/" + "{}#item-citation\n\n",kim_id); + + for (int i = 0; i < extent; ++i) { + char const *fileName; + int availableAsString; + char const *fileString; + err = KIM_Collections_GetItemMetadataFile( + collections, i, &fileName, nullptr, nullptr, + &availableAsString, &fileString); + if (err) continue; + + if (utils::strmatch(fileName, "^kimcite") && availableAsString) + cite_id += fileString; + } KIM_Collections_Destroy(&collections); - return; - } - - auto cite_id = fmt::format("OpenKIM potential: https://openkim.org/cite/" - "{}#item-citation\n\n",kim_id); - - for (int i = 0; i < extent; ++i) { - char const *fileName; - int availableAsString; - char const *fileString; - err = KIM_Collections_GetItemMetadataFile( - collections, i, &fileName, nullptr, nullptr, - &availableAsString, &fileString); - if (err) continue; - - if (utils::strmatch(fileName, "^kimcite") && availableAsString) - cite_id += fileString; } lmp->citeme->add(cite_id); - - KIM_Collections_Destroy(&collections); } diff --git a/src/KIM/kim_init.h b/src/KIM/kim_init.h index 6937ab7677..a345340dc9 100644 --- a/src/KIM/kim_init.h +++ b/src/KIM/kim_init.h @@ -70,13 +70,13 @@ class KimInit : protected Pointers { public: KimInit(class LAMMPS *lmp) : Pointers(lmp) {}; void command(int, char **); - private: enum model_type_enum {MO, SM}; + static void write_log_cite(class LAMMPS *, model_type_enum, char *); + private: model_type_enum model_type; bool unit_conversion_mode; void determine_model_type_and_units(char *, char *, char **, KIM_Model *&); - void write_log_cite(char *); void do_init(char *, char *, char *, KIM_Model *&); void do_variables(const std::string &, const std::string &); }; diff --git a/src/KIM/pair_kim.cpp b/src/KIM/pair_kim.cpp index ccdf25116c..1b709a65c2 100644 --- a/src/KIM/pair_kim.cpp +++ b/src/KIM/pair_kim.cpp @@ -55,6 +55,7 @@ Designed for use with the kim-api-2.0.2 (and newer) package ------------------------------------------------------------------------- */ #include "pair_kim.h" +#include "kim_init.h" #include "atom.h" #include "citeme.h" @@ -336,6 +337,9 @@ void PairKIM::settings(int narg, char **arg) // initialize KIM Model kim_init(); + + // add citation + KimInit::write_log_cite(lmp, KimInit::MO, kim_modelname); } /* ---------------------------------------------------------------------- From 115723a4d4f19905a5efeeb16f7baacc208b9da5 Mon Sep 17 00:00:00 2001 From: Aidan Thompson Date: Tue, 9 Mar 2021 18:38:47 -0700 Subject: [PATCH 112/249] Tightened up the consistency checks on SNAP elements and LAMMPS types --- src/SNAP/pair_snap.cpp | 140 +++++++++++++++++++++++++++-------------- 1 file changed, 93 insertions(+), 47 deletions(-) diff --git a/src/SNAP/pair_snap.cpp b/src/SNAP/pair_snap.cpp index 8673dd09af..ecb93be032 100644 --- a/src/SNAP/pair_snap.cpp +++ b/src/SNAP/pair_snap.cpp @@ -381,17 +381,8 @@ void PairSNAP::settings(int narg, char ** /* arg */) void PairSNAP::coeff(int narg, char **arg) { - if (narg < 5) error->all(FLERR,"Incorrect args for pair coefficients"); if (!allocated) allocate(); - - if (nelements) { - for (int i = 0; i < nelements; i++) - delete[] elements[i]; - delete[] elements; - memory->destroy(radelem); - memory->destroy(wjelem); - memory->destroy(coeffelem); - } + if (narg != 4 + atom->ntypes) error->all(FLERR,"Incorrect args for pair coefficients"); char* type1 = arg[0]; char* type2 = arg[1]; @@ -404,6 +395,47 @@ void PairSNAP::coeff(int narg, char **arg) if (strcmp(type1,"*") != 0 || strcmp(type2,"*") != 0) error->all(FLERR,"Incorrect args for pair coefficients"); + // clean out old arrays + + if (elements) { + for (int i = 0; i < nelements; i++) + delete[] elements[i]; + delete[] elements; + memory->destroy(radelem); + memory->destroy(wjelem); + memory->destroy(coeffelem); + } + + // nelements = # of unique elements declared + // elements = list of unique element names + // allocate as ntypes >= nelements + + elements = new char*[atom->ntypes]; + for (int i = 0; i < atom->ntypes; i++) elements[i] = nullptr; + + // read args that map atom types to SNAP elements + // map[i] = which element the Ith atom type is, -1 if not mapped + // map[0] is not used + + nelements = 0; + for (int i = 1; i <= atom->ntypes; i++) { + char* elemstring = elemtypes[i-1]; + if (strcmp(elemstring,"NULL") == 0) { + map[i] = -1; + continue; + } + int j; + for (j = 0; j < nelements; j++) + if (strcmp(elemstring,elements[j]) == 0) break; + map[i] = j; + if (j == nelements) { + int n = strlen(elemstring) + 1; + elements[j] = new char[n]; + strcpy(elements[j],elemstring); + nelements++; + } + } + // read snapcoeff and snapparam files read_files(coefffilename,paramfilename); @@ -423,23 +455,6 @@ void PairSNAP::coeff(int narg, char **arg) } } - // read args that map atom types to SNAP elements - // map[i] = which element the Ith atom type is, -1 if not mapped - // map[0] is not used - - for (int i = 1; i <= atom->ntypes; i++) { - char* elemname = elemtypes[i-1]; - int jelem; - for (jelem = 0; jelem < nelements; jelem++) - if (strcmp(elemname,elements[jelem]) == 0) - break; - - if (jelem < nelements) - map[i] = jelem; - else if (strcmp(elemname,"NULL") == 0) map[i] = -1; - else error->all(FLERR,"Incorrect args for pair coefficients"); - } - // clear setflag since coeff() called once with I,J = * * int n = atom->ntypes; @@ -559,19 +574,24 @@ void PairSNAP::read_files(char *coefffilename, char *paramfilename) iword = 1; words[iword] = strtok(nullptr,"' \t\n\r\f"); - nelements = atoi(words[0]); + int nelemtmp = atoi(words[0]); ncoeffall = atoi(words[1]); // set up element lists - elements = new char*[nelements]; memory->create(radelem,nelements,"pair:radelem"); memory->create(wjelem,nelements,"pair:wjelem"); memory->create(coeffelem,nelements,ncoeffall,"pair:coeffelem"); - // Loop over nelements blocks in the SNAP coefficient file + // initialize checklist for all required nelements - for (int ielem = 0; ielem < nelements; ielem++) { + int elementflags[nelements]; + for (int jelem = 0; jelem < nelements; jelem++) + elementflags[jelem] = 0; + + // loop over nelemtmp blocks in the SNAP coefficient file + + for (int ielem = 0; ielem < nelemtmp; ielem++) { if (comm->me == 0) { ptr = fgets(line,MAXLINE,fpcoeff); @@ -597,51 +617,77 @@ void PairSNAP::read_files(char *coefffilename, char *paramfilename) iword = 2; words[iword] = strtok(nullptr,"' \t\n\r\f"); - char* elemtmp = words[0]; - int n = strlen(elemtmp) + 1; - elements[ielem] = new char[n]; - strcpy(elements[ielem],elemtmp); + int jelem; + for (jelem = 0; jelem < nelements; jelem++) + if (strcmp(words[0],elements[jelem]) == 0) break; - radelem[ielem] = atof(words[1]); - wjelem[ielem] = atof(words[2]); + // if this element not needed, skip this block + + if (jelem == nelements) { + if (comm->me == 0) { + for (int icoeff = 0; icoeff < ncoeffall; icoeff++) { + ptr = fgets(line,MAXLINE,fpcoeff); + if (ptr == nullptr) { + eof = 1; + fclose(fpcoeff); + } + } + } + MPI_Bcast(&eof,1,MPI_INT,0,world); + if (eof) + error->all(FLERR,"Incorrect format in SNAP coefficient file"); + continue; + } + if (elementflags[jelem] == 1) + error->all(FLERR,"Incorrect format in SNAP coefficient file"); + else + elementflags[jelem] = 1; + + radelem[jelem] = atof(words[1]); + wjelem[jelem] = atof(words[2]); if (comm->me == 0) { if (screen) fprintf(screen,"SNAP Element = %s, Radius %g, Weight %g \n", - elements[ielem], radelem[ielem], wjelem[ielem]); + elements[jelem], radelem[jelem], wjelem[jelem]); if (logfile) fprintf(logfile,"SNAP Element = %s, Radius %g, Weight %g \n", - elements[ielem], radelem[ielem], wjelem[ielem]); + elements[jelem], radelem[jelem], wjelem[jelem]); } for (int icoeff = 0; icoeff < ncoeffall; icoeff++) { if (comm->me == 0) { - ptr = fgets(line,MAXLINE,fpcoeff); - if (ptr == nullptr) { - eof = 1; - fclose(fpcoeff); - } else n = strlen(line) + 1; + ptr = fgets(line,MAXLINE,fpcoeff); + if (ptr == nullptr) { + eof = 1; + fclose(fpcoeff); + } else n = strlen(line) + 1; } MPI_Bcast(&eof,1,MPI_INT,0,world); if (eof) - error->all(FLERR,"Incorrect format in SNAP coefficient file"); + error->all(FLERR,"Incorrect format in SNAP coefficient file"); MPI_Bcast(&n,1,MPI_INT,0,world); MPI_Bcast(line,n,MPI_CHAR,0,world); nwords = utils::trim_and_count_words(line); if (nwords != 1) - error->all(FLERR,"Incorrect format in SNAP coefficient file"); + error->all(FLERR,"Incorrect format in SNAP coefficient file"); iword = 0; words[iword] = strtok(line,"' \t\n\r\f"); - coeffelem[ielem][icoeff] = atof(words[0]); + coeffelem[jelem][icoeff] = atof(words[0]); } } if (comm->me == 0) fclose(fpcoeff); + for (int jelem = 0; jelem < nelements; jelem++) { + if (elementflags[jelem] == 0) + error->all(FLERR,"Element not found in SNAP coefficient file"); + } + // set flags for required keywords rcutfacflag = 0; From 9329ab6ab8c5283736e8abd72b9abd458e5746a8 Mon Sep 17 00:00:00 2001 From: Aidan Thompson Date: Tue, 9 Mar 2021 19:14:17 -0700 Subject: [PATCH 113/249] Added another check specially for chemsnap --- src/SNAP/pair_snap.cpp | 3 +++ 1 file changed, 3 insertions(+) diff --git a/src/SNAP/pair_snap.cpp b/src/SNAP/pair_snap.cpp index ecb93be032..0e87792754 100644 --- a/src/SNAP/pair_snap.cpp +++ b/src/SNAP/pair_snap.cpp @@ -782,6 +782,9 @@ void PairSNAP::read_files(char *coefffilename, char *paramfilename) if (rcutfacflag == 0 || twojmaxflag == 0) error->all(FLERR,"Incorrect SNAP parameter file"); + if (chemflag && nelemtmp != nelements) + error->all(FLERR,"Incorrect SNAP parameter file"); + } /* ---------------------------------------------------------------------- From 2162d2fb3fec658916e6aa5dd5baeae4f20da8b2 Mon Sep 17 00:00:00 2001 From: Aidan Thompson Date: Tue, 9 Mar 2021 19:19:36 -0700 Subject: [PATCH 114/249] Clarified rules about SNAP elements and LAMMPS types --- doc/src/pair_snap.rst | 23 +++++++++++++++-------- 1 file changed, 15 insertions(+), 8 deletions(-) diff --git a/doc/src/pair_snap.rst b/doc/src/pair_snap.rst index a99331345e..3369dfe7b2 100644 --- a/doc/src/pair_snap.rst +++ b/doc/src/pair_snap.rst @@ -88,9 +88,12 @@ that will be used with other potentials. The name of the SNAP coefficient file usually ends in the ".snapcoeff" extension. It may contain coefficients -for many SNAP elements. The only requirement is that it -contain at least those element names appearing in the -LAMMPS mapping list. +for many SNAP elements. The only requirement is that +each of the unique element names appearing in the +LAMMPS pair_coeff command appear exactly once in +the SNAP coefficient file. It is okay if the SNAP coefficient file +contains additional elements not in the pair_coeff command, +except when using *chemflag* (see below). The name of the SNAP parameter file usually ends in the ".snapparam" extension. It contains a small number of parameters that define the overall form of the SNAP potential. @@ -129,7 +132,7 @@ line must contain two integers: This is followed by one block for each of the *nelem* elements. The first line of each block contains three entries: -* Element symbol (text string) +* Element name (text string) * R = Element radius (distance units) * w = Element weight (dimensionless) @@ -166,8 +169,8 @@ where :math:`\mathbf{B}_i` is the *K*-vector of bispectrum components, :math:`\boldsymbol{\beta}^{\mu_i}` is the *K*-vector of linear coefficients for element :math:`\mu_i`, and :math:`\boldsymbol{\alpha}^{\mu_i}` is the symmetric *K* by *K* matrix of quadratic coefficients. -The SNAP element file should contain *K*\ (\ *K*\ +1)/2 additional coefficients -for each element, the upper-triangular elements of :math:`\boldsymbol{\alpha}^{\mu_i}`. +The SNAP coefficient file should contain *K*\ (\ *K*\ +1)/2 additional coefficients +in each element block, the upper-triangular elements of :math:`\boldsymbol{\alpha}^{\mu_i}`. If *chemflag* is set to 1, then the energy expression is written in terms of explicit multi-element bispectrum components indexed on ordered triplets of elements, which has been shown to increase the ability of the SNAP @@ -181,8 +184,12 @@ at the expense of a significant increase in computational cost :ref:`(Cusentino) where :math:`\mathbf{B}^{\kappa\lambda\mu}_i` is the *K*-vector of bispectrum components for neighbors of elements :math:`\kappa`, :math:`\lambda`, and :math:`\mu` and :math:`\boldsymbol{\beta}^{\kappa\lambda\mu}_{\mu_i}` is the corresponding *K*-vector -of linear coefficients for element :math:`\mu_i`. The SNAP element file should contain -a total of :math:`K N_{elem}^3` coefficients for each of the :math:`N_{elem}` elements. +of linear coefficients for element :math:`\mu_i`. The SNAP coefficient file should contain +a total of :math:`K N_{elem}^3` coefficients in each element block, +where :math:`N_{elem}` is the number of elements in the SNAP coefficient file, +which must equal the number of unique elements appearing in the +LAMMPS pair_coeff command, to avoid ambiguity in the +number of coefficients. The keyword *chunksize* is only applicable when using the pair style *snap* with the KOKKOS package and is ignored otherwise. From c9ea640320972ec0bfb3bfbf19d8940957044781 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 10 Mar 2021 04:58:57 -0500 Subject: [PATCH 115/249] whitespace fixes (no tabs, no trailing whitespace) --- doc/src/pair_snap.rst | 2 +- src/SNAP/pair_snap.cpp | 41 +++++++++++++++++++---------------------- 2 files changed, 20 insertions(+), 23 deletions(-) diff --git a/doc/src/pair_snap.rst b/doc/src/pair_snap.rst index 3369dfe7b2..22dea8e2fc 100644 --- a/doc/src/pair_snap.rst +++ b/doc/src/pair_snap.rst @@ -188,7 +188,7 @@ of linear coefficients for element :math:`\mu_i`. The SNAP coefficient file shou a total of :math:`K N_{elem}^3` coefficients in each element block, where :math:`N_{elem}` is the number of elements in the SNAP coefficient file, which must equal the number of unique elements appearing in the -LAMMPS pair_coeff command, to avoid ambiguity in the +LAMMPS pair_coeff command, to avoid ambiguity in the number of coefficients. The keyword *chunksize* is only applicable when using the diff --git a/src/SNAP/pair_snap.cpp b/src/SNAP/pair_snap.cpp index 0e87792754..aedc552719 100644 --- a/src/SNAP/pair_snap.cpp +++ b/src/SNAP/pair_snap.cpp @@ -622,20 +622,20 @@ void PairSNAP::read_files(char *coefffilename, char *paramfilename) if (strcmp(words[0],elements[jelem]) == 0) break; // if this element not needed, skip this block - + if (jelem == nelements) { if (comm->me == 0) { - for (int icoeff = 0; icoeff < ncoeffall; icoeff++) { - ptr = fgets(line,MAXLINE,fpcoeff); - if (ptr == nullptr) { - eof = 1; - fclose(fpcoeff); - } - } + for (int icoeff = 0; icoeff < ncoeffall; icoeff++) { + ptr = fgets(line,MAXLINE,fpcoeff); + if (ptr == nullptr) { + eof = 1; + fclose(fpcoeff); + } + } } MPI_Bcast(&eof,1,MPI_INT,0,world); if (eof) - error->all(FLERR,"Incorrect format in SNAP coefficient file"); + error->all(FLERR,"Incorrect format in SNAP coefficient file"); continue; } @@ -647,31 +647,28 @@ void PairSNAP::read_files(char *coefffilename, char *paramfilename) radelem[jelem] = atof(words[1]); wjelem[jelem] = atof(words[2]); - if (comm->me == 0) { - if (screen) fprintf(screen,"SNAP Element = %s, Radius %g, Weight %g \n", - elements[jelem], radelem[jelem], wjelem[jelem]); - if (logfile) fprintf(logfile,"SNAP Element = %s, Radius %g, Weight %g \n", - elements[jelem], radelem[jelem], wjelem[jelem]); - } + if (comm->me == 0) + utils::logmesg(lmp,fmt::format("SNAP Element = {}, Radius {}, Weight {}\n", + elements[jelem], radelem[jelem], wjelem[jelem]); for (int icoeff = 0; icoeff < ncoeffall; icoeff++) { if (comm->me == 0) { - ptr = fgets(line,MAXLINE,fpcoeff); - if (ptr == nullptr) { - eof = 1; - fclose(fpcoeff); - } else n = strlen(line) + 1; + ptr = fgets(line,MAXLINE,fpcoeff); + if (ptr == nullptr) { + eof = 1; + fclose(fpcoeff); + } else n = strlen(line) + 1; } MPI_Bcast(&eof,1,MPI_INT,0,world); if (eof) - error->all(FLERR,"Incorrect format in SNAP coefficient file"); + error->all(FLERR,"Incorrect format in SNAP coefficient file"); MPI_Bcast(&n,1,MPI_INT,0,world); MPI_Bcast(line,n,MPI_CHAR,0,world); nwords = utils::trim_and_count_words(line); if (nwords != 1) - error->all(FLERR,"Incorrect format in SNAP coefficient file"); + error->all(FLERR,"Incorrect format in SNAP coefficient file"); iword = 0; words[iword] = strtok(line,"' \t\n\r\f"); From c6bf9a893aff7341b38a91430d49e8511cdb80dc Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 10 Mar 2021 06:13:04 -0500 Subject: [PATCH 116/249] rearrange include file order --- src/SNAP/pair_snap.cpp | 14 +++++++------- 1 file changed, 7 insertions(+), 7 deletions(-) diff --git a/src/SNAP/pair_snap.cpp b/src/SNAP/pair_snap.cpp index aedc552719..6f48eceffe 100644 --- a/src/SNAP/pair_snap.cpp +++ b/src/SNAP/pair_snap.cpp @@ -13,19 +13,19 @@ #include "pair_snap.h" -#include - -#include #include "atom.h" -#include "force.h" #include "comm.h" -#include "neighbor.h" +#include "error.h" +#include "force.h" +#include "memory.h" #include "neigh_list.h" #include "neigh_request.h" +#include "neighbor.h" #include "sna.h" -#include "memory.h" -#include "error.h" +#include "tokenizer.h" +#include +#include using namespace LAMMPS_NS; From ba7872ad5f29b232bffca5a4b20cb6d3e6b8bcfa Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 10 Mar 2021 06:17:47 -0500 Subject: [PATCH 117/249] modernize, simplify, and errorcheck SNAP potential file parse Specifically this commit makes the following changes: - use fmtlib to avoid temporary string buffers and snprintf() - use fmtlib for more specific error messages - use Tokenizer class instead of strtok() for thread safe and simpler parsing - use std::string() and '==' for string comparisons - use utils::*numeric() instead of atoi()/atof() for parsing values --- src/SNAP/pair_snap.cpp | 181 +++++++++++++++++++---------------------- 1 file changed, 85 insertions(+), 96 deletions(-) diff --git a/src/SNAP/pair_snap.cpp b/src/SNAP/pair_snap.cpp index 6f48eceffe..7d57ca3673 100644 --- a/src/SNAP/pair_snap.cpp +++ b/src/SNAP/pair_snap.cpp @@ -532,17 +532,13 @@ void PairSNAP::read_files(char *coefffilename, char *paramfilename) FILE *fpcoeff; if (comm->me == 0) { fpcoeff = utils::open_potential(coefffilename,lmp,nullptr); - if (fpcoeff == nullptr) { - char str[128]; - snprintf(str,128,"Cannot open SNAP coefficient file %s",coefffilename); - error->one(FLERR,str); - } + if (fpcoeff == nullptr) + error->one(FLERR,fmt::format("Cannot open SNAP coefficient file {}: ", + coefffilename, utils::getsyserror())); } char line[MAXLINE],*ptr; int eof = 0; - - int n; int nwords = 0; while (nwords == 0) { if (comm->me == 0) { @@ -550,32 +546,30 @@ void PairSNAP::read_files(char *coefffilename, char *paramfilename) if (ptr == nullptr) { eof = 1; fclose(fpcoeff); - } else n = strlen(line) + 1; + } } MPI_Bcast(&eof,1,MPI_INT,0,world); if (eof) break; - MPI_Bcast(&n,1,MPI_INT,0,world); - MPI_Bcast(line,n,MPI_CHAR,0,world); + MPI_Bcast(line,MAXLINE,MPI_CHAR,0,world); // strip comment, skip line if blank - if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = utils::count_words(line); + nwords = utils::count_words(utils::trim_comment(line)); } if (nwords != 2) error->all(FLERR,"Incorrect format in SNAP coefficient file"); - // words = ptrs to all words in line // strip single and double quotes from words - char* words[MAXWORD]; - int iword = 0; - words[iword] = strtok(line,"' \t\n\r\f"); - iword = 1; - words[iword] = strtok(nullptr,"' \t\n\r\f"); - - int nelemtmp = atoi(words[0]); - ncoeffall = atoi(words[1]); + int nelemtmp = 0; + try { + ValueTokenizer words(utils::trim_comment(line),"\"' \t\n\r\f"); + nelemtmp = words.next_int(); + ncoeffall = words.next_int(); + } catch (TokenizerException &e) { + error->all(FLERR,fmt::format("Incorrect format in SNAP coefficient " + "file: {}", e.what())); + } // set up element lists @@ -598,28 +592,25 @@ void PairSNAP::read_files(char *coefffilename, char *paramfilename) if (ptr == nullptr) { eof = 1; fclose(fpcoeff); - } else n = strlen(line) + 1; + } } MPI_Bcast(&eof,1,MPI_INT,0,world); if (eof) error->all(FLERR,"Incorrect format in SNAP coefficient file"); - MPI_Bcast(&n,1,MPI_INT,0,world); - MPI_Bcast(line,n,MPI_CHAR,0,world); + MPI_Bcast(line,MAXLINE,MPI_CHAR,0,world); - nwords = utils::trim_and_count_words(line); - if (nwords != 3) + std::vector words; + try { + words = Tokenizer(utils::trim_comment(line),"\"' \t\n\r\f").as_vector(); + } catch (TokenizerException &e) { + // ignore + } + if (words.size() != 3) error->all(FLERR,"Incorrect format in SNAP coefficient file"); - iword = 0; - words[iword] = strtok(line,"' \t\n\r\f"); - iword = 1; - words[iword] = strtok(nullptr,"' \t\n\r\f"); - iword = 2; - words[iword] = strtok(nullptr,"' \t\n\r\f"); - int jelem; for (jelem = 0; jelem < nelements; jelem++) - if (strcmp(words[0],elements[jelem]) == 0) break; + if (words[0] == elements[jelem]) break; // if this element not needed, skip this block @@ -644,12 +635,12 @@ void PairSNAP::read_files(char *coefffilename, char *paramfilename) else elementflags[jelem] = 1; - radelem[jelem] = atof(words[1]); - wjelem[jelem] = atof(words[2]); + radelem[jelem] = utils::numeric(FLERR,words[1].c_str(),false,lmp); + wjelem[jelem] = utils::numeric(FLERR,words[2].c_str(),false,lmp); if (comm->me == 0) utils::logmesg(lmp,fmt::format("SNAP Element = {}, Radius {}, Weight {}\n", - elements[jelem], radelem[jelem], wjelem[jelem]); + elements[jelem], radelem[jelem], wjelem[jelem])); for (int icoeff = 0; icoeff < ncoeffall; icoeff++) { if (comm->me == 0) { @@ -657,24 +648,24 @@ void PairSNAP::read_files(char *coefffilename, char *paramfilename) if (ptr == nullptr) { eof = 1; fclose(fpcoeff); - } else n = strlen(line) + 1; + } } MPI_Bcast(&eof,1,MPI_INT,0,world); if (eof) error->all(FLERR,"Incorrect format in SNAP coefficient file"); - MPI_Bcast(&n,1,MPI_INT,0,world); - MPI_Bcast(line,n,MPI_CHAR,0,world); + MPI_Bcast(line,MAXLINE,MPI_CHAR,0,world); - nwords = utils::trim_and_count_words(line); - if (nwords != 1) - error->all(FLERR,"Incorrect format in SNAP coefficient file"); - - iword = 0; - words[iword] = strtok(line,"' \t\n\r\f"); - - coeffelem[jelem][icoeff] = atof(words[0]); + try { + ValueTokenizer coeff(utils::trim_comment(line)); + if (coeff.count() != 1) + error->all(FLERR,"Incorrect format in SNAP coefficient file"); + coeffelem[jelem][icoeff] = coeff.next_double(); + } catch (TokenizerException &e) { + error->all(FLERR,fmt::format("Incorrect format in SNAP coefficient " + "file: {}", e.what())); + } } } @@ -682,7 +673,8 @@ void PairSNAP::read_files(char *coefffilename, char *paramfilename) for (int jelem = 0; jelem < nelements; jelem++) { if (elementflags[jelem] == 0) - error->all(FLERR,"Element not found in SNAP coefficient file"); + error->all(FLERR,fmt::format("Element {} not found in SNAP coefficient " + "file", elements[jelem])); } // set flags for required keywords @@ -707,11 +699,9 @@ void PairSNAP::read_files(char *coefffilename, char *paramfilename) FILE *fpparam; if (comm->me == 0) { fpparam = utils::open_potential(paramfilename,lmp,nullptr); - if (fpparam == nullptr) { - char str[128]; - snprintf(str,128,"Cannot open SNAP parameter file %s",paramfilename); - error->one(FLERR,str); - } + if (fpparam == nullptr) + error->one(FLERR,fmt::format("Cannot open SNAP parameter file {}: {}", + paramfilename, utils::getsyserror())); } eof = 0; @@ -721,59 +711,58 @@ void PairSNAP::read_files(char *coefffilename, char *paramfilename) if (ptr == nullptr) { eof = 1; fclose(fpparam); - } else n = strlen(line) + 1; + } } MPI_Bcast(&eof,1,MPI_INT,0,world); if (eof) break; - MPI_Bcast(&n,1,MPI_INT,0,world); - MPI_Bcast(line,n,MPI_CHAR,0,world); + MPI_Bcast(line,MAXLINE,MPI_CHAR,0,world); // strip comment, skip line if blank - if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = utils::count_words(line); - if (nwords == 0) continue; - - if (nwords != 2) - error->all(FLERR,"Incorrect format in SNAP parameter file"); - - // words = ptrs to all words in line - // strip single and double quotes from words - - char* keywd = strtok(line,"' \t\n\r\f"); - char* keyval = strtok(nullptr,"' \t\n\r\f"); - - if (comm->me == 0) { - if (screen) fprintf(screen,"SNAP keyword %s %s \n",keywd,keyval); - if (logfile) fprintf(logfile,"SNAP keyword %s %s \n",keywd,keyval); + std::vector words; + try { + words = Tokenizer(utils::trim_comment(line),"\"' \t\n\r\f").as_vector(); + } catch (TokenizerException &e) { + // ignore } - if (strcmp(keywd,"rcutfac") == 0) { - rcutfac = atof(keyval); + if (words.size() == 0) continue; + if (words.size() != 2) + error->all(FLERR,"Incorrect format in SNAP parameter file"); + + auto keywd = words[0]; + auto keyval = words[1]; + + if (comm->me == 0) + utils::logmesg(lmp,fmt::format("SNAP keyword {} {}\n",keywd,keyval)); + + if (keywd == "rcutfac") { + rcutfac = utils::numeric(FLERR,keyval.c_str(),false,lmp); rcutfacflag = 1; - } else if (strcmp(keywd,"twojmax") == 0) { - twojmax = atoi(keyval); + } else if (keywd == "twojmax") { + twojmax = utils::inumeric(FLERR,keyval.c_str(),false,lmp); twojmaxflag = 1; - } else if (strcmp(keywd,"rfac0") == 0) - rfac0 = atof(keyval); - else if (strcmp(keywd,"rmin0") == 0) - rmin0 = atof(keyval); - else if (strcmp(keywd,"switchflag") == 0) - switchflag = atoi(keyval); - else if (strcmp(keywd,"bzeroflag") == 0) - bzeroflag = atoi(keyval); - else if (strcmp(keywd,"quadraticflag") == 0) - quadraticflag = atoi(keyval); - else if (strcmp(keywd,"chemflag") == 0) - chemflag = atoi(keyval); - else if (strcmp(keywd,"bnormflag") == 0) - bnormflag = atoi(keyval); - else if (strcmp(keywd,"wselfallflag") == 0) - wselfallflag = atoi(keyval); - else if (strcmp(keywd,"chunksize") == 0) - chunksize = atoi(keyval); + } else if (keywd == "rfac0") + rfac0 = utils::numeric(FLERR,keyval.c_str(),false,lmp); + else if (keywd == "rmin0") + rmin0 = utils::numeric(FLERR,keyval.c_str(),false,lmp); + else if (keywd == "switchflag") + switchflag = utils::inumeric(FLERR,keyval.c_str(),false,lmp); + else if (keywd == "bzeroflag") + bzeroflag = utils::inumeric(FLERR,keyval.c_str(),false,lmp); + else if (keywd == "quadraticflag") + quadraticflag = utils::inumeric(FLERR,keyval.c_str(),false,lmp); + else if (keywd == "chemflag") + chemflag = utils::inumeric(FLERR,keyval.c_str(),false,lmp); + else if (keywd == "bnormflag") + bnormflag = utils::inumeric(FLERR,keyval.c_str(),false,lmp); + else if (keywd == "wselfallflag") + wselfallflag = utils::inumeric(FLERR,keyval.c_str(),false,lmp); + else if (keywd == "chunksize") + chunksize = utils::inumeric(FLERR,keyval.c_str(),false,lmp); else - error->all(FLERR,"Incorrect SNAP parameter file"); + error->all(FLERR,fmt::format("Unknown parameter '{}' in SNAP " + "parameter file", keywd)); } if (rcutfacflag == 0 || twojmaxflag == 0) From f092eb01e47cead3d53c8ae656bba4181bb415db Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Wed, 10 Mar 2021 07:35:55 -0500 Subject: [PATCH 118/249] Correct array destruction in mliap_model_nn.cpp --- src/MLIAP/mliap_model_nn.cpp | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/src/MLIAP/mliap_model_nn.cpp b/src/MLIAP/mliap_model_nn.cpp index c66b52ae65..158d2240c2 100644 --- a/src/MLIAP/mliap_model_nn.cpp +++ b/src/MLIAP/mliap_model_nn.cpp @@ -356,9 +356,9 @@ void MLIAPModelNN::compute_gradients(MLIAPData* data) delete bnodes[n]; } - delete nodes; - delete dnodes; - delete bnodes; + delete[] nodes; + delete[] dnodes; + delete[] bnodes; } } From c3249625abe0d253a8d45aa87136062638ceef4b Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Wed, 10 Mar 2021 09:16:46 -0500 Subject: [PATCH 119/249] Add addtional constructor to PotentialFileReader --- src/potential_file_reader.cpp | 21 +++++++++++++++++++-- src/potential_file_reader.h | 4 ++++ 2 files changed, 23 insertions(+), 2 deletions(-) diff --git a/src/potential_file_reader.cpp b/src/potential_file_reader.cpp index 2ad8bbb764..2730a3d109 100644 --- a/src/potential_file_reader.cpp +++ b/src/potential_file_reader.cpp @@ -40,16 +40,19 @@ using namespace LAMMPS_NS; * \param lmp Pointer to LAMMPS instance * \param filename Name of file to be read * \param potential_name Name of potential style for error messages - * \param auto_convert Bitmask of supported unit conversions */ + * \param name_suffix Suffix added to potential name in error messages + * \param auto_convert Bitmask of supported unit conversions + */ PotentialFileReader::PotentialFileReader(LAMMPS *lmp, const std::string &filename, const std::string &potential_name, + const std::string &name_suffix, const int auto_convert) : Pointers(lmp), reader(nullptr), filename(filename), - filetype(potential_name + " potential"), + filetype(potential_name + name_suffix), unit_convert(auto_convert) { if (comm->me != 0) { @@ -66,6 +69,20 @@ PotentialFileReader::PotentialFileReader(LAMMPS *lmp, } } +/* + * \param lmp Pointer to LAMMPS instance + * \param filename Name of file to be read + * \param potential_name Name of potential style for error messages + * \param auto_convert Bitmask of supported unit conversions + */ +PotentialFileReader::PotentialFileReader(LAMMPS *lmp, + const std::string &filename, + const std::string &potential_name, + const int auto_convert) : + PotentialFileReader(lmp, filename, potential_name, " potential", auto_convert) +{ +} + /** Closes the file */ PotentialFileReader::~PotentialFileReader() { diff --git a/src/potential_file_reader.h b/src/potential_file_reader.h index d3befca282..4f69b8f757 100644 --- a/src/potential_file_reader.h +++ b/src/potential_file_reader.h @@ -38,6 +38,10 @@ namespace LAMMPS_NS PotentialFileReader(class LAMMPS *lmp, const std::string &filename, const std::string &potential_name, const int auto_convert = 0); + PotentialFileReader(class LAMMPS *lmp, const std::string &filename, + const std::string &potential_name, + const std::string &name_suffix, + const int auto_convert = 0); virtual ~PotentialFileReader(); void ignore_comments(bool value); From a548ea3bca516006a5ba2d1151ad89e57dc01e95 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Wed, 10 Mar 2021 13:40:10 -0500 Subject: [PATCH 120/249] Add more tests for dump atom/gz --- unittest/formats/test_dump_atom_gz.cpp | 177 ++++++++++++++++++++++++- unittest/testing/utils.h | 3 + 2 files changed, 177 insertions(+), 3 deletions(-) diff --git a/unittest/formats/test_dump_atom_gz.cpp b/unittest/formats/test_dump_atom_gz.cpp index c8f2eb500c..614910fcf2 100644 --- a/unittest/formats/test_dump_atom_gz.cpp +++ b/unittest/formats/test_dump_atom_gz.cpp @@ -52,14 +52,25 @@ public: void generate_text_and_compressed_dump(std::string text_file, std::string compressed_file, std::string compression_style, std::string dump_modify_options, int ntimesteps) + { + generate_text_and_compressed_dump(text_file, compressed_file, compression_style, + dump_modify_options, dump_modify_options, ntimesteps); + } + + void generate_text_and_compressed_dump(std::string text_file, std::string compressed_file, + std::string compression_style, + std::string text_options, std::string compressed_options, int ntimesteps) { if (!verbose) ::testing::internal::CaptureStdout(); command(fmt::format("dump id0 all {} 1 {}", dump_style, text_file)); command(fmt::format("dump id1 all {} 1 {}", compression_style, compressed_file)); - if (!dump_modify_options.empty()) { - command(fmt::format("dump_modify id0 {}", dump_modify_options)); - command(fmt::format("dump_modify id1 {}", dump_modify_options)); + if (!text_options.empty()) { + command(fmt::format("dump_modify id0 {}", text_options)); + } + + if (!compressed_options.empty()) { + command(fmt::format("dump_modify id1 {}", compressed_options)); } command(fmt::format("run {}", ntimesteps)); @@ -106,6 +117,124 @@ TEST_F(DumpAtomGZTest, compressed_run0) delete_file(converted_file); } +TEST_F(DumpAtomGZTest, compressed_multi_file_run1) +{ + if (!GZIP_BINARY) GTEST_SKIP(); + + auto text_file = "dump_gz_text_multi_file_run1_*.melt"; + auto compressed_file = "dump_gz_compressed_multi_file_run1_*.melt.gz"; + auto text_file_0 = "dump_gz_text_multi_file_run1_0.melt"; + auto text_file_1 = "dump_gz_text_multi_file_run1_1.melt"; + auto compressed_file_0 = "dump_gz_compressed_multi_file_run1_0.melt.gz"; + auto compressed_file_1 = "dump_gz_compressed_multi_file_run1_1.melt.gz"; + + generate_text_and_compressed_dump(text_file, compressed_file, "atom/gz", "", 1); + + TearDown(); + + ASSERT_FILE_EXISTS(text_file_0); + ASSERT_FILE_EXISTS(text_file_1); + ASSERT_FILE_EXISTS(compressed_file_0); + ASSERT_FILE_EXISTS(compressed_file_1); + + auto converted_file_0 = convert_compressed_to_text(compressed_file_0); + auto converted_file_1 = convert_compressed_to_text(compressed_file_1); + + ASSERT_THAT(converted_file_0, Eq("dump_gz_compressed_multi_file_run1_0.melt")); + ASSERT_THAT(converted_file_1, Eq("dump_gz_compressed_multi_file_run1_1.melt")); + ASSERT_FILE_EXISTS(converted_file_0); + ASSERT_FILE_EXISTS(converted_file_1); + ASSERT_FILE_EQUAL(text_file_0, converted_file_0); + ASSERT_FILE_EQUAL(text_file_1, converted_file_1); + + delete_file(text_file_0); + delete_file(text_file_1); + delete_file(compressed_file_0); + delete_file(compressed_file_1); + delete_file(converted_file_0); + delete_file(converted_file_1); +} + +TEST_F(DumpAtomGZTest, compressed_multi_file_with_pad_run1) +{ + if (!GZIP_BINARY) GTEST_SKIP(); + + auto text_file = "dump_gz_text_multi_file_pad_run1_*.melt"; + auto compressed_file = "dump_gz_compressed_multi_file_pad_run1_*.melt.gz"; + auto text_file_0 = "dump_gz_text_multi_file_pad_run1_000.melt"; + auto text_file_1 = "dump_gz_text_multi_file_pad_run1_001.melt"; + auto compressed_file_0 = "dump_gz_compressed_multi_file_pad_run1_000.melt.gz"; + auto compressed_file_1 = "dump_gz_compressed_multi_file_pad_run1_001.melt.gz"; + + generate_text_and_compressed_dump(text_file, compressed_file, "atom/gz", "pad 3", 1); + + TearDown(); + + ASSERT_FILE_EXISTS(text_file_0); + ASSERT_FILE_EXISTS(text_file_1); + ASSERT_FILE_EXISTS(compressed_file_0); + ASSERT_FILE_EXISTS(compressed_file_1); + + auto converted_file_0 = convert_compressed_to_text(compressed_file_0); + auto converted_file_1 = convert_compressed_to_text(compressed_file_1); + + ASSERT_THAT(converted_file_0, Eq("dump_gz_compressed_multi_file_pad_run1_000.melt")); + ASSERT_THAT(converted_file_1, Eq("dump_gz_compressed_multi_file_pad_run1_001.melt")); + ASSERT_FILE_EXISTS(converted_file_0); + ASSERT_FILE_EXISTS(converted_file_1); + ASSERT_FILE_EQUAL(text_file_0, converted_file_0); + ASSERT_FILE_EQUAL(text_file_1, converted_file_1); + + delete_file(text_file_0); + delete_file(text_file_1); + delete_file(compressed_file_0); + delete_file(compressed_file_1); + delete_file(converted_file_0); + delete_file(converted_file_1); +} + +TEST_F(DumpAtomGZTest, compressed_multi_file_with_maxfiles_run1) +{ + if (!GZIP_BINARY) GTEST_SKIP(); + + auto text_file = "dump_gz_text_multi_file_run1_*.melt"; + auto compressed_file = "dump_gz_compressed_multi_file_run1_*.melt.gz"; + auto text_file_0 = "dump_gz_text_multi_file_run1_0.melt"; + auto text_file_1 = "dump_gz_text_multi_file_run1_1.melt"; + auto text_file_2 = "dump_gz_text_multi_file_run1_2.melt"; + auto compressed_file_0 = "dump_gz_compressed_multi_file_run1_0.melt.gz"; + auto compressed_file_1 = "dump_gz_compressed_multi_file_run1_1.melt.gz"; + auto compressed_file_2 = "dump_gz_compressed_multi_file_run1_2.melt.gz"; + + generate_text_and_compressed_dump(text_file, compressed_file, "atom/gz", "maxfiles 2", 2); + + TearDown(); + + ASSERT_FILE_NOT_EXISTS(text_file_0); + ASSERT_FILE_EXISTS(text_file_1); + ASSERT_FILE_EXISTS(text_file_2); + ASSERT_FILE_NOT_EXISTS(compressed_file_0); + ASSERT_FILE_EXISTS(compressed_file_1); + ASSERT_FILE_EXISTS(compressed_file_2); + + auto converted_file_1 = convert_compressed_to_text(compressed_file_1); + auto converted_file_2 = convert_compressed_to_text(compressed_file_2); + + ASSERT_THAT(converted_file_1, Eq("dump_gz_compressed_multi_file_run1_1.melt")); + ASSERT_THAT(converted_file_2, Eq("dump_gz_compressed_multi_file_run1_2.melt")); + ASSERT_FILE_EXISTS(converted_file_1); + ASSERT_FILE_EXISTS(converted_file_2); + ASSERT_FILE_EQUAL(text_file_1, converted_file_1); + ASSERT_FILE_EQUAL(text_file_2, converted_file_2); + + delete_file(text_file_1); + delete_file(text_file_2); + delete_file(compressed_file_1); + delete_file(compressed_file_2); + delete_file(converted_file_1); + delete_file(converted_file_2); +} + TEST_F(DumpAtomGZTest, compressed_with_units_run0) { if (!GZIP_BINARY) GTEST_SKIP(); @@ -252,6 +381,48 @@ TEST_F(DumpAtomGZTest, compressed_triclinic_with_image_run0) delete_file(converted_file); } +TEST_F(DumpAtomGZTest, compressed_modify_bad_param) +{ + command("dump id1 all atom/gz 1 dump_gz_text_modify_bad_param_run0_*.melt.gz"); + + TEST_FAILURE(".*ERROR: Illegal dump_modify command: compression level must in the range of.*", + command("dump_modify id1 compression_level 12"); + ); +} + +TEST_F(DumpAtomGZTest, compressed_modify_multi_bad_param) +{ + command("dump id1 all atom/gz 1 dump_gz_text_modify_bad_param_run0_*.melt.gz"); + + TEST_FAILURE(".*ERROR: Illegal dump_modify command: compression level must in the range of.*", + command("dump_modify id1 pad 3 compression_level 12"); + ); +} + +TEST_F(DumpAtomGZTest, compressed_modify_clevel_run0) +{ + if (!GZIP_BINARY) GTEST_SKIP(); + + auto text_file = "dump_gz_text_modify_clevel_run0.melt"; + auto compressed_file = "dump_gz_compressed_modify_clevel_run0.melt.gz"; + + generate_text_and_compressed_dump(text_file, compressed_file, "atom/gz", "", "compression_level 3", 0); + + TearDown(); + + ASSERT_FILE_EXISTS(text_file); + ASSERT_FILE_EXISTS(compressed_file); + + auto converted_file = convert_compressed_to_text(compressed_file); + + ASSERT_THAT(converted_file, Eq("dump_gz_compressed_modify_clevel_run0.melt")); + ASSERT_FILE_EXISTS(converted_file); + ASSERT_FILE_EQUAL(text_file, converted_file); + delete_file(text_file); + delete_file(compressed_file); + delete_file(converted_file); +} + int main(int argc, char **argv) { MPI_Init(&argc, &argv); diff --git a/unittest/testing/utils.h b/unittest/testing/utils.h index 39a11a3e12..c76b37872a 100644 --- a/unittest/testing/utils.h +++ b/unittest/testing/utils.h @@ -70,6 +70,9 @@ static bool file_exists(const std::string &filename) } #define ASSERT_FILE_EXISTS(NAME) ASSERT_TRUE(file_exists(NAME)) +#define ASSERT_FILE_NOT_EXISTS(NAME) ASSERT_FALSE(file_exists(NAME)) #define ASSERT_FILE_EQUAL(FILE_A, FILE_B) ASSERT_TRUE(equal_lines(FILE_A, FILE_B)) + + #endif From aa625eaf656ec6ab5b54779c9f9d01add4ae11a5 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Wed, 10 Mar 2021 15:48:20 -0500 Subject: [PATCH 121/249] Unify dump atom/gz and atom/zstd tests --- unittest/formats/CMakeLists.txt | 17 +- ...m_gz.cpp => test_dump_atom_compressed.cpp} | 245 +++++++++------ unittest/formats/test_dump_atom_zstd.cpp | 284 ------------------ 3 files changed, 154 insertions(+), 392 deletions(-) rename unittest/formats/{test_dump_atom_gz.cpp => test_dump_atom_compressed.cpp} (58%) delete mode 100644 unittest/formats/test_dump_atom_zstd.cpp diff --git a/unittest/formats/CMakeLists.txt b/unittest/formats/CMakeLists.txt index 7b96cf2d32..7b19bfde46 100644 --- a/unittest/formats/CMakeLists.txt +++ b/unittest/formats/CMakeLists.txt @@ -40,11 +40,11 @@ set_tests_properties(DumpAtom PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS if(PKG_COMPRESS) find_program(GZIP_BINARY NAMES gzip REQUIRED) - add_executable(test_dump_atom_gz test_dump_atom_gz.cpp) - target_link_libraries(test_dump_atom_gz PRIVATE lammps GTest::GMock GTest::GTest) - add_test(NAME DumpAtomGZ COMMAND test_dump_atom_gz WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) - set_tests_properties(DumpAtomGZ PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR}") - set_tests_properties(DumpAtomGZ PROPERTIES ENVIRONMENT "GZIP_BINARY=${GZIP_BINARY}") + add_executable(test_dump_atom_compressed test_dump_atom_compressed.cpp) + target_link_libraries(test_dump_atom_compressed PRIVATE lammps GTest::GMock GTest::GTest) + + add_test(NAME DumpAtomGZ COMMAND test_dump_atom_compressed gz WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) + set_tests_properties(DumpAtomGZ PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};COMPRESS_BINARY=${GZIP_BINARY}") add_executable(test_dump_custom_gz test_dump_custom_gz.cpp) target_link_libraries(test_dump_custom_gz PRIVATE lammps GTest::GMock GTest::GTest) @@ -75,11 +75,8 @@ if(PKG_COMPRESS) find_program(ZSTD_BINARY NAMES zstd) if(Zstd_FOUND AND ZSTD_BINARY) - add_executable(test_dump_atom_zstd test_dump_atom_zstd.cpp) - target_link_libraries(test_dump_atom_zstd PRIVATE lammps GTest::GMock GTest::GTest) - add_test(NAME DumpAtomZstd COMMAND test_dump_atom_zstd WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) - set_tests_properties(DumpAtomZstd PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR}") - set_tests_properties(DumpAtomZstd PROPERTIES ENVIRONMENT "ZSTD_BINARY=${ZSTD_BINARY}") + add_test(NAME DumpAtomZstd COMMAND test_dump_atom_compressed zstd WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) + set_tests_properties(DumpAtomZstd PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};COMPRESS_BINARY=${ZSTD_BINARY}") add_executable(test_dump_custom_zstd test_dump_custom_zstd.cpp) target_link_libraries(test_dump_custom_zstd PRIVATE lammps GTest::GMock GTest::GTest) diff --git a/unittest/formats/test_dump_atom_gz.cpp b/unittest/formats/test_dump_atom_compressed.cpp similarity index 58% rename from unittest/formats/test_dump_atom_gz.cpp rename to unittest/formats/test_dump_atom_compressed.cpp index 614910fcf2..2f3f609744 100644 --- a/unittest/formats/test_dump_atom_gz.cpp +++ b/unittest/formats/test_dump_atom_compressed.cpp @@ -21,14 +21,36 @@ #include -char *GZIP_BINARY = nullptr; +const char * COMPRESS_SUFFIX = nullptr; +const char * COMPRESS_EXTENSION = nullptr; +char * COMPRESS_BINARY = nullptr; using ::testing::Eq; -class DumpAtomGZTest : public MeltTest { +class DumpAtomCompressTest : public MeltTest { +protected: std::string dump_style = "atom"; + std::string compression_style = ""; public: + void SetUp() override + { + MeltTest::SetUp(); + compression_style = fmt::format("{}/{}", dump_style, COMPRESS_SUFFIX); + } + + std::string text_dump_filename(std::string ident) { + return fmt::format("dump_{}_text_{}", COMPRESS_SUFFIX, ident); + } + + std::string compressed_dump_filename(std::string ident) { + return fmt::format("dump_{}_compressed_{}.{}", COMPRESS_SUFFIX, ident, COMPRESS_EXTENSION); + } + + std::string converted_dump_filename(std::string ident) { + return fmt::format("dump_{}_compressed_{}", COMPRESS_SUFFIX, ident); + } + void enable_triclinic() { if (!verbose) ::testing::internal::CaptureStdout(); @@ -50,15 +72,13 @@ public: } void generate_text_and_compressed_dump(std::string text_file, std::string compressed_file, - std::string compression_style, std::string dump_modify_options, int ntimesteps) { - generate_text_and_compressed_dump(text_file, compressed_file, compression_style, + generate_text_and_compressed_dump(text_file, compressed_file, dump_modify_options, dump_modify_options, ntimesteps); } void generate_text_and_compressed_dump(std::string text_file, std::string compressed_file, - std::string compression_style, std::string text_options, std::string compressed_options, int ntimesteps) { if (!verbose) ::testing::internal::CaptureStdout(); @@ -82,7 +102,7 @@ public: if (!verbose) ::testing::internal::CaptureStdout(); std::string converted_file = compressed_file.substr(0, compressed_file.find_last_of('.')); std::string cmdline = - fmt::format("{} -d -c {} > {}", GZIP_BINARY, compressed_file, converted_file); + fmt::format("{} -d -c {} > {}", COMPRESS_BINARY, compressed_file, converted_file); system(cmdline.c_str()); if (!verbose) ::testing::internal::GetCapturedStdout(); return converted_file; @@ -90,17 +110,17 @@ public: }; //------------------------------------------------------------------------------------------------- -// GZ compressed files +// compressed files //------------------------------------------------------------------------------------------------- -TEST_F(DumpAtomGZTest, compressed_run0) +TEST_F(DumpAtomCompressTest, compressed_run0) { - if (!GZIP_BINARY) GTEST_SKIP(); + if (!COMPRESS_BINARY) GTEST_SKIP(); - auto text_file = "dump_gz_text_run0.melt"; - auto compressed_file = "dump_gz_compressed_run0.melt.gz"; + auto text_file = text_dump_filename("run0.melt"); + auto compressed_file = compressed_dump_filename("run0.melt"); - generate_text_and_compressed_dump(text_file, compressed_file, "atom/gz", "", 0); + generate_text_and_compressed_dump(text_file, compressed_file, "", 0); TearDown(); @@ -109,7 +129,7 @@ TEST_F(DumpAtomGZTest, compressed_run0) auto converted_file = convert_compressed_to_text(compressed_file); - ASSERT_THAT(converted_file, Eq("dump_gz_compressed_run0.melt")); + ASSERT_THAT(converted_file, Eq(converted_dump_filename("run0.melt"))); ASSERT_FILE_EXISTS(converted_file); ASSERT_FILE_EQUAL(text_file, converted_file); delete_file(text_file); @@ -117,31 +137,29 @@ TEST_F(DumpAtomGZTest, compressed_run0) delete_file(converted_file); } -TEST_F(DumpAtomGZTest, compressed_multi_file_run1) +TEST_F(DumpAtomCompressTest, compressed_multi_file_run1) { - if (!GZIP_BINARY) GTEST_SKIP(); + if (!COMPRESS_BINARY) GTEST_SKIP(); - auto text_file = "dump_gz_text_multi_file_run1_*.melt"; - auto compressed_file = "dump_gz_compressed_multi_file_run1_*.melt.gz"; - auto text_file_0 = "dump_gz_text_multi_file_run1_0.melt"; - auto text_file_1 = "dump_gz_text_multi_file_run1_1.melt"; - auto compressed_file_0 = "dump_gz_compressed_multi_file_run1_0.melt.gz"; - auto compressed_file_1 = "dump_gz_compressed_multi_file_run1_1.melt.gz"; + auto base_name = "multi_file_run1_*.melt"; + auto base_name_0 = "multi_file_run1_0.melt"; + auto base_name_1 = "multi_file_run1_1.melt"; + auto text_file = text_dump_filename(base_name); + auto text_file_0 = text_dump_filename(base_name_0); + auto text_file_1 = text_dump_filename(base_name_1); + auto compressed_file = compressed_dump_filename(base_name); + auto compressed_file_0 = compressed_dump_filename(base_name_0); + auto compressed_file_1 = compressed_dump_filename(base_name_1); - generate_text_and_compressed_dump(text_file, compressed_file, "atom/gz", "", 1); + generate_text_and_compressed_dump(text_file, compressed_file, "", 1); TearDown(); - ASSERT_FILE_EXISTS(text_file_0); - ASSERT_FILE_EXISTS(text_file_1); - ASSERT_FILE_EXISTS(compressed_file_0); - ASSERT_FILE_EXISTS(compressed_file_1); - auto converted_file_0 = convert_compressed_to_text(compressed_file_0); auto converted_file_1 = convert_compressed_to_text(compressed_file_1); - ASSERT_THAT(converted_file_0, Eq("dump_gz_compressed_multi_file_run1_0.melt")); - ASSERT_THAT(converted_file_1, Eq("dump_gz_compressed_multi_file_run1_1.melt")); + ASSERT_THAT(converted_file_0, Eq(converted_dump_filename(base_name_0))); + ASSERT_THAT(converted_file_1, Eq(converted_dump_filename(base_name_1))); ASSERT_FILE_EXISTS(converted_file_0); ASSERT_FILE_EXISTS(converted_file_1); ASSERT_FILE_EQUAL(text_file_0, converted_file_0); @@ -155,18 +173,21 @@ TEST_F(DumpAtomGZTest, compressed_multi_file_run1) delete_file(converted_file_1); } -TEST_F(DumpAtomGZTest, compressed_multi_file_with_pad_run1) +TEST_F(DumpAtomCompressTest, compressed_multi_file_with_pad_run1) { - if (!GZIP_BINARY) GTEST_SKIP(); + if (!COMPRESS_BINARY) GTEST_SKIP(); - auto text_file = "dump_gz_text_multi_file_pad_run1_*.melt"; - auto compressed_file = "dump_gz_compressed_multi_file_pad_run1_*.melt.gz"; - auto text_file_0 = "dump_gz_text_multi_file_pad_run1_000.melt"; - auto text_file_1 = "dump_gz_text_multi_file_pad_run1_001.melt"; - auto compressed_file_0 = "dump_gz_compressed_multi_file_pad_run1_000.melt.gz"; - auto compressed_file_1 = "dump_gz_compressed_multi_file_pad_run1_001.melt.gz"; + auto base_name = "multi_file_pad_run1_*.melt"; + auto base_name_0 = "multi_file_pad_run1_000.melt"; + auto base_name_1 = "multi_file_pad_run1_001.melt"; + auto text_file = text_dump_filename(base_name); + auto text_file_0 = text_dump_filename(base_name_0); + auto text_file_1 = text_dump_filename(base_name_1); + auto compressed_file = compressed_dump_filename(base_name); + auto compressed_file_0 = compressed_dump_filename(base_name_0); + auto compressed_file_1 = compressed_dump_filename(base_name_1); - generate_text_and_compressed_dump(text_file, compressed_file, "atom/gz", "pad 3", 1); + generate_text_and_compressed_dump(text_file, compressed_file, "pad 3", 1); TearDown(); @@ -178,8 +199,8 @@ TEST_F(DumpAtomGZTest, compressed_multi_file_with_pad_run1) auto converted_file_0 = convert_compressed_to_text(compressed_file_0); auto converted_file_1 = convert_compressed_to_text(compressed_file_1); - ASSERT_THAT(converted_file_0, Eq("dump_gz_compressed_multi_file_pad_run1_000.melt")); - ASSERT_THAT(converted_file_1, Eq("dump_gz_compressed_multi_file_pad_run1_001.melt")); + ASSERT_THAT(converted_file_0, Eq(converted_dump_filename(base_name_0))); + ASSERT_THAT(converted_file_1, Eq(converted_dump_filename(base_name_1))); ASSERT_FILE_EXISTS(converted_file_0); ASSERT_FILE_EXISTS(converted_file_1); ASSERT_FILE_EQUAL(text_file_0, converted_file_0); @@ -193,20 +214,24 @@ TEST_F(DumpAtomGZTest, compressed_multi_file_with_pad_run1) delete_file(converted_file_1); } -TEST_F(DumpAtomGZTest, compressed_multi_file_with_maxfiles_run1) +TEST_F(DumpAtomCompressTest, compressed_multi_file_with_maxfiles_run1) { - if (!GZIP_BINARY) GTEST_SKIP(); + if (!COMPRESS_BINARY) GTEST_SKIP(); - auto text_file = "dump_gz_text_multi_file_run1_*.melt"; - auto compressed_file = "dump_gz_compressed_multi_file_run1_*.melt.gz"; - auto text_file_0 = "dump_gz_text_multi_file_run1_0.melt"; - auto text_file_1 = "dump_gz_text_multi_file_run1_1.melt"; - auto text_file_2 = "dump_gz_text_multi_file_run1_2.melt"; - auto compressed_file_0 = "dump_gz_compressed_multi_file_run1_0.melt.gz"; - auto compressed_file_1 = "dump_gz_compressed_multi_file_run1_1.melt.gz"; - auto compressed_file_2 = "dump_gz_compressed_multi_file_run1_2.melt.gz"; + auto base_name = "multi_file_maxfiles_run1_*.melt"; + auto base_name_0 = "multi_file_maxfiles_run1_0.melt"; + auto base_name_1 = "multi_file_maxfiles_run1_1.melt"; + auto base_name_2 = "multi_file_maxfiles_run1_2.melt"; + auto text_file = text_dump_filename(base_name); + auto text_file_0 = text_dump_filename(base_name_0); + auto text_file_1 = text_dump_filename(base_name_1); + auto text_file_2 = text_dump_filename(base_name_2); + auto compressed_file = compressed_dump_filename(base_name); + auto compressed_file_0 = compressed_dump_filename(base_name_0); + auto compressed_file_1 = compressed_dump_filename(base_name_1); + auto compressed_file_2 = compressed_dump_filename(base_name_2); - generate_text_and_compressed_dump(text_file, compressed_file, "atom/gz", "maxfiles 2", 2); + generate_text_and_compressed_dump(text_file, compressed_file, "maxfiles 2", 2); TearDown(); @@ -220,8 +245,8 @@ TEST_F(DumpAtomGZTest, compressed_multi_file_with_maxfiles_run1) auto converted_file_1 = convert_compressed_to_text(compressed_file_1); auto converted_file_2 = convert_compressed_to_text(compressed_file_2); - ASSERT_THAT(converted_file_1, Eq("dump_gz_compressed_multi_file_run1_1.melt")); - ASSERT_THAT(converted_file_2, Eq("dump_gz_compressed_multi_file_run1_2.melt")); + ASSERT_THAT(converted_file_1, Eq(converted_dump_filename(base_name_1))); + ASSERT_THAT(converted_file_2, Eq(converted_dump_filename(base_name_2))); ASSERT_FILE_EXISTS(converted_file_1); ASSERT_FILE_EXISTS(converted_file_2); ASSERT_FILE_EQUAL(text_file_1, converted_file_1); @@ -235,14 +260,15 @@ TEST_F(DumpAtomGZTest, compressed_multi_file_with_maxfiles_run1) delete_file(converted_file_2); } -TEST_F(DumpAtomGZTest, compressed_with_units_run0) +TEST_F(DumpAtomCompressTest, compressed_with_units_run0) { - if (!GZIP_BINARY) GTEST_SKIP(); + if (!COMPRESS_BINARY) GTEST_SKIP(); - auto text_file = "dump_gz_text_with_units_run0.melt"; - auto compressed_file = "dump_gz_compressed_with_units_run0.melt.gz"; + auto base_name = "with_units_run0.melt"; + auto text_file = text_dump_filename(base_name); + auto compressed_file = compressed_dump_filename(base_name); - generate_text_and_compressed_dump(text_file, compressed_file, "atom/gz", "scale no units yes", + generate_text_and_compressed_dump(text_file, compressed_file, "scale no units yes", 0); TearDown(); @@ -259,15 +285,15 @@ TEST_F(DumpAtomGZTest, compressed_with_units_run0) delete_file(converted_file); } -TEST_F(DumpAtomGZTest, compressed_with_time_run0) +TEST_F(DumpAtomCompressTest, compressed_with_time_run0) { - if (!GZIP_BINARY) GTEST_SKIP(); + if (!COMPRESS_BINARY) GTEST_SKIP(); - auto text_file = "dump_gz_text_with_time_run0.melt"; - auto compressed_file = "dump_gz_compressed_with_time_run0.melt.gz"; + auto base_name = "with_time_run0.melt"; + auto text_file = text_dump_filename(base_name); + auto compressed_file = compressed_dump_filename(base_name); - generate_text_and_compressed_dump(text_file, compressed_file, "atom/gz", "scale no time yes", - 0); + generate_text_and_compressed_dump(text_file, compressed_file, "scale no time yes", 0); TearDown(); @@ -283,15 +309,16 @@ TEST_F(DumpAtomGZTest, compressed_with_time_run0) delete_file(converted_file); } -TEST_F(DumpAtomGZTest, compressed_triclinic_run0) +TEST_F(DumpAtomCompressTest, compressed_triclinic_run0) { - if (!GZIP_BINARY) GTEST_SKIP(); + if (!COMPRESS_BINARY) GTEST_SKIP(); - auto text_file = "dump_gz_text_tri_run0.melt"; - auto compressed_file = "dump_gz_compressed_tri_run0.melt.gz"; + auto base_name = "tri_run0.melt"; + auto text_file = text_dump_filename(base_name); + auto compressed_file = compressed_dump_filename(base_name); enable_triclinic(); - generate_text_and_compressed_dump(text_file, compressed_file, "atom/gz", "", 0); + generate_text_and_compressed_dump(text_file, compressed_file, "", 0); TearDown(); @@ -307,16 +334,16 @@ TEST_F(DumpAtomGZTest, compressed_triclinic_run0) delete_file(converted_file); } -TEST_F(DumpAtomGZTest, compressed_triclinic_with_units_run0) +TEST_F(DumpAtomCompressTest, compressed_triclinic_with_units_run0) { - if (!GZIP_BINARY) GTEST_SKIP(); + if (!COMPRESS_BINARY) GTEST_SKIP(); - auto text_file = "dump_gz_text_tri_with_units_run0.melt"; - auto compressed_file = "dump_gz_compressed_tri_with_units_run0.melt.gz"; + auto base_name = "tri_with_units_run0.melt"; + auto text_file = text_dump_filename(base_name); + auto compressed_file = compressed_dump_filename(base_name); enable_triclinic(); - generate_text_and_compressed_dump(text_file, compressed_file, "atom/gz", "scale no units yes", - 0); + generate_text_and_compressed_dump(text_file, compressed_file, "scale no units yes", 0); TearDown(); @@ -332,16 +359,16 @@ TEST_F(DumpAtomGZTest, compressed_triclinic_with_units_run0) delete_file(converted_file); } -TEST_F(DumpAtomGZTest, compressed_triclinic_with_time_run0) +TEST_F(DumpAtomCompressTest, compressed_triclinic_with_time_run0) { - if (!GZIP_BINARY) GTEST_SKIP(); + if (!COMPRESS_BINARY) GTEST_SKIP(); - auto text_file = "dump_gz_text_tri_with_time_run0.melt"; - auto compressed_file = "dump_gz_compressed_tri_with_time_run0.melt.gz"; + auto base_name = "tri_with_time_run0.melt"; + auto text_file = text_dump_filename(base_name); + auto compressed_file = compressed_dump_filename(base_name); enable_triclinic(); - generate_text_and_compressed_dump(text_file, compressed_file, "atom/gz", "scale no time yes", - 0); + generate_text_and_compressed_dump(text_file, compressed_file, "scale no time yes", 0); TearDown(); @@ -357,15 +384,16 @@ TEST_F(DumpAtomGZTest, compressed_triclinic_with_time_run0) delete_file(converted_file); } -TEST_F(DumpAtomGZTest, compressed_triclinic_with_image_run0) +TEST_F(DumpAtomCompressTest, compressed_triclinic_with_image_run0) { - if (!GZIP_BINARY) GTEST_SKIP(); + if (!COMPRESS_BINARY) GTEST_SKIP(); - auto text_file = "dump_gz_text_tri_with_image_run0.melt"; - auto compressed_file = "dump_gz_compressed_tri_with_image_run0.melt.gz"; + auto base_name = "tri_with_image_run0.melt"; + auto text_file = text_dump_filename(base_name); + auto compressed_file = compressed_dump_filename(base_name); enable_triclinic(); - generate_text_and_compressed_dump(text_file, compressed_file, "atom/gz", "image yes", 0); + generate_text_and_compressed_dump(text_file, compressed_file, "image yes", 0); TearDown(); @@ -381,32 +409,37 @@ TEST_F(DumpAtomGZTest, compressed_triclinic_with_image_run0) delete_file(converted_file); } -TEST_F(DumpAtomGZTest, compressed_modify_bad_param) +TEST_F(DumpAtomCompressTest, compressed_modify_bad_param) { - command("dump id1 all atom/gz 1 dump_gz_text_modify_bad_param_run0_*.melt.gz"); + if (compression_style != "atom/gz") GTEST_SKIP(); + + command(fmt::format("dump id1 all {} 1 {}", compression_style, compressed_dump_filename("modify_bad_param_run0_*.melt"))); TEST_FAILURE(".*ERROR: Illegal dump_modify command: compression level must in the range of.*", command("dump_modify id1 compression_level 12"); ); } -TEST_F(DumpAtomGZTest, compressed_modify_multi_bad_param) +TEST_F(DumpAtomCompressTest, compressed_modify_multi_bad_param) { - command("dump id1 all atom/gz 1 dump_gz_text_modify_bad_param_run0_*.melt.gz"); + if (compression_style != "atom/gz") GTEST_SKIP(); + + command(fmt::format("dump id1 all {} 1 {}", compression_style, compressed_dump_filename("modify_multi_bad_param_run0_*.melt"))); TEST_FAILURE(".*ERROR: Illegal dump_modify command: compression level must in the range of.*", command("dump_modify id1 pad 3 compression_level 12"); ); } -TEST_F(DumpAtomGZTest, compressed_modify_clevel_run0) +TEST_F(DumpAtomCompressTest, compressed_modify_clevel_run0) { - if (!GZIP_BINARY) GTEST_SKIP(); + if (!COMPRESS_BINARY) GTEST_SKIP(); - auto text_file = "dump_gz_text_modify_clevel_run0.melt"; - auto compressed_file = "dump_gz_compressed_modify_clevel_run0.melt.gz"; + auto base_name = "modify_clevel_run0.melt"; + auto text_file = text_dump_filename(base_name); + auto compressed_file = compressed_dump_filename(base_name); - generate_text_and_compressed_dump(text_file, compressed_file, "atom/gz", "", "compression_level 3", 0); + generate_text_and_compressed_dump(text_file, compressed_file, "", "compression_level 3", 0); TearDown(); @@ -415,7 +448,7 @@ TEST_F(DumpAtomGZTest, compressed_modify_clevel_run0) auto converted_file = convert_compressed_to_text(compressed_file); - ASSERT_THAT(converted_file, Eq("dump_gz_compressed_modify_clevel_run0.melt")); + ASSERT_THAT(converted_file, Eq(converted_dump_filename(base_name))); ASSERT_FILE_EXISTS(converted_file); ASSERT_FILE_EQUAL(text_file, converted_file); delete_file(text_file); @@ -428,6 +461,24 @@ int main(int argc, char **argv) MPI_Init(&argc, &argv); ::testing::InitGoogleMock(&argc, argv); + if (argc < 2) { + std::cerr << "usage: " << argv[0] << " (gz|zstd)\n\n" << std::endl; + return 1; + } + + if(strcmp(argv[1], "gz") == 0) { + COMPRESS_SUFFIX = "gz"; + COMPRESS_EXTENSION = "gz"; + } else if(strcmp(argv[1], "zstd") == 0) { + COMPRESS_SUFFIX = "zstd"; + COMPRESS_EXTENSION = "zst"; + } else { + std::cerr << "usage: " << argv[0] << " (gz|zstd)\n\n" << std::endl; + return 1; + } + + COMPRESS_BINARY = getenv("COMPRESS_BINARY"); + // handle arguments passed via environment variable if (const char *var = getenv("TEST_ARGS")) { std::vector env = utils::split_words(var); @@ -438,8 +489,6 @@ int main(int argc, char **argv) } } - GZIP_BINARY = getenv("GZIP_BINARY"); - if ((argc > 1) && (strcmp(argv[1], "-v") == 0)) verbose = true; int rv = RUN_ALL_TESTS(); diff --git a/unittest/formats/test_dump_atom_zstd.cpp b/unittest/formats/test_dump_atom_zstd.cpp deleted file mode 100644 index 41c2fd3c79..0000000000 --- a/unittest/formats/test_dump_atom_zstd.cpp +++ /dev/null @@ -1,284 +0,0 @@ -/* ---------------------------------------------------------------------- - LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov - - Copyright (2003) Sandia Corporation. Under the terms of Contract - DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains - certain rights in this software. This software is distributed under - the GNU General Public License. - - See the README file in the top-level LAMMPS directory. -------------------------------------------------------------------------- */ - -#include "../testing/core.h" -#include "../testing/systems/melt.h" -#include "../testing/utils.h" -#include "fmt/format.h" -#include "utils.h" -#include "gmock/gmock.h" -#include "gtest/gtest.h" - -#include - -char *ZSTD_BINARY = nullptr; - -using ::testing::Eq; - -class DumpAtomZSTDTest : public MeltTest { - std::string dump_style = "atom"; - -public: - void enable_triclinic() - { - if (!verbose) ::testing::internal::CaptureStdout(); - command("change_box all triclinic"); - if (!verbose) ::testing::internal::GetCapturedStdout(); - } - - void generate_dump(std::string dump_file, std::string dump_modify_options, int ntimesteps) - { - if (!verbose) ::testing::internal::CaptureStdout(); - command(fmt::format("dump id all {} 1 {}", dump_style, dump_file)); - - if (!dump_modify_options.empty()) { - command(fmt::format("dump_modify id {}", dump_modify_options)); - } - - command(fmt::format("run {}", ntimesteps)); - if (!verbose) ::testing::internal::GetCapturedStdout(); - } - - void generate_text_and_compressed_dump(std::string text_file, std::string compressed_file, - std::string compression_style, - std::string dump_modify_options, int ntimesteps) - { - if (!verbose) ::testing::internal::CaptureStdout(); - command(fmt::format("dump id0 all {} 1 {}", dump_style, text_file)); - command(fmt::format("dump id1 all {} 1 {}", compression_style, compressed_file)); - - if (!dump_modify_options.empty()) { - command(fmt::format("dump_modify id0 {}", dump_modify_options)); - command(fmt::format("dump_modify id1 {}", dump_modify_options)); - } - - command(fmt::format("run {}", ntimesteps)); - if (!verbose) ::testing::internal::GetCapturedStdout(); - } - - std::string convert_compressed_to_text(std::string compressed_file) - { - if (!verbose) ::testing::internal::CaptureStdout(); - std::string converted_file = compressed_file.substr(0, compressed_file.find_last_of('.')); - std::string cmdline = - fmt::format("{} -d -c {} > {}", ZSTD_BINARY, compressed_file, converted_file); - system(cmdline.c_str()); - if (!verbose) ::testing::internal::GetCapturedStdout(); - return converted_file; - } -}; - -//------------------------------------------------------------------------------------------------- -// ZSTD compressed files -//------------------------------------------------------------------------------------------------- - -TEST_F(DumpAtomZSTDTest, compressed_run0) -{ - if (!ZSTD_BINARY) GTEST_SKIP(); - - auto text_file = "dump_zstd_text_run0.melt"; - auto compressed_file = "dump_zstd_compressed_run0.melt.zst"; - - generate_text_and_compressed_dump(text_file, compressed_file, "atom/zstd", "", 0); - - // make sure file is closed - TearDown(); - - ASSERT_FILE_EXISTS(text_file); - ASSERT_FILE_EXISTS(compressed_file); - - auto converted_file = convert_compressed_to_text(compressed_file); - - ASSERT_THAT(converted_file, Eq("dump_zstd_compressed_run0.melt")); - ASSERT_FILE_EXISTS(converted_file); - ASSERT_FILE_EQUAL(text_file, converted_file); - delete_file(text_file); - delete_file(compressed_file); - delete_file(converted_file); -} - -TEST_F(DumpAtomZSTDTest, compressed_with_units_run0) -{ - if (!ZSTD_BINARY) GTEST_SKIP(); - - auto text_file = "dump_zstd_text_with_units_run0.melt"; - auto compressed_file = "dump_zstd_compressed_with_units_run0.melt.zst"; - - generate_text_and_compressed_dump(text_file, compressed_file, "atom/zstd", "scale no units yes", - 0); - - // make sure file is closed - TearDown(); - - ASSERT_FILE_EXISTS(text_file); - ASSERT_FILE_EXISTS(compressed_file); - - auto converted_file = convert_compressed_to_text(compressed_file); - - ASSERT_FILE_EXISTS(converted_file); - ASSERT_FILE_EQUAL(text_file, converted_file); - delete_file(text_file); - delete_file(compressed_file); - delete_file(converted_file); -} - -TEST_F(DumpAtomZSTDTest, compressed_with_time_run0) -{ - if (!ZSTD_BINARY) GTEST_SKIP(); - - auto text_file = "dump_zstd_text_with_time_run0.melt"; - auto compressed_file = "dump_zstd_compressed_with_time_run0.melt.zst"; - - generate_text_and_compressed_dump(text_file, compressed_file, "atom/zstd", "scale no time yes", - 0); - - // make sure file is closed - TearDown(); - - ASSERT_FILE_EXISTS(text_file); - ASSERT_FILE_EXISTS(compressed_file); - - auto converted_file = convert_compressed_to_text(compressed_file); - - ASSERT_FILE_EXISTS(converted_file); - ASSERT_FILE_EQUAL(text_file, converted_file); - delete_file(text_file); - delete_file(compressed_file); - delete_file(converted_file); -} - -TEST_F(DumpAtomZSTDTest, compressed_triclinic_run0) -{ - if (!ZSTD_BINARY) GTEST_SKIP(); - - auto text_file = "dump_zstd_text_tri_run0.melt"; - auto compressed_file = "dump_zstd_compressed_tri_run0.melt.zst"; - - enable_triclinic(); - generate_text_and_compressed_dump(text_file, compressed_file, "atom/zstd", "", 0); - - // make sure file is closed - TearDown(); - - ASSERT_FILE_EXISTS(text_file); - ASSERT_FILE_EXISTS(compressed_file); - - auto converted_file = convert_compressed_to_text(compressed_file); - - ASSERT_FILE_EXISTS(converted_file); - ASSERT_FILE_EQUAL(text_file, converted_file); - delete_file(text_file); - delete_file(compressed_file); - delete_file(converted_file); -} - -TEST_F(DumpAtomZSTDTest, compressed_triclinic_with_units_run0) -{ - if (!ZSTD_BINARY) GTEST_SKIP(); - - auto text_file = "dump_zstd_text_tri_with_units_run0.melt"; - auto compressed_file = "dump_zstd_compressed_tri_with_units_run0.melt.zst"; - - enable_triclinic(); - generate_text_and_compressed_dump(text_file, compressed_file, "atom/zstd", "scale no units yes", - 0); - - // make sure file is closed - TearDown(); - - ASSERT_FILE_EXISTS(text_file); - ASSERT_FILE_EXISTS(compressed_file); - - auto converted_file = convert_compressed_to_text(compressed_file); - - ASSERT_FILE_EXISTS(converted_file); - ASSERT_FILE_EQUAL(text_file, converted_file); - delete_file(text_file); - delete_file(compressed_file); - delete_file(converted_file); -} - -TEST_F(DumpAtomZSTDTest, compressed_triclinic_with_time_run0) -{ - if (!ZSTD_BINARY) GTEST_SKIP(); - - auto text_file = "dump_zstd_text_tri_with_time_run0.melt"; - auto compressed_file = "dump_zstd_compressed_tri_with_time_run0.melt.zst"; - - enable_triclinic(); - generate_text_and_compressed_dump(text_file, compressed_file, "atom/zstd", "scale no time yes", - 0); - - // make sure file is closed - TearDown(); - - ASSERT_FILE_EXISTS(text_file); - ASSERT_FILE_EXISTS(compressed_file); - - auto converted_file = convert_compressed_to_text(compressed_file); - - ASSERT_FILE_EXISTS(converted_file); - ASSERT_FILE_EQUAL(text_file, converted_file); - delete_file(text_file); - delete_file(compressed_file); - delete_file(converted_file); -} - -TEST_F(DumpAtomZSTDTest, compressed_triclinic_with_image_run0) -{ - if (!ZSTD_BINARY) GTEST_SKIP(); - - auto text_file = "dump_zstd_text_tri_with_image_run0.melt"; - auto compressed_file = "dump_zstd_compressed_tri_with_image_run0.melt.zst"; - - enable_triclinic(); - generate_text_and_compressed_dump(text_file, compressed_file, "atom/zstd", "image yes", 0); - - // make sure file is closed - TearDown(); - - ASSERT_FILE_EXISTS(text_file); - ASSERT_FILE_EXISTS(compressed_file); - - auto converted_file = convert_compressed_to_text(compressed_file); - - ASSERT_FILE_EXISTS(converted_file); - ASSERT_FILE_EQUAL(text_file, converted_file); - delete_file(text_file); - delete_file(compressed_file); - delete_file(converted_file); -} - -int main(int argc, char **argv) -{ - MPI_Init(&argc, &argv); - ::testing::InitGoogleMock(&argc, argv); - - // handle arguments passed via environment variable - if (const char *var = getenv("TEST_ARGS")) { - std::vector env = utils::split_words(var); - for (auto arg : env) { - if (arg == "-v") { - verbose = true; - } - } - } - - ZSTD_BINARY = getenv("ZSTD_BINARY"); - - if ((argc > 1) && (strcmp(argv[1], "-v") == 0)) verbose = true; - - int rv = RUN_ALL_TESTS(); - MPI_Finalize(); - return rv; -} From 20a546c824ece52221b75513906ef98cb1bdc889 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Wed, 10 Mar 2021 16:08:51 -0500 Subject: [PATCH 122/249] Move testcase in its own file --- unittest/formats/compressed_dump_test.h | 104 ++++++++++++++++++ .../formats/test_dump_atom_compressed.cpp | 86 +-------------- 2 files changed, 107 insertions(+), 83 deletions(-) create mode 100644 unittest/formats/compressed_dump_test.h diff --git a/unittest/formats/compressed_dump_test.h b/unittest/formats/compressed_dump_test.h new file mode 100644 index 0000000000..80b8550060 --- /dev/null +++ b/unittest/formats/compressed_dump_test.h @@ -0,0 +1,104 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ +#ifndef TESTCASE_COMPRESSED_DUMP__H +#define TESTCASE_COMPRESSED_DUMP__H + +#include "../testing/core.h" +#include "../testing/systems/melt.h" +#include + +const char * COMPRESS_SUFFIX = nullptr; +const char * COMPRESS_EXTENSION = nullptr; +char * COMPRESS_BINARY = nullptr; + +class CompressedDumpTest : public MeltTest { +protected: + std::string dump_style; + std::string compression_style; + +public: + CompressedDumpTest(const std::string & dump_style) : MeltTest(), dump_style(dump_style) { + compression_style = fmt::format("{}/{}", dump_style, COMPRESS_SUFFIX); + } + + std::string text_dump_filename(std::string ident) { + return fmt::format("dump_{}_text_{}", COMPRESS_SUFFIX, ident); + } + + std::string compressed_dump_filename(std::string ident) { + return fmt::format("dump_{}_compressed_{}.{}", COMPRESS_SUFFIX, ident, COMPRESS_EXTENSION); + } + + std::string converted_dump_filename(std::string ident) { + return fmt::format("dump_{}_compressed_{}", COMPRESS_SUFFIX, ident); + } + + void enable_triclinic() + { + if (!verbose) ::testing::internal::CaptureStdout(); + command("change_box all triclinic"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + } + + void generate_dump(std::string dump_file, std::string dump_modify_options, int ntimesteps) + { + if (!verbose) ::testing::internal::CaptureStdout(); + command(fmt::format("dump id all {} 1 {}", dump_style, dump_file)); + + if (!dump_modify_options.empty()) { + command(fmt::format("dump_modify id {}", dump_modify_options)); + } + + command(fmt::format("run {}", ntimesteps)); + if (!verbose) ::testing::internal::GetCapturedStdout(); + } + + void generate_text_and_compressed_dump(std::string text_file, std::string compressed_file, + std::string dump_modify_options, int ntimesteps) + { + generate_text_and_compressed_dump(text_file, compressed_file, + dump_modify_options, dump_modify_options, ntimesteps); + } + + void generate_text_and_compressed_dump(std::string text_file, std::string compressed_file, + std::string text_options, std::string compressed_options, int ntimesteps) + { + if (!verbose) ::testing::internal::CaptureStdout(); + command(fmt::format("dump id0 all {} 1 {}", dump_style, text_file)); + command(fmt::format("dump id1 all {} 1 {}", compression_style, compressed_file)); + + if (!text_options.empty()) { + command(fmt::format("dump_modify id0 {}", text_options)); + } + + if (!compressed_options.empty()) { + command(fmt::format("dump_modify id1 {}", compressed_options)); + } + + command(fmt::format("run {}", ntimesteps)); + if (!verbose) ::testing::internal::GetCapturedStdout(); + } + + std::string convert_compressed_to_text(std::string compressed_file) + { + if (!verbose) ::testing::internal::CaptureStdout(); + std::string converted_file = compressed_file.substr(0, compressed_file.find_last_of('.')); + std::string cmdline = + fmt::format("{} -d -c {} > {}", COMPRESS_BINARY, compressed_file, converted_file); + system(cmdline.c_str()); + if (!verbose) ::testing::internal::GetCapturedStdout(); + return converted_file; + } +}; + +#endif diff --git a/unittest/formats/test_dump_atom_compressed.cpp b/unittest/formats/test_dump_atom_compressed.cpp index 2f3f609744..e33366801e 100644 --- a/unittest/formats/test_dump_atom_compressed.cpp +++ b/unittest/formats/test_dump_atom_compressed.cpp @@ -11,9 +11,8 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ -#include "../testing/core.h" -#include "../testing/systems/melt.h" #include "../testing/utils.h" +#include "compressed_dump_test.h" #include "fmt/format.h" #include "utils.h" #include "gmock/gmock.h" @@ -21,91 +20,12 @@ #include -const char * COMPRESS_SUFFIX = nullptr; -const char * COMPRESS_EXTENSION = nullptr; -char * COMPRESS_BINARY = nullptr; using ::testing::Eq; -class DumpAtomCompressTest : public MeltTest { -protected: - std::string dump_style = "atom"; - std::string compression_style = ""; - +class DumpAtomCompressTest : public CompressedDumpTest { public: - void SetUp() override - { - MeltTest::SetUp(); - compression_style = fmt::format("{}/{}", dump_style, COMPRESS_SUFFIX); - } - - std::string text_dump_filename(std::string ident) { - return fmt::format("dump_{}_text_{}", COMPRESS_SUFFIX, ident); - } - - std::string compressed_dump_filename(std::string ident) { - return fmt::format("dump_{}_compressed_{}.{}", COMPRESS_SUFFIX, ident, COMPRESS_EXTENSION); - } - - std::string converted_dump_filename(std::string ident) { - return fmt::format("dump_{}_compressed_{}", COMPRESS_SUFFIX, ident); - } - - void enable_triclinic() - { - if (!verbose) ::testing::internal::CaptureStdout(); - command("change_box all triclinic"); - if (!verbose) ::testing::internal::GetCapturedStdout(); - } - - void generate_dump(std::string dump_file, std::string dump_modify_options, int ntimesteps) - { - if (!verbose) ::testing::internal::CaptureStdout(); - command(fmt::format("dump id all {} 1 {}", dump_style, dump_file)); - - if (!dump_modify_options.empty()) { - command(fmt::format("dump_modify id {}", dump_modify_options)); - } - - command(fmt::format("run {}", ntimesteps)); - if (!verbose) ::testing::internal::GetCapturedStdout(); - } - - void generate_text_and_compressed_dump(std::string text_file, std::string compressed_file, - std::string dump_modify_options, int ntimesteps) - { - generate_text_and_compressed_dump(text_file, compressed_file, - dump_modify_options, dump_modify_options, ntimesteps); - } - - void generate_text_and_compressed_dump(std::string text_file, std::string compressed_file, - std::string text_options, std::string compressed_options, int ntimesteps) - { - if (!verbose) ::testing::internal::CaptureStdout(); - command(fmt::format("dump id0 all {} 1 {}", dump_style, text_file)); - command(fmt::format("dump id1 all {} 1 {}", compression_style, compressed_file)); - - if (!text_options.empty()) { - command(fmt::format("dump_modify id0 {}", text_options)); - } - - if (!compressed_options.empty()) { - command(fmt::format("dump_modify id1 {}", compressed_options)); - } - - command(fmt::format("run {}", ntimesteps)); - if (!verbose) ::testing::internal::GetCapturedStdout(); - } - - std::string convert_compressed_to_text(std::string compressed_file) - { - if (!verbose) ::testing::internal::CaptureStdout(); - std::string converted_file = compressed_file.substr(0, compressed_file.find_last_of('.')); - std::string cmdline = - fmt::format("{} -d -c {} > {}", COMPRESS_BINARY, compressed_file, converted_file); - system(cmdline.c_str()); - if (!verbose) ::testing::internal::GetCapturedStdout(); - return converted_file; + DumpAtomCompressTest() : CompressedDumpTest("atom") { } }; From af9321c4d84e7fb663b4dc9497434f97666ca334 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 11 Mar 2021 06:46:14 -0500 Subject: [PATCH 123/249] correct output --- src/utils.cpp | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/src/utils.cpp b/src/utils.cpp index 4b9cc8a5f6..d34e5794ab 100644 --- a/src/utils.cpp +++ b/src/utils.cpp @@ -418,13 +418,13 @@ void utils::bounds(const char *file, int line, const std::string &str, error->all(file,line,fmt::format("Invalid range string: {}",str)); if (nlo < nmin) - error->all(file,line,fmt::format("Numeric index {} is out of bounds" + error->all(file,line,fmt::format("Numeric index {} is out of bounds " "({}-{})",nlo,nmin,nmax)); else if (nhi > nmax) - error->all(file,line,fmt::format("Numeric index {} is out of bounds" + error->all(file,line,fmt::format("Numeric index {} is out of bounds " "({}-{})",nhi,nmin,nmax)); else if (nlo > nhi) - error->all(file,line,fmt::format("Numeric index {} is out of bounds" + error->all(file,line,fmt::format("Numeric index {} is out of bounds " "({}-{})",nlo,nmin,nhi)); } } From 423772b1fae1c985c6a8d3f5a4a6db69e3b221f2 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 11 Mar 2021 06:46:40 -0500 Subject: [PATCH 124/249] avoid strtok() when processing the "partition" command --- src/input.cpp | 18 ++++++++---------- 1 file changed, 8 insertions(+), 10 deletions(-) diff --git a/src/input.cpp b/src/input.cpp index df5cf0efbe..eeb211a6d1 100644 --- a/src/input.cpp +++ b/src/input.cpp @@ -1076,22 +1076,20 @@ void Input::partition() int ilo,ihi; utils::bounds(FLERR,arg[1],1,universe->nworlds,ilo,ihi,error); - // copy original line to copy, since will use strtok() on it - // ptr = start of 4th word + // new command starts at the 3rd argument, + // which must not be another partition command - strcpy(copy,line); - char *ptr = strtok(copy," \t\n\r\f"); - ptr = strtok(nullptr," \t\n\r\f"); - ptr = strtok(nullptr," \t\n\r\f"); - ptr += strlen(ptr) + 1; - ptr += strspn(ptr," \t\n\r\f"); + if (strcmp(arg[2],"partition") == 0) + error->all(FLERR,"Illegal partition command"); + + char *cmd = strstr(line,arg[2]); // execute the remaining command line on requested partitions if (yesflag) { - if (universe->iworld+1 >= ilo && universe->iworld+1 <= ihi) one(ptr); + if (universe->iworld+1 >= ilo && universe->iworld+1 <= ihi) one(cmd); } else { - if (universe->iworld+1 < ilo || universe->iworld+1 > ihi) one(ptr); + if (universe->iworld+1 < ilo || universe->iworld+1 > ihi) one(cmd); } } From 832574066399cd9e38c91b9d1e9f8dd05ec96bd2 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 11 Mar 2021 06:46:53 -0500 Subject: [PATCH 125/249] add test for partition command --- unittest/commands/test_simple_commands.cpp | 23 ++++++++++++++++++++++ 1 file changed, 23 insertions(+) diff --git a/unittest/commands/test_simple_commands.cpp b/unittest/commands/test_simple_commands.cpp index 4fce58c668..5fdc1e912b 100644 --- a/unittest/commands/test_simple_commands.cpp +++ b/unittest/commands/test_simple_commands.cpp @@ -192,6 +192,29 @@ TEST_F(SimpleCommandsTest, Newton) ASSERT_EQ(lmp->force->newton_bond, 1); } +TEST_F(SimpleCommandsTest, Partition) +{ + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("echo none"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + TEST_FAILURE(".*ERROR: Illegal partition command .*", + lmp->input->one("partition xxx 1 echo none");); + TEST_FAILURE(".*ERROR: Numeric index 2 is out of bounds.*", + lmp->input->one("partition yes 2 echo none");); + + ::testing::internal::CaptureStdout(); + lmp->input->one("partition yes 1 print 'test'"); + auto text = ::testing::internal::GetCapturedStdout(); + if (verbose) std::cout << text; + ASSERT_THAT(text, StrEq("test\n")); + + ::testing::internal::CaptureStdout(); + lmp->input->one("partition no 1 print 'test'"); + text = ::testing::internal::GetCapturedStdout(); + if (verbose) std::cout << text; + ASSERT_THAT(text, StrEq("")); +} + TEST_F(SimpleCommandsTest, Quit) { ::testing::internal::CaptureStdout(); From aed8608c7c008f5ae91e6c1a31803d5368df2e45 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Thu, 11 Mar 2021 11:59:49 -0500 Subject: [PATCH 126/249] Unify dump cfg/gz and cfg/zstd tests --- unittest/formats/CMakeLists.txt | 16 +-- unittest/formats/compressed_dump_test.h | 19 +-- .../formats/test_dump_atom_compressed.cpp | 23 ++- unittest/formats/test_dump_cfg_compressed.cpp | 132 +++++++++++++++++ unittest/formats/test_dump_cfg_gz.cpp | 133 ------------------ unittest/formats/test_dump_cfg_zstd.cpp | 133 ------------------ 6 files changed, 160 insertions(+), 296 deletions(-) create mode 100644 unittest/formats/test_dump_cfg_compressed.cpp delete mode 100644 unittest/formats/test_dump_cfg_gz.cpp delete mode 100644 unittest/formats/test_dump_cfg_zstd.cpp diff --git a/unittest/formats/CMakeLists.txt b/unittest/formats/CMakeLists.txt index 7b19bfde46..cd02aed6b0 100644 --- a/unittest/formats/CMakeLists.txt +++ b/unittest/formats/CMakeLists.txt @@ -52,11 +52,10 @@ if(PKG_COMPRESS) set_tests_properties(DumpCustomGZ PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR}") set_tests_properties(DumpCustomGZ PROPERTIES ENVIRONMENT "GZIP_BINARY=${GZIP_BINARY}") - add_executable(test_dump_cfg_gz test_dump_cfg_gz.cpp) - target_link_libraries(test_dump_cfg_gz PRIVATE lammps GTest::GMock GTest::GTest) - add_test(NAME DumpCfgGZ COMMAND test_dump_cfg_gz WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) - set_tests_properties(DumpCfgGZ PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR}") - set_tests_properties(DumpCfgGZ PROPERTIES ENVIRONMENT "GZIP_BINARY=${GZIP_BINARY}") + add_executable(test_dump_cfg_compressed test_dump_cfg_compressed.cpp) + target_link_libraries(test_dump_cfg_compressed PRIVATE lammps GTest::GMock GTest::GTest) + add_test(NAME DumpCfgGZ COMMAND test_dump_cfg_compressed gz WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) + set_tests_properties(DumpCfgGZ PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};COMPRESS_BINARY=${GZIP_BINARY}") add_executable(test_dump_xyz_gz test_dump_xyz_gz.cpp) target_link_libraries(test_dump_xyz_gz PRIVATE lammps GTest::GMock GTest::GTest) @@ -84,11 +83,8 @@ if(PKG_COMPRESS) set_tests_properties(DumpCustomZstd PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR}") set_tests_properties(DumpCustomZstd PROPERTIES ENVIRONMENT "ZSTD_BINARY=${ZSTD_BINARY}") - add_executable(test_dump_cfg_zstd test_dump_cfg_zstd.cpp) - target_link_libraries(test_dump_cfg_zstd PRIVATE lammps GTest::GMock GTest::GTest) - add_test(NAME DumpCfgZstd COMMAND test_dump_cfg_zstd WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) - set_tests_properties(DumpCfgZstd PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR}") - set_tests_properties(DumpCfgZstd PROPERTIES ENVIRONMENT "ZSTD_BINARY=${ZSTD_BINARY}") + add_test(NAME DumpCfgZstd COMMAND test_dump_cfg_compressed zstd WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) + set_tests_properties(DumpCfgZstd PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};COMPRESS_BINARY=${ZSTD_BINARY}") add_executable(test_dump_xyz_zstd test_dump_xyz_zstd.cpp) target_link_libraries(test_dump_xyz_zstd PRIVATE lammps GTest::GMock GTest::GTest) diff --git a/unittest/formats/compressed_dump_test.h b/unittest/formats/compressed_dump_test.h index 80b8550060..c731a3b1b9 100644 --- a/unittest/formats/compressed_dump_test.h +++ b/unittest/formats/compressed_dump_test.h @@ -64,25 +64,28 @@ public: } void generate_text_and_compressed_dump(std::string text_file, std::string compressed_file, - std::string dump_modify_options, int ntimesteps) + std::string dump_options, std::string dump_modify_options, int ntimesteps) { generate_text_and_compressed_dump(text_file, compressed_file, + dump_options, dump_options, dump_modify_options, dump_modify_options, ntimesteps); } void generate_text_and_compressed_dump(std::string text_file, std::string compressed_file, - std::string text_options, std::string compressed_options, int ntimesteps) + std::string text_options, std::string compressed_options, + std::string text_modify_options, std::string compressed_modify_options, + int ntimesteps) { if (!verbose) ::testing::internal::CaptureStdout(); - command(fmt::format("dump id0 all {} 1 {}", dump_style, text_file)); - command(fmt::format("dump id1 all {} 1 {}", compression_style, compressed_file)); + command(fmt::format("dump id0 all {} 1 {} {}", dump_style, text_file, text_options)); + command(fmt::format("dump id1 all {} 1 {} {}", compression_style, compressed_file, compressed_options)); - if (!text_options.empty()) { - command(fmt::format("dump_modify id0 {}", text_options)); + if (!text_modify_options.empty()) { + command(fmt::format("dump_modify id0 {}", text_modify_options)); } - if (!compressed_options.empty()) { - command(fmt::format("dump_modify id1 {}", compressed_options)); + if (!compressed_modify_options.empty()) { + command(fmt::format("dump_modify id1 {}", compressed_modify_options)); } command(fmt::format("run {}", ntimesteps)); diff --git a/unittest/formats/test_dump_atom_compressed.cpp b/unittest/formats/test_dump_atom_compressed.cpp index e33366801e..3360872f9e 100644 --- a/unittest/formats/test_dump_atom_compressed.cpp +++ b/unittest/formats/test_dump_atom_compressed.cpp @@ -40,7 +40,7 @@ TEST_F(DumpAtomCompressTest, compressed_run0) auto text_file = text_dump_filename("run0.melt"); auto compressed_file = compressed_dump_filename("run0.melt"); - generate_text_and_compressed_dump(text_file, compressed_file, "", 0); + generate_text_and_compressed_dump(text_file, compressed_file, "", "", 0); TearDown(); @@ -71,7 +71,7 @@ TEST_F(DumpAtomCompressTest, compressed_multi_file_run1) auto compressed_file_0 = compressed_dump_filename(base_name_0); auto compressed_file_1 = compressed_dump_filename(base_name_1); - generate_text_and_compressed_dump(text_file, compressed_file, "", 1); + generate_text_and_compressed_dump(text_file, compressed_file, "", "", 1); TearDown(); @@ -107,7 +107,7 @@ TEST_F(DumpAtomCompressTest, compressed_multi_file_with_pad_run1) auto compressed_file_0 = compressed_dump_filename(base_name_0); auto compressed_file_1 = compressed_dump_filename(base_name_1); - generate_text_and_compressed_dump(text_file, compressed_file, "pad 3", 1); + generate_text_and_compressed_dump(text_file, compressed_file, "", "pad 3", 1); TearDown(); @@ -151,7 +151,7 @@ TEST_F(DumpAtomCompressTest, compressed_multi_file_with_maxfiles_run1) auto compressed_file_1 = compressed_dump_filename(base_name_1); auto compressed_file_2 = compressed_dump_filename(base_name_2); - generate_text_and_compressed_dump(text_file, compressed_file, "maxfiles 2", 2); + generate_text_and_compressed_dump(text_file, compressed_file, "", "maxfiles 2", 2); TearDown(); @@ -188,8 +188,7 @@ TEST_F(DumpAtomCompressTest, compressed_with_units_run0) auto text_file = text_dump_filename(base_name); auto compressed_file = compressed_dump_filename(base_name); - generate_text_and_compressed_dump(text_file, compressed_file, "scale no units yes", - 0); + generate_text_and_compressed_dump(text_file, compressed_file, "", "scale no units yes", 0); TearDown(); @@ -213,7 +212,7 @@ TEST_F(DumpAtomCompressTest, compressed_with_time_run0) auto text_file = text_dump_filename(base_name); auto compressed_file = compressed_dump_filename(base_name); - generate_text_and_compressed_dump(text_file, compressed_file, "scale no time yes", 0); + generate_text_and_compressed_dump(text_file, compressed_file, "", "scale no time yes", 0); TearDown(); @@ -238,7 +237,7 @@ TEST_F(DumpAtomCompressTest, compressed_triclinic_run0) auto compressed_file = compressed_dump_filename(base_name); enable_triclinic(); - generate_text_and_compressed_dump(text_file, compressed_file, "", 0); + generate_text_and_compressed_dump(text_file, compressed_file, "", "", 0); TearDown(); @@ -263,7 +262,7 @@ TEST_F(DumpAtomCompressTest, compressed_triclinic_with_units_run0) auto compressed_file = compressed_dump_filename(base_name); enable_triclinic(); - generate_text_and_compressed_dump(text_file, compressed_file, "scale no units yes", 0); + generate_text_and_compressed_dump(text_file, compressed_file, "", "scale no units yes", 0); TearDown(); @@ -288,7 +287,7 @@ TEST_F(DumpAtomCompressTest, compressed_triclinic_with_time_run0) auto compressed_file = compressed_dump_filename(base_name); enable_triclinic(); - generate_text_and_compressed_dump(text_file, compressed_file, "scale no time yes", 0); + generate_text_and_compressed_dump(text_file, compressed_file, "", "scale no time yes", 0); TearDown(); @@ -313,7 +312,7 @@ TEST_F(DumpAtomCompressTest, compressed_triclinic_with_image_run0) auto compressed_file = compressed_dump_filename(base_name); enable_triclinic(); - generate_text_and_compressed_dump(text_file, compressed_file, "image yes", 0); + generate_text_and_compressed_dump(text_file, compressed_file, "", "image yes", 0); TearDown(); @@ -359,7 +358,7 @@ TEST_F(DumpAtomCompressTest, compressed_modify_clevel_run0) auto text_file = text_dump_filename(base_name); auto compressed_file = compressed_dump_filename(base_name); - generate_text_and_compressed_dump(text_file, compressed_file, "", "compression_level 3", 0); + generate_text_and_compressed_dump(text_file, compressed_file, "", "", "", "compression_level 3", 0); TearDown(); diff --git a/unittest/formats/test_dump_cfg_compressed.cpp b/unittest/formats/test_dump_cfg_compressed.cpp new file mode 100644 index 0000000000..d06eabe57b --- /dev/null +++ b/unittest/formats/test_dump_cfg_compressed.cpp @@ -0,0 +1,132 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://lammps.sandia.gov/, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include "../testing/utils.h" +#include "compressed_dump_test.h" +#include "fmt/format.h" +#include "utils.h" +#include "gmock/gmock.h" +#include "gtest/gtest.h" + +#include + + +using ::testing::Eq; + +class DumpCfgCompressTest : public CompressedDumpTest { +public: + DumpCfgCompressTest() : CompressedDumpTest("cfg") { + } +}; + +//------------------------------------------------------------------------------------------------- +// compressed files +//------------------------------------------------------------------------------------------------- + +TEST_F(DumpCfgCompressTest, compressed_run0) +{ + if (!COMPRESS_BINARY) GTEST_SKIP(); + + auto base_name = "run*.melt.cfg"; + auto text_files = text_dump_filename(base_name); + auto compressed_files = compressed_dump_filename(base_name); + + auto base_name_0 = "run0.melt.cfg"; + auto text_file_0 = text_dump_filename(base_name_0); + auto compressed_file_0 = compressed_dump_filename(base_name_0); + auto fields = "mass type xs ys zs id proc procp1 x y z ix iy iz vx vy vz fx fy fz"; + + generate_text_and_compressed_dump(text_files, compressed_files, fields, "", 0); + + TearDown(); + + ASSERT_FILE_EXISTS(text_file_0); + ASSERT_FILE_EXISTS(compressed_file_0); + + auto converted_file_0 = convert_compressed_to_text(compressed_file_0); + + ASSERT_FILE_EXISTS(converted_file_0); + ASSERT_FILE_EQUAL(text_file_0, converted_file_0); + delete_file(text_file_0); + delete_file(compressed_file_0); + delete_file(converted_file_0); +} + +TEST_F(DumpCfgCompressTest, compressed_unwrap_run0) +{ + if (!COMPRESS_BINARY) GTEST_SKIP(); + + auto base_name = "unwrap_run*.melt.cfg"; + auto text_files = text_dump_filename(base_name); + auto compressed_files = compressed_dump_filename(base_name); + + auto base_name_0 = "unwrap_run0.melt.cfg"; + auto text_file_0 = text_dump_filename(base_name_0); + auto compressed_file_0 = compressed_dump_filename(base_name_0); + auto fields = "mass type xsu ysu zsu id proc procp1 x y z ix iy iz vx vy vz fx fy fz"; + + generate_text_and_compressed_dump(text_files, compressed_files, fields, "", 0); + + TearDown(); + + ASSERT_FILE_EXISTS(text_file_0); + ASSERT_FILE_EXISTS(compressed_file_0); + + auto converted_file_0 = convert_compressed_to_text(compressed_file_0); + + ASSERT_FILE_EXISTS(converted_file_0); + ASSERT_FILE_EQUAL(text_file_0, converted_file_0); + delete_file(text_file_0); + delete_file(compressed_file_0); + delete_file(converted_file_0); +} + +int main(int argc, char **argv) +{ + MPI_Init(&argc, &argv); + ::testing::InitGoogleMock(&argc, argv); + + if (argc < 2) { + std::cerr << "usage: " << argv[0] << " (gz|zstd)\n\n" << std::endl; + return 1; + } + + if(strcmp(argv[1], "gz") == 0) { + COMPRESS_SUFFIX = "gz"; + COMPRESS_EXTENSION = "gz"; + } else if(strcmp(argv[1], "zstd") == 0) { + COMPRESS_SUFFIX = "zstd"; + COMPRESS_EXTENSION = "zst"; + } else { + std::cerr << "usage: " << argv[0] << " (gz|zstd)\n\n" << std::endl; + return 1; + } + + COMPRESS_BINARY = getenv("COMPRESS_BINARY"); + + // handle arguments passed via environment variable + if (const char *var = getenv("TEST_ARGS")) { + std::vector env = utils::split_words(var); + for (auto arg : env) { + if (arg == "-v") { + verbose = true; + } + } + } + + if ((argc > 1) && (strcmp(argv[1], "-v") == 0)) verbose = true; + + int rv = RUN_ALL_TESTS(); + MPI_Finalize(); + return rv; +} diff --git a/unittest/formats/test_dump_cfg_gz.cpp b/unittest/formats/test_dump_cfg_gz.cpp deleted file mode 100644 index ced307dc0a..0000000000 --- a/unittest/formats/test_dump_cfg_gz.cpp +++ /dev/null @@ -1,133 +0,0 @@ -/* ---------------------------------------------------------------------- - LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov - - Copyright (2003) Sandia Corporation. Under the terms of Contract - DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains - certain rights in this software. This software is distributed under - the GNU General Public License. - - See the README file in the top-level LAMMPS directory. -------------------------------------------------------------------------- */ - -#include "../testing/core.h" -#include "../testing/systems/melt.h" -#include "../testing/utils.h" -#include "fmt/format.h" -#include "utils.h" -#include "gmock/gmock.h" -#include "gtest/gtest.h" - -char *GZIP_BINARY = nullptr; - -using ::testing::Eq; - -class DumpCfgGZTest : public MeltTest { - std::string dump_style = "cfg"; - -public: - void generate_text_and_compressed_dump(std::string text_file, std::string compressed_file, - std::string compression_style, std::string fields, - std::string dump_modify_options, int ntimesteps) - { - if (!verbose) ::testing::internal::CaptureStdout(); - command(fmt::format("dump id0 all {} 1 {} {}", dump_style, text_file, fields)); - command(fmt::format("dump id1 all {} 1 {} {}", compression_style, compressed_file, fields)); - - if (!dump_modify_options.empty()) { - command(fmt::format("dump_modify id0 {}", dump_modify_options)); - command(fmt::format("dump_modify id1 {}", dump_modify_options)); - } - - command(fmt::format("run {}", ntimesteps)); - if (!verbose) ::testing::internal::GetCapturedStdout(); - } - - std::string convert_compressed_to_text(std::string compressed_file) - { - if (!verbose) ::testing::internal::CaptureStdout(); - std::string converted_file = compressed_file.substr(0, compressed_file.find_last_of('.')); - std::string cmdline = - fmt::format("{} -d -c {} > {}", GZIP_BINARY, compressed_file, converted_file); - system(cmdline.c_str()); - if (!verbose) ::testing::internal::GetCapturedStdout(); - return converted_file; - } -}; - -TEST_F(DumpCfgGZTest, compressed_run0) -{ - if (!GZIP_BINARY) GTEST_SKIP(); - - auto text_files = "dump_cfg_gz_text_run*.melt.cfg"; - auto compressed_files = "dump_cfg_gz_compressed_run*.melt.cfg.gz"; - auto text_file = "dump_cfg_gz_text_run0.melt.cfg"; - auto compressed_file = "dump_cfg_gz_compressed_run0.melt.cfg.gz"; - auto fields = "mass type xs ys zs id proc procp1 x y z ix iy iz vx vy vz fx fy fz"; - - generate_text_and_compressed_dump(text_files, compressed_files, "cfg/gz", fields, "", 0); - - TearDown(); - - ASSERT_FILE_EXISTS(text_file); - ASSERT_FILE_EXISTS(compressed_file); - - auto converted_file = convert_compressed_to_text(compressed_file); - - ASSERT_FILE_EXISTS(converted_file); - ASSERT_FILE_EQUAL(text_file, converted_file); - delete_file(text_file); - delete_file(compressed_file); - delete_file(converted_file); -} - -TEST_F(DumpCfgGZTest, compressed_unwrap_run0) -{ - if (!GZIP_BINARY) GTEST_SKIP(); - - auto text_files = "dump_cfg_unwrap_gz_text_run*.melt.cfg"; - auto compressed_files = "dump_cfg_unwrap_gz_compressed_run*.melt.cfg.gz"; - auto text_file = "dump_cfg_unwrap_gz_text_run0.melt.cfg"; - auto compressed_file = "dump_cfg_unwrap_gz_compressed_run0.melt.cfg.gz"; - auto fields = "mass type xsu ysu zsu id proc procp1 x y z ix iy iz vx vy vz fx fy fz"; - - generate_text_and_compressed_dump(text_files, compressed_files, "cfg/gz", fields, "", 0); - - TearDown(); - - ASSERT_FILE_EXISTS(text_file); - ASSERT_FILE_EXISTS(compressed_file); - - auto converted_file = convert_compressed_to_text(compressed_file); - - ASSERT_FILE_EXISTS(converted_file); - ASSERT_FILE_EQUAL(text_file, converted_file); - delete_file(text_file); - delete_file(compressed_file); - delete_file(converted_file); -} - -int main(int argc, char **argv) -{ - MPI_Init(&argc, &argv); - ::testing::InitGoogleMock(&argc, argv); - - // handle arguments passed via environment variable - if (const char *var = getenv("TEST_ARGS")) { - std::vector env = utils::split_words(var); - for (auto arg : env) { - if (arg == "-v") { - verbose = true; - } - } - } - - GZIP_BINARY = getenv("GZIP_BINARY"); - - if ((argc > 1) && (strcmp(argv[1], "-v") == 0)) verbose = true; - - int rv = RUN_ALL_TESTS(); - MPI_Finalize(); - return rv; -} diff --git a/unittest/formats/test_dump_cfg_zstd.cpp b/unittest/formats/test_dump_cfg_zstd.cpp deleted file mode 100644 index c13a3d5eaf..0000000000 --- a/unittest/formats/test_dump_cfg_zstd.cpp +++ /dev/null @@ -1,133 +0,0 @@ -/* ---------------------------------------------------------------------- - LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov - - Copyright (2003) Sandia Corporation. Under the terms of Contract - DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains - certain rights in this software. This software is distributed under - the GNU General Public License. - - See the README file in the top-level LAMMPS directory. -------------------------------------------------------------------------- */ - -#include "../testing/core.h" -#include "../testing/systems/melt.h" -#include "../testing/utils.h" -#include "fmt/format.h" -#include "utils.h" -#include "gmock/gmock.h" -#include "gtest/gtest.h" - -char *ZSTD_BINARY = nullptr; - -using ::testing::Eq; - -class DumpCfgZstdTest : public MeltTest { - std::string dump_style = "cfg"; - -public: - void generate_text_and_compressed_dump(std::string text_file, std::string compressed_file, - std::string compression_style, std::string fields, - std::string dump_modify_options, int ntimesteps) - { - if (!verbose) ::testing::internal::CaptureStdout(); - command(fmt::format("dump id0 all {} 1 {} {}", dump_style, text_file, fields)); - command(fmt::format("dump id1 all {} 1 {} {}", compression_style, compressed_file, fields)); - - if (!dump_modify_options.empty()) { - command(fmt::format("dump_modify id0 {}", dump_modify_options)); - command(fmt::format("dump_modify id1 {}", dump_modify_options)); - } - - command(fmt::format("run {}", ntimesteps)); - if (!verbose) ::testing::internal::GetCapturedStdout(); - } - - std::string convert_compressed_to_text(std::string compressed_file) - { - if (!verbose) ::testing::internal::CaptureStdout(); - std::string converted_file = compressed_file.substr(0, compressed_file.find_last_of('.')); - std::string cmdline = - fmt::format("{} -d -c {} > {}", ZSTD_BINARY, compressed_file, converted_file); - system(cmdline.c_str()); - if (!verbose) ::testing::internal::GetCapturedStdout(); - return converted_file; - } -}; - -TEST_F(DumpCfgZstdTest, compressed_run0) -{ - if (!ZSTD_BINARY) GTEST_SKIP(); - - auto text_files = "dump_cfg_zstd_text_run*.melt.cfg"; - auto compressed_files = "dump_cfg_zstd_compressed_run*.melt.cfg.zst"; - auto text_file = "dump_cfg_zstd_text_run0.melt.cfg"; - auto compressed_file = "dump_cfg_zstd_compressed_run0.melt.cfg.zst"; - auto fields = "mass type xs ys zs id proc procp1 x y z ix iy iz vx vy vz fx fy fz"; - - generate_text_and_compressed_dump(text_files, compressed_files, "cfg/zstd", fields, "", 0); - - TearDown(); - - ASSERT_FILE_EXISTS(text_file); - ASSERT_FILE_EXISTS(compressed_file); - - auto converted_file = convert_compressed_to_text(compressed_file); - - ASSERT_FILE_EXISTS(converted_file); - ASSERT_FILE_EQUAL(text_file, converted_file); - delete_file(text_file); - delete_file(compressed_file); - delete_file(converted_file); -} - -TEST_F(DumpCfgZstdTest, compressed_unwrap_run0) -{ - if (!ZSTD_BINARY) GTEST_SKIP(); - - auto text_files = "dump_cfg_unwrap_zstd_text_run*.melt.cfg"; - auto compressed_files = "dump_cfg_unwrap_zstd_compressed_run*.melt.cfg.zst"; - auto text_file = "dump_cfg_unwrap_zstd_text_run0.melt.cfg"; - auto compressed_file = "dump_cfg_unwrap_zstd_compressed_run0.melt.cfg.zst"; - auto fields = "mass type xsu ysu zsu id proc procp1 x y z ix iy iz vx vy vz fx fy fz"; - - generate_text_and_compressed_dump(text_files, compressed_files, "cfg/zstd", fields, "", 0); - - TearDown(); - - ASSERT_FILE_EXISTS(text_file); - ASSERT_FILE_EXISTS(compressed_file); - - auto converted_file = convert_compressed_to_text(compressed_file); - - ASSERT_FILE_EXISTS(converted_file); - ASSERT_FILE_EQUAL(text_file, converted_file); - delete_file(text_file); - delete_file(compressed_file); - delete_file(converted_file); -} - -int main(int argc, char **argv) -{ - MPI_Init(&argc, &argv); - ::testing::InitGoogleMock(&argc, argv); - - // handle arguments passed via environment variable - if (const char *var = getenv("TEST_ARGS")) { - std::vector env = utils::split_words(var); - for (auto arg : env) { - if (arg == "-v") { - verbose = true; - } - } - } - - ZSTD_BINARY = getenv("ZSTD_BINARY"); - - if ((argc > 1) && (strcmp(argv[1], "-v") == 0)) verbose = true; - - int rv = RUN_ALL_TESTS(); - MPI_Finalize(); - return rv; -} From 116ffd62dec936da768d31410c6db873fa3f354d Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Thu, 11 Mar 2021 12:11:23 -0500 Subject: [PATCH 127/249] Unify dump custom/gz and custom/zstd tests --- unittest/formats/CMakeLists.txt | 24 ++- .../formats/test_dump_custom_compressed.cpp | 122 ++++++++++++++ unittest/formats/test_dump_custom_gz.cpp | 154 ------------------ unittest/formats/test_dump_custom_zstd.cpp | 154 ------------------ 4 files changed, 133 insertions(+), 321 deletions(-) create mode 100644 unittest/formats/test_dump_custom_compressed.cpp delete mode 100644 unittest/formats/test_dump_custom_gz.cpp delete mode 100644 unittest/formats/test_dump_custom_zstd.cpp diff --git a/unittest/formats/CMakeLists.txt b/unittest/formats/CMakeLists.txt index cd02aed6b0..7932c037fa 100644 --- a/unittest/formats/CMakeLists.txt +++ b/unittest/formats/CMakeLists.txt @@ -43,17 +43,18 @@ if(PKG_COMPRESS) add_executable(test_dump_atom_compressed test_dump_atom_compressed.cpp) target_link_libraries(test_dump_atom_compressed PRIVATE lammps GTest::GMock GTest::GTest) - add_test(NAME DumpAtomGZ COMMAND test_dump_atom_compressed gz WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) - set_tests_properties(DumpAtomGZ PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};COMPRESS_BINARY=${GZIP_BINARY}") - - add_executable(test_dump_custom_gz test_dump_custom_gz.cpp) - target_link_libraries(test_dump_custom_gz PRIVATE lammps GTest::GMock GTest::GTest) - add_test(NAME DumpCustomGZ COMMAND test_dump_custom_gz WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) - set_tests_properties(DumpCustomGZ PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR}") - set_tests_properties(DumpCustomGZ PROPERTIES ENVIRONMENT "GZIP_BINARY=${GZIP_BINARY}") + add_executable(test_dump_custom_compressed test_dump_custom_compressed.cpp) + target_link_libraries(test_dump_custom_compressed PRIVATE lammps GTest::GMock GTest::GTest) add_executable(test_dump_cfg_compressed test_dump_cfg_compressed.cpp) target_link_libraries(test_dump_cfg_compressed PRIVATE lammps GTest::GMock GTest::GTest) + + add_test(NAME DumpAtomGZ COMMAND test_dump_atom_compressed gz WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) + set_tests_properties(DumpAtomGZ PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};COMPRESS_BINARY=${GZIP_BINARY}") + + add_test(NAME DumpCustomGZ COMMAND test_dump_custom_compressed gz WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) + set_tests_properties(DumpCustomGZ PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};COMPRESS_BINARY=${GZIP_BINARY}") + add_test(NAME DumpCfgGZ COMMAND test_dump_cfg_compressed gz WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) set_tests_properties(DumpCfgGZ PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};COMPRESS_BINARY=${GZIP_BINARY}") @@ -77,11 +78,8 @@ if(PKG_COMPRESS) add_test(NAME DumpAtomZstd COMMAND test_dump_atom_compressed zstd WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) set_tests_properties(DumpAtomZstd PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};COMPRESS_BINARY=${ZSTD_BINARY}") - add_executable(test_dump_custom_zstd test_dump_custom_zstd.cpp) - target_link_libraries(test_dump_custom_zstd PRIVATE lammps GTest::GMock GTest::GTest) - add_test(NAME DumpCustomZstd COMMAND test_dump_custom_zstd WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) - set_tests_properties(DumpCustomZstd PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR}") - set_tests_properties(DumpCustomZstd PROPERTIES ENVIRONMENT "ZSTD_BINARY=${ZSTD_BINARY}") + add_test(NAME DumpCustomZstd COMMAND test_dump_custom_compressed zstd WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) + set_tests_properties(DumpCustomZstd PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};COMPRESS_BINARY=${ZSTD_BINARY}") add_test(NAME DumpCfgZstd COMMAND test_dump_cfg_compressed zstd WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) set_tests_properties(DumpCfgZstd PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};COMPRESS_BINARY=${ZSTD_BINARY}") diff --git a/unittest/formats/test_dump_custom_compressed.cpp b/unittest/formats/test_dump_custom_compressed.cpp new file mode 100644 index 0000000000..0afad264fb --- /dev/null +++ b/unittest/formats/test_dump_custom_compressed.cpp @@ -0,0 +1,122 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://lammps.sandia.gov/, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include "../testing/utils.h" +#include "compressed_dump_test.h" +#include "fmt/format.h" +#include "utils.h" +#include "gmock/gmock.h" +#include "gtest/gtest.h" + +#include + + +using ::testing::Eq; + +class DumpCustomCompressTest : public CompressedDumpTest { +public: + DumpCustomCompressTest() : CompressedDumpTest("custom") { + } +}; + +TEST_F(DumpCustomCompressTest, compressed_run1) +{ + if (!COMPRESS_BINARY) GTEST_SKIP(); + + auto base_name = "custom_run1.melt"; + auto text_file = text_dump_filename(base_name); + auto compressed_file = compressed_dump_filename(base_name); + auto fields = "id type proc x y z ix iy iz xs ys zs xu yu zu xsu ysu zsu vx vy vz fx fy fz"; + + generate_text_and_compressed_dump(text_file, compressed_file, fields, "units yes", 1); + + TearDown(); + + ASSERT_FILE_EXISTS(text_file); + ASSERT_FILE_EXISTS(compressed_file); + + auto converted_file = convert_compressed_to_text(compressed_file); + + ASSERT_FILE_EXISTS(converted_file); + ASSERT_FILE_EQUAL(text_file, converted_file); + delete_file(text_file); + delete_file(compressed_file); + delete_file(converted_file); +} + +TEST_F(DumpCustomCompressTest, compressed_triclinic_run1) +{ + if (!COMPRESS_BINARY) GTEST_SKIP(); + + auto base_name = "custom_tri_run1.melt"; + auto text_file = text_dump_filename(base_name); + auto compressed_file = compressed_dump_filename(base_name); + auto fields = "id type proc x y z xs ys zs xsu ysu zsu vx vy vz fx fy fz"; + + enable_triclinic(); + + generate_text_and_compressed_dump(text_file, compressed_file, fields, "units yes", 1); + + TearDown(); + + ASSERT_FILE_EXISTS(text_file); + ASSERT_FILE_EXISTS(compressed_file); + + auto converted_file = convert_compressed_to_text(compressed_file); + + ASSERT_FILE_EXISTS(converted_file); + ASSERT_FILE_EQUAL(text_file, converted_file); + delete_file(text_file); + delete_file(compressed_file); + delete_file(converted_file); +} + +int main(int argc, char **argv) +{ + MPI_Init(&argc, &argv); + ::testing::InitGoogleMock(&argc, argv); + + if (argc < 2) { + std::cerr << "usage: " << argv[0] << " (gz|zstd)\n\n" << std::endl; + return 1; + } + + if(strcmp(argv[1], "gz") == 0) { + COMPRESS_SUFFIX = "gz"; + COMPRESS_EXTENSION = "gz"; + } else if(strcmp(argv[1], "zstd") == 0) { + COMPRESS_SUFFIX = "zstd"; + COMPRESS_EXTENSION = "zst"; + } else { + std::cerr << "usage: " << argv[0] << " (gz|zstd)\n\n" << std::endl; + return 1; + } + + COMPRESS_BINARY = getenv("COMPRESS_BINARY"); + + // handle arguments passed via environment variable + if (const char *var = getenv("TEST_ARGS")) { + std::vector env = utils::split_words(var); + for (auto arg : env) { + if (arg == "-v") { + verbose = true; + } + } + } + + if ((argc > 1) && (strcmp(argv[1], "-v") == 0)) verbose = true; + + int rv = RUN_ALL_TESTS(); + MPI_Finalize(); + return rv; +} diff --git a/unittest/formats/test_dump_custom_gz.cpp b/unittest/formats/test_dump_custom_gz.cpp deleted file mode 100644 index 67c9b535aa..0000000000 --- a/unittest/formats/test_dump_custom_gz.cpp +++ /dev/null @@ -1,154 +0,0 @@ -/* ---------------------------------------------------------------------- - LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov - - Copyright (2003) Sandia Corporation. Under the terms of Contract - DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains - certain rights in this software. This software is distributed under - the GNU General Public License. - - See the README file in the top-level LAMMPS directory. -------------------------------------------------------------------------- */ - -#include "../testing/core.h" -#include "../testing/systems/melt.h" -#include "../testing/utils.h" -#include "fmt/format.h" -#include "utils.h" -#include "gmock/gmock.h" -#include "gtest/gtest.h" - -using ::testing::Eq; - -char *GZIP_BINARY = nullptr; - -class DumpCustomGZTest : public MeltTest { - std::string dump_style = "custom"; - -public: - void enable_triclinic() - { - if (!verbose) ::testing::internal::CaptureStdout(); - command("change_box all triclinic"); - if (!verbose) ::testing::internal::GetCapturedStdout(); - } - - void generate_dump(std::string dump_file, std::string fields, std::string dump_modify_options, - int ntimesteps) - { - if (!verbose) ::testing::internal::CaptureStdout(); - command(fmt::format("dump id all {} 1 {} {}", dump_style, dump_file, fields)); - - if (!dump_modify_options.empty()) { - command(fmt::format("dump_modify id {}", dump_modify_options)); - } - - command(fmt::format("run {}", ntimesteps)); - if (!verbose) ::testing::internal::GetCapturedStdout(); - } - - void generate_text_and_compressed_dump(std::string text_file, std::string compressed_file, - std::string compression_style, std::string fields, - std::string dump_modify_options, int ntimesteps) - { - if (!verbose) ::testing::internal::CaptureStdout(); - command(fmt::format("dump id0 all {} 1 {} {}", dump_style, text_file, fields)); - command(fmt::format("dump id1 all {} 1 {} {}", compression_style, compressed_file, fields)); - - if (!dump_modify_options.empty()) { - command(fmt::format("dump_modify id0 {}", dump_modify_options)); - command(fmt::format("dump_modify id1 {}", dump_modify_options)); - } - - command(fmt::format("run {}", ntimesteps)); - if (!verbose) ::testing::internal::GetCapturedStdout(); - } - - std::string convert_compressed_to_text(std::string compressed_file) - { - if (!verbose) ::testing::internal::CaptureStdout(); - std::string converted_file = compressed_file.substr(0, compressed_file.find_last_of('.')); - std::string cmdline = - fmt::format("{} -d -c {} > {}", GZIP_BINARY, compressed_file, converted_file); - system(cmdline.c_str()); - if (!verbose) ::testing::internal::GetCapturedStdout(); - return converted_file; - } -}; - -TEST_F(DumpCustomGZTest, compressed_run1) -{ - if (!GZIP_BINARY) GTEST_SKIP(); - - auto text_file = "dump_custom_gz_text_run1.melt"; - auto compressed_file = "dump_custom_gz_compressed_run1.melt.gz"; - auto fields = "id type proc x y z ix iy iz xs ys zs xu yu zu xsu ysu zsu vx vy vz fx fy fz"; - - generate_text_and_compressed_dump(text_file, compressed_file, "custom/gz", fields, "units yes", - 1); - - TearDown(); - - ASSERT_FILE_EXISTS(text_file); - ASSERT_FILE_EXISTS(compressed_file); - - auto converted_file = convert_compressed_to_text(compressed_file); - - ASSERT_FILE_EXISTS(converted_file); - ASSERT_FILE_EQUAL(text_file, converted_file); - delete_file(text_file); - delete_file(compressed_file); - delete_file(converted_file); -} - -TEST_F(DumpCustomGZTest, compressed_triclinic_run1) -{ - if (!GZIP_BINARY) GTEST_SKIP(); - - auto text_file = "dump_custom_gz_tri_text_run1.melt"; - auto compressed_file = "dump_custom_gz_tri_compressed_run1.melt.gz"; - auto fields = "id type proc x y z xs ys zs xsu ysu zsu vx vy vz fx fy fz"; - - enable_triclinic(); - - generate_text_and_compressed_dump(text_file, compressed_file, "custom/gz", fields, "units yes", - 1); - - TearDown(); - - ASSERT_FILE_EXISTS(text_file); - ASSERT_FILE_EXISTS(compressed_file); - - auto converted_file = convert_compressed_to_text(compressed_file); - - ASSERT_FILE_EXISTS(converted_file); - ASSERT_FILE_EQUAL(text_file, converted_file); - delete_file(text_file); - delete_file(compressed_file); - delete_file(converted_file); -} - -int main(int argc, char **argv) -{ - MPI_Init(&argc, &argv); - ::testing::InitGoogleMock(&argc, argv); - - // handle arguments passed via environment variable - if (const char *var = getenv("TEST_ARGS")) { - std::vector env = utils::split_words(var); - for (auto arg : env) { - if (arg == "-v") { - verbose = true; - } - } - } - - GZIP_BINARY = getenv("GZIP_BINARY"); - - if ((argc > 1) && (strcmp(argv[1], "-v") == 0)) verbose = true; - - int rv = RUN_ALL_TESTS(); - MPI_Finalize(); - return rv; -} diff --git a/unittest/formats/test_dump_custom_zstd.cpp b/unittest/formats/test_dump_custom_zstd.cpp deleted file mode 100644 index 40328d5592..0000000000 --- a/unittest/formats/test_dump_custom_zstd.cpp +++ /dev/null @@ -1,154 +0,0 @@ -/* ---------------------------------------------------------------------- - LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov - - Copyright (2003) Sandia Corporation. Under the terms of Contract - DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains - certain rights in this software. This software is distributed under - the GNU General Public License. - - See the README file in the top-level LAMMPS directory. -------------------------------------------------------------------------- */ - -#include "../testing/core.h" -#include "../testing/systems/melt.h" -#include "../testing/utils.h" -#include "fmt/format.h" -#include "utils.h" -#include "gmock/gmock.h" -#include "gtest/gtest.h" - -using ::testing::Eq; - -char *ZSTD_BINARY = nullptr; - -class DumpCustomZstdTest : public MeltTest { - std::string dump_style = "custom"; - -public: - void enable_triclinic() - { - if (!verbose) ::testing::internal::CaptureStdout(); - command("change_box all triclinic"); - if (!verbose) ::testing::internal::GetCapturedStdout(); - } - - void generate_dump(std::string dump_file, std::string fields, std::string dump_modify_options, - int ntimesteps) - { - if (!verbose) ::testing::internal::CaptureStdout(); - command(fmt::format("dump id all {} 1 {} {}", dump_style, dump_file, fields)); - - if (!dump_modify_options.empty()) { - command(fmt::format("dump_modify id {}", dump_modify_options)); - } - - command(fmt::format("run {}", ntimesteps)); - if (!verbose) ::testing::internal::GetCapturedStdout(); - } - - void generate_text_and_compressed_dump(std::string text_file, std::string compressed_file, - std::string compression_style, std::string fields, - std::string dump_modify_options, int ntimesteps) - { - if (!verbose) ::testing::internal::CaptureStdout(); - command(fmt::format("dump id0 all {} 1 {} {}", dump_style, text_file, fields)); - command(fmt::format("dump id1 all {} 1 {} {}", compression_style, compressed_file, fields)); - - if (!dump_modify_options.empty()) { - command(fmt::format("dump_modify id0 {}", dump_modify_options)); - command(fmt::format("dump_modify id1 {}", dump_modify_options)); - } - - command(fmt::format("run {}", ntimesteps)); - if (!verbose) ::testing::internal::GetCapturedStdout(); - } - - std::string convert_compressed_to_text(std::string compressed_file) - { - if (!verbose) ::testing::internal::CaptureStdout(); - std::string converted_file = compressed_file.substr(0, compressed_file.find_last_of('.')); - std::string cmdline = - fmt::format("{} -d -c {} > {}", ZSTD_BINARY, compressed_file, converted_file); - system(cmdline.c_str()); - if (!verbose) ::testing::internal::GetCapturedStdout(); - return converted_file; - } -}; - -TEST_F(DumpCustomZstdTest, compressed_run1) -{ - if (!ZSTD_BINARY) GTEST_SKIP(); - - auto text_file = "dump_custom_zstd_text_run1.melt"; - auto compressed_file = "dump_custom_zstd_compressed_run1.melt.zst"; - auto fields = "id type proc x y z ix iy iz xs ys zs xu yu zu xsu ysu zsu vx vy vz fx fy fz"; - - generate_text_and_compressed_dump(text_file, compressed_file, "custom/zstd", fields, - "units yes", 1); - - TearDown(); - - ASSERT_FILE_EXISTS(text_file); - ASSERT_FILE_EXISTS(compressed_file); - - auto converted_file = convert_compressed_to_text(compressed_file); - - ASSERT_FILE_EXISTS(converted_file); - ASSERT_FILE_EQUAL(text_file, converted_file); - delete_file(text_file); - delete_file(compressed_file); - delete_file(converted_file); -} - -TEST_F(DumpCustomZstdTest, compressed_triclinic_run1) -{ - if (!ZSTD_BINARY) GTEST_SKIP(); - - auto text_file = "dump_custom_zstd_tri_text_run1.melt"; - auto compressed_file = "dump_custom_zstd_tri_compressed_run1.melt.zst"; - auto fields = "id type proc x y z xs ys zs xsu ysu zsu vx vy vz fx fy fz"; - - enable_triclinic(); - - generate_text_and_compressed_dump(text_file, compressed_file, "custom/zstd", fields, - "units yes", 1); - - TearDown(); - - ASSERT_FILE_EXISTS(text_file); - ASSERT_FILE_EXISTS(compressed_file); - - auto converted_file = convert_compressed_to_text(compressed_file); - - ASSERT_FILE_EXISTS(converted_file); - ASSERT_FILE_EQUAL(text_file, converted_file); - delete_file(text_file); - delete_file(compressed_file); - delete_file(converted_file); -} - -int main(int argc, char **argv) -{ - MPI_Init(&argc, &argv); - ::testing::InitGoogleMock(&argc, argv); - - // handle arguments passed via environment variable - if (const char *var = getenv("TEST_ARGS")) { - std::vector env = utils::split_words(var); - for (auto arg : env) { - if (arg == "-v") { - verbose = true; - } - } - } - - ZSTD_BINARY = getenv("ZSTD_BINARY"); - - if ((argc > 1) && (strcmp(argv[1], "-v") == 0)) verbose = true; - - int rv = RUN_ALL_TESTS(); - MPI_Finalize(); - return rv; -} From fca6d6bf8f6cda4226471bc0d9625a528a06bf4b Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Thu, 11 Mar 2021 12:20:25 -0500 Subject: [PATCH 128/249] Unify dump local/gz and local/zstd tests --- unittest/formats/CMakeLists.txt | 21 ++-- .../formats/test_dump_local_compressed.cpp | 102 ++++++++++++++++ unittest/formats/test_dump_local_gz.cpp | 111 ------------------ unittest/formats/test_dump_local_zstd.cpp | 111 ------------------ 4 files changed, 111 insertions(+), 234 deletions(-) create mode 100644 unittest/formats/test_dump_local_compressed.cpp delete mode 100644 unittest/formats/test_dump_local_gz.cpp delete mode 100644 unittest/formats/test_dump_local_zstd.cpp diff --git a/unittest/formats/CMakeLists.txt b/unittest/formats/CMakeLists.txt index 7932c037fa..731e387fc2 100644 --- a/unittest/formats/CMakeLists.txt +++ b/unittest/formats/CMakeLists.txt @@ -49,6 +49,9 @@ if(PKG_COMPRESS) add_executable(test_dump_cfg_compressed test_dump_cfg_compressed.cpp) target_link_libraries(test_dump_cfg_compressed PRIVATE lammps GTest::GMock GTest::GTest) + add_executable(test_dump_local_compressed test_dump_local_compressed.cpp) + target_link_libraries(test_dump_local_compressed PRIVATE lammps GTest::GMock GTest::GTest) + add_test(NAME DumpAtomGZ COMMAND test_dump_atom_compressed gz WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) set_tests_properties(DumpAtomGZ PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};COMPRESS_BINARY=${GZIP_BINARY}") @@ -58,18 +61,15 @@ if(PKG_COMPRESS) add_test(NAME DumpCfgGZ COMMAND test_dump_cfg_compressed gz WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) set_tests_properties(DumpCfgGZ PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};COMPRESS_BINARY=${GZIP_BINARY}") + add_test(NAME DumpLocalGZ COMMAND test_dump_local_compressed gz WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) + set_tests_properties(DumpLocalGZ PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};COMPRESS_BINARY=${GZIP_BINARY}") + add_executable(test_dump_xyz_gz test_dump_xyz_gz.cpp) target_link_libraries(test_dump_xyz_gz PRIVATE lammps GTest::GMock GTest::GTest) add_test(NAME DumpXYZGZ COMMAND test_dump_xyz_gz WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) set_tests_properties(DumpXYZGZ PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR}") set_tests_properties(DumpXYZGZ PROPERTIES ENVIRONMENT "GZIP_BINARY=${GZIP_BINARY}") - add_executable(test_dump_local_gz test_dump_local_gz.cpp) - target_link_libraries(test_dump_local_gz PRIVATE lammps GTest::GMock GTest::GTest) - add_test(NAME DumpLocalGZ COMMAND test_dump_local_gz WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) - set_tests_properties(DumpLocalGZ PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR}") - set_tests_properties(DumpLocalGZ PROPERTIES ENVIRONMENT "GZIP_BINARY=${GZIP_BINARY}") - find_package(PkgConfig REQUIRED) pkg_check_modules(Zstd IMPORTED_TARGET libzstd>=1.4) find_program(ZSTD_BINARY NAMES zstd) @@ -84,17 +84,14 @@ if(PKG_COMPRESS) add_test(NAME DumpCfgZstd COMMAND test_dump_cfg_compressed zstd WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) set_tests_properties(DumpCfgZstd PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};COMPRESS_BINARY=${ZSTD_BINARY}") + add_test(NAME DumpLocalZstd COMMAND test_dump_local_compressed zstd WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) + set_tests_properties(DumpLocalZstd PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};COMPRESS_BINARY=${ZSTD_BINARY}") + add_executable(test_dump_xyz_zstd test_dump_xyz_zstd.cpp) target_link_libraries(test_dump_xyz_zstd PRIVATE lammps GTest::GMock GTest::GTest) add_test(NAME DumpXYZZstd COMMAND test_dump_xyz_zstd WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) set_tests_properties(DumpXYZZstd PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR}") set_tests_properties(DumpXYZZstd PROPERTIES ENVIRONMENT "ZSTD_BINARY=${ZSTD_BINARY}") - - add_executable(test_dump_local_zstd test_dump_local_zstd.cpp) - target_link_libraries(test_dump_local_zstd PRIVATE lammps GTest::GMock GTest::GTest) - add_test(NAME DumpLocalZstd COMMAND test_dump_local_zstd WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) - set_tests_properties(DumpLocalZstd PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR}") - set_tests_properties(DumpLocalZstd PROPERTIES ENVIRONMENT "ZSTD_BINARY=${ZSTD_BINARY}") endif() endif() diff --git a/unittest/formats/test_dump_local_compressed.cpp b/unittest/formats/test_dump_local_compressed.cpp new file mode 100644 index 0000000000..048053fb9a --- /dev/null +++ b/unittest/formats/test_dump_local_compressed.cpp @@ -0,0 +1,102 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://lammps.sandia.gov/, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include "../testing/utils.h" +#include "compressed_dump_test.h" +#include "fmt/format.h" +#include "utils.h" +#include "gmock/gmock.h" +#include "gtest/gtest.h" + +#include + + +using ::testing::Eq; + +class DumpLocalCompressTest : public CompressedDumpTest { +public: + DumpLocalCompressTest() : CompressedDumpTest("local") { + } +}; + +TEST_F(DumpLocalCompressTest, compressed_run0) +{ + if (!COMPRESS_BINARY) GTEST_SKIP(); + + if (!verbose) ::testing::internal::CaptureStdout(); + command("compute comp all pair/local dist eng"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + + auto base_name = "run*.melt.local"; + auto base_name_0 = "run0.melt.local"; + auto text_files = text_dump_filename(base_name); + auto compressed_files = compressed_dump_filename(base_name); + auto text_file_0 = text_dump_filename(base_name_0); + auto compressed_file_0 = compressed_dump_filename(base_name_0); + auto fields = "index c_comp[1]"; + + generate_text_and_compressed_dump(text_files, compressed_files, fields, "", 0); + + TearDown(); + + ASSERT_FILE_EXISTS(text_file_0); + ASSERT_FILE_EXISTS(compressed_file_0); + + auto converted_file_0 = convert_compressed_to_text(compressed_file_0); + + ASSERT_FILE_EXISTS(converted_file_0); + ASSERT_FILE_EQUAL(text_file_0, converted_file_0); + delete_file(text_file_0); + delete_file(compressed_file_0); + delete_file(converted_file_0); +} + +int main(int argc, char **argv) +{ + MPI_Init(&argc, &argv); + ::testing::InitGoogleMock(&argc, argv); + + if (argc < 2) { + std::cerr << "usage: " << argv[0] << " (gz|zstd)\n\n" << std::endl; + return 1; + } + + if(strcmp(argv[1], "gz") == 0) { + COMPRESS_SUFFIX = "gz"; + COMPRESS_EXTENSION = "gz"; + } else if(strcmp(argv[1], "zstd") == 0) { + COMPRESS_SUFFIX = "zstd"; + COMPRESS_EXTENSION = "zst"; + } else { + std::cerr << "usage: " << argv[0] << " (gz|zstd)\n\n" << std::endl; + return 1; + } + + COMPRESS_BINARY = getenv("COMPRESS_BINARY"); + + // handle arguments passed via environment variable + if (const char *var = getenv("TEST_ARGS")) { + std::vector env = utils::split_words(var); + for (auto arg : env) { + if (arg == "-v") { + verbose = true; + } + } + } + + if ((argc > 1) && (strcmp(argv[1], "-v") == 0)) verbose = true; + + int rv = RUN_ALL_TESTS(); + MPI_Finalize(); + return rv; +} diff --git a/unittest/formats/test_dump_local_gz.cpp b/unittest/formats/test_dump_local_gz.cpp deleted file mode 100644 index 6ae25ae33d..0000000000 --- a/unittest/formats/test_dump_local_gz.cpp +++ /dev/null @@ -1,111 +0,0 @@ -/* ---------------------------------------------------------------------- - LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov - - Copyright (2003) Sandia Corporation. Under the terms of Contract - DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains - certain rights in this software. This software is distributed under - the GNU General Public License. - - See the README file in the top-level LAMMPS directory. -------------------------------------------------------------------------- */ - -#include "../testing/core.h" -#include "../testing/systems/melt.h" -#include "../testing/utils.h" -#include "fmt/format.h" -#include "utils.h" -#include "gmock/gmock.h" -#include "gtest/gtest.h" - -char *GZIP_BINARY = nullptr; - -using ::testing::Eq; - -class DumpLocalGZTest : public MeltTest { - std::string dump_style = "local"; - -public: - void generate_text_and_compressed_dump(std::string text_file, std::string compressed_file, - std::string compression_style, std::string fields, - std::string dump_modify_options, int ntimesteps) - { - if (!verbose) ::testing::internal::CaptureStdout(); - command(fmt::format("dump id0 all {} 1 {} {}", dump_style, text_file, fields)); - command(fmt::format("dump id1 all {} 1 {} {}", compression_style, compressed_file, fields)); - - if (!dump_modify_options.empty()) { - command(fmt::format("dump_modify id0 {}", dump_modify_options)); - command(fmt::format("dump_modify id1 {}", dump_modify_options)); - } - - command(fmt::format("run {}", ntimesteps)); - if (!verbose) ::testing::internal::GetCapturedStdout(); - } - - std::string convert_compressed_to_text(std::string compressed_file) - { - if (!verbose) ::testing::internal::CaptureStdout(); - std::string converted_file = compressed_file.substr(0, compressed_file.find_last_of('.')); - std::string cmdline = - fmt::format("{} -d -c {} > {}", GZIP_BINARY, compressed_file, converted_file); - system(cmdline.c_str()); - if (!verbose) ::testing::internal::GetCapturedStdout(); - return converted_file; - } -}; - -TEST_F(DumpLocalGZTest, compressed_run0) -{ - if (!GZIP_BINARY) GTEST_SKIP(); - - if (!verbose) ::testing::internal::CaptureStdout(); - command("compute comp all pair/local dist eng"); - if (!verbose) ::testing::internal::GetCapturedStdout(); - - auto text_files = "dump_local_gz_text_run*.melt.local"; - auto compressed_files = "dump_local_gz_compressed_run*.melt.local.gz"; - auto text_file = "dump_local_gz_text_run0.melt.local"; - auto compressed_file = "dump_local_gz_compressed_run0.melt.local.gz"; - auto fields = "index c_comp[1]"; - - generate_text_and_compressed_dump(text_files, compressed_files, "local/gz", fields, "", 0); - - TearDown(); - - ASSERT_FILE_EXISTS(text_file); - ASSERT_FILE_EXISTS(compressed_file); - - auto converted_file = convert_compressed_to_text(compressed_file); - - ASSERT_FILE_EXISTS(converted_file); - ASSERT_FILE_EQUAL(text_file, converted_file); - delete_file(text_file); - delete_file(compressed_file); - delete_file(converted_file); -} - -int main(int argc, char **argv) -{ - MPI_Init(&argc, &argv); - ::testing::InitGoogleMock(&argc, argv); - - // handle arguments passed via environment variable - if (const char *var = getenv("TEST_ARGS")) { - std::vector env = utils::split_words(var); - for (auto arg : env) { - if (arg == "-v") { - verbose = true; - } - } - } - - GZIP_BINARY = getenv("GZIP_BINARY"); - - if ((argc > 1) && (strcmp(argv[1], "-v") == 0)) verbose = true; - - int rv = RUN_ALL_TESTS(); - MPI_Finalize(); - return rv; -} diff --git a/unittest/formats/test_dump_local_zstd.cpp b/unittest/formats/test_dump_local_zstd.cpp deleted file mode 100644 index 4a15baf4ca..0000000000 --- a/unittest/formats/test_dump_local_zstd.cpp +++ /dev/null @@ -1,111 +0,0 @@ -/* ---------------------------------------------------------------------- - LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov - - Copyright (2003) Sandia Corporation. Under the terms of Contract - DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains - certain rights in this software. This software is distributed under - the GNU General Public License. - - See the README file in the top-level LAMMPS directory. -------------------------------------------------------------------------- */ - -#include "../testing/core.h" -#include "../testing/systems/melt.h" -#include "../testing/utils.h" -#include "fmt/format.h" -#include "utils.h" -#include "gmock/gmock.h" -#include "gtest/gtest.h" - -char *ZSTD_BINARY = nullptr; - -using ::testing::Eq; - -class DumpLocalGZTest : public MeltTest { - std::string dump_style = "local"; - -public: - void generate_text_and_compressed_dump(std::string text_file, std::string compressed_file, - std::string compression_style, std::string fields, - std::string dump_modify_options, int ntimesteps) - { - if (!verbose) ::testing::internal::CaptureStdout(); - command(fmt::format("dump id0 all {} 1 {} {}", dump_style, text_file, fields)); - command(fmt::format("dump id1 all {} 1 {} {}", compression_style, compressed_file, fields)); - - if (!dump_modify_options.empty()) { - command(fmt::format("dump_modify id0 {}", dump_modify_options)); - command(fmt::format("dump_modify id1 {}", dump_modify_options)); - } - - command(fmt::format("run {}", ntimesteps)); - if (!verbose) ::testing::internal::GetCapturedStdout(); - } - - std::string convert_compressed_to_text(std::string compressed_file) - { - if (!verbose) ::testing::internal::CaptureStdout(); - std::string converted_file = compressed_file.substr(0, compressed_file.find_last_of('.')); - std::string cmdline = - fmt::format("{} -d -c {} > {}", ZSTD_BINARY, compressed_file, converted_file); - system(cmdline.c_str()); - if (!verbose) ::testing::internal::GetCapturedStdout(); - return converted_file; - } -}; - -TEST_F(DumpLocalGZTest, compressed_run0) -{ - if (!ZSTD_BINARY) GTEST_SKIP(); - - if (!verbose) ::testing::internal::CaptureStdout(); - command("compute comp all pair/local dist eng"); - if (!verbose) ::testing::internal::GetCapturedStdout(); - - auto text_files = "dump_local_zstd_text_run*.melt.local"; - auto compressed_files = "dump_local_zstd_compressed_run*.melt.local.zst"; - auto text_file = "dump_local_zstd_text_run0.melt.local"; - auto compressed_file = "dump_local_zstd_compressed_run0.melt.local.zst"; - auto fields = "index c_comp[1]"; - - generate_text_and_compressed_dump(text_files, compressed_files, "local/zstd", fields, "", 0); - - TearDown(); - - ASSERT_FILE_EXISTS(text_file); - ASSERT_FILE_EXISTS(compressed_file); - - auto converted_file = convert_compressed_to_text(compressed_file); - - ASSERT_FILE_EXISTS(converted_file); - ASSERT_FILE_EQUAL(text_file, converted_file); - delete_file(text_file); - delete_file(compressed_file); - delete_file(converted_file); -} - -int main(int argc, char **argv) -{ - MPI_Init(&argc, &argv); - ::testing::InitGoogleMock(&argc, argv); - - // handle arguments passed via environment variable - if (const char *var = getenv("TEST_ARGS")) { - std::vector env = utils::split_words(var); - for (auto arg : env) { - if (arg == "-v") { - verbose = true; - } - } - } - - ZSTD_BINARY = getenv("ZSTD_BINARY"); - - if ((argc > 1) && (strcmp(argv[1], "-v") == 0)) verbose = true; - - int rv = RUN_ALL_TESTS(); - MPI_Finalize(); - return rv; -} From 3ebc7823b0b52615d89408256c3b5ae4d100b557 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Thu, 11 Mar 2021 12:28:56 -0500 Subject: [PATCH 129/249] Unify dump xyz/gz and xyz/zstd tests --- unittest/formats/CMakeLists.txt | 17 ++- unittest/formats/test_dump_xyz_compressed.cpp | 97 ++++++++++++++++ unittest/formats/test_dump_xyz_gz.cpp | 106 ------------------ unittest/formats/test_dump_xyz_zstd.cpp | 106 ------------------ 4 files changed, 104 insertions(+), 222 deletions(-) create mode 100644 unittest/formats/test_dump_xyz_compressed.cpp delete mode 100644 unittest/formats/test_dump_xyz_gz.cpp delete mode 100644 unittest/formats/test_dump_xyz_zstd.cpp diff --git a/unittest/formats/CMakeLists.txt b/unittest/formats/CMakeLists.txt index 731e387fc2..63c7759005 100644 --- a/unittest/formats/CMakeLists.txt +++ b/unittest/formats/CMakeLists.txt @@ -52,6 +52,9 @@ if(PKG_COMPRESS) add_executable(test_dump_local_compressed test_dump_local_compressed.cpp) target_link_libraries(test_dump_local_compressed PRIVATE lammps GTest::GMock GTest::GTest) + add_executable(test_dump_xyz_compressed test_dump_xyz_compressed.cpp) + target_link_libraries(test_dump_xyz_compressed PRIVATE lammps GTest::GMock GTest::GTest) + add_test(NAME DumpAtomGZ COMMAND test_dump_atom_compressed gz WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) set_tests_properties(DumpAtomGZ PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};COMPRESS_BINARY=${GZIP_BINARY}") @@ -64,11 +67,8 @@ if(PKG_COMPRESS) add_test(NAME DumpLocalGZ COMMAND test_dump_local_compressed gz WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) set_tests_properties(DumpLocalGZ PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};COMPRESS_BINARY=${GZIP_BINARY}") - add_executable(test_dump_xyz_gz test_dump_xyz_gz.cpp) - target_link_libraries(test_dump_xyz_gz PRIVATE lammps GTest::GMock GTest::GTest) - add_test(NAME DumpXYZGZ COMMAND test_dump_xyz_gz WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) - set_tests_properties(DumpXYZGZ PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR}") - set_tests_properties(DumpXYZGZ PROPERTIES ENVIRONMENT "GZIP_BINARY=${GZIP_BINARY}") + add_test(NAME DumpXYZGZ COMMAND test_dump_xyz_compressed gz WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) + set_tests_properties(DumpXYZGZ PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};COMPRESS_BINARY=${GZIP_BINARY}") find_package(PkgConfig REQUIRED) pkg_check_modules(Zstd IMPORTED_TARGET libzstd>=1.4) @@ -87,11 +87,8 @@ if(PKG_COMPRESS) add_test(NAME DumpLocalZstd COMMAND test_dump_local_compressed zstd WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) set_tests_properties(DumpLocalZstd PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};COMPRESS_BINARY=${ZSTD_BINARY}") - add_executable(test_dump_xyz_zstd test_dump_xyz_zstd.cpp) - target_link_libraries(test_dump_xyz_zstd PRIVATE lammps GTest::GMock GTest::GTest) - add_test(NAME DumpXYZZstd COMMAND test_dump_xyz_zstd WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) - set_tests_properties(DumpXYZZstd PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR}") - set_tests_properties(DumpXYZZstd PROPERTIES ENVIRONMENT "ZSTD_BINARY=${ZSTD_BINARY}") + add_test(NAME DumpXYZZstd COMMAND test_dump_xyz_compressed zstd WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) + set_tests_properties(DumpXYZZstd PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};COMPRESS_BINARY=${ZSTD_BINARY}") endif() endif() diff --git a/unittest/formats/test_dump_xyz_compressed.cpp b/unittest/formats/test_dump_xyz_compressed.cpp new file mode 100644 index 0000000000..8f82ccebe2 --- /dev/null +++ b/unittest/formats/test_dump_xyz_compressed.cpp @@ -0,0 +1,97 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://lammps.sandia.gov/, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include "../testing/utils.h" +#include "compressed_dump_test.h" +#include "fmt/format.h" +#include "utils.h" +#include "gmock/gmock.h" +#include "gtest/gtest.h" + +#include + + +using ::testing::Eq; + +class DumpXYZCompressTest : public CompressedDumpTest { +public: + DumpXYZCompressTest() : CompressedDumpTest("xyz") { + } +}; + +TEST_F(DumpXYZCompressTest, compressed_run0) +{ + if (!COMPRESS_BINARY) GTEST_SKIP(); + + auto base_name = "run*.melt.xyz"; + auto base_name_0 = "run0.melt.xyz"; + auto text_files = text_dump_filename(base_name); + auto compressed_files = compressed_dump_filename(base_name); + auto text_file_0 = text_dump_filename(base_name_0); + auto compressed_file_0 = compressed_dump_filename(base_name_0); + + generate_text_and_compressed_dump(text_files, compressed_files, "", "", 0); + + TearDown(); + + ASSERT_FILE_EXISTS(text_file_0); + ASSERT_FILE_EXISTS(compressed_file_0); + + auto converted_file_0 = convert_compressed_to_text(compressed_file_0); + + ASSERT_FILE_EXISTS(converted_file_0); + ASSERT_FILE_EQUAL(text_file_0, converted_file_0); + delete_file(text_file_0); + delete_file(compressed_file_0); + delete_file(converted_file_0); +} + +int main(int argc, char **argv) +{ + MPI_Init(&argc, &argv); + ::testing::InitGoogleMock(&argc, argv); + + if (argc < 2) { + std::cerr << "usage: " << argv[0] << " (gz|zstd)\n\n" << std::endl; + return 1; + } + + if(strcmp(argv[1], "gz") == 0) { + COMPRESS_SUFFIX = "gz"; + COMPRESS_EXTENSION = "gz"; + } else if(strcmp(argv[1], "zstd") == 0) { + COMPRESS_SUFFIX = "zstd"; + COMPRESS_EXTENSION = "zst"; + } else { + std::cerr << "usage: " << argv[0] << " (gz|zstd)\n\n" << std::endl; + return 1; + } + + COMPRESS_BINARY = getenv("COMPRESS_BINARY"); + + // handle arguments passed via environment variable + if (const char *var = getenv("TEST_ARGS")) { + std::vector env = utils::split_words(var); + for (auto arg : env) { + if (arg == "-v") { + verbose = true; + } + } + } + + if ((argc > 1) && (strcmp(argv[1], "-v") == 0)) verbose = true; + + int rv = RUN_ALL_TESTS(); + MPI_Finalize(); + return rv; +} diff --git a/unittest/formats/test_dump_xyz_gz.cpp b/unittest/formats/test_dump_xyz_gz.cpp deleted file mode 100644 index aef54b4820..0000000000 --- a/unittest/formats/test_dump_xyz_gz.cpp +++ /dev/null @@ -1,106 +0,0 @@ -/* ---------------------------------------------------------------------- - LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov - - Copyright (2003) Sandia Corporation. Under the terms of Contract - DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains - certain rights in this software. This software is distributed under - the GNU General Public License. - - See the README file in the top-level LAMMPS directory. -------------------------------------------------------------------------- */ - -#include "../testing/core.h" -#include "../testing/systems/melt.h" -#include "../testing/utils.h" -#include "fmt/format.h" -#include "utils.h" -#include "gmock/gmock.h" -#include "gtest/gtest.h" - -char *GZIP_BINARY = nullptr; - -using ::testing::Eq; - -class DumpXYZGZTest : public MeltTest { - std::string dump_style = "xyz"; - -public: - void generate_text_and_compressed_dump(std::string text_file, std::string compressed_file, - std::string compression_style, - std::string dump_modify_options, int ntimesteps) - { - if (!verbose) ::testing::internal::CaptureStdout(); - command(fmt::format("dump id0 all {} 1 {}", dump_style, text_file)); - command(fmt::format("dump id1 all {} 1 {}", compression_style, compressed_file)); - - if (!dump_modify_options.empty()) { - command(fmt::format("dump_modify id0 {}", dump_modify_options)); - command(fmt::format("dump_modify id1 {}", dump_modify_options)); - } - - command(fmt::format("run {}", ntimesteps)); - if (!verbose) ::testing::internal::GetCapturedStdout(); - } - - std::string convert_compressed_to_text(std::string compressed_file) - { - if (!verbose) ::testing::internal::CaptureStdout(); - std::string converted_file = compressed_file.substr(0, compressed_file.find_last_of('.')); - std::string cmdline = - fmt::format("{} -d -c {} > {}", GZIP_BINARY, compressed_file, converted_file); - system(cmdline.c_str()); - if (!verbose) ::testing::internal::GetCapturedStdout(); - return converted_file; - } -}; - -TEST_F(DumpXYZGZTest, compressed_run0) -{ - if (!GZIP_BINARY) GTEST_SKIP(); - - auto text_files = "dump_xyz_gz_text_run*.melt.xyz"; - auto compressed_files = "dump_xyz_gz_compressed_run*.melt.xyz.gz"; - auto text_file = "dump_xyz_gz_text_run0.melt.xyz"; - auto compressed_file = "dump_xyz_gz_compressed_run0.melt.xyz.gz"; - - generate_text_and_compressed_dump(text_files, compressed_files, "xyz/gz", "", 0); - - TearDown(); - - ASSERT_FILE_EXISTS(text_file); - ASSERT_FILE_EXISTS(compressed_file); - - auto converted_file = convert_compressed_to_text(compressed_file); - - ASSERT_FILE_EXISTS(converted_file); - ASSERT_FILE_EQUAL(text_file, converted_file); - delete_file(text_file); - delete_file(compressed_file); - delete_file(converted_file); -} - -int main(int argc, char **argv) -{ - MPI_Init(&argc, &argv); - ::testing::InitGoogleMock(&argc, argv); - - // handle arguments passed via environment variable - if (const char *var = getenv("TEST_ARGS")) { - std::vector env = utils::split_words(var); - for (auto arg : env) { - if (arg == "-v") { - verbose = true; - } - } - } - - GZIP_BINARY = getenv("GZIP_BINARY"); - - if ((argc > 1) && (strcmp(argv[1], "-v") == 0)) verbose = true; - - int rv = RUN_ALL_TESTS(); - MPI_Finalize(); - return rv; -} diff --git a/unittest/formats/test_dump_xyz_zstd.cpp b/unittest/formats/test_dump_xyz_zstd.cpp deleted file mode 100644 index ce0b4ed143..0000000000 --- a/unittest/formats/test_dump_xyz_zstd.cpp +++ /dev/null @@ -1,106 +0,0 @@ -/* ---------------------------------------------------------------------- - LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - https://lammps.sandia.gov/, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov - - Copyright (2003) Sandia Corporation. Under the terms of Contract - DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains - certain rights in this software. This software is distributed under - the GNU General Public License. - - See the README file in the top-level LAMMPS directory. -------------------------------------------------------------------------- */ - -#include "../testing/core.h" -#include "../testing/systems/melt.h" -#include "../testing/utils.h" -#include "fmt/format.h" -#include "utils.h" -#include "gmock/gmock.h" -#include "gtest/gtest.h" - -char *ZSTD_BINARY = nullptr; - -using ::testing::Eq; - -class DumpXYZGZTest : public MeltTest { - std::string dump_style = "xyz"; - -public: - void generate_text_and_compressed_dump(std::string text_file, std::string compressed_file, - std::string compression_style, - std::string dump_modify_options, int ntimesteps) - { - if (!verbose) ::testing::internal::CaptureStdout(); - command(fmt::format("dump id0 all {} 1 {}", dump_style, text_file)); - command(fmt::format("dump id1 all {} 1 {}", compression_style, compressed_file)); - - if (!dump_modify_options.empty()) { - command(fmt::format("dump_modify id0 {}", dump_modify_options)); - command(fmt::format("dump_modify id1 {}", dump_modify_options)); - } - - command(fmt::format("run {}", ntimesteps)); - if (!verbose) ::testing::internal::GetCapturedStdout(); - } - - std::string convert_compressed_to_text(std::string compressed_file) - { - if (!verbose) ::testing::internal::CaptureStdout(); - std::string converted_file = compressed_file.substr(0, compressed_file.find_last_of('.')); - std::string cmdline = - fmt::format("{} -d -c {} > {}", ZSTD_BINARY, compressed_file, converted_file); - system(cmdline.c_str()); - if (!verbose) ::testing::internal::GetCapturedStdout(); - return converted_file; - } -}; - -TEST_F(DumpXYZGZTest, compressed_run0) -{ - if (!ZSTD_BINARY) GTEST_SKIP(); - - auto text_files = "dump_xyz_zstd_text_run*.melt.xyz"; - auto compressed_files = "dump_xyz_zstd_compressed_run*.melt.xyz.zst"; - auto text_file = "dump_xyz_zstd_text_run0.melt.xyz"; - auto compressed_file = "dump_xyz_zstd_compressed_run0.melt.xyz.zst"; - - generate_text_and_compressed_dump(text_files, compressed_files, "xyz/zstd", "", 0); - - TearDown(); - - ASSERT_FILE_EXISTS(text_file); - ASSERT_FILE_EXISTS(compressed_file); - - auto converted_file = convert_compressed_to_text(compressed_file); - - ASSERT_FILE_EXISTS(converted_file); - ASSERT_FILE_EQUAL(text_file, converted_file); - delete_file(text_file); - delete_file(compressed_file); - delete_file(converted_file); -} - -int main(int argc, char **argv) -{ - MPI_Init(&argc, &argv); - ::testing::InitGoogleMock(&argc, argv); - - // handle arguments passed via environment variable - if (const char *var = getenv("TEST_ARGS")) { - std::vector env = utils::split_words(var); - for (auto arg : env) { - if (arg == "-v") { - verbose = true; - } - } - } - - ZSTD_BINARY = getenv("ZSTD_BINARY"); - - if ((argc > 1) && (strcmp(argv[1], "-v") == 0)) verbose = true; - - int rv = RUN_ALL_TESTS(); - MPI_Finalize(); - return rv; -} From c5cb294506c478ea0f01c431a162626d4dff5fc3 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Thu, 11 Mar 2021 12:42:19 -0500 Subject: [PATCH 130/249] Add other compression tests to xyz tests --- unittest/formats/test_dump_xyz_compressed.cpp | 170 ++++++++++++++++++ 1 file changed, 170 insertions(+) diff --git a/unittest/formats/test_dump_xyz_compressed.cpp b/unittest/formats/test_dump_xyz_compressed.cpp index 8f82ccebe2..b0ab846ba3 100644 --- a/unittest/formats/test_dump_xyz_compressed.cpp +++ b/unittest/formats/test_dump_xyz_compressed.cpp @@ -56,6 +56,176 @@ TEST_F(DumpXYZCompressTest, compressed_run0) delete_file(converted_file_0); } +TEST_F(DumpXYZCompressTest, compressed_multi_file_run1) +{ + if (!COMPRESS_BINARY) GTEST_SKIP(); + + auto base_name = "multi_file_run1_*.melt.xyz"; + auto base_name_0 = "multi_file_run1_0.melt.xyz"; + auto base_name_1 = "multi_file_run1_1.melt.xyz"; + auto text_file = text_dump_filename(base_name); + auto text_file_0 = text_dump_filename(base_name_0); + auto text_file_1 = text_dump_filename(base_name_1); + auto compressed_file = compressed_dump_filename(base_name); + auto compressed_file_0 = compressed_dump_filename(base_name_0); + auto compressed_file_1 = compressed_dump_filename(base_name_1); + + generate_text_and_compressed_dump(text_file, compressed_file, "", "", 1); + + TearDown(); + + auto converted_file_0 = convert_compressed_to_text(compressed_file_0); + auto converted_file_1 = convert_compressed_to_text(compressed_file_1); + + ASSERT_THAT(converted_file_0, Eq(converted_dump_filename(base_name_0))); + ASSERT_THAT(converted_file_1, Eq(converted_dump_filename(base_name_1))); + ASSERT_FILE_EXISTS(converted_file_0); + ASSERT_FILE_EXISTS(converted_file_1); + ASSERT_FILE_EQUAL(text_file_0, converted_file_0); + ASSERT_FILE_EQUAL(text_file_1, converted_file_1); + + delete_file(text_file_0); + delete_file(text_file_1); + delete_file(compressed_file_0); + delete_file(compressed_file_1); + delete_file(converted_file_0); + delete_file(converted_file_1); +} + +TEST_F(DumpXYZCompressTest, compressed_multi_file_with_pad_run1) +{ + if (!COMPRESS_BINARY) GTEST_SKIP(); + + auto base_name = "multi_file_pad_run1_*.melt.xyz"; + auto base_name_0 = "multi_file_pad_run1_000.melt.xyz"; + auto base_name_1 = "multi_file_pad_run1_001.melt.xyz"; + auto text_file = text_dump_filename(base_name); + auto text_file_0 = text_dump_filename(base_name_0); + auto text_file_1 = text_dump_filename(base_name_1); + auto compressed_file = compressed_dump_filename(base_name); + auto compressed_file_0 = compressed_dump_filename(base_name_0); + auto compressed_file_1 = compressed_dump_filename(base_name_1); + + generate_text_and_compressed_dump(text_file, compressed_file, "", "pad 3", 1); + + TearDown(); + + ASSERT_FILE_EXISTS(text_file_0); + ASSERT_FILE_EXISTS(text_file_1); + ASSERT_FILE_EXISTS(compressed_file_0); + ASSERT_FILE_EXISTS(compressed_file_1); + + auto converted_file_0 = convert_compressed_to_text(compressed_file_0); + auto converted_file_1 = convert_compressed_to_text(compressed_file_1); + + ASSERT_THAT(converted_file_0, Eq(converted_dump_filename(base_name_0))); + ASSERT_THAT(converted_file_1, Eq(converted_dump_filename(base_name_1))); + ASSERT_FILE_EXISTS(converted_file_0); + ASSERT_FILE_EXISTS(converted_file_1); + ASSERT_FILE_EQUAL(text_file_0, converted_file_0); + ASSERT_FILE_EQUAL(text_file_1, converted_file_1); + + delete_file(text_file_0); + delete_file(text_file_1); + delete_file(compressed_file_0); + delete_file(compressed_file_1); + delete_file(converted_file_0); + delete_file(converted_file_1); +} + +TEST_F(DumpXYZCompressTest, compressed_multi_file_with_maxfiles_run1) +{ + if (!COMPRESS_BINARY) GTEST_SKIP(); + + auto base_name = "multi_file_maxfiles_run1_*.melt.xyz"; + auto base_name_0 = "multi_file_maxfiles_run1_0.melt.xyz"; + auto base_name_1 = "multi_file_maxfiles_run1_1.melt.xyz"; + auto base_name_2 = "multi_file_maxfiles_run1_2.melt.xyz"; + auto text_file = text_dump_filename(base_name); + auto text_file_0 = text_dump_filename(base_name_0); + auto text_file_1 = text_dump_filename(base_name_1); + auto text_file_2 = text_dump_filename(base_name_2); + auto compressed_file = compressed_dump_filename(base_name); + auto compressed_file_0 = compressed_dump_filename(base_name_0); + auto compressed_file_1 = compressed_dump_filename(base_name_1); + auto compressed_file_2 = compressed_dump_filename(base_name_2); + + generate_text_and_compressed_dump(text_file, compressed_file, "", "maxfiles 2", 2); + + TearDown(); + + ASSERT_FILE_NOT_EXISTS(text_file_0); + ASSERT_FILE_EXISTS(text_file_1); + ASSERT_FILE_EXISTS(text_file_2); + ASSERT_FILE_NOT_EXISTS(compressed_file_0); + ASSERT_FILE_EXISTS(compressed_file_1); + ASSERT_FILE_EXISTS(compressed_file_2); + + auto converted_file_1 = convert_compressed_to_text(compressed_file_1); + auto converted_file_2 = convert_compressed_to_text(compressed_file_2); + + ASSERT_THAT(converted_file_1, Eq(converted_dump_filename(base_name_1))); + ASSERT_THAT(converted_file_2, Eq(converted_dump_filename(base_name_2))); + ASSERT_FILE_EXISTS(converted_file_1); + ASSERT_FILE_EXISTS(converted_file_2); + ASSERT_FILE_EQUAL(text_file_1, converted_file_1); + ASSERT_FILE_EQUAL(text_file_2, converted_file_2); + + delete_file(text_file_1); + delete_file(text_file_2); + delete_file(compressed_file_1); + delete_file(compressed_file_2); + delete_file(converted_file_1); + delete_file(converted_file_2); +} + +TEST_F(DumpXYZCompressTest, compressed_modify_bad_param) +{ + if (compression_style != "xyz/gz") GTEST_SKIP(); + + command(fmt::format("dump id1 all {} 1 {}", compression_style, compressed_dump_filename("modify_bad_param_run0_*.melt.xyz"))); + + TEST_FAILURE(".*ERROR: Illegal dump_modify command: compression level must in the range of.*", + command("dump_modify id1 compression_level 12"); + ); +} + +TEST_F(DumpXYZCompressTest, compressed_modify_multi_bad_param) +{ + if (compression_style != "xyz/gz") GTEST_SKIP(); + + command(fmt::format("dump id1 all {} 1 {}", compression_style, compressed_dump_filename("modify_multi_bad_param_run0_*.melt.xyz"))); + + TEST_FAILURE(".*ERROR: Illegal dump_modify command: compression level must in the range of.*", + command("dump_modify id1 pad 3 compression_level 12"); + ); +} + +TEST_F(DumpXYZCompressTest, compressed_modify_clevel_run0) +{ + if (!COMPRESS_BINARY) GTEST_SKIP(); + + auto base_name = "modify_clevel_run0.melt.xyz"; + auto text_file = text_dump_filename(base_name); + auto compressed_file = compressed_dump_filename(base_name); + + generate_text_and_compressed_dump(text_file, compressed_file, "", "", "", "compression_level 3", 0); + + TearDown(); + + ASSERT_FILE_EXISTS(text_file); + ASSERT_FILE_EXISTS(compressed_file); + + auto converted_file = convert_compressed_to_text(compressed_file); + + ASSERT_THAT(converted_file, Eq(converted_dump_filename(base_name))); + ASSERT_FILE_EXISTS(converted_file); + ASSERT_FILE_EQUAL(text_file, converted_file); + delete_file(text_file); + delete_file(compressed_file); + delete_file(converted_file); +} + int main(int argc, char **argv) { MPI_Init(&argc, &argv); From 7e3d1923ab181b1d6bf8114d608b6db824c7bf0e Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Thu, 11 Mar 2021 13:02:18 -0500 Subject: [PATCH 131/249] Add more compression tests for dump cfg --- unittest/formats/test_dump_cfg_compressed.cpp | 179 ++++++++++++++++++ 1 file changed, 179 insertions(+) diff --git a/unittest/formats/test_dump_cfg_compressed.cpp b/unittest/formats/test_dump_cfg_compressed.cpp index d06eabe57b..b1eaaeee38 100644 --- a/unittest/formats/test_dump_cfg_compressed.cpp +++ b/unittest/formats/test_dump_cfg_compressed.cpp @@ -91,6 +91,185 @@ TEST_F(DumpCfgCompressTest, compressed_unwrap_run0) delete_file(converted_file_0); } +TEST_F(DumpCfgCompressTest, compressed_multi_file_run1) +{ + if (!COMPRESS_BINARY) GTEST_SKIP(); + + auto base_name = "multi_file_run1_*.melt.cfg"; + auto base_name_0 = "multi_file_run1_0.melt.cfg"; + auto base_name_1 = "multi_file_run1_1.melt.cfg"; + auto text_file = text_dump_filename(base_name); + auto text_file_0 = text_dump_filename(base_name_0); + auto text_file_1 = text_dump_filename(base_name_1); + auto compressed_file = compressed_dump_filename(base_name); + auto compressed_file_0 = compressed_dump_filename(base_name_0); + auto compressed_file_1 = compressed_dump_filename(base_name_1); + auto fields = "mass type xs ys zs id proc procp1 x y z ix iy iz vx vy vz fx fy fz"; + + generate_text_and_compressed_dump(text_file, compressed_file, fields, "", 1); + + TearDown(); + + auto converted_file_0 = convert_compressed_to_text(compressed_file_0); + auto converted_file_1 = convert_compressed_to_text(compressed_file_1); + + ASSERT_THAT(converted_file_0, Eq(converted_dump_filename(base_name_0))); + ASSERT_THAT(converted_file_1, Eq(converted_dump_filename(base_name_1))); + ASSERT_FILE_EXISTS(converted_file_0); + ASSERT_FILE_EXISTS(converted_file_1); + ASSERT_FILE_EQUAL(text_file_0, converted_file_0); + ASSERT_FILE_EQUAL(text_file_1, converted_file_1); + + delete_file(text_file_0); + delete_file(text_file_1); + delete_file(compressed_file_0); + delete_file(compressed_file_1); + delete_file(converted_file_0); + delete_file(converted_file_1); +} + +TEST_F(DumpCfgCompressTest, compressed_multi_file_with_pad_run1) +{ + if (!COMPRESS_BINARY) GTEST_SKIP(); + + auto base_name = "multi_file_pad_run1_*.melt.cfg"; + auto base_name_0 = "multi_file_pad_run1_000.melt.cfg"; + auto base_name_1 = "multi_file_pad_run1_001.melt.cfg"; + auto text_file = text_dump_filename(base_name); + auto text_file_0 = text_dump_filename(base_name_0); + auto text_file_1 = text_dump_filename(base_name_1); + auto compressed_file = compressed_dump_filename(base_name); + auto compressed_file_0 = compressed_dump_filename(base_name_0); + auto compressed_file_1 = compressed_dump_filename(base_name_1); + auto fields = "mass type xs ys zs id proc procp1 x y z ix iy iz vx vy vz fx fy fz"; + + generate_text_and_compressed_dump(text_file, compressed_file, fields, "pad 3", 1); + + TearDown(); + + ASSERT_FILE_EXISTS(text_file_0); + ASSERT_FILE_EXISTS(text_file_1); + ASSERT_FILE_EXISTS(compressed_file_0); + ASSERT_FILE_EXISTS(compressed_file_1); + + auto converted_file_0 = convert_compressed_to_text(compressed_file_0); + auto converted_file_1 = convert_compressed_to_text(compressed_file_1); + + ASSERT_THAT(converted_file_0, Eq(converted_dump_filename(base_name_0))); + ASSERT_THAT(converted_file_1, Eq(converted_dump_filename(base_name_1))); + ASSERT_FILE_EXISTS(converted_file_0); + ASSERT_FILE_EXISTS(converted_file_1); + ASSERT_FILE_EQUAL(text_file_0, converted_file_0); + ASSERT_FILE_EQUAL(text_file_1, converted_file_1); + + delete_file(text_file_0); + delete_file(text_file_1); + delete_file(compressed_file_0); + delete_file(compressed_file_1); + delete_file(converted_file_0); + delete_file(converted_file_1); +} + +TEST_F(DumpCfgCompressTest, compressed_multi_file_with_maxfiles_run1) +{ + if (!COMPRESS_BINARY) GTEST_SKIP(); + + auto base_name = "multi_file_maxfiles_run1_*.melt.cfg"; + auto base_name_0 = "multi_file_maxfiles_run1_0.melt.cfg"; + auto base_name_1 = "multi_file_maxfiles_run1_1.melt.cfg"; + auto base_name_2 = "multi_file_maxfiles_run1_2.melt.cfg"; + auto text_file = text_dump_filename(base_name); + auto text_file_0 = text_dump_filename(base_name_0); + auto text_file_1 = text_dump_filename(base_name_1); + auto text_file_2 = text_dump_filename(base_name_2); + auto compressed_file = compressed_dump_filename(base_name); + auto compressed_file_0 = compressed_dump_filename(base_name_0); + auto compressed_file_1 = compressed_dump_filename(base_name_1); + auto compressed_file_2 = compressed_dump_filename(base_name_2); + auto fields = "mass type xs ys zs id proc procp1 x y z ix iy iz vx vy vz fx fy fz"; + + generate_text_and_compressed_dump(text_file, compressed_file, fields, "maxfiles 2", 2); + + TearDown(); + + ASSERT_FILE_NOT_EXISTS(text_file_0); + ASSERT_FILE_EXISTS(text_file_1); + ASSERT_FILE_EXISTS(text_file_2); + ASSERT_FILE_NOT_EXISTS(compressed_file_0); + ASSERT_FILE_EXISTS(compressed_file_1); + ASSERT_FILE_EXISTS(compressed_file_2); + + auto converted_file_1 = convert_compressed_to_text(compressed_file_1); + auto converted_file_2 = convert_compressed_to_text(compressed_file_2); + + ASSERT_THAT(converted_file_1, Eq(converted_dump_filename(base_name_1))); + ASSERT_THAT(converted_file_2, Eq(converted_dump_filename(base_name_2))); + ASSERT_FILE_EXISTS(converted_file_1); + ASSERT_FILE_EXISTS(converted_file_2); + ASSERT_FILE_EQUAL(text_file_1, converted_file_1); + ASSERT_FILE_EQUAL(text_file_2, converted_file_2); + + delete_file(text_file_1); + delete_file(text_file_2); + delete_file(compressed_file_1); + delete_file(compressed_file_2); + delete_file(converted_file_1); + delete_file(converted_file_2); +} + +TEST_F(DumpCfgCompressTest, compressed_modify_bad_param) +{ + if (compression_style != "cfg/gz") GTEST_SKIP(); + + auto fields = "mass type xs ys zs id proc procp1 x y z ix iy iz vx vy vz fx fy fz"; + command(fmt::format("dump id1 all {} 1 {} {}", compression_style, compressed_dump_filename("modify_bad_param_run0_*.melt.cfg"), fields)); + + TEST_FAILURE(".*ERROR: Illegal dump_modify command: compression level must in the range of.*", + command("dump_modify id1 compression_level 12"); + ); +} + +TEST_F(DumpCfgCompressTest, compressed_modify_multi_bad_param) +{ + if (compression_style != "cfg/gz") GTEST_SKIP(); + + auto fields = "mass type xs ys zs id proc procp1 x y z ix iy iz vx vy vz fx fy fz"; + command(fmt::format("dump id1 all {} 1 {} {}", compression_style, compressed_dump_filename("modify_multi_bad_param_run0_*.melt.cfg"), fields)); + + TEST_FAILURE(".*ERROR: Illegal dump_modify command: compression level must in the range of.*", + command("dump_modify id1 pad 3 compression_level 12"); + ); +} + +TEST_F(DumpCfgCompressTest, compressed_modify_clevel_run0) +{ + if (!COMPRESS_BINARY) GTEST_SKIP(); + + auto base_name = "modify_clevel_run*.melt.cfg"; + auto base_name_0 = "modify_clevel_run0.melt.cfg"; + auto text_file = text_dump_filename(base_name); + auto compressed_file = compressed_dump_filename(base_name); + auto text_file_0 = text_dump_filename(base_name_0); + auto compressed_file_0 = compressed_dump_filename(base_name_0); + auto fields = "mass type xs ys zs id proc procp1 x y z ix iy iz vx vy vz fx fy fz"; + + generate_text_and_compressed_dump(text_file, compressed_file, fields, fields, "", "compression_level 3", 0); + + TearDown(); + + ASSERT_FILE_EXISTS(text_file_0); + ASSERT_FILE_EXISTS(compressed_file_0); + + auto converted_file_0 = convert_compressed_to_text(compressed_file); + + ASSERT_THAT(converted_file_0, Eq(converted_dump_filename(base_name))); + ASSERT_FILE_EXISTS(converted_file_0); + ASSERT_FILE_EQUAL(text_file_0, converted_file_0); + delete_file(text_file_0); + delete_file(compressed_file_0); + delete_file(converted_file_0); +} + int main(int argc, char **argv) { MPI_Init(&argc, &argv); From f53fcf05456768ea1720fbfb05b19d6d5a5705f2 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Thu, 11 Mar 2021 13:12:43 -0500 Subject: [PATCH 132/249] Add more compression tests for dump custom --- .../formats/test_dump_atom_compressed.cpp | 4 + unittest/formats/test_dump_cfg_compressed.cpp | 4 + .../formats/test_dump_custom_compressed.cpp | 176 ++++++++++++++++++ unittest/formats/test_dump_xyz_compressed.cpp | 4 + 4 files changed, 188 insertions(+) diff --git a/unittest/formats/test_dump_atom_compressed.cpp b/unittest/formats/test_dump_atom_compressed.cpp index 3360872f9e..c0d1f3bdb6 100644 --- a/unittest/formats/test_dump_atom_compressed.cpp +++ b/unittest/formats/test_dump_atom_compressed.cpp @@ -332,7 +332,9 @@ TEST_F(DumpAtomCompressTest, compressed_modify_bad_param) { if (compression_style != "atom/gz") GTEST_SKIP(); + if (!verbose) ::testing::internal::CaptureStdout(); command(fmt::format("dump id1 all {} 1 {}", compression_style, compressed_dump_filename("modify_bad_param_run0_*.melt"))); + if (!verbose) ::testing::internal::GetCapturedStdout(); TEST_FAILURE(".*ERROR: Illegal dump_modify command: compression level must in the range of.*", command("dump_modify id1 compression_level 12"); @@ -343,7 +345,9 @@ TEST_F(DumpAtomCompressTest, compressed_modify_multi_bad_param) { if (compression_style != "atom/gz") GTEST_SKIP(); + if (!verbose) ::testing::internal::CaptureStdout(); command(fmt::format("dump id1 all {} 1 {}", compression_style, compressed_dump_filename("modify_multi_bad_param_run0_*.melt"))); + if (!verbose) ::testing::internal::GetCapturedStdout(); TEST_FAILURE(".*ERROR: Illegal dump_modify command: compression level must in the range of.*", command("dump_modify id1 pad 3 compression_level 12"); diff --git a/unittest/formats/test_dump_cfg_compressed.cpp b/unittest/formats/test_dump_cfg_compressed.cpp index b1eaaeee38..66ab6921d5 100644 --- a/unittest/formats/test_dump_cfg_compressed.cpp +++ b/unittest/formats/test_dump_cfg_compressed.cpp @@ -222,7 +222,9 @@ TEST_F(DumpCfgCompressTest, compressed_modify_bad_param) if (compression_style != "cfg/gz") GTEST_SKIP(); auto fields = "mass type xs ys zs id proc procp1 x y z ix iy iz vx vy vz fx fy fz"; + if (!verbose) ::testing::internal::CaptureStdout(); command(fmt::format("dump id1 all {} 1 {} {}", compression_style, compressed_dump_filename("modify_bad_param_run0_*.melt.cfg"), fields)); + if (!verbose) ::testing::internal::GetCapturedStdout(); TEST_FAILURE(".*ERROR: Illegal dump_modify command: compression level must in the range of.*", command("dump_modify id1 compression_level 12"); @@ -234,7 +236,9 @@ TEST_F(DumpCfgCompressTest, compressed_modify_multi_bad_param) if (compression_style != "cfg/gz") GTEST_SKIP(); auto fields = "mass type xs ys zs id proc procp1 x y z ix iy iz vx vy vz fx fy fz"; + if (!verbose) ::testing::internal::CaptureStdout(); command(fmt::format("dump id1 all {} 1 {} {}", compression_style, compressed_dump_filename("modify_multi_bad_param_run0_*.melt.cfg"), fields)); + if (!verbose) ::testing::internal::GetCapturedStdout(); TEST_FAILURE(".*ERROR: Illegal dump_modify command: compression level must in the range of.*", command("dump_modify id1 pad 3 compression_level 12"); diff --git a/unittest/formats/test_dump_custom_compressed.cpp b/unittest/formats/test_dump_custom_compressed.cpp index 0afad264fb..8118442dbd 100644 --- a/unittest/formats/test_dump_custom_compressed.cpp +++ b/unittest/formats/test_dump_custom_compressed.cpp @@ -81,6 +81,182 @@ TEST_F(DumpCustomCompressTest, compressed_triclinic_run1) delete_file(converted_file); } +TEST_F(DumpCustomCompressTest, compressed_multi_file_run1) +{ + if (!COMPRESS_BINARY) GTEST_SKIP(); + + auto base_name = "multi_file_run1_*.melt.custom"; + auto base_name_0 = "multi_file_run1_0.melt.custom"; + auto base_name_1 = "multi_file_run1_1.melt.custom"; + auto text_file = text_dump_filename(base_name); + auto text_file_0 = text_dump_filename(base_name_0); + auto text_file_1 = text_dump_filename(base_name_1); + auto compressed_file = compressed_dump_filename(base_name); + auto compressed_file_0 = compressed_dump_filename(base_name_0); + auto compressed_file_1 = compressed_dump_filename(base_name_1); + auto fields = "id type proc x y z ix iy iz xs ys zs xu yu zu xsu ysu zsu vx vy vz fx fy fz"; + + generate_text_and_compressed_dump(text_file, compressed_file, fields, "", 1); + + TearDown(); + + auto converted_file_0 = convert_compressed_to_text(compressed_file_0); + auto converted_file_1 = convert_compressed_to_text(compressed_file_1); + + ASSERT_THAT(converted_file_0, Eq(converted_dump_filename(base_name_0))); + ASSERT_THAT(converted_file_1, Eq(converted_dump_filename(base_name_1))); + ASSERT_FILE_EXISTS(converted_file_0); + ASSERT_FILE_EXISTS(converted_file_1); + ASSERT_FILE_EQUAL(text_file_0, converted_file_0); + ASSERT_FILE_EQUAL(text_file_1, converted_file_1); + + delete_file(text_file_0); + delete_file(text_file_1); + delete_file(compressed_file_0); + delete_file(compressed_file_1); + delete_file(converted_file_0); + delete_file(converted_file_1); +} + +TEST_F(DumpCustomCompressTest, compressed_multi_file_with_pad_run1) +{ + if (!COMPRESS_BINARY) GTEST_SKIP(); + + auto base_name = "multi_file_pad_run1_*.melt.custom"; + auto base_name_0 = "multi_file_pad_run1_000.melt.custom"; + auto base_name_1 = "multi_file_pad_run1_001.melt.custom"; + auto text_file = text_dump_filename(base_name); + auto text_file_0 = text_dump_filename(base_name_0); + auto text_file_1 = text_dump_filename(base_name_1); + auto compressed_file = compressed_dump_filename(base_name); + auto compressed_file_0 = compressed_dump_filename(base_name_0); + auto compressed_file_1 = compressed_dump_filename(base_name_1); + auto fields = "id type proc x y z ix iy iz xs ys zs xu yu zu xsu ysu zsu vx vy vz fx fy fz"; + + generate_text_and_compressed_dump(text_file, compressed_file, fields, "pad 3", 1); + + TearDown(); + + ASSERT_FILE_EXISTS(text_file_0); + ASSERT_FILE_EXISTS(text_file_1); + ASSERT_FILE_EXISTS(compressed_file_0); + ASSERT_FILE_EXISTS(compressed_file_1); + + auto converted_file_0 = convert_compressed_to_text(compressed_file_0); + auto converted_file_1 = convert_compressed_to_text(compressed_file_1); + + ASSERT_THAT(converted_file_0, Eq(converted_dump_filename(base_name_0))); + ASSERT_THAT(converted_file_1, Eq(converted_dump_filename(base_name_1))); + ASSERT_FILE_EXISTS(converted_file_0); + ASSERT_FILE_EXISTS(converted_file_1); + ASSERT_FILE_EQUAL(text_file_0, converted_file_0); + ASSERT_FILE_EQUAL(text_file_1, converted_file_1); + + delete_file(text_file_0); + delete_file(text_file_1); + delete_file(compressed_file_0); + delete_file(compressed_file_1); + delete_file(converted_file_0); + delete_file(converted_file_1); +} + +TEST_F(DumpCustomCompressTest, compressed_multi_file_with_maxfiles_run1) +{ + if (!COMPRESS_BINARY) GTEST_SKIP(); + + auto base_name = "multi_file_maxfiles_run1_*.melt.custom"; + auto base_name_0 = "multi_file_maxfiles_run1_0.melt.custom"; + auto base_name_1 = "multi_file_maxfiles_run1_1.melt.custom"; + auto base_name_2 = "multi_file_maxfiles_run1_2.melt.custom"; + auto text_file = text_dump_filename(base_name); + auto text_file_0 = text_dump_filename(base_name_0); + auto text_file_1 = text_dump_filename(base_name_1); + auto text_file_2 = text_dump_filename(base_name_2); + auto compressed_file = compressed_dump_filename(base_name); + auto compressed_file_0 = compressed_dump_filename(base_name_0); + auto compressed_file_1 = compressed_dump_filename(base_name_1); + auto compressed_file_2 = compressed_dump_filename(base_name_2); + auto fields = "id type proc x y z ix iy iz xs ys zs xu yu zu xsu ysu zsu vx vy vz fx fy fz"; + + generate_text_and_compressed_dump(text_file, compressed_file, fields, "maxfiles 2", 2); + + TearDown(); + + ASSERT_FILE_NOT_EXISTS(text_file_0); + ASSERT_FILE_EXISTS(text_file_1); + ASSERT_FILE_EXISTS(text_file_2); + ASSERT_FILE_NOT_EXISTS(compressed_file_0); + ASSERT_FILE_EXISTS(compressed_file_1); + ASSERT_FILE_EXISTS(compressed_file_2); + + auto converted_file_1 = convert_compressed_to_text(compressed_file_1); + auto converted_file_2 = convert_compressed_to_text(compressed_file_2); + + ASSERT_THAT(converted_file_1, Eq(converted_dump_filename(base_name_1))); + ASSERT_THAT(converted_file_2, Eq(converted_dump_filename(base_name_2))); + ASSERT_FILE_EXISTS(converted_file_1); + ASSERT_FILE_EXISTS(converted_file_2); + ASSERT_FILE_EQUAL(text_file_1, converted_file_1); + ASSERT_FILE_EQUAL(text_file_2, converted_file_2); + + delete_file(text_file_1); + delete_file(text_file_2); + delete_file(compressed_file_1); + delete_file(compressed_file_2); + delete_file(converted_file_1); + delete_file(converted_file_2); +} + +TEST_F(DumpCustomCompressTest, compressed_modify_bad_param) +{ + if (compression_style != "custom/gz") GTEST_SKIP(); + + auto fields = "id type proc x y z ix iy iz xs ys zs xu yu zu xsu ysu zsu vx vy vz fx fy fz"; + command(fmt::format("dump id1 all {} 1 {} {}", compression_style, compressed_dump_filename("modify_bad_param_run0_*.melt.custom"), fields)); + + TEST_FAILURE(".*ERROR: Illegal dump_modify command: compression level must in the range of.*", + command("dump_modify id1 compression_level 12"); + ); +} + +TEST_F(DumpCustomCompressTest, compressed_modify_multi_bad_param) +{ + if (compression_style != "custom/gz") GTEST_SKIP(); + + auto fields = "id type proc x y z ix iy iz xs ys zs xu yu zu xsu ysu zsu vx vy vz fx fy fz"; + command(fmt::format("dump id1 all {} 1 {} {}", compression_style, compressed_dump_filename("modify_multi_bad_param_run0_*.melt.custom"), fields)); + + TEST_FAILURE(".*ERROR: Illegal dump_modify command: compression level must in the range of.*", + command("dump_modify id1 pad 3 compression_level 12"); + ); +} + +TEST_F(DumpCustomCompressTest, compressed_modify_clevel_run0) +{ + if (!COMPRESS_BINARY) GTEST_SKIP(); + + auto base_name = "modify_clevel_run0.melt.custom"; + auto text_file = text_dump_filename(base_name); + auto compressed_file = compressed_dump_filename(base_name); + + auto fields = "id type proc x y z ix iy iz xs ys zs xu yu zu xsu ysu zsu vx vy vz fx fy fz"; + generate_text_and_compressed_dump(text_file, compressed_file, fields, fields, "", "compression_level 3", 0); + + TearDown(); + + ASSERT_FILE_EXISTS(text_file); + ASSERT_FILE_EXISTS(compressed_file); + + auto converted_file = convert_compressed_to_text(compressed_file); + + ASSERT_THAT(converted_file, Eq(converted_dump_filename(base_name))); + ASSERT_FILE_EXISTS(converted_file); + ASSERT_FILE_EQUAL(text_file, converted_file); + delete_file(text_file); + delete_file(compressed_file); + delete_file(converted_file); +} + int main(int argc, char **argv) { MPI_Init(&argc, &argv); diff --git a/unittest/formats/test_dump_xyz_compressed.cpp b/unittest/formats/test_dump_xyz_compressed.cpp index b0ab846ba3..9a61c746a0 100644 --- a/unittest/formats/test_dump_xyz_compressed.cpp +++ b/unittest/formats/test_dump_xyz_compressed.cpp @@ -183,7 +183,9 @@ TEST_F(DumpXYZCompressTest, compressed_modify_bad_param) { if (compression_style != "xyz/gz") GTEST_SKIP(); + if (!verbose) ::testing::internal::CaptureStdout(); command(fmt::format("dump id1 all {} 1 {}", compression_style, compressed_dump_filename("modify_bad_param_run0_*.melt.xyz"))); + if (!verbose) ::testing::internal::GetCapturedStdout(); TEST_FAILURE(".*ERROR: Illegal dump_modify command: compression level must in the range of.*", command("dump_modify id1 compression_level 12"); @@ -194,7 +196,9 @@ TEST_F(DumpXYZCompressTest, compressed_modify_multi_bad_param) { if (compression_style != "xyz/gz") GTEST_SKIP(); + if (!verbose) ::testing::internal::CaptureStdout(); command(fmt::format("dump id1 all {} 1 {}", compression_style, compressed_dump_filename("modify_multi_bad_param_run0_*.melt.xyz"))); + if (!verbose) ::testing::internal::GetCapturedStdout(); TEST_FAILURE(".*ERROR: Illegal dump_modify command: compression level must in the range of.*", command("dump_modify id1 pad 3 compression_level 12"); From 14da94d1893601894f39b86e252ead0eb2f3ec6a Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Thu, 11 Mar 2021 13:27:54 -0500 Subject: [PATCH 133/249] Add more compression tests for dump local --- .../formats/test_dump_local_compressed.cpp | 194 +++++++++++++++++- 1 file changed, 190 insertions(+), 4 deletions(-) diff --git a/unittest/formats/test_dump_local_compressed.cpp b/unittest/formats/test_dump_local_compressed.cpp index 048053fb9a..b3c96b6edc 100644 --- a/unittest/formats/test_dump_local_compressed.cpp +++ b/unittest/formats/test_dump_local_compressed.cpp @@ -27,16 +27,20 @@ class DumpLocalCompressTest : public CompressedDumpTest { public: DumpLocalCompressTest() : CompressedDumpTest("local") { } + + void SetUp() override { + CompressedDumpTest::SetUp(); + + if (!verbose) ::testing::internal::CaptureStdout(); + command("compute comp all pair/local dist eng"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + } }; TEST_F(DumpLocalCompressTest, compressed_run0) { if (!COMPRESS_BINARY) GTEST_SKIP(); - if (!verbose) ::testing::internal::CaptureStdout(); - command("compute comp all pair/local dist eng"); - if (!verbose) ::testing::internal::GetCapturedStdout(); - auto base_name = "run*.melt.local"; auto base_name_0 = "run0.melt.local"; auto text_files = text_dump_filename(base_name); @@ -61,6 +65,188 @@ TEST_F(DumpLocalCompressTest, compressed_run0) delete_file(converted_file_0); } +TEST_F(DumpLocalCompressTest, compressed_multi_file_run1) +{ + if (!COMPRESS_BINARY) GTEST_SKIP(); + + auto base_name = "multi_file_run1_*.melt.local"; + auto base_name_0 = "multi_file_run1_0.melt.local"; + auto base_name_1 = "multi_file_run1_1.melt.local"; + auto text_file = text_dump_filename(base_name); + auto text_file_0 = text_dump_filename(base_name_0); + auto text_file_1 = text_dump_filename(base_name_1); + auto compressed_file = compressed_dump_filename(base_name); + auto compressed_file_0 = compressed_dump_filename(base_name_0); + auto compressed_file_1 = compressed_dump_filename(base_name_1); + auto fields = "index c_comp[1]"; + + generate_text_and_compressed_dump(text_file, compressed_file, fields, "", 1); + + TearDown(); + + auto converted_file_0 = convert_compressed_to_text(compressed_file_0); + auto converted_file_1 = convert_compressed_to_text(compressed_file_1); + + ASSERT_THAT(converted_file_0, Eq(converted_dump_filename(base_name_0))); + ASSERT_THAT(converted_file_1, Eq(converted_dump_filename(base_name_1))); + ASSERT_FILE_EXISTS(converted_file_0); + ASSERT_FILE_EXISTS(converted_file_1); + ASSERT_FILE_EQUAL(text_file_0, converted_file_0); + ASSERT_FILE_EQUAL(text_file_1, converted_file_1); + + delete_file(text_file_0); + delete_file(text_file_1); + delete_file(compressed_file_0); + delete_file(compressed_file_1); + delete_file(converted_file_0); + delete_file(converted_file_1); +} + +TEST_F(DumpLocalCompressTest, compressed_multi_file_with_pad_run1) +{ + if (!COMPRESS_BINARY) GTEST_SKIP(); + + auto base_name = "multi_file_pad_run1_*.melt.local"; + auto base_name_0 = "multi_file_pad_run1_000.melt.local"; + auto base_name_1 = "multi_file_pad_run1_001.melt.local"; + auto text_file = text_dump_filename(base_name); + auto text_file_0 = text_dump_filename(base_name_0); + auto text_file_1 = text_dump_filename(base_name_1); + auto compressed_file = compressed_dump_filename(base_name); + auto compressed_file_0 = compressed_dump_filename(base_name_0); + auto compressed_file_1 = compressed_dump_filename(base_name_1); + auto fields = "index c_comp[1]"; + + generate_text_and_compressed_dump(text_file, compressed_file, fields, "pad 3", 1); + + TearDown(); + + ASSERT_FILE_EXISTS(text_file_0); + ASSERT_FILE_EXISTS(text_file_1); + ASSERT_FILE_EXISTS(compressed_file_0); + ASSERT_FILE_EXISTS(compressed_file_1); + + auto converted_file_0 = convert_compressed_to_text(compressed_file_0); + auto converted_file_1 = convert_compressed_to_text(compressed_file_1); + + ASSERT_THAT(converted_file_0, Eq(converted_dump_filename(base_name_0))); + ASSERT_THAT(converted_file_1, Eq(converted_dump_filename(base_name_1))); + ASSERT_FILE_EXISTS(converted_file_0); + ASSERT_FILE_EXISTS(converted_file_1); + ASSERT_FILE_EQUAL(text_file_0, converted_file_0); + ASSERT_FILE_EQUAL(text_file_1, converted_file_1); + + delete_file(text_file_0); + delete_file(text_file_1); + delete_file(compressed_file_0); + delete_file(compressed_file_1); + delete_file(converted_file_0); + delete_file(converted_file_1); +} + +TEST_F(DumpLocalCompressTest, compressed_multi_file_with_maxfiles_run1) +{ + if (!COMPRESS_BINARY) GTEST_SKIP(); + + auto base_name = "multi_file_maxfiles_run1_*.melt.local"; + auto base_name_0 = "multi_file_maxfiles_run1_0.melt.local"; + auto base_name_1 = "multi_file_maxfiles_run1_1.melt.local"; + auto base_name_2 = "multi_file_maxfiles_run1_2.melt.local"; + auto text_file = text_dump_filename(base_name); + auto text_file_0 = text_dump_filename(base_name_0); + auto text_file_1 = text_dump_filename(base_name_1); + auto text_file_2 = text_dump_filename(base_name_2); + auto compressed_file = compressed_dump_filename(base_name); + auto compressed_file_0 = compressed_dump_filename(base_name_0); + auto compressed_file_1 = compressed_dump_filename(base_name_1); + auto compressed_file_2 = compressed_dump_filename(base_name_2); + auto fields = "index c_comp[1]"; + + generate_text_and_compressed_dump(text_file, compressed_file, fields, "maxfiles 2", 2); + + TearDown(); + + ASSERT_FILE_NOT_EXISTS(text_file_0); + ASSERT_FILE_EXISTS(text_file_1); + ASSERT_FILE_EXISTS(text_file_2); + ASSERT_FILE_NOT_EXISTS(compressed_file_0); + ASSERT_FILE_EXISTS(compressed_file_1); + ASSERT_FILE_EXISTS(compressed_file_2); + + auto converted_file_1 = convert_compressed_to_text(compressed_file_1); + auto converted_file_2 = convert_compressed_to_text(compressed_file_2); + + ASSERT_THAT(converted_file_1, Eq(converted_dump_filename(base_name_1))); + ASSERT_THAT(converted_file_2, Eq(converted_dump_filename(base_name_2))); + ASSERT_FILE_EXISTS(converted_file_1); + ASSERT_FILE_EXISTS(converted_file_2); + ASSERT_FILE_EQUAL(text_file_1, converted_file_1); + ASSERT_FILE_EQUAL(text_file_2, converted_file_2); + + delete_file(text_file_1); + delete_file(text_file_2); + delete_file(compressed_file_1); + delete_file(compressed_file_2); + delete_file(converted_file_1); + delete_file(converted_file_2); +} + +TEST_F(DumpLocalCompressTest, compressed_modify_bad_param) +{ + if (compression_style != "local/gz") GTEST_SKIP(); + + auto fields = "index c_comp[1]"; + + if (!verbose) ::testing::internal::CaptureStdout(); + command(fmt::format("dump id1 all {} 1 {} {}", compression_style, compressed_dump_filename("modify_bad_param_run0_*.melt.local"), fields)); + if (!verbose) ::testing::internal::GetCapturedStdout(); + + TEST_FAILURE(".*ERROR: Illegal dump_modify command: compression level must in the range of.*", + command("dump_modify id1 compression_level 12"); + ); +} + +TEST_F(DumpLocalCompressTest, compressed_modify_multi_bad_param) +{ + if (compression_style != "local/gz") GTEST_SKIP(); + + auto fields = "index c_comp[1]"; + + if (!verbose) ::testing::internal::CaptureStdout(); + command(fmt::format("dump id1 all {} 1 {} {}", compression_style, compressed_dump_filename("modify_multi_bad_param_run0_*.melt.local"), fields)); + if (!verbose) ::testing::internal::GetCapturedStdout(); + + TEST_FAILURE(".*ERROR: Illegal dump_modify command: compression level must in the range of.*", + command("dump_modify id1 pad 3 compression_level 12"); + ); +} + +TEST_F(DumpLocalCompressTest, compressed_modify_clevel_run0) +{ + if (!COMPRESS_BINARY) GTEST_SKIP(); + + auto base_name = "modify_clevel_run0.melt.local"; + auto text_file = text_dump_filename(base_name); + auto compressed_file = compressed_dump_filename(base_name); + auto fields = "index c_comp[1]"; + + generate_text_and_compressed_dump(text_file, compressed_file, fields, fields, "", "compression_level 3", 0); + + TearDown(); + + ASSERT_FILE_EXISTS(text_file); + ASSERT_FILE_EXISTS(compressed_file); + + auto converted_file = convert_compressed_to_text(compressed_file); + + ASSERT_THAT(converted_file, Eq(converted_dump_filename(base_name))); + ASSERT_FILE_EXISTS(converted_file); + ASSERT_FILE_EQUAL(text_file, converted_file); + delete_file(text_file); + delete_file(compressed_file); + delete_file(converted_file); +} + int main(int argc, char **argv) { MPI_Init(&argc, &argv); From 0590dddae4748a44ffbfe1f28018cec947de885e Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 11 Mar 2021 14:03:24 -0500 Subject: [PATCH 134/249] don't use "constexpr" here because multiple compilers are complaining about the missing initializer --- src/fmt/os.h | 4 ---- 1 file changed, 4 deletions(-) diff --git a/src/fmt/os.h b/src/fmt/os.h index 823173c8e3..e28738041a 100644 --- a/src/fmt/os.h +++ b/src/fmt/os.h @@ -375,11 +375,7 @@ struct ostream_params { }; } // namespace detail -#if defined(__PGI) static detail::buffer_size buffer_size; -#else -static constexpr detail::buffer_size buffer_size; -#endif // A fast output stream which is not thread-safe. class ostream final : private detail::buffer { From 88962784aaf0ef72b59c2434139dfb4a0e3483d3 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 11 Mar 2021 14:03:57 -0500 Subject: [PATCH 135/249] silence warnings when compiling/linking the LAMMPS main object with nvcc_wrapper --- cmake/Modules/Packages/KOKKOS.cmake | 3 +++ 1 file changed, 3 insertions(+) diff --git a/cmake/Modules/Packages/KOKKOS.cmake b/cmake/Modules/Packages/KOKKOS.cmake index 63895a5a9c..1dfb0bf389 100644 --- a/cmake/Modules/Packages/KOKKOS.cmake +++ b/cmake/Modules/Packages/KOKKOS.cmake @@ -51,10 +51,12 @@ if(DOWNLOAD_KOKKOS) INTERFACE_INCLUDE_DIRECTORIES "${INSTALL_DIR}/include" INTERFACE_LINK_LIBRARIES ${CMAKE_DL_LIBS}) target_link_libraries(lammps PRIVATE LAMMPS::KOKKOS) + target_link_libraries(lmp PRIVATE LAMMPS::KOKKOS) add_dependencies(LAMMPS::KOKKOS kokkos_build) elseif(EXTERNAL_KOKKOS) find_package(Kokkos 3.3.01 REQUIRED CONFIG) target_link_libraries(lammps PRIVATE Kokkos::kokkos) + target_link_libraries(lmp PRIVATE Kokkos::kokkos) else() set(LAMMPS_LIB_KOKKOS_SRC_DIR ${LAMMPS_LIB_SOURCE_DIR}/kokkos) set(LAMMPS_LIB_KOKKOS_BIN_DIR ${LAMMPS_LIB_BINARY_DIR}/kokkos) @@ -66,6 +68,7 @@ else() ${LAMMPS_LIB_KOKKOS_BIN_DIR}) target_include_directories(lammps PRIVATE ${Kokkos_INCLUDE_DIRS}) target_link_libraries(lammps PRIVATE kokkos) + target_link_libraries(lmp PRIVATE kokkos) endif() target_compile_definitions(lammps PRIVATE -DLMP_KOKKOS) From 76d857e42888300efb128d201dbdf7fb0be72945 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Thu, 11 Mar 2021 14:21:16 -0500 Subject: [PATCH 136/249] Add more tests for COMPRESS package --- unittest/formats/CMakeLists.txt | 10 +-- unittest/formats/compressed_dump_test.h | 6 +- .../formats/compressed_dump_test_main.cpp | 66 +++++++++++++++++++ unittest/formats/test_dump_atom.cpp | 1 + .../formats/test_dump_atom_compressed.cpp | 52 +++------------ unittest/formats/test_dump_cfg.cpp | 2 + unittest/formats/test_dump_cfg_compressed.cpp | 52 +++------------ unittest/formats/test_dump_custom.cpp | 1 + .../formats/test_dump_custom_compressed.cpp | 52 +++------------ .../formats/test_dump_local_compressed.cpp | 52 +++------------ unittest/formats/test_dump_xyz_compressed.cpp | 52 +++------------ unittest/testing/core.h | 2 +- 12 files changed, 129 insertions(+), 219 deletions(-) create mode 100644 unittest/formats/compressed_dump_test_main.cpp diff --git a/unittest/formats/CMakeLists.txt b/unittest/formats/CMakeLists.txt index 63c7759005..be0d14c47d 100644 --- a/unittest/formats/CMakeLists.txt +++ b/unittest/formats/CMakeLists.txt @@ -40,19 +40,19 @@ set_tests_properties(DumpAtom PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS if(PKG_COMPRESS) find_program(GZIP_BINARY NAMES gzip REQUIRED) - add_executable(test_dump_atom_compressed test_dump_atom_compressed.cpp) + add_executable(test_dump_atom_compressed test_dump_atom_compressed.cpp compressed_dump_test_main.cpp) target_link_libraries(test_dump_atom_compressed PRIVATE lammps GTest::GMock GTest::GTest) - add_executable(test_dump_custom_compressed test_dump_custom_compressed.cpp) + add_executable(test_dump_custom_compressed test_dump_custom_compressed.cpp compressed_dump_test_main.cpp) target_link_libraries(test_dump_custom_compressed PRIVATE lammps GTest::GMock GTest::GTest) - add_executable(test_dump_cfg_compressed test_dump_cfg_compressed.cpp) + add_executable(test_dump_cfg_compressed test_dump_cfg_compressed.cpp compressed_dump_test_main.cpp) target_link_libraries(test_dump_cfg_compressed PRIVATE lammps GTest::GMock GTest::GTest) - add_executable(test_dump_local_compressed test_dump_local_compressed.cpp) + add_executable(test_dump_local_compressed test_dump_local_compressed.cpp compressed_dump_test_main.cpp) target_link_libraries(test_dump_local_compressed PRIVATE lammps GTest::GMock GTest::GTest) - add_executable(test_dump_xyz_compressed test_dump_xyz_compressed.cpp) + add_executable(test_dump_xyz_compressed test_dump_xyz_compressed.cpp compressed_dump_test_main.cpp) target_link_libraries(test_dump_xyz_compressed PRIVATE lammps GTest::GMock GTest::GTest) add_test(NAME DumpAtomGZ COMMAND test_dump_atom_compressed gz WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) diff --git a/unittest/formats/compressed_dump_test.h b/unittest/formats/compressed_dump_test.h index c731a3b1b9..c8afb2aac3 100644 --- a/unittest/formats/compressed_dump_test.h +++ b/unittest/formats/compressed_dump_test.h @@ -17,9 +17,9 @@ #include "../testing/systems/melt.h" #include -const char * COMPRESS_SUFFIX = nullptr; -const char * COMPRESS_EXTENSION = nullptr; -char * COMPRESS_BINARY = nullptr; +extern const char * COMPRESS_SUFFIX; +extern const char * COMPRESS_EXTENSION; +extern char * COMPRESS_BINARY; class CompressedDumpTest : public MeltTest { protected: diff --git a/unittest/formats/compressed_dump_test_main.cpp b/unittest/formats/compressed_dump_test_main.cpp new file mode 100644 index 0000000000..e1334f1b9b --- /dev/null +++ b/unittest/formats/compressed_dump_test_main.cpp @@ -0,0 +1,66 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include "compressed_dump_test.h" +#include "../testing/utils.h" +#include "fmt/format.h" +#include "utils.h" +#include "gmock/gmock.h" +#include "gtest/gtest.h" + +#include + +const char * COMPRESS_SUFFIX = nullptr; +const char * COMPRESS_EXTENSION = nullptr; +char * COMPRESS_BINARY = nullptr; +bool verbose = false; + +int main(int argc, char **argv) +{ + MPI_Init(&argc, &argv); + ::testing::InitGoogleMock(&argc, argv); + + if (argc < 2) { + std::cerr << "usage: " << argv[0] << " (gz|zstd)\n\n" << std::endl; + return 1; + } + + if(strcmp(argv[1], "gz") == 0) { + COMPRESS_SUFFIX = "gz"; + COMPRESS_EXTENSION = "gz"; + } else if(strcmp(argv[1], "zstd") == 0) { + COMPRESS_SUFFIX = "zstd"; + COMPRESS_EXTENSION = "zst"; + } else { + std::cerr << "usage: " << argv[0] << " (gz|zstd)\n\n" << std::endl; + return 1; + } + + COMPRESS_BINARY = getenv("COMPRESS_BINARY"); + + // handle arguments passed via environment variable + if (const char *var = getenv("TEST_ARGS")) { + std::vector env = utils::split_words(var); + for (auto arg : env) { + if (arg == "-v") { + verbose = true; + } + } + } + + if ((argc > 1) && (strcmp(argv[1], "-v") == 0)) verbose = true; + + int rv = RUN_ALL_TESTS(); + MPI_Finalize(); + return rv; +} diff --git a/unittest/formats/test_dump_atom.cpp b/unittest/formats/test_dump_atom.cpp index 2472aabf2d..39cefdccea 100644 --- a/unittest/formats/test_dump_atom.cpp +++ b/unittest/formats/test_dump_atom.cpp @@ -24,6 +24,7 @@ using ::testing::Eq; char *BINARY2TXT_BINARY = nullptr; +bool verbose = false; class DumpAtomTest : public MeltTest { std::string dump_style = "atom"; diff --git a/unittest/formats/test_dump_atom_compressed.cpp b/unittest/formats/test_dump_atom_compressed.cpp index c0d1f3bdb6..ed591184c3 100644 --- a/unittest/formats/test_dump_atom_compressed.cpp +++ b/unittest/formats/test_dump_atom_compressed.cpp @@ -40,7 +40,11 @@ TEST_F(DumpAtomCompressTest, compressed_run0) auto text_file = text_dump_filename("run0.melt"); auto compressed_file = compressed_dump_filename("run0.melt"); - generate_text_and_compressed_dump(text_file, compressed_file, "", "", 0); + if(compression_style == "atom/zstd") { + generate_text_and_compressed_dump(text_file, compressed_file, "", "", "", "checksum yes", 0); + } else { + generate_text_and_compressed_dump(text_file, compressed_file, "", "", 0); + } TearDown(); @@ -71,7 +75,11 @@ TEST_F(DumpAtomCompressTest, compressed_multi_file_run1) auto compressed_file_0 = compressed_dump_filename(base_name_0); auto compressed_file_1 = compressed_dump_filename(base_name_1); - generate_text_and_compressed_dump(text_file, compressed_file, "", "", 1); + if(compression_style == "atom/zstd") { + generate_text_and_compressed_dump(text_file, compressed_file, "", "", "", "checksum no", 1); + } else { + generate_text_and_compressed_dump(text_file, compressed_file, "", "", 1); + } TearDown(); @@ -378,43 +386,3 @@ TEST_F(DumpAtomCompressTest, compressed_modify_clevel_run0) delete_file(compressed_file); delete_file(converted_file); } - -int main(int argc, char **argv) -{ - MPI_Init(&argc, &argv); - ::testing::InitGoogleMock(&argc, argv); - - if (argc < 2) { - std::cerr << "usage: " << argv[0] << " (gz|zstd)\n\n" << std::endl; - return 1; - } - - if(strcmp(argv[1], "gz") == 0) { - COMPRESS_SUFFIX = "gz"; - COMPRESS_EXTENSION = "gz"; - } else if(strcmp(argv[1], "zstd") == 0) { - COMPRESS_SUFFIX = "zstd"; - COMPRESS_EXTENSION = "zst"; - } else { - std::cerr << "usage: " << argv[0] << " (gz|zstd)\n\n" << std::endl; - return 1; - } - - COMPRESS_BINARY = getenv("COMPRESS_BINARY"); - - // handle arguments passed via environment variable - if (const char *var = getenv("TEST_ARGS")) { - std::vector env = utils::split_words(var); - for (auto arg : env) { - if (arg == "-v") { - verbose = true; - } - } - } - - if ((argc > 1) && (strcmp(argv[1], "-v") == 0)) verbose = true; - - int rv = RUN_ALL_TESTS(); - MPI_Finalize(); - return rv; -} diff --git a/unittest/formats/test_dump_cfg.cpp b/unittest/formats/test_dump_cfg.cpp index a7f331a0d0..327a9caca7 100644 --- a/unittest/formats/test_dump_cfg.cpp +++ b/unittest/formats/test_dump_cfg.cpp @@ -21,6 +21,8 @@ using ::testing::Eq; +bool verbose = false; + class DumpCfgTest : public MeltTest { std::string dump_style = "cfg"; diff --git a/unittest/formats/test_dump_cfg_compressed.cpp b/unittest/formats/test_dump_cfg_compressed.cpp index 66ab6921d5..834a71db70 100644 --- a/unittest/formats/test_dump_cfg_compressed.cpp +++ b/unittest/formats/test_dump_cfg_compressed.cpp @@ -46,7 +46,11 @@ TEST_F(DumpCfgCompressTest, compressed_run0) auto compressed_file_0 = compressed_dump_filename(base_name_0); auto fields = "mass type xs ys zs id proc procp1 x y z ix iy iz vx vy vz fx fy fz"; - generate_text_and_compressed_dump(text_files, compressed_files, fields, "", 0); + if(compression_style == "cfg/zstd") { + generate_text_and_compressed_dump(text_files, compressed_files, fields, fields, "", "checksum yes", 0); + } else { + generate_text_and_compressed_dump(text_files, compressed_files, fields, "", 0); + } TearDown(); @@ -106,7 +110,11 @@ TEST_F(DumpCfgCompressTest, compressed_multi_file_run1) auto compressed_file_1 = compressed_dump_filename(base_name_1); auto fields = "mass type xs ys zs id proc procp1 x y z ix iy iz vx vy vz fx fy fz"; - generate_text_and_compressed_dump(text_file, compressed_file, fields, "", 1); + if(compression_style == "cfg/zstd") { + generate_text_and_compressed_dump(text_file, compressed_file, fields, fields, "", "checksum no", 1); + } else { + generate_text_and_compressed_dump(text_file, compressed_file, fields, "", 1); + } TearDown(); @@ -273,43 +281,3 @@ TEST_F(DumpCfgCompressTest, compressed_modify_clevel_run0) delete_file(compressed_file_0); delete_file(converted_file_0); } - -int main(int argc, char **argv) -{ - MPI_Init(&argc, &argv); - ::testing::InitGoogleMock(&argc, argv); - - if (argc < 2) { - std::cerr << "usage: " << argv[0] << " (gz|zstd)\n\n" << std::endl; - return 1; - } - - if(strcmp(argv[1], "gz") == 0) { - COMPRESS_SUFFIX = "gz"; - COMPRESS_EXTENSION = "gz"; - } else if(strcmp(argv[1], "zstd") == 0) { - COMPRESS_SUFFIX = "zstd"; - COMPRESS_EXTENSION = "zst"; - } else { - std::cerr << "usage: " << argv[0] << " (gz|zstd)\n\n" << std::endl; - return 1; - } - - COMPRESS_BINARY = getenv("COMPRESS_BINARY"); - - // handle arguments passed via environment variable - if (const char *var = getenv("TEST_ARGS")) { - std::vector env = utils::split_words(var); - for (auto arg : env) { - if (arg == "-v") { - verbose = true; - } - } - } - - if ((argc > 1) && (strcmp(argv[1], "-v") == 0)) verbose = true; - - int rv = RUN_ALL_TESTS(); - MPI_Finalize(); - return rv; -} diff --git a/unittest/formats/test_dump_custom.cpp b/unittest/formats/test_dump_custom.cpp index dee27d9f0d..f2d7935426 100644 --- a/unittest/formats/test_dump_custom.cpp +++ b/unittest/formats/test_dump_custom.cpp @@ -22,6 +22,7 @@ using ::testing::Eq; char *BINARY2TXT_BINARY = nullptr; +bool verbose = false; class DumpCustomTest : public MeltTest { std::string dump_style = "custom"; diff --git a/unittest/formats/test_dump_custom_compressed.cpp b/unittest/formats/test_dump_custom_compressed.cpp index 8118442dbd..fb70206590 100644 --- a/unittest/formats/test_dump_custom_compressed.cpp +++ b/unittest/formats/test_dump_custom_compressed.cpp @@ -38,7 +38,11 @@ TEST_F(DumpCustomCompressTest, compressed_run1) auto compressed_file = compressed_dump_filename(base_name); auto fields = "id type proc x y z ix iy iz xs ys zs xu yu zu xsu ysu zsu vx vy vz fx fy fz"; - generate_text_and_compressed_dump(text_file, compressed_file, fields, "units yes", 1); + if(compression_style == "custom/zstd") { + generate_text_and_compressed_dump(text_file, compressed_file, fields, fields, "units yes", "units yes checksum yes", 1); + } else { + generate_text_and_compressed_dump(text_file, compressed_file, fields, "units yes", 1); + } TearDown(); @@ -96,7 +100,11 @@ TEST_F(DumpCustomCompressTest, compressed_multi_file_run1) auto compressed_file_1 = compressed_dump_filename(base_name_1); auto fields = "id type proc x y z ix iy iz xs ys zs xu yu zu xsu ysu zsu vx vy vz fx fy fz"; - generate_text_and_compressed_dump(text_file, compressed_file, fields, "", 1); + if(compression_style == "custom/zstd") { + generate_text_and_compressed_dump(text_file, compressed_file, fields, fields, "", "checksum no", 1); + } else { + generate_text_and_compressed_dump(text_file, compressed_file, fields, "", 1); + } TearDown(); @@ -256,43 +264,3 @@ TEST_F(DumpCustomCompressTest, compressed_modify_clevel_run0) delete_file(compressed_file); delete_file(converted_file); } - -int main(int argc, char **argv) -{ - MPI_Init(&argc, &argv); - ::testing::InitGoogleMock(&argc, argv); - - if (argc < 2) { - std::cerr << "usage: " << argv[0] << " (gz|zstd)\n\n" << std::endl; - return 1; - } - - if(strcmp(argv[1], "gz") == 0) { - COMPRESS_SUFFIX = "gz"; - COMPRESS_EXTENSION = "gz"; - } else if(strcmp(argv[1], "zstd") == 0) { - COMPRESS_SUFFIX = "zstd"; - COMPRESS_EXTENSION = "zst"; - } else { - std::cerr << "usage: " << argv[0] << " (gz|zstd)\n\n" << std::endl; - return 1; - } - - COMPRESS_BINARY = getenv("COMPRESS_BINARY"); - - // handle arguments passed via environment variable - if (const char *var = getenv("TEST_ARGS")) { - std::vector env = utils::split_words(var); - for (auto arg : env) { - if (arg == "-v") { - verbose = true; - } - } - } - - if ((argc > 1) && (strcmp(argv[1], "-v") == 0)) verbose = true; - - int rv = RUN_ALL_TESTS(); - MPI_Finalize(); - return rv; -} diff --git a/unittest/formats/test_dump_local_compressed.cpp b/unittest/formats/test_dump_local_compressed.cpp index b3c96b6edc..20f90984a1 100644 --- a/unittest/formats/test_dump_local_compressed.cpp +++ b/unittest/formats/test_dump_local_compressed.cpp @@ -49,7 +49,11 @@ TEST_F(DumpLocalCompressTest, compressed_run0) auto compressed_file_0 = compressed_dump_filename(base_name_0); auto fields = "index c_comp[1]"; - generate_text_and_compressed_dump(text_files, compressed_files, fields, "", 0); + if(compression_style == "local/zstd") { + generate_text_and_compressed_dump(text_files, compressed_files, fields, fields, "", "checksum yes", 0); + } else { + generate_text_and_compressed_dump(text_files, compressed_files, fields, "", 0); + } TearDown(); @@ -80,7 +84,11 @@ TEST_F(DumpLocalCompressTest, compressed_multi_file_run1) auto compressed_file_1 = compressed_dump_filename(base_name_1); auto fields = "index c_comp[1]"; - generate_text_and_compressed_dump(text_file, compressed_file, fields, "", 1); + if(compression_style == "local/zstd") { + generate_text_and_compressed_dump(text_file, compressed_file, fields, fields, "", "checksum no", 1); + } else { + generate_text_and_compressed_dump(text_file, compressed_file, fields, "", 1); + } TearDown(); @@ -246,43 +254,3 @@ TEST_F(DumpLocalCompressTest, compressed_modify_clevel_run0) delete_file(compressed_file); delete_file(converted_file); } - -int main(int argc, char **argv) -{ - MPI_Init(&argc, &argv); - ::testing::InitGoogleMock(&argc, argv); - - if (argc < 2) { - std::cerr << "usage: " << argv[0] << " (gz|zstd)\n\n" << std::endl; - return 1; - } - - if(strcmp(argv[1], "gz") == 0) { - COMPRESS_SUFFIX = "gz"; - COMPRESS_EXTENSION = "gz"; - } else if(strcmp(argv[1], "zstd") == 0) { - COMPRESS_SUFFIX = "zstd"; - COMPRESS_EXTENSION = "zst"; - } else { - std::cerr << "usage: " << argv[0] << " (gz|zstd)\n\n" << std::endl; - return 1; - } - - COMPRESS_BINARY = getenv("COMPRESS_BINARY"); - - // handle arguments passed via environment variable - if (const char *var = getenv("TEST_ARGS")) { - std::vector env = utils::split_words(var); - for (auto arg : env) { - if (arg == "-v") { - verbose = true; - } - } - } - - if ((argc > 1) && (strcmp(argv[1], "-v") == 0)) verbose = true; - - int rv = RUN_ALL_TESTS(); - MPI_Finalize(); - return rv; -} diff --git a/unittest/formats/test_dump_xyz_compressed.cpp b/unittest/formats/test_dump_xyz_compressed.cpp index 9a61c746a0..f80201872c 100644 --- a/unittest/formats/test_dump_xyz_compressed.cpp +++ b/unittest/formats/test_dump_xyz_compressed.cpp @@ -40,7 +40,11 @@ TEST_F(DumpXYZCompressTest, compressed_run0) auto text_file_0 = text_dump_filename(base_name_0); auto compressed_file_0 = compressed_dump_filename(base_name_0); - generate_text_and_compressed_dump(text_files, compressed_files, "", "", 0); + if(compression_style == "xyz/zstd") { + generate_text_and_compressed_dump(text_files, compressed_files, "", "", "", "checksum yes", 0); + } else { + generate_text_and_compressed_dump(text_files, compressed_files, "", "", 0); + } TearDown(); @@ -70,7 +74,11 @@ TEST_F(DumpXYZCompressTest, compressed_multi_file_run1) auto compressed_file_0 = compressed_dump_filename(base_name_0); auto compressed_file_1 = compressed_dump_filename(base_name_1); - generate_text_and_compressed_dump(text_file, compressed_file, "", "", 1); + if(compression_style == "xyz/zstd") { + generate_text_and_compressed_dump(text_file, compressed_file, "", "", "", "checksum no", 1); + } else { + generate_text_and_compressed_dump(text_file, compressed_file, "", "", 1); + } TearDown(); @@ -229,43 +237,3 @@ TEST_F(DumpXYZCompressTest, compressed_modify_clevel_run0) delete_file(compressed_file); delete_file(converted_file); } - -int main(int argc, char **argv) -{ - MPI_Init(&argc, &argv); - ::testing::InitGoogleMock(&argc, argv); - - if (argc < 2) { - std::cerr << "usage: " << argv[0] << " (gz|zstd)\n\n" << std::endl; - return 1; - } - - if(strcmp(argv[1], "gz") == 0) { - COMPRESS_SUFFIX = "gz"; - COMPRESS_EXTENSION = "gz"; - } else if(strcmp(argv[1], "zstd") == 0) { - COMPRESS_SUFFIX = "zstd"; - COMPRESS_EXTENSION = "zst"; - } else { - std::cerr << "usage: " << argv[0] << " (gz|zstd)\n\n" << std::endl; - return 1; - } - - COMPRESS_BINARY = getenv("COMPRESS_BINARY"); - - // handle arguments passed via environment variable - if (const char *var = getenv("TEST_ARGS")) { - std::vector env = utils::split_words(var); - for (auto arg : env) { - if (arg == "-v") { - verbose = true; - } - } - } - - if ((argc > 1) && (strcmp(argv[1], "-v") == 0)) verbose = true; - - int rv = RUN_ALL_TESTS(); - MPI_Finalize(); - return rv; -} diff --git a/unittest/testing/core.h b/unittest/testing/core.h index 5852f7fd06..6243eb219e 100644 --- a/unittest/testing/core.h +++ b/unittest/testing/core.h @@ -39,7 +39,7 @@ using ::testing::MatchesRegex; } // whether to print verbose output (i.e. not capturing LAMMPS screen output). -bool verbose = false; +extern bool verbose; class LAMMPSTest : public ::testing::Test { public: From 19c042c8d24b85ff0b3c42b0337bd2b4bff0b81e Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 11 Mar 2021 21:19:49 -0500 Subject: [PATCH 137/249] add false positives --- doc/utils/sphinx-config/false_positives.txt | 3 +++ 1 file changed, 3 insertions(+) diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index 1b2c98ee73..ddbe3a220d 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -160,6 +160,7 @@ atwt augt AuO automagically +Auvergne Avalos avalue aveforce @@ -1740,6 +1741,7 @@ lwsock lx ly Lybrand +lyon Lyulin lz Maaravi @@ -3256,6 +3258,7 @@ Tz Tzou ub Uberuaga +uce uChem uCond uef From 6a14403a2705e0584d9268263d553b3cba22831d Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 11 Mar 2021 22:05:24 -0500 Subject: [PATCH 138/249] silence compiler warnings --- src/MLIAP/mliap_model_nn.cpp | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/src/MLIAP/mliap_model_nn.cpp b/src/MLIAP/mliap_model_nn.cpp index 158d2240c2..f9d9e5b4b7 100644 --- a/src/MLIAP/mliap_model_nn.cpp +++ b/src/MLIAP/mliap_model_nn.cpp @@ -378,7 +378,7 @@ void MLIAPModelNN::compute_gradients(MLIAPData* data) egradient is derivative of energy w.r.t. parameters ---------------------------------------------------------------------- */ -void MLIAPModelNN::compute_gradgrads(class MLIAPData* data) +void MLIAPModelNN::compute_gradgrads(class MLIAPData /* *data */) { error->all(FLERR,"compute_gradgrads not implemented"); } @@ -388,7 +388,7 @@ void MLIAPModelNN::compute_gradgrads(class MLIAPData* data) egradient is derivative of energy w.r.t. parameters ---------------------------------------------------------------------- */ -void MLIAPModelNN::compute_force_gradients(class MLIAPData* data) +void MLIAPModelNN::compute_force_gradients(class MLIAPData /* *data */) { error->all(FLERR,"compute_force_gradients not implemented"); } @@ -397,7 +397,7 @@ void MLIAPModelNN::compute_force_gradients(class MLIAPData* data) count the number of non-zero entries in gamma matrix ---------------------------------------------------------------------- */ -int MLIAPModelNN::get_gamma_nnz(class MLIAPData* data) +int MLIAPModelNN::get_gamma_nnz(class MLIAPData /* *data */) { // todo: get_gamma_nnz return 0; From a28d9a6e69d7f44414401412519259eebd04371e Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 11 Mar 2021 22:06:10 -0500 Subject: [PATCH 139/249] activate workaround for problems with new GPU code neighbor lists --- lib/gpu/geryon/nvd_device.h | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/lib/gpu/geryon/nvd_device.h b/lib/gpu/geryon/nvd_device.h index 52b2ed478e..87d5faaf48 100644 --- a/lib/gpu/geryon/nvd_device.h +++ b/lib/gpu/geryon/nvd_device.h @@ -24,6 +24,10 @@ #ifndef NVD_DEVICE #define NVD_DEVICE +// workaround after GPU package Feb2021 update +// todo: make new neighbor code work with CUDA +#define LAL_USE_OLD_NEIGHBOR + #include #include #include From b9028a07bf7967bc4af66f821f03c45f920727b9 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 11 Mar 2021 22:09:50 -0500 Subject: [PATCH 140/249] bugfix --- src/MLIAP/mliap_model_nn.cpp | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/src/MLIAP/mliap_model_nn.cpp b/src/MLIAP/mliap_model_nn.cpp index f9d9e5b4b7..2bf75385b4 100644 --- a/src/MLIAP/mliap_model_nn.cpp +++ b/src/MLIAP/mliap_model_nn.cpp @@ -378,7 +378,7 @@ void MLIAPModelNN::compute_gradients(MLIAPData* data) egradient is derivative of energy w.r.t. parameters ---------------------------------------------------------------------- */ -void MLIAPModelNN::compute_gradgrads(class MLIAPData /* *data */) +void MLIAPModelNN::compute_gradgrads(class MLIAPData * /*data*/) { error->all(FLERR,"compute_gradgrads not implemented"); } @@ -388,7 +388,7 @@ void MLIAPModelNN::compute_gradgrads(class MLIAPData /* *data */) egradient is derivative of energy w.r.t. parameters ---------------------------------------------------------------------- */ -void MLIAPModelNN::compute_force_gradients(class MLIAPData /* *data */) +void MLIAPModelNN::compute_force_gradients(class MLIAPData * /*data*/) { error->all(FLERR,"compute_force_gradients not implemented"); } @@ -397,7 +397,7 @@ void MLIAPModelNN::compute_force_gradients(class MLIAPData /* *data */) count the number of non-zero entries in gamma matrix ---------------------------------------------------------------------- */ -int MLIAPModelNN::get_gamma_nnz(class MLIAPData /* *data */) +int MLIAPModelNN::get_gamma_nnz(class MLIAPData * /*data*/) { // todo: get_gamma_nnz return 0; From 1dd69a3c0099e2bcad86eac8ea60208903193cad Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 12 Mar 2021 11:44:34 -0500 Subject: [PATCH 141/249] avoid warnings when processing embedded docs with doxygen --- src/arg_info.h | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/src/arg_info.h b/src/arg_info.h index 1a1114f6de..f1328985a5 100644 --- a/src/arg_info.h +++ b/src/arg_info.h @@ -67,14 +67,14 @@ namespace LAMMPS_NS { /*! get dimension of reference * * This will return either 0, 1, 2 depending on whether the - * reference has no, one or two "[]" postfixes. + * reference has no, one or two "[{number}]" postfixes. * * \return integer with the dimensionality of the reference */ int get_dim() const { return dim; } /*! get index of first dimension * - * This will return the in the first "[]" + * This will return the number in the first "[{number}]" * postfix or 0 if there is no postfix. * * \return integer with index or the postfix or 0 */ @@ -82,7 +82,7 @@ namespace LAMMPS_NS { /*! get index of second dimension * - * This will return the in the second "[]" + * This will return the number in the second "[{number}]" * postfix or -1 if there is no second postfix. * * \return integer with index of the postfix or -1 */ From a689c190476ec9a8f2e73793d90fd92b493b0820 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Wed, 10 Mar 2021 11:34:55 -0500 Subject: [PATCH 142/249] Refactor MEAMC potential file reader --- src/USER-MEAMC/meam.h | 37 ++-- src/USER-MEAMC/pair_meamc.cpp | 372 ++++++++++++++-------------------- src/USER-MEAMC/pair_meamc.h | 9 +- 3 files changed, 177 insertions(+), 241 deletions(-) diff --git a/src/USER-MEAMC/meam.h b/src/USER-MEAMC/meam.h index b974ce5bc8..e87a7bfda5 100644 --- a/src/USER-MEAMC/meam.h +++ b/src/USER-MEAMC/meam.h @@ -18,6 +18,7 @@ #include #include +#include #define maxelt 5 @@ -242,29 +243,29 @@ public: // only use single-element lattices if single=true // return false on failure // return true and set lat on success - static bool str_to_lat(const char* str, bool single, lattice_t& lat) + static bool str_to_lat(const std::string & str, bool single, lattice_t& lat) { - if (strcmp(str,"fcc") == 0) lat = FCC; - else if (strcmp(str,"bcc") == 0) lat = BCC; - else if (strcmp(str,"hcp") == 0) lat = HCP; - else if (strcmp(str,"dim") == 0) lat = DIM; - else if (strcmp(str,"dia") == 0) lat = DIA; - else if (strcmp(str,"dia3") == 0) lat = DIA3; - else if (strcmp(str,"lin") == 0) lat = LIN; - else if (strcmp(str,"zig") == 0) lat = ZIG; - else if (strcmp(str,"tri") == 0) lat = TRI; + if (str == "fcc") lat = FCC; + else if (str == "bcc") lat = BCC; + else if (str == "hcp") lat = HCP; + else if (str == "dim") lat = DIM; + else if (str == "dia") lat = DIA; + else if (str == "dia3") lat = DIA3; + else if (str == "lin") lat = LIN; + else if (str == "zig") lat = ZIG; + else if (str == "tri") lat = TRI; else { if (single) return false; - if (strcmp(str,"b1") == 0) lat = B1; - else if (strcmp(str,"c11") == 0) lat = C11; - else if (strcmp(str,"l12") == 0) lat = L12; - else if (strcmp(str,"b2") == 0) lat = B2; - else if (strcmp(str,"ch4") == 0) lat = CH4; - else if (strcmp(str,"lin") == 0) lat =LIN; - else if (strcmp(str,"zig") == 0) lat = ZIG; - else if (strcmp(str,"tri") == 0) lat = TRI; + if (str == "b1") lat = B1; + else if (str == "c11") lat = C11; + else if (str == "l12") lat = L12; + else if (str == "b2") lat = B2; + else if (str == "ch4") lat = CH4; + else if (str == "lin") lat =LIN; + else if (str == "zig") lat = ZIG; + else if (str == "tri") lat = TRI; else return false; } return true; diff --git a/src/USER-MEAMC/pair_meamc.cpp b/src/USER-MEAMC/pair_meamc.cpp index b9738f779d..0e666a2b11 100644 --- a/src/USER-MEAMC/pair_meamc.cpp +++ b/src/USER-MEAMC/pair_meamc.cpp @@ -18,6 +18,7 @@ #include "pair_meamc.h" #include +#include #include "meam.h" #include "atom.h" @@ -28,6 +29,8 @@ #include "neigh_request.h" #include "memory.h" #include "error.h" +#include "potential_file_reader.h" +#include "tokenizer.h" using namespace LAMMPS_NS; @@ -54,8 +57,6 @@ PairMEAMC::PairMEAMC(LAMMPS *lmp) : Pair(lmp) allocated = 0; nelements = 0; - elements = nullptr; - mass = nullptr; meam_inst = new MEAM(memory); scale = nullptr; @@ -74,10 +75,6 @@ PairMEAMC::~PairMEAMC() { delete meam_inst; - for (int i = 0; i < nelements; i++) delete [] elements[i]; - delete [] elements; - delete [] mass; - if (allocated) { memory->destroy(setflag); memory->destroy(cutsq); @@ -192,7 +189,7 @@ void PairMEAMC::allocate() global settings ------------------------------------------------------------------------- */ -void PairMEAMC::settings(int narg, char **/*arg*/) +void PairMEAMC::settings(int narg, char ** /*arg*/) { if (narg != 0) error->all(FLERR,"Illegal pair_style command"); } @@ -247,9 +244,8 @@ void PairMEAMC::coeff(int narg, char **arg) // elements = list of unique element names if (nelements) { - for (int i = 0; i < nelements; i++) delete [] elements[i]; - delete [] elements; - delete [] mass; + elements.clear(); + mass.clear(); } nelements = paridx - 3; @@ -258,13 +254,10 @@ void PairMEAMC::coeff(int narg, char **arg) error->all(FLERR,fmt::format("Too many elements extracted from MEAM " "library (current limit: {}). Increase " "'maxelt' in meam.h and recompile.", maxelt)); - elements = new char*[nelements]; - mass = new double[nelements]; for (int i = 0; i < nelements; i++) { - n = strlen(arg[i+3]) + 1; - elements[i] = new char[n]; - strcpy(elements[i],arg[i+3]); + elements.push_back(arg[i+3]); + mass.push_back(0.0); } // read MEAM library and parameter files @@ -281,7 +274,7 @@ void PairMEAMC::coeff(int narg, char **arg) m = i - (4+nelements) + 1; int j; for (j = 0; j < nelements; j++) - if (strcmp(arg[i],elements[j]) == 0) break; + if (elements[j] == arg[i]) break; if (j < nelements) map[m] = j; else if (strcmp(arg[i],"NULL") == 0) map[m] = -1; else error->all(FLERR,"Incorrect args for pair coefficients"); @@ -358,272 +351,214 @@ double PairMEAMC::init_one(int i, int j) void PairMEAMC::read_files(const std::string &globalfile, const std::string &userfile) { + read_global_meamc_file(globalfile); + read_user_meamc_file(userfile); +} + +/* ---------------------------------------------------------------------- */ + +void PairMEAMC::read_global_meamc_file(const std::string &globalfile) +{ + // allocate parameter arrays + std::vector lat(nelements); + std::vector ielement(nelements); + std::vector ibar(nelements); + std::vector z(nelements); + std::vector atwt(nelements); + std::vector alpha(nelements); + std::vector b0(nelements); + std::vector b1(nelements); + std::vector b2(nelements); + std::vector b3(nelements); + std::vector alat(nelements); + std::vector esub(nelements); + std::vector asub(nelements); + std::vector t0(nelements); + std::vector t1(nelements); + std::vector t2(nelements); + std::vector t3(nelements); + std::vector rozero(nelements); + std::vector found(nelements, false); + // open global meamf file on proc 0 - FILE *fp; if (comm->me == 0) { - fp = utils::open_potential(globalfile,lmp,nullptr); - if (fp == nullptr) - error->one(FLERR,fmt::format("Cannot open MEAM potential file {}", - globalfile)); - } + PotentialFileReader reader(lmp, globalfile, "MEAM", " library"); + char * line; - // allocate parameter arrays - - int params_per_line = 19; - - lattice_t *lat = new lattice_t[nelements]; - int *ielement = new int[nelements]; - int *ibar = new int[nelements]; - double *z = new double[nelements]; - double *atwt = new double[nelements]; - double *alpha = new double[nelements]; - double *b0 = new double[nelements]; - double *b1 = new double[nelements]; - double *b2 = new double[nelements]; - double *b3 = new double[nelements]; - double *alat = new double[nelements]; - double *esub = new double[nelements]; - double *asub = new double[nelements]; - double *t0 = new double[nelements]; - double *t1 = new double[nelements]; - double *t2 = new double[nelements]; - double *t3 = new double[nelements]; - double *rozero = new double[nelements]; - - bool *found = new bool[nelements]; - for (int i = 0; i < nelements; i++) found[i] = false; - - // read each set of params from global MEAM file - // one set of params can span multiple lines - // store params if element name is in element list - // if element name appears multiple times, only store 1st entry - - if (comm->me == 0) { + const int params_per_line = 19; int nset = 0; - char **words = new char*[params_per_line+1]; - char line[MAXLINE]; - while (1) { - char *ptr; - ptr = fgets(line,MAXLINE,fp); - if (ptr == nullptr) { - fclose(fp); - break; + + while ((line = reader.next_line(params_per_line))) { + try { + ValueTokenizer values(line, "' \t\n\r\f"); + + // read each set of params from global MEAM file + // one set of params can span multiple lines + // store params if element name is in element list + // if element name appears multiple times, only store 1st entry + std::string element = values.next_string(); + + // skip if element name isn't in element list + + int index; + for (index = 0; index < nelements; index++) + if (elements[index] == element) break; + if (index == nelements) continue; + + // skip if element already appeared (technically error in library file, but always ignored) + + if (found[index]) continue; + found[index] = true; + + // map lat string to an integer + std::string lattice_type = values.next_string(); + + if (!MEAM::str_to_lat(lattice_type.c_str(), true, lat[index])) + error->one(FLERR,fmt::format("Unrecognized lattice type in MEAM " + "library file: {}", lattice_type)); + + // store parameters + + z[index] = values.next_double(); + ielement[index] = values.next_double(); + atwt[index] = values.next_double(); + alpha[index] = values.next_double(); + b0[index] = values.next_double(); + b1[index] = values.next_double(); + b2[index] = values.next_double(); + b3[index] = values.next_double(); + alat[index] = values.next_double(); + esub[index] = values.next_double(); + asub[index] = values.next_double(); + t0[index] = values.next_double(); + t1[index] = values.next_double(); + t2[index] = values.next_double(); + t3[index] = values.next_double(); + rozero[index] = values.next_double(); + ibar[index] = values.next_double(); + + if (!isone(t0[index])) + error->one(FLERR,"Unsupported parameter in MEAM library file: t0!=1"); + + // z given is ignored: if this is mismatched, we definitely won't do what the user said -> fatal error + if (z[index] != MEAM::get_Zij(lat[index])) + error->one(FLERR,"Mismatched parameter in MEAM library file: z!=lat"); + + nset++; + } catch (TokenizerException &e) { + error->one(FLERR, e.what()); } - - // strip comment, skip line if blank - - if ((ptr = strchr(line,'#'))) *ptr = '\0'; - int nwords = utils::count_words(line); - if (nwords == 0) continue; - - // concatenate additional lines until have params_per_line words - - while (nwords < params_per_line) { - int n = strlen(line); - ptr = fgets(&line[n],MAXLINE-n,fp); - if (ptr == nullptr) { - fclose(fp); - break; - } - if ((ptr = strchr(line,'#'))) *ptr = '\0'; - nwords = utils::count_words(line); - } - - if (nwords != params_per_line) - error->one(FLERR,"Incorrect format in MEAM library file"); - - // words = ptrs to all words in line - // strip single and double quotes from words - - nwords = 0; - words[nwords++] = strtok(line,"' \t\n\r\f"); - while ((words[nwords++] = strtok(nullptr,"' \t\n\r\f"))) continue; - - // skip if element name isn't in element list - - int index; - for (index = 0; index < nelements; index++) - if (strcmp(words[0],elements[index]) == 0) break; - if (index == nelements) continue; - - // skip if element already appeared (technically error in library file, but always ignored) - - if (found[index] == true) continue; - found[index] = true; - - // map lat string to an integer - - if (!MEAM::str_to_lat(words[1], true, lat[index])) - error->one(FLERR,fmt::format("Unrecognized lattice type in MEAM " - "library file: {}", words[1])); - - // store parameters - - z[index] = atof(words[2]); - ielement[index] = atoi(words[3]); - atwt[index] = atof(words[4]); - alpha[index] = atof(words[5]); - b0[index] = atof(words[6]); - b1[index] = atof(words[7]); - b2[index] = atof(words[8]); - b3[index] = atof(words[9]); - alat[index] = atof(words[10]); - esub[index] = atof(words[11]); - asub[index] = atof(words[12]); - t0[index] = atof(words[13]); - t1[index] = atof(words[14]); - t2[index] = atof(words[15]); - t3[index] = atof(words[16]); - rozero[index] = atof(words[17]); - ibar[index] = atoi(words[18]); - - if (!isone(t0[index])) - error->one(FLERR,"Unsupported parameter in MEAM library file: t0!=1"); - - // z given is ignored: if this is mismatched, we definitely won't do what the user said -> fatal error - if (z[index] != MEAM::get_Zij(lat[index])) - error->one(FLERR,"Mismatched parameter in MEAM library file: z!=lat"); - - nset++; } // error if didn't find all elements in file if (nset != nelements) { - char str[128] = "Did not find all elements in MEAM library file, missing:"; + std::string msg = "Did not find all elements in MEAM library file, missing:"; for (int i = 0; i < nelements; i++) if (!found[i]) { - strcat(str," "); - strcat(str,elements[i]); + msg += " "; + msg += elements[i]; } - error->one(FLERR,str); + error->one(FLERR,msg); } - - delete [] words; } // distribute complete parameter sets - MPI_Bcast(lat, nelements, MPI_INT, 0, world); - MPI_Bcast(ielement, nelements, MPI_INT, 0, world); - MPI_Bcast(ibar, nelements, MPI_INT, 0, world); - MPI_Bcast(z, nelements, MPI_DOUBLE, 0, world); - MPI_Bcast(atwt, nelements, MPI_DOUBLE, 0, world); - MPI_Bcast(alpha, nelements, MPI_DOUBLE, 0, world); - MPI_Bcast(b0, nelements, MPI_DOUBLE, 0, world); - MPI_Bcast(b1, nelements, MPI_DOUBLE, 0, world); - MPI_Bcast(b2, nelements, MPI_DOUBLE, 0, world); - MPI_Bcast(b3, nelements, MPI_DOUBLE, 0, world); - MPI_Bcast(alat, nelements, MPI_DOUBLE, 0, world); - MPI_Bcast(esub, nelements, MPI_DOUBLE, 0, world); - MPI_Bcast(asub, nelements, MPI_DOUBLE, 0, world); - MPI_Bcast(t0, nelements, MPI_DOUBLE, 0, world); - MPI_Bcast(t1, nelements, MPI_DOUBLE, 0, world); - MPI_Bcast(t2, nelements, MPI_DOUBLE, 0, world); - MPI_Bcast(t3, nelements, MPI_DOUBLE, 0, world); - MPI_Bcast(rozero, nelements, MPI_DOUBLE, 0, world); + MPI_Bcast(lat.data(), nelements, MPI_INT, 0, world); + MPI_Bcast(ielement.data(), nelements, MPI_INT, 0, world); + MPI_Bcast(ibar.data(), nelements, MPI_INT, 0, world); + MPI_Bcast(z.data(), nelements, MPI_DOUBLE, 0, world); + MPI_Bcast(atwt.data(), nelements, MPI_DOUBLE, 0, world); + MPI_Bcast(alpha.data(), nelements, MPI_DOUBLE, 0, world); + MPI_Bcast(b0.data(), nelements, MPI_DOUBLE, 0, world); + MPI_Bcast(b1.data(), nelements, MPI_DOUBLE, 0, world); + MPI_Bcast(b2.data(), nelements, MPI_DOUBLE, 0, world); + MPI_Bcast(b3.data(), nelements, MPI_DOUBLE, 0, world); + MPI_Bcast(alat.data(), nelements, MPI_DOUBLE, 0, world); + MPI_Bcast(esub.data(), nelements, MPI_DOUBLE, 0, world); + MPI_Bcast(asub.data(), nelements, MPI_DOUBLE, 0, world); + MPI_Bcast(t0.data(), nelements, MPI_DOUBLE, 0, world); + MPI_Bcast(t1.data(), nelements, MPI_DOUBLE, 0, world); + MPI_Bcast(t2.data(), nelements, MPI_DOUBLE, 0, world); + MPI_Bcast(t3.data(), nelements, MPI_DOUBLE, 0, world); + MPI_Bcast(rozero.data(), nelements, MPI_DOUBLE, 0, world); // pass element parameters to MEAM package - meam_inst->meam_setup_global(nelements,lat,ielement,atwt,alpha,b0,b1,b2,b3, - alat,esub,asub,t0,t1,t2,t3,rozero,ibar); + meam_inst->meam_setup_global(nelements, lat.data(), ielement.data(), atwt.data(), + alpha.data(), b0.data(), b1.data(), b2.data(), b3.data(), + alat.data(), esub.data(), asub.data(), t0.data(), t1.data(), + t2.data(), t3.data(), rozero.data(), ibar.data()); // set element masses for (int i = 0; i < nelements; i++) mass[i] = atwt[i]; +} - // clean-up memory - - delete [] lat; - delete [] ielement; - delete [] ibar; - delete [] z; - delete [] atwt; - delete [] alpha; - delete [] b0; - delete [] b1; - delete [] b2; - delete [] b3; - delete [] alat; - delete [] esub; - delete [] asub; - delete [] t0; - delete [] t1; - delete [] t2; - delete [] t3; - delete [] rozero; - delete [] found; +/* ---------------------------------------------------------------------- */ +void PairMEAMC::read_user_meamc_file(const std::string &userfile) +{ // done if user param file is "NULL" if (userfile == "NULL") return; // open user param file on proc 0 + std::shared_ptr reader; + if (comm->me == 0) { - fp = utils::open_potential(userfile,lmp,nullptr); - if (fp == nullptr) - error->one(FLERR,fmt::format("Cannot open MEAM potential file {}", - userfile)); + reader = std::make_shared(lmp, userfile, "MEAM"); } // read settings // pass them one at a time to MEAM package // match strings to list of corresponding ints + char * line = nullptr; + char buffer[MAXLINE]; - int maxparams = 6; - char **params = new char*[maxparams]; while (1) { int which; int nindex, index[3]; double value; - char line[MAXLINE]; int nline; - char *ptr; if (comm->me == 0) { - ptr = fgets(line,MAXLINE,fp); - if (ptr == nullptr) { - fclose(fp); + line = reader->next_line(); + if (line == nullptr) { nline = -1; } else nline = strlen(line) + 1; + } else { + line = buffer; } + MPI_Bcast(&nline,1,MPI_INT,0,world); if (nline<0) break; MPI_Bcast(line,nline,MPI_CHAR,0,world); - // strip comment, skip line if blank - - if ((ptr = strchr(line,'#'))) *ptr = '\0'; - if (utils::count_words(line) == 0) continue; - - // params = ptrs to all fields in line - - int nparams = 0; - params[nparams++] = strtok(line,"=(), '\t\n\r\f"); - while (nparams < maxparams && - (params[nparams++] = strtok(nullptr,"=(), '\t\n\r\f"))) - continue; - nparams--; + ValueTokenizer values(line, "=(), '\t\n\r\f"); + int nparams = values.count(); + std::string keyword = values.next_string(); for (which = 0; which < nkeywords; which++) - if (strcmp(params[0],keywords[which]) == 0) break; + if (keyword == keywords[which]) break; if (which == nkeywords) error->all(FLERR,fmt::format("Keyword {} in MEAM parameter file not " - "recognized", params[0])); + "recognized", keyword)); nindex = nparams - 2; - for (int i = 0; i < nindex; i++) index[i] = atoi(params[i+1]) - 1; + for (int i = 0; i < nindex; i++) index[i] = values.next_int() - 1; // map lattce_meam value to an integer - if (which == 4) { + std::string lattice_type = values.next_string(); lattice_t latt; - if (!MEAM::str_to_lat(params[nparams-1], false, latt)) + if (!MEAM::str_to_lat(lattice_type, false, latt)) error->all(FLERR, fmt::format("Unrecognized lattice type in MEAM " - "parameter file: {}", params[nparams-1])); + "parameter file: {}", lattice_type)); value = latt; } - else value = atof(params[nparams-1]); + else value = values.next_double(); // pass single setting to MEAM package @@ -634,13 +569,10 @@ void PairMEAMC::read_files(const std::string &globalfile, "is out of range (please report a bug)", "expected more indices", "has out of range element index"}; - char str[256]; if ((errorflag < 0) || (errorflag > 3)) errorflag = 0; - snprintf(str,256,"Error in MEAM parameter file: keyword %s %s",params[0],descr[errorflag]); - error->all(FLERR,str); + error->all(FLERR, fmt::format("Error in MEAM parameter file: keyword {} {}", keyword, descr[errorflag])); } } - delete [] params; } /* ---------------------------------------------------------------------- */ diff --git a/src/USER-MEAMC/pair_meamc.h b/src/USER-MEAMC/pair_meamc.h index 9cbda8f6ad..6bf6923869 100644 --- a/src/USER-MEAMC/pair_meamc.h +++ b/src/USER-MEAMC/pair_meamc.h @@ -22,7 +22,8 @@ PairStyle(meam,PairMEAMC) #define LMP_PAIR_MEAMC_H #include "pair.h" - +#include +#include namespace LAMMPS_NS { @@ -48,14 +49,16 @@ class PairMEAMC : public Pair { class MEAM *meam_inst; double cutmax; // max cutoff for all elements int nelements; // # of unique elements - char **elements; // names of unique elements - double *mass; // mass of each element + std::vector elements; // names of unique elements + std::vector mass; // mass of each element int *map; // mapping from atom types (1-indexed) to elements (1-indexed) double **scale; // scaling factor for adapt void allocate(); void read_files(const std::string &, const std::string &); + void read_global_meamc_file(const std::string &); + void read_user_meamc_file(const std::string &); void neigh_strip(int, int *, int *, int **); }; From ec2be3f8bcf0913eba04d6e5a725edd74917e787 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 13 Mar 2021 13:01:47 -0500 Subject: [PATCH 143/249] add preset for Intel's new oneAPI LLVM based compiler --- cmake/presets/oneapi.cmake | 18 ++++++++++++++++++ doc/src/Build_basics.rst | 8 ++++++-- doc/src/Howto_cmake.rst | 8 ++++---- 3 files changed, 28 insertions(+), 6 deletions(-) create mode 100644 cmake/presets/oneapi.cmake diff --git a/cmake/presets/oneapi.cmake b/cmake/presets/oneapi.cmake new file mode 100644 index 0000000000..d45fc253c1 --- /dev/null +++ b/cmake/presets/oneapi.cmake @@ -0,0 +1,18 @@ +# preset that will enable Intel compilers with support for MPI and OpenMP (on Linux boxes) + +set(CMAKE_CXX_COMPILER "icpx" CACHE STRING "" FORCE) +set(CMAKE_C_COMPILER "icx" CACHE STRING "" FORCE) +set(CMAKE_Fortran_COMPILER "ifort" CACHE STRING "" FORCE) +set(MPI_CXX "icpx" CACHE STRING "" FORCE) +set(MPI_CXX_COMPILER "mpicxx" CACHE STRING "" FORCE) +unset(HAVE_OMP_H_INCLUDE CACHE) + +set(OpenMP_C "icx" CACHE STRING "" FORCE) +set(OpenMP_C_FLAGS "-qopenmp" CACHE STRING "" FORCE) +set(OpenMP_C_LIB_NAMES "omp" CACHE STRING "" FORCE) +set(OpenMP_CXX "icpx" CACHE STRING "" FORCE) +set(OpenMP_CXX_FLAGS "-qopenmp" CACHE STRING "" FORCE) +set(OpenMP_CXX_LIB_NAMES "omp" CACHE STRING "" FORCE) +set(OpenMP_Fortran_FLAGS "-qopenmp" CACHE STRING "" FORCE) +set(OpenMP_omp_LIBRARY "libiomp5.so" CACHE PATH "" FORCE) + diff --git a/doc/src/Build_basics.rst b/doc/src/Build_basics.rst index 5e2235e29b..3d0fa6f874 100644 --- a/doc/src/Build_basics.rst +++ b/doc/src/Build_basics.rst @@ -234,6 +234,8 @@ LAMMPS. cmake ../cmake -DCMAKE_C_COMPILER=gcc -DCMAKE_CXX_COMPILER=g++ -DCMAKE_Fortran_COMPILER=gfortran # Building with Intel Compilers: cmake ../cmake -DCMAKE_C_COMPILER=icc -DCMAKE_CXX_COMPILER=icpc -DCMAKE_Fortran_COMPILER=ifort + # Building with Intel oneAPI Compilers: + cmake ../cmake -DCMAKE_C_COMPILER=icx -DCMAKE_CXX_COMPILER=icpx -DCMAKE_Fortran_COMPILER=ifort # Building with LLVM/Clang Compilers: cmake ../cmake -DCMAKE_C_COMPILER=clang -DCMAKE_CXX_COMPILER=clang++ -DCMAKE_Fortran_COMPILER=flang # Building with PGI/Nvidia Compilers: @@ -243,8 +245,10 @@ LAMMPS. provided that can be loaded with `-C ../cmake/presets/clang.cmake`. Similarly, `-C ../cmake/presets/intel.cmake` should switch the compiler - toolchain to the Intel compilers and `-C ../cmake/presets/pgi.cmake` - should switch the compiler to the PGI compilers. + toolchain to the legacy Intel compilers, `-C ../cmake/presets/oneapi.cmake` + will switch to the LLVM based oneAPI Intel compilers, + and `-C ../cmake/presets/pgi.cmake` + will switch the compiler to the PGI compilers. In addition you can set ``CMAKE_TUNE_FLAGS`` to specifically add compiler flags to tune for optimal performance on given hosts. By diff --git a/doc/src/Howto_cmake.rst b/doc/src/Howto_cmake.rst index c23113b0a5..655c90bfd9 100644 --- a/doc/src/Howto_cmake.rst +++ b/doc/src/Howto_cmake.rst @@ -411,10 +411,10 @@ interface (``ccmake`` or ``cmake-gui``). .. note:: Using a preset to select a compiler package (``clang.cmake``, - ``gcc.cmake``, or ``intel.cmake``) are an exception to the option - of updating the configuration incrementally, as they will trigger - a reset of cached internal CMake settings and thus reset them to - their default values. + ``gcc.cmake``, ``intel.cmake``, ``oneapi.cmake``, or ``pgi.cmake``) + are an exception to the mechanism of updating the configuration incrementally, + as they will trigger a reset of cached internal CMake settings and thus + reset settings to their default values. Compilation and build targets ----------------------------- From 5f3649ed957d000d39e11b6eb546c2b013b409d3 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 13 Mar 2021 15:48:22 -0500 Subject: [PATCH 144/249] correctly process strings with DOS-style CR-LF in lammps_commands_string() --- src/library.cpp | 17 +++++++++++------ unittest/c-library/test_library_commands.cpp | 20 ++++++++++++++++++++ 2 files changed, 31 insertions(+), 6 deletions(-) diff --git a/src/library.cpp b/src/library.cpp index 2a7bbf07b3..78132de37d 100644 --- a/src/library.cpp +++ b/src/library.cpp @@ -495,11 +495,15 @@ void lammps_commands_string(void *handle, const char *str) { LAMMPS *lmp = (LAMMPS *) handle; - // make copy of str so can strtok() it + // copy str and convert from CR-LF (DOS-style) to LF (Unix style) line + int n = strlen(str); + char *ptr, *copy = new char[n+1]; - int n = strlen(str) + 1; - char *copy = new char[n]; - strcpy(copy,str); + for (ptr = copy; *str != '\0'; ++str) { + if ((str[0] == '\r') && (str[1] == '\n')) continue; + *ptr++ = *str; + } + *ptr = '\0'; BEGIN_CAPTURE { @@ -507,8 +511,9 @@ void lammps_commands_string(void *handle, const char *str) lmp->error->all(FLERR,"Library error: issuing LAMMPS command during run"); } - char *ptr = copy; - for (int i=0; i < n-1; ++i) { + n = strlen(copy); + ptr = copy; + for (int i=0; i < n; ++i) { // handle continuation character as last character in line or string if ((copy[i] == '&') && (copy[i+1] == '\n')) diff --git a/unittest/c-library/test_library_commands.cpp b/unittest/c-library/test_library_commands.cpp index d9c750975d..6c52232a8e 100644 --- a/unittest/c-library/test_library_commands.cpp +++ b/unittest/c-library/test_library_commands.cpp @@ -118,4 +118,24 @@ TEST_F(LibraryCommands, from_string) lammps_commands_string(lmp, cmds.c_str()); if (!verbose) ::testing::internal::GetCapturedStdout(); EXPECT_EQ(lammps_get_natoms(lmp), 2); + + // repeat test with DOS/Windows style CR-LF line endings + if (!verbose) ::testing::internal::CaptureStdout(); + lammps_command(lmp, "clear"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + + cmds.clear(); + for (unsigned int i = 0; i < sizeof(demo_input) / sizeof(char *); ++i) { + cmds += demo_input[i]; + cmds += "\r\n"; + } + for (unsigned int i = 0; i < sizeof(cont_input) / sizeof(char *); ++i) { + cmds += cont_input[i]; + cmds += "\r\n"; + } + EXPECT_EQ(lammps_get_natoms(lmp), 0); + if (!verbose) ::testing::internal::CaptureStdout(); + lammps_commands_string(lmp, cmds.c_str()); + if (!verbose) ::testing::internal::GetCapturedStdout(); + EXPECT_EQ(lammps_get_natoms(lmp), 2); }; From 882b221a1778118c4fd5b8d166f84d2648f5b5ae Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 13 Mar 2021 17:35:49 -0500 Subject: [PATCH 145/249] rename arg,narg,maxarg to avoid shadowing in command() function --- src/read_data.cpp | 30 +++++++++++++++--------------- src/read_data.h | 4 ++-- 2 files changed, 17 insertions(+), 17 deletions(-) diff --git a/src/read_data.cpp b/src/read_data.cpp index e8eb90dcb1..98d47d5d93 100644 --- a/src/read_data.cpp +++ b/src/read_data.cpp @@ -73,8 +73,8 @@ ReadData::ReadData(LAMMPS *lmp) : Pointers(lmp) keyword = new char[MAXLINE]; style = new char[MAXLINE]; buffer = new char[CHUNK*MAXLINE]; - narg = maxarg = 0; - arg = nullptr; + ncoeffarg = maxcoeffarg = 0; + coeffarg = nullptr; fp = nullptr; // customize for new sections @@ -98,7 +98,7 @@ ReadData::~ReadData() delete [] keyword; delete [] style; delete [] buffer; - memory->sfree(arg); + memory->sfree(coeffarg); for (int i = 0; i < nfix; i++) { delete [] fix_header[i]; @@ -1760,9 +1760,9 @@ void ReadData::paircoeffs() next = strchr(buf,'\n'); *next = '\0'; parse_coeffs(buf,nullptr,1,2,toffset); - if (narg == 0) + if (ncoeffarg == 0) error->all(FLERR,"Unexpected empty line in PairCoeffs section"); - force->pair->coeff(narg,arg); + force->pair->coeff(ncoeffarg,coeffarg); buf = next + 1; } delete [] original; @@ -1787,9 +1787,9 @@ void ReadData::pairIJcoeffs() next = strchr(buf,'\n'); *next = '\0'; parse_coeffs(buf,nullptr,0,2,toffset); - if (narg == 0) + if (ncoeffarg == 0) error->all(FLERR,"Unexpected empty line in PairCoeffs section"); - force->pair->coeff(narg,arg); + force->pair->coeff(ncoeffarg,coeffarg); buf = next + 1; } delete [] original; @@ -1812,9 +1812,9 @@ void ReadData::bondcoeffs() next = strchr(buf,'\n'); *next = '\0'; parse_coeffs(buf,nullptr,0,1,boffset); - if (narg == 0) + if (ncoeffarg == 0) error->all(FLERR,"Unexpected empty line in BondCoeffs section"); - force->bond->coeff(narg,arg); + force->bond->coeff(ncoeffarg,coeffarg); buf = next + 1; } delete [] original; @@ -1839,8 +1839,8 @@ void ReadData::anglecoeffs(int which) if (which == 0) parse_coeffs(buf,nullptr,0,1,aoffset); else if (which == 1) parse_coeffs(buf,"bb",0,1,aoffset); else if (which == 2) parse_coeffs(buf,"ba",0,1,aoffset); - if (narg == 0) error->all(FLERR,"Unexpected empty line in AngleCoeffs section"); - force->angle->coeff(narg,arg); + if (ncoeffarg == 0) error->all(FLERR,"Unexpected empty line in AngleCoeffs section"); + force->angle->coeff(ncoeffarg,coeffarg); buf = next + 1; } delete [] original; @@ -1868,9 +1868,9 @@ void ReadData::dihedralcoeffs(int which) else if (which == 3) parse_coeffs(buf,"at",0,1,doffset); else if (which == 4) parse_coeffs(buf,"aat",0,1,doffset); else if (which == 5) parse_coeffs(buf,"bb13",0,1,doffset); - if (narg == 0) + if (ncoeffarg == 0) error->all(FLERR,"Unexpected empty line in DihedralCoeffs section"); - force->dihedral->coeff(narg,arg); + force->dihedral->coeff(ncoeffarg,coeffarg); buf = next + 1; } delete [] original; @@ -1894,8 +1894,8 @@ void ReadData::impropercoeffs(int which) *next = '\0'; if (which == 0) parse_coeffs(buf,nullptr,0,1,ioffset); else if (which == 1) parse_coeffs(buf,"aa",0,1,ioffset); - if (narg == 0) error->all(FLERR,"Unexpected empty line in ImproperCoeffs section"); - force->improper->coeff(narg,arg); + if (ncoeffarg == 0) error->all(FLERR,"Unexpected empty line in ImproperCoeffs section"); + force->improper->coeff(ncoeffarg,coeffarg); buf = next + 1; } delete [] original; diff --git a/src/read_data.h b/src/read_data.h index 84c098635a..68b40fc529 100644 --- a/src/read_data.h +++ b/src/read_data.h @@ -34,8 +34,8 @@ class ReadData : protected Pointers { int me,compressed; char *line,*keyword,*buffer,*style; FILE *fp; - char **arg; - int narg,maxarg; + char **coeffarg; + int ncoeffarg,maxcoeffarg; char argoffset1[8],argoffset2[8]; bigint id_offset, mol_offset; From e6def05178b00a65277c3552701309c9bd13826f Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 13 Mar 2021 17:36:22 -0500 Subject: [PATCH 146/249] refactor parse_coeffs() function to avoid calling strtok() --- src/read_data.cpp | 41 +++++++++++++++++++++++------------------ 1 file changed, 23 insertions(+), 18 deletions(-) diff --git a/src/read_data.cpp b/src/read_data.cpp index 98d47d5d93..4f7cf544a9 100644 --- a/src/read_data.cpp +++ b/src/read_data.cpp @@ -2053,7 +2053,7 @@ void ReadData::skip_lines(bigint n) } /* ---------------------------------------------------------------------- - parse a line of coeffs into words, storing them in narg,arg + parse a line of coeffs into words, storing them in ncoeffarg,coeffarg trim anything from '#' onward word strings remain in line, are not copied if addstr != nullptr, add addstr as extra arg for class2 angle/dihedral/improper @@ -2069,33 +2069,38 @@ void ReadData::parse_coeffs(char *line, const char *addstr, char *ptr; if ((ptr = strchr(line,'#'))) *ptr = '\0'; - narg = 0; - char *word = strtok(line," \t\n\r\f"); - while (word) { - if (narg == maxarg) { - maxarg += DELTA; - arg = (char **) - memory->srealloc(arg,maxarg*sizeof(char *),"read_data:arg"); + ncoeffarg = 0; + char *word = line; + char *end = line + strlen(line)+1; + + while (word < end) { + word += strspn(word," \t\r\n\f"); + word[strcspn(word," \t\r\n\f")] = '\0'; + if (strlen(word) == 0) break; + if (ncoeffarg == maxcoeffarg) { + maxcoeffarg += DELTA; + coeffarg = (char **) + memory->srealloc(coeffarg,maxcoeffarg*sizeof(char *),"read_data:coeffarg"); } - if (addstr && narg == 1 && !islower(word[0])) arg[narg++] = (char *) addstr; - arg[narg++] = word; - if (addstr && narg == 2 && islower(word[0])) arg[narg++] = (char *) addstr; - if (dupflag && narg == 1) arg[narg++] = word; - word = strtok(nullptr," \t\n\r\f"); + if (addstr && ncoeffarg == 1 && !islower(word[0])) coeffarg[ncoeffarg++] = (char *) addstr; + coeffarg[ncoeffarg++] = word; + if (addstr && ncoeffarg == 2 && islower(word[0])) coeffarg[ncoeffarg++] = (char *) addstr; + if (dupflag && ncoeffarg == 1) coeffarg[ncoeffarg++] = word; + word += strlen(word)+1; } // to avoid segfaults on empty lines - if (narg == 0) return; + if (ncoeffarg == 0) return; if (noffset) { - int value = utils::inumeric(FLERR,arg[0],false,lmp); + int value = utils::inumeric(FLERR,coeffarg[0],false,lmp); sprintf(argoffset1,"%d",value+offset); - arg[0] = argoffset1; + coeffarg[0] = argoffset1; if (noffset == 2) { - value = utils::inumeric(FLERR,arg[1],false,lmp); + value = utils::inumeric(FLERR,coeffarg[1],false,lmp); sprintf(argoffset2,"%d",value+offset); - arg[1] = argoffset2; + coeffarg[1] = argoffset2; } } } From 9c13361a17706508be371df66b3fa6acb149282b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 13 Mar 2021 18:33:42 -0500 Subject: [PATCH 147/249] avoid calling strtok() in group command --- src/group.cpp | 15 +++++++++------ 1 file changed, 9 insertions(+), 6 deletions(-) diff --git a/src/group.cpp b/src/group.cpp index e523fd9cf2..01e5a83060 100644 --- a/src/group.cpp +++ b/src/group.cpp @@ -303,18 +303,21 @@ void Group::assign(int narg, char **arg) else if (category == MOLECULE) tattribute = atom->molecule; else if (category == ID) tattribute = atom->tag; - char *ptr; + char *ptr,*end; tagint start,stop,delta; for (int iarg = 2; iarg < narg; iarg++) { delta = 1; - if (strchr(arg[iarg],':')) { - ptr = strtok(arg[iarg],":"); + ptr = arg[iarg]; + end = ptr + strlen(ptr)+1; + if (strchr(ptr,':')) { + ptr[strcspn(ptr,":")] = '\0'; start = utils::tnumeric(FLERR,ptr,false,lmp); - ptr = strtok(nullptr,":"); + ptr += strlen(ptr)+1; + if (strchr(ptr,':')) ptr[strcspn(ptr,":")] = '\0'; stop = utils::tnumeric(FLERR,ptr,false,lmp); - ptr = strtok(nullptr,":"); - if (ptr) delta = utils::tnumeric(FLERR,ptr,false,lmp); + ptr += strlen(ptr)+1; + if (ptr < end) delta = utils::tnumeric(FLERR,ptr,false,lmp); } else { start = stop = utils::tnumeric(FLERR,arg[iarg],false,lmp); } From 3183c4bdb7c18fda8ab9d2098355e73ddd7c522c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 13 Mar 2021 19:12:43 -0500 Subject: [PATCH 148/249] avoid calling strtok() when reading per-atom data in data files --- src/atom.cpp | 71 ++++++++++++++++++++++++++++++++++++---------------- 1 file changed, 49 insertions(+), 22 deletions(-) diff --git a/src/atom.cpp b/src/atom.cpp index fe260309e2..959bf39ddb 100644 --- a/src/atom.cpp +++ b/src/atom.cpp @@ -1114,13 +1114,13 @@ void Atom::data_atoms(int n, char *buf, tagint id_offset, tagint mol_offset, for (int i = 0; i < n; i++) { next = strchr(buf,'\n'); - values[0] = strtok(buf," \t\n\r\f"); - if (values[0] == nullptr) - error->all(FLERR,"Incorrect atom format in data file"); - for (m = 1; m < nwords; m++) { - values[m] = strtok(nullptr," \t\n\r\f"); - if (values[m] == nullptr) + for (m = 0; m < nwords; m++) { + buf += strspn(buf," \t\n\r\f"); + buf[strcspn(buf," \t\n\r\f")] = '\0'; + if (strlen(buf) == 0) error->all(FLERR,"Incorrect atom format in data file"); + values[m] = buf; + buf += strlen(buf)+1; } int imx = 0, imy = 0, imz = 0; @@ -1217,9 +1217,12 @@ void Atom::data_vels(int n, char *buf, tagint id_offset) for (int i = 0; i < n; i++) { next = strchr(buf,'\n'); - values[0] = strtok(buf," \t\n\r\f"); - for (j = 1; j < nwords; j++) - values[j] = strtok(nullptr," \t\n\r\f"); + for (j = 0; j < nwords; j++) { + buf += strspn(buf," \t\n\r\f"); + buf[strcspn(buf," \t\n\r\f")] = '\0'; + values[j] = buf; + buf += strlen(buf)+1; + } tagdata = ATOTAGINT(values[0]) + id_offset; if (tagdata <= 0 || tagdata > map_tag_max) @@ -1569,9 +1572,12 @@ void Atom::data_bonus(int n, char *buf, AtomVec *avec_bonus, tagint id_offset) for (int i = 0; i < n; i++) { next = strchr(buf,'\n'); - values[0] = strtok(buf," \t\n\r\f"); - for (j = 1; j < nwords; j++) - values[j] = strtok(nullptr," \t\n\r\f"); + for (j = 0; j < nwords; j++) { + buf += strspn(buf," \t\n\r\f"); + buf[strcspn(buf," \t\n\r\f")] = '\0'; + values[j] = buf; + buf += strlen(buf)+1; + } tagdata = ATOTAGINT(values[0]) + id_offset; if (tagdata <= 0 || tagdata > map_tag_max) @@ -1611,8 +1617,10 @@ void Atom::data_bodies(int n, char *buf, AtomVec *avec_body, tagint id_offset) // else skip values for (int i = 0; i < n; i++) { - if (i == 0) tagdata = ATOTAGINT(strtok(buf," \t\n\r\f")) + id_offset; - else tagdata = ATOTAGINT(strtok(nullptr," \t\n\r\f")) + id_offset; + buf += strspn(buf," \t\n\r\f"); + buf[strcspn(buf," \t\n\r\f")] = '\0'; + tagdata = utils::tnumeric(FLERR,buf,false,lmp) + id_offset; + buf += strlen(buf)+1; if (tagdata <= 0 || tagdata > map_tag_max) error->one(FLERR,"Invalid atom ID in Bodies section of data file"); @@ -1622,8 +1630,15 @@ void Atom::data_bodies(int n, char *buf, AtomVec *avec_body, tagint id_offset) else error->one(FLERR,"Duplicate atom ID in Bodies section of data file"); - ninteger = utils::inumeric(FLERR,strtok(nullptr," \t\n\r\f"),false,lmp); - ndouble = utils::inumeric(FLERR,strtok(nullptr," \t\n\r\f"),false,lmp); + buf += strspn(buf," \t\n\r\f"); + buf[strcspn(buf," \t\n\r\f")] = '\0'; + ninteger = utils::inumeric(FLERR,buf,false,lmp); + buf += strlen(buf)+1; + + buf += strspn(buf," \t\n\r\f"); + buf[strcspn(buf," \t\n\r\f")] = '\0'; + ndouble = utils::inumeric(FLERR,buf,false,lmp); + buf += strlen(buf)+1; if ((m = map(tagdata)) >= 0) { if (ninteger > maxint) { @@ -1637,17 +1652,29 @@ void Atom::data_bodies(int n, char *buf, AtomVec *avec_body, tagint id_offset) dvalues = new double[maxdouble]; } - for (j = 0; j < ninteger; j++) - ivalues[j] = utils::inumeric(FLERR,strtok(nullptr," \t\n\r\f"),false,lmp); - for (j = 0; j < ndouble; j++) - dvalues[j] = utils::numeric(FLERR,strtok(nullptr," \t\n\r\f"),false,lmp); + for (j = 0; j < ninteger; j++) { + buf += strspn(buf," \t\n\r\f"); + buf[strcspn(buf," \t\n\r\f")] = '\0'; + ivalues[j] = utils::inumeric(FLERR,buf,false,lmp); + buf += strlen(buf)+1; + } + + for (j = 0; j < ndouble; j++) { + buf += strspn(buf," \t\n\r\f"); + buf[strcspn(buf," \t\n\r\f")] = '\0'; + dvalues[j] = utils::numeric(FLERR,buf,false,lmp); + buf += strlen(buf)+1; + } avec_body->data_body(m,ninteger,ndouble,ivalues,dvalues); } else { nvalues = ninteger + ndouble; // number of values to skip - for (j = 0; j < nvalues; j++) - strtok(nullptr," \t\n\r\f"); + for (j = 0; j < nvalues; j++) { + buf += strspn(buf," \t\n\r\f"); + buf[strcspn(buf," \t\n\r\f")] = '\0'; + buf += strlen(buf)+1; + } } } From a1b26fdfc4de8b64a870002d0aca320fb5cc5449 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 13 Mar 2021 20:48:34 -0500 Subject: [PATCH 149/249] small unit test epsion tweaks for impropers --- unittest/force-styles/tests/improper-cvff.yaml | 2 +- unittest/force-styles/tests/improper-harmonic.yaml | 2 +- unittest/force-styles/tests/improper-hybrid.yaml | 2 +- unittest/force-styles/tests/mol-pair-lj_cubic.yaml | 2 +- 4 files changed, 4 insertions(+), 4 deletions(-) diff --git a/unittest/force-styles/tests/improper-cvff.yaml b/unittest/force-styles/tests/improper-cvff.yaml index 462b7e4427..8047efa9f4 100644 --- a/unittest/force-styles/tests/improper-cvff.yaml +++ b/unittest/force-styles/tests/improper-cvff.yaml @@ -1,7 +1,7 @@ --- lammps_version: 10 Feb 2021 date_generated: Wed Feb 24 19:35:14 202 -epsilon: 2.5e-13 +epsilon: 1e-11 prerequisites: ! | atom full improper cvff diff --git a/unittest/force-styles/tests/improper-harmonic.yaml b/unittest/force-styles/tests/improper-harmonic.yaml index 5daaa0c509..bd5c1bb534 100644 --- a/unittest/force-styles/tests/improper-harmonic.yaml +++ b/unittest/force-styles/tests/improper-harmonic.yaml @@ -1,7 +1,7 @@ --- lammps_version: 10 Feb 2021 date_generated: Wed Feb 24 19:35:15 202 -epsilon: 2.5e-13 +epsilon: 1e-11 prerequisites: ! | atom full improper harmonic diff --git a/unittest/force-styles/tests/improper-hybrid.yaml b/unittest/force-styles/tests/improper-hybrid.yaml index 0f00d56909..e86dcc329c 100644 --- a/unittest/force-styles/tests/improper-hybrid.yaml +++ b/unittest/force-styles/tests/improper-hybrid.yaml @@ -1,7 +1,7 @@ --- lammps_version: 10 Feb 2021 date_generated: Wed Feb 24 20:50:39 202 -epsilon: 2.5e-13 +epsilon: 2e-12 prerequisites: ! | atom full improper harmonic diff --git a/unittest/force-styles/tests/mol-pair-lj_cubic.yaml b/unittest/force-styles/tests/mol-pair-lj_cubic.yaml index 6d23998ad5..b0253a8fb0 100644 --- a/unittest/force-styles/tests/mol-pair-lj_cubic.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_cubic.yaml @@ -1,7 +1,7 @@ --- lammps_version: 30 Nov 2020 date_generated: Fri Dec 18 22:30:42 202 -epsilon: 1e-13 +epsilon: 2e-13 prerequisites: ! | atom full pair lj/cubic From 11386097c63916b81db20fb1d6527eac3c9dcc29 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 13 Mar 2021 21:00:09 -0500 Subject: [PATCH 150/249] avoid strtok() when reading variables from file --- src/variable.cpp | 8 ++++++-- 1 file changed, 6 insertions(+), 2 deletions(-) diff --git a/src/variable.cpp b/src/variable.cpp index 556633c4e0..5d23b4d1b5 100644 --- a/src/variable.cpp +++ b/src/variable.cpp @@ -5117,8 +5117,10 @@ int VarReader::read_scalar(char *str) if (n == 0) break; // end of file str[n-1] = '\0'; // strip newline if ((ptr = strchr(str,'#'))) *ptr = '\0'; // strip comment - if (strtok(str," \t\n\r\f") == nullptr) continue; // skip if blank + str += strspn(" \t\n\r\f"); // strip whitespace + str[strcspn(str," \t\n\r\f")] = '\0'; n = strlen(str) + 1; + if (n == 1) continue; // skip if blank break; } } @@ -5160,8 +5162,10 @@ int VarReader::read_peratom() if (n == 0) break; // end of file str[n-1] = '\0'; // strip newline if ((ptr = strchr(str,'#'))) *ptr = '\0'; // strip comment - if (strtok(str," \t\n\r\f") == nullptr) continue; // skip if blank + str += strspn(" \t\n\r\f"); // strip whitespace + str[strcspn(str," \t\n\r\f")] = '\0'; n = strlen(str) + 1; + if (n == 1) continue; // skip if blank break; } } From 7936a6296f12b635f0faa6cd629dc2aa6b01dab4 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 13 Mar 2021 22:51:53 -0500 Subject: [PATCH 151/249] simplify --- src/domain.cpp | 4 ++-- src/domain.h | 2 +- src/group.cpp | 17 ++++------------- 3 files changed, 7 insertions(+), 16 deletions(-) diff --git a/src/domain.cpp b/src/domain.cpp index 1becba5e0b..c6dee63221 100644 --- a/src/domain.cpp +++ b/src/domain.cpp @@ -1826,10 +1826,10 @@ void Domain::delete_region(int narg, char **arg) return -1 if no such region ------------------------------------------------------------------------- */ -int Domain::find_region(char *name) +int Domain::find_region(const std::string &name) { for (int iregion = 0; iregion < nregion; iregion++) - if (strcmp(name,regions[iregion]->id) == 0) return iregion; + if (name == regions[iregion]->id) return iregion; return -1; } diff --git a/src/domain.h b/src/domain.h index c3ea9e2bea..99349edb5d 100644 --- a/src/domain.h +++ b/src/domain.h @@ -130,7 +130,7 @@ class Domain : protected Pointers { void set_lattice(int, char **); void add_region(int, char **); void delete_region(int, char **); - int find_region(char *); + int find_region(const std::string &); void set_boundary(int, char **, int); void set_box(int, char **); void print_box(const std::string &); diff --git a/src/group.cpp b/src/group.cpp index e523fd9cf2..00677cca5a 100644 --- a/src/group.cpp +++ b/src/group.cpp @@ -66,10 +66,7 @@ Group::Group(LAMMPS *lmp) : Pointers(lmp) // create "all" group - char *str = (char *) "all"; - int n = strlen(str) + 1; - names[0] = new char[n]; - strcpy(names[0],str); + names[0] = utils::strdup("all"); ngroup = 1; } @@ -157,9 +154,7 @@ void Group::assign(int narg, char **arg) if (igroup == -1) { if (ngroup == MAX_GROUP) error->all(FLERR,"Too many groups"); igroup = find_unused(); - int n = strlen(arg[0]) + 1; - names[igroup] = new char[n]; - strcpy(names[igroup],arg[0]); + names[igroup] = utils::strdup(arg[0]); ngroup++; } @@ -563,9 +558,7 @@ void Group::create(char *name, int *flag) if (igroup == -1) { if (ngroup == MAX_GROUP) error->all(FLERR,"Too many groups"); igroup = find_unused(); - int n = strlen(name) + 1; - names[igroup] = new char[n]; - strcpy(names[igroup],name); + names[igroup] = utils::strdup(name); ngroup++; } @@ -602,9 +595,7 @@ int Group::find_or_create(const char *name) if (ngroup == MAX_GROUP) error->all(FLERR,"Too many groups"); igroup = find_unused(); - int n = strlen(name) + 1; - names[igroup] = new char[n]; - strcpy(names[igroup],name); + names[igroup] = utils::strdup(name); ngroup++; return igroup; From 0cdd433ecaeb1e13c14fd3aecc46018086df1551 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 13 Mar 2021 22:52:37 -0500 Subject: [PATCH 152/249] better error checking --- src/group.cpp | 6 ++++-- src/group.h | 2 +- 2 files changed, 5 insertions(+), 3 deletions(-) diff --git a/src/group.cpp b/src/group.cpp index 00677cca5a..765fe4d85d 100644 --- a/src/group.cpp +++ b/src/group.cpp @@ -99,6 +99,7 @@ void Group::assign(int narg, char **arg) // clear mask of each atom assigned to this group if (strcmp(arg[1],"delete") == 0) { + if (narg != 2) error->all(FLERR,"Illegal group command"); int igroup = find(arg[0]); if (igroup == -1) error->all(FLERR,"Could not find group delete group ID"); if (igroup == 0) error->all(FLERR,"Cannot delete group all"); @@ -183,7 +184,8 @@ void Group::assign(int narg, char **arg) } else if (strcmp(arg[1],"empty") == 0) { - ; // nothing to do here + if (narg != 2) error->all(FLERR,"Illegal group command"); + // nothing else to do here // style = type, molecule, id // add to group if atom matches type/molecule/id or condition @@ -546,7 +548,7 @@ void Group::assign(const std::string &groupcmd) add flagged atoms to a new or existing group ------------------------------------------------------------------------- */ -void Group::create(char *name, int *flag) +void Group::create(const char *name, int *flag) { int i; diff --git a/src/group.h b/src/group.h index 39c446d119..0c5a18384c 100644 --- a/src/group.h +++ b/src/group.h @@ -32,7 +32,7 @@ class Group : protected Pointers { ~Group(); void assign(int, char **); // assign atoms to a group void assign(const std::string &); // convenience function - void create(char *, int *); // add flagged atoms to a group + void create(const char *, int *); // add flagged atoms to a group int find(const std::string &); // lookup name in list of groups int find_or_create(const char *); // lookup name or create new group void write_restart(FILE *); From 9be96fb96a2e1d4bffbbdf444a7733079341ee13 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 13 Mar 2021 22:53:03 -0500 Subject: [PATCH 153/249] add unit test for groups --- unittest/commands/CMakeLists.txt | 4 + unittest/commands/test_groups.cpp | 280 ++++++++++++++++++++++++++++++ 2 files changed, 284 insertions(+) create mode 100644 unittest/commands/test_groups.cpp diff --git a/unittest/commands/CMakeLists.txt b/unittest/commands/CMakeLists.txt index 7a804820cb..ee0e89d7e9 100644 --- a/unittest/commands/CMakeLists.txt +++ b/unittest/commands/CMakeLists.txt @@ -7,6 +7,10 @@ add_executable(test_lattice_region test_lattice_region.cpp) target_link_libraries(test_lattice_region PRIVATE lammps GTest::GMock GTest::GTest) add_test(NAME LatticeRegion COMMAND test_lattice_region WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) +add_executable(test_groups test_groups.cpp) +target_link_libraries(test_groups PRIVATE lammps GTest::GMock GTest::GTest) +add_test(NAME Groups COMMAND test_groups WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) + add_executable(test_kim_commands test_kim_commands.cpp) if(KIM_EXTRA_UNITTESTS) if(CURL_FOUND) diff --git a/unittest/commands/test_groups.cpp b/unittest/commands/test_groups.cpp new file mode 100644 index 0000000000..19fe85c877 --- /dev/null +++ b/unittest/commands/test_groups.cpp @@ -0,0 +1,280 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://lammps.sandia.gov/, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include "lammps.h" + +#include "atom.h" +#include "domain.h" +#include "group.h" +#include "info.h" +#include "input.h" +#include "regrion.h" + +#include "gmock/gmock.h" +#include "gtest/gtest.h" + +#include +#include + +// whether to print verbose output (i.e. not capturing LAMMPS screen output). +bool verbose = false; + +#if defined(OMPI_MAJOR_VERSION) +const bool have_openmpi = true; +#else +const bool have_openmpi = false; +#endif + +using LAMMPS_NS::utils::split_words; + +namespace LAMMPS_NS { +using ::testing::ExitedWithCode; +using ::testing::MatchesRegex; +using ::testing::StrEq; + +#define TEST_FAILURE(errmsg, ...) \ + if (Info::has_exceptions()) { \ + ::testing::internal::CaptureStdout(); \ + ASSERT_ANY_THROW({__VA_ARGS__}); \ + auto mesg = ::testing::internal::GetCapturedStdout(); \ + if (verbose) std::cout << mesg; \ + ASSERT_THAT(mesg, MatchesRegex(errmsg)); \ + } else { \ + if (!have_openmpi) { \ + ::testing::internal::CaptureStdout(); \ + ASSERT_DEATH({__VA_ARGS__}, ""); \ + auto mesg = ::testing::internal::GetCapturedStdout(); \ + if (verbose) std::cout << mesg; \ + ASSERT_THAT(mesg, MatchesRegex(errmsg)); \ + } \ + } + +class GroupTest : public ::testing::Test { +protected: + LAMMPS *lmp; + + void SetUp() override + { + const char *args[] = {"GroupTest", "-log", "none", "-echo", "screen", "-nocite"}; + char **argv = (char **)args; + int argc = sizeof(args) / sizeof(char *); + if (!verbose) ::testing::internal::CaptureStdout(); + lmp = new LAMMPS(argc, argv, MPI_COMM_WORLD); + if (!verbose) ::testing::internal::GetCapturedStdout(); + } + + void TearDown() override + { + if (!verbose) ::testing::internal::CaptureStdout(); + delete lmp; + if (!verbose) ::testing::internal::GetCapturedStdout(); + std::cout.flush(); + } + + void atomic_system() + { + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("units real"); + lmp->input->one("lattice sc 1.0 origin 0.125 0.125 0.125"); + lmp->input->one("region box block -2 2 -2 2 -2 2"); + lmp->input->one("create_box 8 box"); + lmp->input->one("create_atoms 1 box"); + lmp->input->one("mass * 1.0"); + lmp->input->one("region left block -2.0 -1.0 INF INF INF INF"); + lmp->input->one("region right block 0.5 2.0 INF INF INF INF"); + lmp->input->one("set region left type 2"); + lmp->input->one("set region right type 3"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + } + + void molecular_system() + { + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("atom_style full"); + atomic_system(); + if (!verbose) ::testing::internal::GetCapturedStdout(); + } +}; + +TEST_F(GroupTest, NoBox) +{ + ASSERT_EQ(lmp->group->ngroup, 1); + TEST_FAILURE(".*ERROR: Group command before simulation box.*", + lmp->input->one("group none empty");); +} + +TEST_F(GroupTest, EmptyDelete) +{ + atomic_system(); + + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("group new1 empty"); + lmp->input->one("group new2 empty"); + lmp->input->one("group new2 empty"); + lmp->input->one("group new3 empty"); + lmp->input->one("group new4 empty"); + lmp->input->one("group new5 empty"); + lmp->input->one("group new6 empty"); + lmp->input->one("fix 1 new2 nve"); + lmp->input->one("compute 1 new3 ke"); + lmp->input->one("dump 1 new4 atom 50 dump.melt"); + lmp->input->one("atom_modify first new5"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + ASSERT_EQ(lmp->group->ngroup, 7); + TEST_FAILURE(".*ERROR: Illegal group command.*", lmp->input->one("group new3 empty xxx");); + + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->group->assign("new1 delete"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + ASSERT_EQ(lmp->group->ngroup, 6); + + TEST_FAILURE(".*ERROR: Illegal group command.*", lmp->input->one("group new2 delete xxx");); + TEST_FAILURE(".*ERROR: Cannot delete group all.*", lmp->input->one("group all delete");); + TEST_FAILURE(".*ERROR: Could not find group delete.*", lmp->input->one("group new0 delete");); + TEST_FAILURE(".*ERROR: Cannot delete group currently used by a fix.*", + lmp->input->one("group new2 delete");); + TEST_FAILURE(".*ERROR: Cannot delete group currently used by a compute.*", + lmp->input->one("group new3 delete");); + TEST_FAILURE(".*ERROR: Cannot delete group currently used by a dump.*", + lmp->input->one("group new4 delete");); + TEST_FAILURE(".*ERROR: Cannot delete group currently used by atom_modify.*", + lmp->input->one("group new5 delete");); +} + +TEST_F(GroupTest, RegionClear) +{ + atomic_system(); + + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("group one region left"); + lmp->input->one("group two region right"); + lmp->input->one("group three empty"); + lmp->input->one("group four region left"); + lmp->input->one("group four region right"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + ASSERT_EQ(lmp->group->count(lmp->group->find("one")), 16); + ASSERT_EQ(lmp->group->count(lmp->group->find("two")), 16); + ASSERT_EQ(lmp->group->count(lmp->group->find("three")), 0); + ASSERT_EQ(lmp->group->count(lmp->group->find("four")), 32); + ASSERT_EQ(lmp->group->count(lmp->group->find("all")), lmp->atom->natoms); + ASSERT_EQ(lmp->group->count_all(), lmp->atom->natoms); + + TEST_FAILURE(".*ERROR: Illegal group command.*", + lmp->input->one("group three region left xxx");); + TEST_FAILURE(".*ERROR: Group region ID does not exist.*", + lmp->input->one("group four region top");); + + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("group one clear"); + lmp->input->one("group two clear"); + lmp->input->one("group three clear"); + lmp->input->one("group four clear"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + ASSERT_EQ(lmp->group->count(lmp->group->find("one")), 0); + ASSERT_EQ(lmp->group->count(lmp->group->find("two")), 0); + ASSERT_EQ(lmp->group->count(lmp->group->find("three")), 0); + ASSERT_EQ(lmp->group->count(lmp->group->find("four")), 0); + + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("delete_atoms region box"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + ASSERT_EQ(lmp->group->count(lmp->group->find("all")), 0); +} + +TEST_F(GroupTest, SelectRestart) +{ + atomic_system(); + + int *flags = new int[lmp->atom->natoms]; + for (int i = 0; i < lmp->atom->natoms; ++i) + flags[i] = i & 1; + + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("group one region left"); + lmp->input->one("group two region right"); + lmp->group->create("half", flags); + lmp->group->find_or_create("three"); + lmp->group->find_or_create("one"); + lmp->input->one("group four union one two"); + lmp->input->one("group five subtract all half four"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + ASSERT_EQ(lmp->group->count(lmp->group->find("one")), 16); + ASSERT_EQ(lmp->group->count(lmp->group->find("two")), 16); + ASSERT_EQ(lmp->group->count(lmp->group->find("three")), 0); + ASSERT_EQ(lmp->group->count(lmp->group->find("half")), 32); + ASSERT_EQ(lmp->group->count(lmp->group->find("four")), 32); + ASSERT_EQ(lmp->group->count(lmp->group->find("five")), 16); + + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("write_restart group.restart"); + lmp->input->one("clear"); + lmp->input->one("read_restart group.restart"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + ASSERT_EQ(lmp->group->count(lmp->group->find("one")), 16); + ASSERT_EQ(lmp->group->count(lmp->group->find("two")), 16); + ASSERT_EQ(lmp->group->count(lmp->group->find("three")), 0); + ASSERT_EQ(lmp->group->count(lmp->group->find("half")), 32); + ASSERT_EQ(lmp->group->count(lmp->group->find("four")), 32); + ASSERT_EQ(lmp->group->count(lmp->group->find("five")), 16); + ASSERT_EQ(lmp->group->count(lmp->group->find("half"), lmp->domain->find_region("left")), 8); + +#if 0 + TEST_FAILURE(".*ERROR: Illegal group command.*", + lmp->input->one("group three region left xxx");); + TEST_FAILURE(".*ERROR: Group region ID does not exist.*", + lmp->input->one("group four region top");); + + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("group one clear"); + lmp->input->one("group two clear"); + lmp->input->one("group three clear"); + lmp->input->one("group four clear"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + ASSERT_EQ(lmp->group->count(lmp->group->find("one")), 0); + ASSERT_EQ(lmp->group->count(lmp->group->find("two")), 0); + ASSERT_EQ(lmp->group->count(lmp->group->find("three")), 0); + ASSERT_EQ(lmp->group->count(lmp->group->find("four")), 0); + + if (!verbose) ::testing::internal::CaptureStdout(); + lmp->input->one("delete_atoms region box"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + ASSERT_EQ(lmp->group->count(lmp->group->find("all")), 0); +#endif +} +} // namespace LAMMPS_NS + +int main(int argc, char **argv) +{ + MPI_Init(&argc, &argv); + ::testing::InitGoogleMock(&argc, argv); + + if (have_openmpi && !LAMMPS_NS::Info::has_exceptions()) + std::cout << "Warning: using OpenMPI without exceptions. " + "Death tests will be skipped\n"; + + // handle arguments passed via environment variable + if (const char *var = getenv("TEST_ARGS")) { + std::vector env = split_words(var); + for (auto arg : env) { + if (arg == "-v") { + verbose = true; + } + } + } + + if ((argc > 1) && (strcmp(argv[1], "-v") == 0)) verbose = true; + + int rv = RUN_ALL_TESTS(); + MPI_Finalize(); + return rv; +} From 0062645cbc7cfdd9c94cdad54fd32d18a1df597a Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 14 Mar 2021 00:48:36 -0500 Subject: [PATCH 154/249] check for Atom::molecule_flag instead of Atom::molecular when using molecule ID only --- src/group.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/group.cpp b/src/group.cpp index 765fe4d85d..9139847045 100644 --- a/src/group.cpp +++ b/src/group.cpp @@ -200,7 +200,7 @@ void Group::assign(int narg, char **arg) else if (strcmp(arg[1],"molecule") == 0) category = MOLECULE; else if (strcmp(arg[1],"id") == 0) category = ID; - if ((category == MOLECULE) && (!atom->molecular)) + if ((category == MOLECULE) && (!atom->molecule_flag)) error->all(FLERR,"Group command requires atom attribute molecule"); if ((category == ID) && (!atom->tag_enable)) @@ -362,7 +362,7 @@ void Group::assign(int narg, char **arg) if (narg != 3) error->all(FLERR,"Illegal group command"); if (strcmp(arg[2],"molecule") == 0) { - if (!atom->molecular) + if (!atom->molecule_flag) error->all(FLERR,"Group command requires atom attribute molecule"); add_molecules(igroup,bit); From 5e18518f7ab874c330a3e96fe3ebe11f6c489847 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 14 Mar 2021 00:49:35 -0500 Subject: [PATCH 155/249] group tester covers now about 40% of group.cpp --- unittest/commands/test_groups.cpp | 294 +++++++++++++++++++----------- 1 file changed, 192 insertions(+), 102 deletions(-) diff --git a/unittest/commands/test_groups.cpp b/unittest/commands/test_groups.cpp index 19fe85c877..e3b1511023 100644 --- a/unittest/commands/test_groups.cpp +++ b/unittest/commands/test_groups.cpp @@ -18,7 +18,7 @@ #include "group.h" #include "info.h" #include "input.h" -#include "regrion.h" +#include "region.h" #include "gmock/gmock.h" #include "gtest/gtest.h" @@ -62,6 +62,8 @@ using ::testing::StrEq; class GroupTest : public ::testing::Test { protected: LAMMPS *lmp; + Group *group; + Domain *domain; void SetUp() override { @@ -71,6 +73,8 @@ protected: if (!verbose) ::testing::internal::CaptureStdout(); lmp = new LAMMPS(argc, argv, MPI_COMM_WORLD); if (!verbose) ::testing::internal::GetCapturedStdout(); + group = lmp->group; + domain = lmp->domain; } void TearDown() override @@ -81,36 +85,44 @@ protected: std::cout.flush(); } + void command(const std::string &cmd) { lmp->input->one(cmd); } + void atomic_system() { if (!verbose) ::testing::internal::CaptureStdout(); - lmp->input->one("units real"); - lmp->input->one("lattice sc 1.0 origin 0.125 0.125 0.125"); - lmp->input->one("region box block -2 2 -2 2 -2 2"); - lmp->input->one("create_box 8 box"); - lmp->input->one("create_atoms 1 box"); - lmp->input->one("mass * 1.0"); - lmp->input->one("region left block -2.0 -1.0 INF INF INF INF"); - lmp->input->one("region right block 0.5 2.0 INF INF INF INF"); - lmp->input->one("set region left type 2"); - lmp->input->one("set region right type 3"); + command("units real"); + command("lattice sc 1.0 origin 0.125 0.125 0.125"); + command("region box block -2 2 -2 2 -2 2"); + command("create_box 8 box"); + command("create_atoms 1 box"); + command("mass * 1.0"); + command("region left block -2.0 -1.0 INF INF INF INF"); + command("region right block 0.5 2.0 INF INF INF INF"); + command("region top block INF INF -2.0 -1.0 INF INF"); + command("set region left type 2"); + command("set region right type 3"); if (!verbose) ::testing::internal::GetCapturedStdout(); } void molecular_system() { if (!verbose) ::testing::internal::CaptureStdout(); - lmp->input->one("atom_style full"); + command("fix props all property/atom mol rmass q"); atomic_system(); + command("variable molid atom floor(id/4)+1"); + command("variable charge atom 2.0*sin(PI/32*id)"); + command("set atom * mol v_molid"); + command("set atom * charge v_charge"); + command("set type 1 mass 0.5"); + command("set type 2*4 mass 2.0"); if (!verbose) ::testing::internal::GetCapturedStdout(); } }; TEST_F(GroupTest, NoBox) { - ASSERT_EQ(lmp->group->ngroup, 1); - TEST_FAILURE(".*ERROR: Group command before simulation box.*", - lmp->input->one("group none empty");); + ASSERT_EQ(group->ngroup, 1); + TEST_FAILURE(".*ERROR: Group command before simulation box.*", command("group none empty");); } TEST_F(GroupTest, EmptyDelete) @@ -118,37 +130,40 @@ TEST_F(GroupTest, EmptyDelete) atomic_system(); if (!verbose) ::testing::internal::CaptureStdout(); - lmp->input->one("group new1 empty"); - lmp->input->one("group new2 empty"); - lmp->input->one("group new2 empty"); - lmp->input->one("group new3 empty"); - lmp->input->one("group new4 empty"); - lmp->input->one("group new5 empty"); - lmp->input->one("group new6 empty"); - lmp->input->one("fix 1 new2 nve"); - lmp->input->one("compute 1 new3 ke"); - lmp->input->one("dump 1 new4 atom 50 dump.melt"); - lmp->input->one("atom_modify first new5"); + command("group new1 empty"); + command("group new2 empty"); + command("group new2 empty"); + command("group new3 empty"); + command("group new4 empty"); + command("group new5 empty"); + command("group new6 empty"); + command("fix 1 new2 nve"); + command("compute 1 new3 ke"); + command("dump 1 new4 atom 50 dump.melt"); + command("atom_modify first new5"); if (!verbose) ::testing::internal::GetCapturedStdout(); - ASSERT_EQ(lmp->group->ngroup, 7); - TEST_FAILURE(".*ERROR: Illegal group command.*", lmp->input->one("group new3 empty xxx");); + ASSERT_EQ(group->ngroup, 7); + TEST_FAILURE(".*ERROR: Illegal group command.*", command("group new3 xxx");); + TEST_FAILURE(".*ERROR: Illegal group command.*", command("group new3 empty xxx");); + TEST_FAILURE(".*ERROR: Group command requires atom attribute molecule.*", + command("group new2 include molecule");); if (!verbose) ::testing::internal::CaptureStdout(); - lmp->group->assign("new1 delete"); + group->assign("new1 delete"); if (!verbose) ::testing::internal::GetCapturedStdout(); - ASSERT_EQ(lmp->group->ngroup, 6); + ASSERT_EQ(group->ngroup, 6); - TEST_FAILURE(".*ERROR: Illegal group command.*", lmp->input->one("group new2 delete xxx");); - TEST_FAILURE(".*ERROR: Cannot delete group all.*", lmp->input->one("group all delete");); - TEST_FAILURE(".*ERROR: Could not find group delete.*", lmp->input->one("group new0 delete");); + TEST_FAILURE(".*ERROR: Illegal group command.*", command("group new2 delete xxx");); + TEST_FAILURE(".*ERROR: Cannot delete group all.*", command("group all delete");); + TEST_FAILURE(".*ERROR: Could not find group delete.*", command("group new0 delete");); TEST_FAILURE(".*ERROR: Cannot delete group currently used by a fix.*", - lmp->input->one("group new2 delete");); + command("group new2 delete");); TEST_FAILURE(".*ERROR: Cannot delete group currently used by a compute.*", - lmp->input->one("group new3 delete");); + command("group new3 delete");); TEST_FAILURE(".*ERROR: Cannot delete group currently used by a dump.*", - lmp->input->one("group new4 delete");); + command("group new4 delete");); TEST_FAILURE(".*ERROR: Cannot delete group currently used by atom_modify.*", - lmp->input->one("group new5 delete");); + command("group new5 delete");); } TEST_F(GroupTest, RegionClear) @@ -156,39 +171,37 @@ TEST_F(GroupTest, RegionClear) atomic_system(); if (!verbose) ::testing::internal::CaptureStdout(); - lmp->input->one("group one region left"); - lmp->input->one("group two region right"); - lmp->input->one("group three empty"); - lmp->input->one("group four region left"); - lmp->input->one("group four region right"); + command("group one region left"); + command("group two region right"); + command("group three empty"); + command("group four region left"); + command("group four region right"); if (!verbose) ::testing::internal::GetCapturedStdout(); - ASSERT_EQ(lmp->group->count(lmp->group->find("one")), 16); - ASSERT_EQ(lmp->group->count(lmp->group->find("two")), 16); - ASSERT_EQ(lmp->group->count(lmp->group->find("three")), 0); - ASSERT_EQ(lmp->group->count(lmp->group->find("four")), 32); - ASSERT_EQ(lmp->group->count(lmp->group->find("all")), lmp->atom->natoms); - ASSERT_EQ(lmp->group->count_all(), lmp->atom->natoms); + ASSERT_EQ(group->count(group->find("one")), 16); + ASSERT_EQ(group->count(group->find("two")), 16); + ASSERT_EQ(group->count(group->find("three")), 0); + ASSERT_EQ(group->count(group->find("four")), 32); + ASSERT_EQ(group->count(group->find("all")), lmp->atom->natoms); + ASSERT_EQ(group->count_all(), lmp->atom->natoms); - TEST_FAILURE(".*ERROR: Illegal group command.*", - lmp->input->one("group three region left xxx");); - TEST_FAILURE(".*ERROR: Group region ID does not exist.*", - lmp->input->one("group four region top");); + TEST_FAILURE(".*ERROR: Illegal group command.*", command("group three region left xxx");); + TEST_FAILURE(".*ERROR: Group region ID does not exist.*", command("group four region dummy");); if (!verbose) ::testing::internal::CaptureStdout(); - lmp->input->one("group one clear"); - lmp->input->one("group two clear"); - lmp->input->one("group three clear"); - lmp->input->one("group four clear"); + command("group one clear"); + command("group two clear"); + command("group three clear"); + command("group four clear"); if (!verbose) ::testing::internal::GetCapturedStdout(); - ASSERT_EQ(lmp->group->count(lmp->group->find("one")), 0); - ASSERT_EQ(lmp->group->count(lmp->group->find("two")), 0); - ASSERT_EQ(lmp->group->count(lmp->group->find("three")), 0); - ASSERT_EQ(lmp->group->count(lmp->group->find("four")), 0); + ASSERT_EQ(group->count(group->find("one")), 0); + ASSERT_EQ(group->count(group->find("two")), 0); + ASSERT_EQ(group->count(group->find("three")), 0); + ASSERT_EQ(group->count(group->find("four")), 0); if (!verbose) ::testing::internal::CaptureStdout(); - lmp->input->one("delete_atoms region box"); + command("delete_atoms region box"); if (!verbose) ::testing::internal::GetCapturedStdout(); - ASSERT_EQ(lmp->group->count(lmp->group->find("all")), 0); + ASSERT_EQ(group->count(group->find("all")), 0); } TEST_F(GroupTest, SelectRestart) @@ -200,56 +213,133 @@ TEST_F(GroupTest, SelectRestart) flags[i] = i & 1; if (!verbose) ::testing::internal::CaptureStdout(); - lmp->input->one("group one region left"); - lmp->input->one("group two region right"); - lmp->group->create("half", flags); - lmp->group->find_or_create("three"); - lmp->group->find_or_create("one"); - lmp->input->one("group four union one two"); - lmp->input->one("group five subtract all half four"); + command("group one region left"); + command("group two region right"); + group->create("half", flags); + group->find_or_create("three"); + group->find_or_create("one"); + command("group four union one two"); + command("group five subtract all half four"); + command("group top region top"); + command("group six intersect half top"); if (!verbose) ::testing::internal::GetCapturedStdout(); - ASSERT_EQ(lmp->group->count(lmp->group->find("one")), 16); - ASSERT_EQ(lmp->group->count(lmp->group->find("two")), 16); - ASSERT_EQ(lmp->group->count(lmp->group->find("three")), 0); - ASSERT_EQ(lmp->group->count(lmp->group->find("half")), 32); - ASSERT_EQ(lmp->group->count(lmp->group->find("four")), 32); - ASSERT_EQ(lmp->group->count(lmp->group->find("five")), 16); + ASSERT_EQ(group->count(group->find("one")), 16); + ASSERT_EQ(group->count(group->find("two")), 16); + ASSERT_EQ(group->count(group->find("three")), 0); + ASSERT_EQ(group->count(group->find("half")), 32); + ASSERT_EQ(group->count(group->find("four")), 32); + ASSERT_EQ(group->count(group->find("five")), 16); + ASSERT_EQ(group->count(group->find("six")), 8); + ASSERT_EQ(group->count(group->find("half"), domain->find_region("top")), 8); + ASSERT_DOUBLE_EQ(group->mass(group->find("half"), domain->find_region("top")), 8.0); if (!verbose) ::testing::internal::CaptureStdout(); - lmp->input->one("write_restart group.restart"); - lmp->input->one("clear"); - lmp->input->one("read_restart group.restart"); + command("write_restart group.restart"); + command("clear"); + command("read_restart group.restart"); if (!verbose) ::testing::internal::GetCapturedStdout(); - ASSERT_EQ(lmp->group->count(lmp->group->find("one")), 16); - ASSERT_EQ(lmp->group->count(lmp->group->find("two")), 16); - ASSERT_EQ(lmp->group->count(lmp->group->find("three")), 0); - ASSERT_EQ(lmp->group->count(lmp->group->find("half")), 32); - ASSERT_EQ(lmp->group->count(lmp->group->find("four")), 32); - ASSERT_EQ(lmp->group->count(lmp->group->find("five")), 16); - ASSERT_EQ(lmp->group->count(lmp->group->find("half"), lmp->domain->find_region("left")), 8); - -#if 0 - TEST_FAILURE(".*ERROR: Illegal group command.*", - lmp->input->one("group three region left xxx");); - TEST_FAILURE(".*ERROR: Group region ID does not exist.*", - lmp->input->one("group four region top");); + group = lmp->group; + ASSERT_EQ(group->count(group->find("one")), 16); + ASSERT_EQ(group->count(group->find("two")), 16); + ASSERT_EQ(group->count(group->find("three")), 0); + ASSERT_EQ(group->count(group->find("half")), 32); + ASSERT_EQ(group->count(group->find("four")), 32); + ASSERT_EQ(group->count(group->find("five")), 16); + ASSERT_DOUBLE_EQ(group->mass(group->find("six")), 8.0); if (!verbose) ::testing::internal::CaptureStdout(); - lmp->input->one("group one clear"); - lmp->input->one("group two clear"); - lmp->input->one("group three clear"); - lmp->input->one("group four clear"); + command("group four clear"); + command("group five clear"); + command("group six clear"); if (!verbose) ::testing::internal::GetCapturedStdout(); - ASSERT_EQ(lmp->group->count(lmp->group->find("one")), 0); - ASSERT_EQ(lmp->group->count(lmp->group->find("two")), 0); - ASSERT_EQ(lmp->group->count(lmp->group->find("three")), 0); - ASSERT_EQ(lmp->group->count(lmp->group->find("four")), 0); + + TEST_FAILURE(".*ERROR: Group ID does not exist.*", command("group four union one two xxx");); + TEST_FAILURE(".*ERROR: Group ID does not exist.*", + command("group five subtract all half xxx");); + TEST_FAILURE(".*ERROR: Group ID does not exist.*", + command("group five intersect half top xxx");); +} + +TEST_F(GroupTest, Molecular) +{ + molecular_system(); if (!verbose) ::testing::internal::CaptureStdout(); - lmp->input->one("delete_atoms region box"); + command("group one region left"); + command("group two region right"); + command("group half id 1:1000:2"); + command("group top region top"); + command("group three intersect half top"); + command("group three include molecule"); if (!verbose) ::testing::internal::GetCapturedStdout(); - ASSERT_EQ(lmp->group->count(lmp->group->find("all")), 0); -#endif + ASSERT_EQ(group->count(group->find("one")), 16); + ASSERT_EQ(group->count(group->find("two")), 16); + ASSERT_EQ(group->count(group->find("three")), 15); + ASSERT_DOUBLE_EQ(group->mass(group->find("half")), 40); + ASSERT_DOUBLE_EQ(group->mass(group->find("half"), domain->find_region("top")), 10); + ASSERT_DOUBLE_EQ(group->charge(group->find("top")), 0); + ASSERT_DOUBLE_EQ(group->charge(group->find("right"), domain->find_region("top")), 0); + + TEST_FAILURE(".*ERROR: Illegal group command.*", command("group three include xxx");); +} + +TEST_F(GroupTest, Dynamic) +{ + atomic_system(); + + if (!verbose) ::testing::internal::CaptureStdout(); + command("variable step atom id<=step"); + command("group half id 1:1000:2"); + command("group grow dynamic half var step every 1"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + ASSERT_EQ(group->count(group->find("grow")), 0); + + if (!verbose) ::testing::internal::CaptureStdout(); + command("run 10 post no"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + ASSERT_EQ(group->count(group->find("grow")), 5); + + if (!verbose) ::testing::internal::CaptureStdout(); + command("group grow dynamic half var step every 1"); + command("run 10 post no"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + ASSERT_EQ(group->count(group->find("grow")), 10); + + if (!verbose) ::testing::internal::CaptureStdout(); + command("group grow static"); + command("run 10 post no"); + command("group part variable step"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + ASSERT_EQ(group->count(group->find("grow")), 10); + ASSERT_EQ(group->count(group->find("part")), 30); + + if (!verbose) ::testing::internal::CaptureStdout(); + command("group grow dynamic half var step every 1"); + command("run 10 post no"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + ASSERT_EQ(group->count(group->find("grow")), 20); + TEST_FAILURE(".*ERROR: Cannot subtract groups using a dynamic group.*", + command("group chunk subtract half grow");); + TEST_FAILURE(".*ERROR: Cannot union groups using a dynamic group.*", + command("group chunk union half grow");); + TEST_FAILURE(".*ERROR: Cannot intersect groups using a dynamic group.*", + command("group chunk intersect half grow");); + + if (!verbose) ::testing::internal::CaptureStdout(); + command("group grow delete"); + command("variable ramp equal step"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + ASSERT_EQ(group->ngroup, 4); + + TEST_FAILURE(".*ERROR: Group dynamic cannot reference itself.*", + command("group half dynamic half region top");); + TEST_FAILURE(".*ERROR: Group dynamic parent group does not exist.*", + command("group half dynamic dummy region top");); + + TEST_FAILURE(".*ERROR: Variable for group is invalid style.*", + command("group ramp variable ramp");); + TEST_FAILURE(".*ERROR: Variable name for group does not exist.*", + command("group ramp variable grow");); } } // namespace LAMMPS_NS From 8c4918457f8d4c43d44f08017ebb17a2abfa715b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 14 Mar 2021 01:25:22 -0500 Subject: [PATCH 156/249] consistently compare atom->molecular against enumerator constants --- src/GPU/pair_beck_gpu.cpp | 2 +- src/GPU/pair_born_coul_long_cs_gpu.cpp | 2 +- src/GPU/pair_born_coul_long_gpu.cpp | 2 +- src/GPU/pair_born_coul_wolf_cs_gpu.cpp | 2 +- src/GPU/pair_born_coul_wolf_gpu.cpp | 2 +- src/GPU/pair_born_gpu.cpp | 2 +- src/GPU/pair_buck_coul_cut_gpu.cpp | 2 +- src/GPU/pair_buck_coul_long_gpu.cpp | 2 +- src/GPU/pair_buck_gpu.cpp | 2 +- src/GPU/pair_colloid_gpu.cpp | 2 +- src/GPU/pair_coul_cut_gpu.cpp | 2 +- src/GPU/pair_coul_debye_gpu.cpp | 2 +- src/GPU/pair_coul_dsf_gpu.cpp | 2 +- src/GPU/pair_coul_long_cs_gpu.cpp | 2 +- src/GPU/pair_coul_long_gpu.cpp | 2 +- src/GPU/pair_dpd_gpu.cpp | 2 +- src/GPU/pair_dpd_tstat_gpu.cpp | 2 +- src/GPU/pair_eam_alloy_gpu.cpp | 2 +- src/GPU/pair_eam_fs_gpu.cpp | 2 +- src/GPU/pair_eam_gpu.cpp | 2 +- src/GPU/pair_gauss_gpu.cpp | 2 +- src/GPU/pair_gayberne_gpu.cpp | 2 +- src/GPU/pair_lj96_cut_gpu.cpp | 2 +- src/GPU/pair_lj_charmm_coul_charmm_gpu.cpp | 2 +- src/GPU/pair_lj_charmm_coul_long_gpu.cpp | 2 +- src/GPU/pair_lj_class2_coul_long_gpu.cpp | 2 +- src/GPU/pair_lj_class2_gpu.cpp | 2 +- src/GPU/pair_lj_cubic_gpu.cpp | 2 +- src/GPU/pair_lj_cut_coul_cut_gpu.cpp | 2 +- src/GPU/pair_lj_cut_coul_debye_gpu.cpp | 2 +- src/GPU/pair_lj_cut_coul_dsf_gpu.cpp | 2 +- src/GPU/pair_lj_cut_coul_long_gpu.cpp | 2 +- src/GPU/pair_lj_cut_coul_msm_gpu.cpp | 2 +- src/GPU/pair_lj_cut_dipole_cut_gpu.cpp | 2 +- src/GPU/pair_lj_cut_dipole_long_gpu.cpp | 2 +- src/GPU/pair_lj_cut_gpu.cpp | 2 +- src/GPU/pair_lj_cut_tip4p_long_gpu.cpp | 2 +- src/GPU/pair_lj_expand_coul_long_gpu.cpp | 2 +- src/GPU/pair_lj_expand_gpu.cpp | 2 +- src/GPU/pair_lj_gromacs_gpu.cpp | 2 +- src/GPU/pair_lj_sdk_coul_long_gpu.cpp | 2 +- src/GPU/pair_lj_sdk_gpu.cpp | 2 +- src/GPU/pair_lj_sf_dipole_sf_gpu.cpp | 2 +- src/GPU/pair_mie_cut_gpu.cpp | 2 +- src/GPU/pair_morse_gpu.cpp | 2 +- src/GPU/pair_resquared_gpu.cpp | 2 +- src/GPU/pair_soft_gpu.cpp | 2 +- src/GPU/pair_table_gpu.cpp | 2 +- src/GPU/pair_ufm_gpu.cpp | 2 +- src/GPU/pair_yukawa_colloid_gpu.cpp | 2 +- src/GPU/pair_yukawa_gpu.cpp | 2 +- src/GPU/pair_zbl_gpu.cpp | 2 +- src/KOKKOS/min_kokkos.cpp | 2 +- src/KOKKOS/npair_kokkos.cpp | 2 +- src/MC/fix_atom_swap.cpp | 2 +- src/MC/fix_bond_break.cpp | 2 +- src/MC/fix_bond_create.cpp | 2 +- src/MC/fix_bond_swap.cpp | 2 +- src/MC/fix_gcmc.cpp | 2 +- src/MC/fix_widom.cpp | 2 +- src/REPLICA/verlet_split.cpp | 2 +- src/USER-INTEL/npair_full_bin_intel.cpp | 2 +- src/USER-INTEL/npair_half_bin_newton_intel.cpp | 2 +- src/USER-INTEL/npair_half_bin_newton_tri_intel.cpp | 2 +- src/USER-INTEL/verlet_lrt_intel.cpp | 2 +- src/atom.cpp | 2 +- src/compute_fragment_atom.cpp | 2 +- src/compute_pe.cpp | 2 +- src/create_bonds.cpp | 2 +- src/create_box.cpp | 2 +- src/delete_bonds.cpp | 2 +- src/fix_numdiff.cpp | 2 +- src/info.cpp | 4 ++-- src/min.cpp | 6 +++--- src/pair.cpp | 2 +- src/read_data.cpp | 10 +++++----- src/replicate.cpp | 4 ++-- src/thermo.cpp | 2 +- src/verlet.cpp | 6 +++--- 79 files changed, 89 insertions(+), 89 deletions(-) diff --git a/src/GPU/pair_beck_gpu.cpp b/src/GPU/pair_beck_gpu.cpp index ff9537a33e..463123b0a3 100644 --- a/src/GPU/pair_beck_gpu.cpp +++ b/src/GPU/pair_beck_gpu.cpp @@ -158,7 +158,7 @@ void PairBeckGPU::init_style() double cell_size = sqrt(maxcut) + neighbor->skin; int maxspecial=0; - if (atom->molecular) + if (atom->molecular != Atom::ATOMIC) maxspecial=atom->maxspecial; int mnf = 5e-2 * neighbor->oneatom; int success = beck_gpu_init(atom->ntypes+1, cutsq, aa, alpha, beta, diff --git a/src/GPU/pair_born_coul_long_cs_gpu.cpp b/src/GPU/pair_born_coul_long_cs_gpu.cpp index db0faab0ab..95c3df7b09 100644 --- a/src/GPU/pair_born_coul_long_cs_gpu.cpp +++ b/src/GPU/pair_born_coul_long_cs_gpu.cpp @@ -194,7 +194,7 @@ void PairBornCoulLongCSGPU::init_style() g_ewald = force->kspace->g_ewald; int maxspecial=0; - if (atom->molecular) + if (atom->molecular != Atom::ATOMIC) maxspecial=atom->maxspecial; int mnf = 5e-2 * neighbor->oneatom; int success = bornclcs_gpu_init(atom->ntypes+1, cutsq, rhoinv, diff --git a/src/GPU/pair_born_coul_long_gpu.cpp b/src/GPU/pair_born_coul_long_gpu.cpp index cad174c0de..dbd55ef041 100644 --- a/src/GPU/pair_born_coul_long_gpu.cpp +++ b/src/GPU/pair_born_coul_long_gpu.cpp @@ -193,7 +193,7 @@ void PairBornCoulLongGPU::init_style() if (ncoultablebits) init_tables(cut_coul,cut_respa); int maxspecial=0; - if (atom->molecular) + if (atom->molecular != Atom::ATOMIC) maxspecial=atom->maxspecial; int mnf = 5e-2 * neighbor->oneatom; int success = borncl_gpu_init(atom->ntypes+1, cutsq, rhoinv, diff --git a/src/GPU/pair_born_coul_wolf_cs_gpu.cpp b/src/GPU/pair_born_coul_wolf_cs_gpu.cpp index 5c8cac0ec2..9663c4be51 100644 --- a/src/GPU/pair_born_coul_wolf_cs_gpu.cpp +++ b/src/GPU/pair_born_coul_wolf_cs_gpu.cpp @@ -179,7 +179,7 @@ void PairBornCoulWolfCSGPU::init_style() cut_coul; int maxspecial=0; - if (atom->molecular) + if (atom->molecular != Atom::ATOMIC) maxspecial=atom->maxspecial; int mnf = 5e-2 * neighbor->oneatom; int success = borncwcs_gpu_init(atom->ntypes+1, cutsq, rhoinv, diff --git a/src/GPU/pair_born_coul_wolf_gpu.cpp b/src/GPU/pair_born_coul_wolf_gpu.cpp index 73e58b0a1f..8db3761f1f 100644 --- a/src/GPU/pair_born_coul_wolf_gpu.cpp +++ b/src/GPU/pair_born_coul_wolf_gpu.cpp @@ -177,7 +177,7 @@ void PairBornCoulWolfGPU::init_style() cut_coul; int maxspecial=0; - if (atom->molecular) + if (atom->molecular != Atom::ATOMIC) maxspecial=atom->maxspecial; int mnf = 5e-2 * neighbor->oneatom; int success = borncw_gpu_init(atom->ntypes+1, cutsq, rhoinv, diff --git a/src/GPU/pair_born_gpu.cpp b/src/GPU/pair_born_gpu.cpp index 770dad8346..3454adda18 100644 --- a/src/GPU/pair_born_gpu.cpp +++ b/src/GPU/pair_born_gpu.cpp @@ -161,7 +161,7 @@ void PairBornGPU::init_style() double cell_size = sqrt(maxcut) + neighbor->skin; int maxspecial=0; - if (atom->molecular) + if (atom->molecular != Atom::ATOMIC) maxspecial=atom->maxspecial; int mnf = 5e-2 * neighbor->oneatom; int success = born_gpu_init(atom->ntypes+1, cutsq, rhoinv, diff --git a/src/GPU/pair_buck_coul_cut_gpu.cpp b/src/GPU/pair_buck_coul_cut_gpu.cpp index 2c9e71bc83..ec002289f2 100644 --- a/src/GPU/pair_buck_coul_cut_gpu.cpp +++ b/src/GPU/pair_buck_coul_cut_gpu.cpp @@ -165,7 +165,7 @@ void PairBuckCoulCutGPU::init_style() double cell_size = sqrt(maxcut) + neighbor->skin; int maxspecial=0; - if (atom->molecular) + if (atom->molecular != Atom::ATOMIC) maxspecial=atom->maxspecial; int mnf = 5e-2 * neighbor->oneatom; int success = buckc_gpu_init(atom->ntypes+1, cutsq, rhoinv, buck1, buck2, diff --git a/src/GPU/pair_buck_coul_long_gpu.cpp b/src/GPU/pair_buck_coul_long_gpu.cpp index 3d48862c6a..913f68f4c4 100644 --- a/src/GPU/pair_buck_coul_long_gpu.cpp +++ b/src/GPU/pair_buck_coul_long_gpu.cpp @@ -189,7 +189,7 @@ void PairBuckCoulLongGPU::init_style() if (ncoultablebits) init_tables(cut_coul,cut_respa); int maxspecial=0; - if (atom->molecular) + if (atom->molecular != Atom::ATOMIC) maxspecial=atom->maxspecial; int mnf = 5e-2 * neighbor->oneatom; int success = buckcl_gpu_init(atom->ntypes+1, cutsq, rhoinv, buck1, buck2, diff --git a/src/GPU/pair_buck_gpu.cpp b/src/GPU/pair_buck_gpu.cpp index d17f9d2072..4f091eede5 100644 --- a/src/GPU/pair_buck_gpu.cpp +++ b/src/GPU/pair_buck_gpu.cpp @@ -159,7 +159,7 @@ void PairBuckGPU::init_style() double cell_size = sqrt(maxcut) + neighbor->skin; int maxspecial=0; - if (atom->molecular) + if (atom->molecular != Atom::ATOMIC) maxspecial=atom->maxspecial; int mnf = 5e-2 * neighbor->oneatom; int success = buck_gpu_init(atom->ntypes+1, cutsq, rhoinv, buck1, buck2, diff --git a/src/GPU/pair_colloid_gpu.cpp b/src/GPU/pair_colloid_gpu.cpp index 8b7870575a..070b103ddf 100644 --- a/src/GPU/pair_colloid_gpu.cpp +++ b/src/GPU/pair_colloid_gpu.cpp @@ -169,7 +169,7 @@ void PairColloidGPU::init_style() } } int maxspecial=0; - if (atom->molecular) + if (atom->molecular != Atom::ATOMIC) maxspecial=atom->maxspecial; int mnf = 5e-2 * neighbor->oneatom; int success = colloid_gpu_init(atom->ntypes+1, cutsq, lj1, lj2, lj3, lj4, diff --git a/src/GPU/pair_coul_cut_gpu.cpp b/src/GPU/pair_coul_cut_gpu.cpp index 9098f86737..fc4a44adc4 100644 --- a/src/GPU/pair_coul_cut_gpu.cpp +++ b/src/GPU/pair_coul_cut_gpu.cpp @@ -164,7 +164,7 @@ void PairCoulCutGPU::init_style() double cell_size = sqrt(maxcut) + neighbor->skin; int maxspecial=0; - if (atom->molecular) + if (atom->molecular != Atom::ATOMIC) maxspecial=atom->maxspecial; int mnf = 5e-2 * neighbor->oneatom; int success = coul_gpu_init(atom->ntypes+1, scale, cutsq, diff --git a/src/GPU/pair_coul_debye_gpu.cpp b/src/GPU/pair_coul_debye_gpu.cpp index 1db2995810..1104175046 100644 --- a/src/GPU/pair_coul_debye_gpu.cpp +++ b/src/GPU/pair_coul_debye_gpu.cpp @@ -165,7 +165,7 @@ void PairCoulDebyeGPU::init_style() double cell_size = sqrt(maxcut) + neighbor->skin; int maxspecial=0; - if (atom->molecular) + if (atom->molecular != Atom::ATOMIC) maxspecial=atom->maxspecial; int mnf = 5e-2 * neighbor->oneatom; int success = cdebye_gpu_init(atom->ntypes+1, scale, cutsq, diff --git a/src/GPU/pair_coul_dsf_gpu.cpp b/src/GPU/pair_coul_dsf_gpu.cpp index 830ad057e6..85cd978f33 100644 --- a/src/GPU/pair_coul_dsf_gpu.cpp +++ b/src/GPU/pair_coul_dsf_gpu.cpp @@ -182,7 +182,7 @@ void PairCoulDSFGPU::init_style() e_shift = erfcc/cut_coul - f_shift*cut_coul; int maxspecial=0; - if (atom->molecular) + if (atom->molecular != Atom::ATOMIC) maxspecial=atom->maxspecial; int mnf = 5e-2 * neighbor->oneatom; int success = cdsf_gpu_init(atom->ntypes+1, atom->nlocal, diff --git a/src/GPU/pair_coul_long_cs_gpu.cpp b/src/GPU/pair_coul_long_cs_gpu.cpp index 5b1fcd9c8f..84b6a665db 100644 --- a/src/GPU/pair_coul_long_cs_gpu.cpp +++ b/src/GPU/pair_coul_long_cs_gpu.cpp @@ -184,7 +184,7 @@ void PairCoulLongCSGPU::init_style() if (ncoultablebits) init_tables(cut_coul,cut_respa); int maxspecial=0; - if (atom->molecular) + if (atom->molecular != Atom::ATOMIC) maxspecial=atom->maxspecial; int mnf = 5e-2 * neighbor->oneatom; int success = clcs_gpu_init(atom->ntypes+1, scale, diff --git a/src/GPU/pair_coul_long_gpu.cpp b/src/GPU/pair_coul_long_gpu.cpp index af6a66fa34..d27b4650ba 100644 --- a/src/GPU/pair_coul_long_gpu.cpp +++ b/src/GPU/pair_coul_long_gpu.cpp @@ -179,7 +179,7 @@ void PairCoulLongGPU::init_style() if (ncoultablebits) init_tables(cut_coul,cut_respa); int maxspecial=0; - if (atom->molecular) + if (atom->molecular != Atom::ATOMIC) maxspecial=atom->maxspecial; int mnf = 5e-2 * neighbor->oneatom; int success = cl_gpu_init(atom->ntypes+1, scale, diff --git a/src/GPU/pair_dpd_gpu.cpp b/src/GPU/pair_dpd_gpu.cpp index d77d83e953..884834d94a 100644 --- a/src/GPU/pair_dpd_gpu.cpp +++ b/src/GPU/pair_dpd_gpu.cpp @@ -306,7 +306,7 @@ void PairDPDGPU::init_style() double cell_size = sqrt(maxcut) + neighbor->skin; int maxspecial=0; - if (atom->molecular) + if (atom->molecular != Atom::ATOMIC) maxspecial=atom->maxspecial; int mnf = 5e-2 * neighbor->oneatom; int success = dpd_gpu_init(atom->ntypes+1, cutsq, a0, gamma, sigma, diff --git a/src/GPU/pair_dpd_tstat_gpu.cpp b/src/GPU/pair_dpd_tstat_gpu.cpp index a5ae3e3001..507461fd23 100644 --- a/src/GPU/pair_dpd_tstat_gpu.cpp +++ b/src/GPU/pair_dpd_tstat_gpu.cpp @@ -325,7 +325,7 @@ void PairDPDTstatGPU::init_style() double cell_size = sqrt(maxcut) + neighbor->skin; int maxspecial=0; - if (atom->molecular) + if (atom->molecular != Atom::ATOMIC) maxspecial=atom->maxspecial; int mnf = 5e-2 * neighbor->oneatom; int success = dpd_tstat_gpu_init(atom->ntypes+1, cutsq, a0, gamma, sigma, diff --git a/src/GPU/pair_eam_alloy_gpu.cpp b/src/GPU/pair_eam_alloy_gpu.cpp index 4678a6f669..add3a3ca7a 100644 --- a/src/GPU/pair_eam_alloy_gpu.cpp +++ b/src/GPU/pair_eam_alloy_gpu.cpp @@ -181,7 +181,7 @@ void PairEAMAlloyGPU::init_style() double cell_size = sqrt(maxcut) + neighbor->skin; int maxspecial=0; - if (atom->molecular) + if (atom->molecular != Atom::ATOMIC) maxspecial=atom->maxspecial; int fp_size; int mnf = 5e-2 * neighbor->oneatom; diff --git a/src/GPU/pair_eam_fs_gpu.cpp b/src/GPU/pair_eam_fs_gpu.cpp index 390bb93987..394b520a73 100644 --- a/src/GPU/pair_eam_fs_gpu.cpp +++ b/src/GPU/pair_eam_fs_gpu.cpp @@ -180,7 +180,7 @@ void PairEAMFSGPU::init_style() double cell_size = sqrt(maxcut) + neighbor->skin; int maxspecial=0; - if (atom->molecular) + if (atom->molecular != Atom::ATOMIC) maxspecial=atom->maxspecial; int fp_size; int mnf = 5e-2 * neighbor->oneatom; diff --git a/src/GPU/pair_eam_gpu.cpp b/src/GPU/pair_eam_gpu.cpp index e458ea2020..fada4febb5 100644 --- a/src/GPU/pair_eam_gpu.cpp +++ b/src/GPU/pair_eam_gpu.cpp @@ -182,7 +182,7 @@ void PairEAMGPU::init_style() double cell_size = sqrt(maxcut) + neighbor->skin; int maxspecial=0; - if (atom->molecular) + if (atom->molecular != Atom::ATOMIC) maxspecial=atom->maxspecial; int fp_size; int mnf = 5e-2 * neighbor->oneatom; diff --git a/src/GPU/pair_gauss_gpu.cpp b/src/GPU/pair_gauss_gpu.cpp index fe9dd9ba96..04fc65dd06 100644 --- a/src/GPU/pair_gauss_gpu.cpp +++ b/src/GPU/pair_gauss_gpu.cpp @@ -157,7 +157,7 @@ void PairGaussGPU::init_style() double cell_size = sqrt(maxcut) + neighbor->skin; int maxspecial=0; - if (atom->molecular) + if (atom->molecular != Atom::ATOMIC) maxspecial=atom->maxspecial; int mnf = 5e-2 * neighbor->oneatom; int success = gauss_gpu_init(atom->ntypes+1, cutsq, a, b, diff --git a/src/GPU/pair_gayberne_gpu.cpp b/src/GPU/pair_gayberne_gpu.cpp index 81966824ba..c5e0a1afb5 100644 --- a/src/GPU/pair_gayberne_gpu.cpp +++ b/src/GPU/pair_gayberne_gpu.cpp @@ -205,7 +205,7 @@ void PairGayBerneGPU::init_style() double cell_size = sqrt(maxcut) + neighbor->skin; int maxspecial=0; - if (atom->molecular) + if (atom->molecular != Atom::ATOMIC) maxspecial=atom->maxspecial; int mnf = 5e-2 * neighbor->oneatom; int success = gb_gpu_init(atom->ntypes+1, gamma, upsilon, mu, diff --git a/src/GPU/pair_lj96_cut_gpu.cpp b/src/GPU/pair_lj96_cut_gpu.cpp index 84d1a1a10d..33774078d5 100644 --- a/src/GPU/pair_lj96_cut_gpu.cpp +++ b/src/GPU/pair_lj96_cut_gpu.cpp @@ -158,7 +158,7 @@ void PairLJ96CutGPU::init_style() double cell_size = sqrt(maxcut) + neighbor->skin; int maxspecial=0; - if (atom->molecular) + if (atom->molecular != Atom::ATOMIC) maxspecial=atom->maxspecial; int mnf = 5e-2 * neighbor->oneatom; int success = lj96_gpu_init(atom->ntypes+1, cutsq, lj1, lj2, lj3, lj4, diff --git a/src/GPU/pair_lj_charmm_coul_charmm_gpu.cpp b/src/GPU/pair_lj_charmm_coul_charmm_gpu.cpp index 4f8679a8a8..4d8d67cdca 100644 --- a/src/GPU/pair_lj_charmm_coul_charmm_gpu.cpp +++ b/src/GPU/pair_lj_charmm_coul_charmm_gpu.cpp @@ -165,7 +165,7 @@ void PairLJCharmmCoulCharmmGPU::init_style() double cell_size = sqrt(cut_bothsq) + neighbor->skin; int maxspecial=0; - if (atom->molecular) + if (atom->molecular != Atom::ATOMIC) maxspecial=atom->maxspecial; bool arithmetic = true; diff --git a/src/GPU/pair_lj_charmm_coul_long_gpu.cpp b/src/GPU/pair_lj_charmm_coul_long_gpu.cpp index 9753404d5e..42e869207e 100644 --- a/src/GPU/pair_lj_charmm_coul_long_gpu.cpp +++ b/src/GPU/pair_lj_charmm_coul_long_gpu.cpp @@ -191,7 +191,7 @@ void PairLJCharmmCoulLongGPU::init_style() if (ncoultablebits) init_tables(cut_coul,cut_respa); int maxspecial=0; - if (atom->molecular) + if (atom->molecular != Atom::ATOMIC) maxspecial=atom->maxspecial; bool arithmetic = true; diff --git a/src/GPU/pair_lj_class2_coul_long_gpu.cpp b/src/GPU/pair_lj_class2_coul_long_gpu.cpp index 3fc6195fa8..ae5321bc4f 100644 --- a/src/GPU/pair_lj_class2_coul_long_gpu.cpp +++ b/src/GPU/pair_lj_class2_coul_long_gpu.cpp @@ -186,7 +186,7 @@ void PairLJClass2CoulLongGPU::init_style() if (ncoultablebits) init_tables(cut_coul,cut_respa); int maxspecial=0; - if (atom->molecular) + if (atom->molecular != Atom::ATOMIC) maxspecial=atom->maxspecial; int mnf = 5e-2 * neighbor->oneatom; int success = c2cl_gpu_init(atom->ntypes+1, cutsq, lj1, lj2, lj3, lj4, diff --git a/src/GPU/pair_lj_class2_gpu.cpp b/src/GPU/pair_lj_class2_gpu.cpp index cf8158ce5f..06ab116a7e 100644 --- a/src/GPU/pair_lj_class2_gpu.cpp +++ b/src/GPU/pair_lj_class2_gpu.cpp @@ -155,7 +155,7 @@ void PairLJClass2GPU::init_style() double cell_size = sqrt(maxcut) + neighbor->skin; int maxspecial=0; - if (atom->molecular) + if (atom->molecular != Atom::ATOMIC) maxspecial=atom->maxspecial; int mnf = 5e-2 * neighbor->oneatom; int success = lj96_gpu_init(atom->ntypes+1, cutsq, lj1, lj2, lj3, lj4, diff --git a/src/GPU/pair_lj_cubic_gpu.cpp b/src/GPU/pair_lj_cubic_gpu.cpp index a0dd9498c6..2c6231ca89 100644 --- a/src/GPU/pair_lj_cubic_gpu.cpp +++ b/src/GPU/pair_lj_cubic_gpu.cpp @@ -163,7 +163,7 @@ void PairLJCubicGPU::init_style() double cell_size = sqrt(maxcut) + neighbor->skin; int maxspecial=0; - if (atom->molecular) + if (atom->molecular != Atom::ATOMIC) maxspecial=atom->maxspecial; int mnf = 5e-2 * neighbor->oneatom; int success = ljcb_gpu_init(atom->ntypes+1, cutsq, cut_inner_sq, diff --git a/src/GPU/pair_lj_cut_coul_cut_gpu.cpp b/src/GPU/pair_lj_cut_coul_cut_gpu.cpp index 7932a352b3..1583395f82 100644 --- a/src/GPU/pair_lj_cut_coul_cut_gpu.cpp +++ b/src/GPU/pair_lj_cut_coul_cut_gpu.cpp @@ -166,7 +166,7 @@ void PairLJCutCoulCutGPU::init_style() double cell_size = sqrt(maxcut) + neighbor->skin; int maxspecial=0; - if (atom->molecular) + if (atom->molecular != Atom::ATOMIC) maxspecial=atom->maxspecial; int mnf = 5e-2 * neighbor->oneatom; int success = ljc_gpu_init(atom->ntypes+1, cutsq, lj1, lj2, lj3, lj4, diff --git a/src/GPU/pair_lj_cut_coul_debye_gpu.cpp b/src/GPU/pair_lj_cut_coul_debye_gpu.cpp index eb8e2c9c7f..d83678bd9f 100644 --- a/src/GPU/pair_lj_cut_coul_debye_gpu.cpp +++ b/src/GPU/pair_lj_cut_coul_debye_gpu.cpp @@ -168,7 +168,7 @@ void PairLJCutCoulDebyeGPU::init_style() double cell_size = sqrt(maxcut) + neighbor->skin; int maxspecial=0; - if (atom->molecular) + if (atom->molecular != Atom::ATOMIC) maxspecial=atom->maxspecial; int mnf = 5e-2 * neighbor->oneatom; int success = ljcd_gpu_init(atom->ntypes+1, cutsq, lj1, lj2, lj3, lj4, diff --git a/src/GPU/pair_lj_cut_coul_dsf_gpu.cpp b/src/GPU/pair_lj_cut_coul_dsf_gpu.cpp index e071245a56..3a29d7e5a2 100644 --- a/src/GPU/pair_lj_cut_coul_dsf_gpu.cpp +++ b/src/GPU/pair_lj_cut_coul_dsf_gpu.cpp @@ -183,7 +183,7 @@ void PairLJCutCoulDSFGPU::init_style() e_shift = erfcc/cut_coul - f_shift*cut_coul; int maxspecial=0; - if (atom->molecular) + if (atom->molecular != Atom::ATOMIC) maxspecial=atom->maxspecial; int mnf = 5e-2 * neighbor->oneatom; int success = ljd_gpu_init(atom->ntypes+1, cutsq, lj1, lj2, lj3, lj4, diff --git a/src/GPU/pair_lj_cut_coul_long_gpu.cpp b/src/GPU/pair_lj_cut_coul_long_gpu.cpp index cff48afd1e..34e31fc044 100644 --- a/src/GPU/pair_lj_cut_coul_long_gpu.cpp +++ b/src/GPU/pair_lj_cut_coul_long_gpu.cpp @@ -191,7 +191,7 @@ void PairLJCutCoulLongGPU::init_style() if (ncoultablebits) init_tables(cut_coul,cut_respa); int maxspecial=0; - if (atom->molecular) + if (atom->molecular != Atom::ATOMIC) maxspecial=atom->maxspecial; int mnf = 5e-2 * neighbor->oneatom; int success = ljcl_gpu_init(atom->ntypes+1, cutsq, lj1, lj2, lj3, lj4, diff --git a/src/GPU/pair_lj_cut_coul_msm_gpu.cpp b/src/GPU/pair_lj_cut_coul_msm_gpu.cpp index d686ea4d88..2fd1d55b54 100644 --- a/src/GPU/pair_lj_cut_coul_msm_gpu.cpp +++ b/src/GPU/pair_lj_cut_coul_msm_gpu.cpp @@ -177,7 +177,7 @@ void PairLJCutCoulMSMGPU::init_style() if (ncoultablebits) init_tables(cut_coul,cut_respa); int maxspecial=0; - if (atom->molecular) + if (atom->molecular != Atom::ATOMIC) maxspecial=atom->maxspecial; int mnf = 5e-2 * neighbor->oneatom; int success = ljcm_gpu_init(atom->ntypes+1, cutsq, lj1, lj2, lj3, lj4, diff --git a/src/GPU/pair_lj_cut_dipole_cut_gpu.cpp b/src/GPU/pair_lj_cut_dipole_cut_gpu.cpp index 16eef6e8e8..93af562ed0 100644 --- a/src/GPU/pair_lj_cut_dipole_cut_gpu.cpp +++ b/src/GPU/pair_lj_cut_dipole_cut_gpu.cpp @@ -171,7 +171,7 @@ void PairLJCutDipoleCutGPU::init_style() double cell_size = sqrt(maxcut) + neighbor->skin; int maxspecial=0; - if (atom->molecular) + if (atom->molecular != Atom::ATOMIC) maxspecial=atom->maxspecial; int mnf = 5e-2 * neighbor->oneatom; int success = dpl_gpu_init(atom->ntypes+1, cutsq, lj1, lj2, lj3, lj4, diff --git a/src/GPU/pair_lj_cut_dipole_long_gpu.cpp b/src/GPU/pair_lj_cut_dipole_long_gpu.cpp index b7c29cedb8..9ec2bec258 100644 --- a/src/GPU/pair_lj_cut_dipole_long_gpu.cpp +++ b/src/GPU/pair_lj_cut_dipole_long_gpu.cpp @@ -195,7 +195,7 @@ void PairLJCutDipoleLongGPU::init_style() if (ncoultablebits) init_tables(cut_coul,nullptr); int maxspecial=0; - if (atom->molecular) + if (atom->molecular != Atom::ATOMIC) maxspecial=atom->maxspecial; int mnf = 5e-2 * neighbor->oneatom; int success = dplj_gpu_init(atom->ntypes+1, cutsq, lj1, lj2, lj3, lj4, diff --git a/src/GPU/pair_lj_cut_gpu.cpp b/src/GPU/pair_lj_cut_gpu.cpp index edd2a7feb0..1de70701f0 100644 --- a/src/GPU/pair_lj_cut_gpu.cpp +++ b/src/GPU/pair_lj_cut_gpu.cpp @@ -162,7 +162,7 @@ void PairLJCutGPU::init_style() double cell_size = sqrt(maxcut) + neighbor->skin; int maxspecial=0; - if (atom->molecular) + if (atom->molecular != Atom::ATOMIC) maxspecial=atom->maxspecial; int mnf = 5e-2 * neighbor->oneatom; int success = ljl_gpu_init(atom->ntypes+1, cutsq, lj1, lj2, lj3, lj4, diff --git a/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp b/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp index 9584c6f68a..c63d1a4e91 100644 --- a/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp +++ b/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp @@ -210,7 +210,7 @@ void PairLJCutTIP4PLongGPU::init_style() if (ncoultablebits) init_tables(cut_coul,cut_respa); int maxspecial=0; - if (atom->molecular) + if (atom->molecular != Atom::ATOMIC) maxspecial=atom->maxspecial; // set alpha parameter diff --git a/src/GPU/pair_lj_expand_coul_long_gpu.cpp b/src/GPU/pair_lj_expand_coul_long_gpu.cpp index da0c720c74..af042bef42 100644 --- a/src/GPU/pair_lj_expand_coul_long_gpu.cpp +++ b/src/GPU/pair_lj_expand_coul_long_gpu.cpp @@ -191,7 +191,7 @@ void PairLJExpandCoulLongGPU::init_style() if (ncoultablebits) init_tables(cut_coul,cut_respa); int maxspecial=0; - if (atom->molecular) + if (atom->molecular != Atom::ATOMIC) maxspecial=atom->maxspecial; int mnf = 5e-2 * neighbor->oneatom; int success = ljecl_gpu_init(atom->ntypes+1, cutsq, lj1, lj2, lj3, lj4, diff --git a/src/GPU/pair_lj_expand_gpu.cpp b/src/GPU/pair_lj_expand_gpu.cpp index 0e86e41255..87605af1a4 100644 --- a/src/GPU/pair_lj_expand_gpu.cpp +++ b/src/GPU/pair_lj_expand_gpu.cpp @@ -159,7 +159,7 @@ void PairLJExpandGPU::init_style() double cell_size = sqrt(maxcut) + neighbor->skin; int maxspecial=0; - if (atom->molecular) + if (atom->molecular != Atom::ATOMIC) maxspecial=atom->maxspecial; int mnf = 5e-2 * neighbor->oneatom; int success = lje_gpu_init(atom->ntypes+1, cutsq, lj1, lj2, lj3, lj4, diff --git a/src/GPU/pair_lj_gromacs_gpu.cpp b/src/GPU/pair_lj_gromacs_gpu.cpp index a605ebd6c4..b45d757ef4 100644 --- a/src/GPU/pair_lj_gromacs_gpu.cpp +++ b/src/GPU/pair_lj_gromacs_gpu.cpp @@ -162,7 +162,7 @@ void PairLJGromacsGPU::init_style() double cell_size = sqrt(maxcut) + neighbor->skin; int maxspecial=0; - if (atom->molecular) + if (atom->molecular != Atom::ATOMIC) maxspecial=atom->maxspecial; int mnf = 5e-2 * neighbor->oneatom; diff --git a/src/GPU/pair_lj_sdk_coul_long_gpu.cpp b/src/GPU/pair_lj_sdk_coul_long_gpu.cpp index df2310e904..97b53fec33 100644 --- a/src/GPU/pair_lj_sdk_coul_long_gpu.cpp +++ b/src/GPU/pair_lj_sdk_coul_long_gpu.cpp @@ -195,7 +195,7 @@ void PairLJSDKCoulLongGPU::init_style() if (ncoultablebits) init_tables(cut_coul,nullptr); int maxspecial=0; - if (atom->molecular) + if (atom->molecular != Atom::ATOMIC) maxspecial=atom->maxspecial; int mnf = 5e-2 * neighbor->oneatom; int success = sdkl_gpu_init(atom->ntypes+1, cutsq, lj_type, lj1, lj2, lj3, diff --git a/src/GPU/pair_lj_sdk_gpu.cpp b/src/GPU/pair_lj_sdk_gpu.cpp index 5a1960e4c8..cd6f4bc544 100644 --- a/src/GPU/pair_lj_sdk_gpu.cpp +++ b/src/GPU/pair_lj_sdk_gpu.cpp @@ -164,7 +164,7 @@ void PairLJSDKGPU::init_style() double cell_size = sqrt(maxcut) + neighbor->skin; int maxspecial=0; - if (atom->molecular) + if (atom->molecular != Atom::ATOMIC) maxspecial=atom->maxspecial; int mnf = 5e-2 * neighbor->oneatom; int success = sdk_gpu_init(atom->ntypes+1,cutsq,lj_type,lj1,lj2,lj3,lj4, diff --git a/src/GPU/pair_lj_sf_dipole_sf_gpu.cpp b/src/GPU/pair_lj_sf_dipole_sf_gpu.cpp index 470c2f049e..cb7a889ed5 100644 --- a/src/GPU/pair_lj_sf_dipole_sf_gpu.cpp +++ b/src/GPU/pair_lj_sf_dipole_sf_gpu.cpp @@ -170,7 +170,7 @@ void PairLJSFDipoleSFGPU::init_style() double cell_size = sqrt(maxcut) + neighbor->skin; int maxspecial=0; - if (atom->molecular) + if (atom->molecular != Atom::ATOMIC) maxspecial=atom->maxspecial; int mnf = 5e-2 * neighbor->oneatom; int success = dplsf_gpu_init(atom->ntypes+1, cutsq, lj1, lj2, lj3, lj4, diff --git a/src/GPU/pair_mie_cut_gpu.cpp b/src/GPU/pair_mie_cut_gpu.cpp index 05e92909da..e72c12da79 100644 --- a/src/GPU/pair_mie_cut_gpu.cpp +++ b/src/GPU/pair_mie_cut_gpu.cpp @@ -159,7 +159,7 @@ void PairMIECutGPU::init_style() double cell_size = sqrt(maxcut) + neighbor->skin; int maxspecial=0; - if (atom->molecular) + if (atom->molecular != Atom::ATOMIC) maxspecial=atom->maxspecial; int mnf = 5e-2 * neighbor->oneatom; int success = mie_gpu_init(atom->ntypes+1, cutsq, mie1, mie2, mie3, mie4, diff --git a/src/GPU/pair_morse_gpu.cpp b/src/GPU/pair_morse_gpu.cpp index d929c76930..507edd33f4 100644 --- a/src/GPU/pair_morse_gpu.cpp +++ b/src/GPU/pair_morse_gpu.cpp @@ -155,7 +155,7 @@ void PairMorseGPU::init_style() double cell_size = sqrt(maxcut) + neighbor->skin; int maxspecial=0; - if (atom->molecular) + if (atom->molecular != Atom::ATOMIC) maxspecial=atom->maxspecial; int mnf = 5e-2 * neighbor->oneatom; int success = mor_gpu_init(atom->ntypes+1, cutsq, morse1, r0, alpha, d0, diff --git a/src/GPU/pair_resquared_gpu.cpp b/src/GPU/pair_resquared_gpu.cpp index c816ad9166..90a7af1d0e 100644 --- a/src/GPU/pair_resquared_gpu.cpp +++ b/src/GPU/pair_resquared_gpu.cpp @@ -203,7 +203,7 @@ void PairRESquaredGPU::init_style() double cell_size = sqrt(maxcut) + neighbor->skin; int maxspecial=0; - if (atom->molecular) + if (atom->molecular != Atom::ATOMIC) maxspecial=atom->maxspecial; int mnf = 5e-2 * neighbor->oneatom; int success = re_gpu_init(atom->ntypes+1, shape1, well, cutsq, sigma, diff --git a/src/GPU/pair_soft_gpu.cpp b/src/GPU/pair_soft_gpu.cpp index 5a3ad0c577..66bd6deb8f 100644 --- a/src/GPU/pair_soft_gpu.cpp +++ b/src/GPU/pair_soft_gpu.cpp @@ -160,7 +160,7 @@ void PairSoftGPU::init_style() double cell_size = sqrt(maxcut) + neighbor->skin; int maxspecial=0; - if (atom->molecular) + if (atom->molecular != Atom::ATOMIC) maxspecial=atom->maxspecial; int mnf = 5e-2 * neighbor->oneatom; int success = soft_gpu_init(atom->ntypes+1, cutsq, prefactor, cut, diff --git a/src/GPU/pair_table_gpu.cpp b/src/GPU/pair_table_gpu.cpp index 05b76d9adb..6c5bb48e26 100644 --- a/src/GPU/pair_table_gpu.cpp +++ b/src/GPU/pair_table_gpu.cpp @@ -229,7 +229,7 @@ void PairTableGPU::init_style() } int maxspecial=0; - if (atom->molecular) + if (atom->molecular != Atom::ATOMIC) maxspecial=atom->maxspecial; int mnf = 5e-2 * neighbor->oneatom; int success = table_gpu_init(atom->ntypes+1, cutsq, table_coeffs, table_data, diff --git a/src/GPU/pair_ufm_gpu.cpp b/src/GPU/pair_ufm_gpu.cpp index f950bf11c3..47a32f7fc2 100644 --- a/src/GPU/pair_ufm_gpu.cpp +++ b/src/GPU/pair_ufm_gpu.cpp @@ -163,7 +163,7 @@ void PairUFMGPU::init_style() double cell_size = sqrt(maxcut) + neighbor->skin; int maxspecial=0; - if (atom->molecular) + if (atom->molecular != Atom::ATOMIC) maxspecial=atom->maxspecial; int mnf = 5e-2 * neighbor->oneatom; int success = ufml_gpu_init(atom->ntypes+1, cutsq, uf1, uf2, uf3, diff --git a/src/GPU/pair_yukawa_colloid_gpu.cpp b/src/GPU/pair_yukawa_colloid_gpu.cpp index 9322f95f44..3ac5f6c693 100644 --- a/src/GPU/pair_yukawa_colloid_gpu.cpp +++ b/src/GPU/pair_yukawa_colloid_gpu.cpp @@ -168,7 +168,7 @@ void PairYukawaColloidGPU::init_style() double cell_size = sqrt(maxcut) + neighbor->skin; int maxspecial=0; - if (atom->molecular) + if (atom->molecular != Atom::ATOMIC) maxspecial=atom->maxspecial; int mnf = 5e-2 * neighbor->oneatom; int success = ykcolloid_gpu_init(atom->ntypes+1, cutsq, a, diff --git a/src/GPU/pair_yukawa_gpu.cpp b/src/GPU/pair_yukawa_gpu.cpp index 81304159a0..8558b57cd8 100644 --- a/src/GPU/pair_yukawa_gpu.cpp +++ b/src/GPU/pair_yukawa_gpu.cpp @@ -157,7 +157,7 @@ void PairYukawaGPU::init_style() double cell_size = sqrt(maxcut) + neighbor->skin; int maxspecial=0; - if (atom->molecular) + if (atom->molecular != Atom::ATOMIC) maxspecial=atom->maxspecial; int mnf = 5e-2 * neighbor->oneatom; int success = yukawa_gpu_init(atom->ntypes+1, cutsq, kappa, a, diff --git a/src/GPU/pair_zbl_gpu.cpp b/src/GPU/pair_zbl_gpu.cpp index 93e0588285..97a859a5bf 100644 --- a/src/GPU/pair_zbl_gpu.cpp +++ b/src/GPU/pair_zbl_gpu.cpp @@ -163,7 +163,7 @@ void PairZBLGPU::init_style() cut_globalsq = cut_global * cut_global; int maxspecial=0; - if (atom->molecular) + if (atom->molecular != Atom::ATOMIC) maxspecial=atom->maxspecial; int mnf = 5e-2 * neighbor->oneatom; int success = zbl_gpu_init(atom->ntypes+1, cutsq, sw1, sw2, sw3, sw4, diff --git a/src/KOKKOS/min_kokkos.cpp b/src/KOKKOS/min_kokkos.cpp index 1fcf1a3c48..383b94f67c 100644 --- a/src/KOKKOS/min_kokkos.cpp +++ b/src/KOKKOS/min_kokkos.cpp @@ -462,7 +462,7 @@ double MinKokkos::energy_force(int resetflag) timer->stamp(Timer::PAIR); } - if (atom->molecular) { + if (atom->molecular != Atom::ATOMIC) { if (force->bond) { atomKK->sync(force->bond->execution_space,force->bond->datamask_read); force->bond->compute(eflag,vflag); diff --git a/src/KOKKOS/npair_kokkos.cpp b/src/KOKKOS/npair_kokkos.cpp index 20e819deaf..5183a2a710 100644 --- a/src/KOKKOS/npair_kokkos.cpp +++ b/src/KOKKOS/npair_kokkos.cpp @@ -189,7 +189,7 @@ void NPairKokkos::build(NeighList *list_) k_bins.sync(); k_atom2bin.sync(); - if (atom->molecular) { + if (atom->molecular != Atom::ATOMIC) { if (exclude) atomKK->sync(Device,X_MASK|RADIUS_MASK|TYPE_MASK|MASK_MASK|MOLECULE_MASK|TAG_MASK|SPECIAL_MASK); else diff --git a/src/MC/fix_atom_swap.cpp b/src/MC/fix_atom_swap.cpp index 16bb8b1aeb..92671fb637 100644 --- a/src/MC/fix_atom_swap.cpp +++ b/src/MC/fix_atom_swap.cpp @@ -504,7 +504,7 @@ double FixAtomSwap::energy_full() if (force->pair) force->pair->compute(eflag,vflag); - if (atom->molecular) { + if (atom->molecular != Atom::ATOMIC) { if (force->bond) force->bond->compute(eflag,vflag); if (force->angle) force->angle->compute(eflag,vflag); if (force->dihedral) force->dihedral->compute(eflag,vflag); diff --git a/src/MC/fix_bond_break.cpp b/src/MC/fix_bond_break.cpp index ba19cfaf69..56da69a7bc 100644 --- a/src/MC/fix_bond_break.cpp +++ b/src/MC/fix_bond_break.cpp @@ -80,7 +80,7 @@ FixBondBreak::FixBondBreak(LAMMPS *lmp, int narg, char **arg) : // error check - if (atom->molecular != 1) + if (atom->molecular != Atom::MOLECULAR) error->all(FLERR,"Cannot use fix bond/break with non-molecular systems"); // initialize Marsaglia RNG with processor-unique seed diff --git a/src/MC/fix_bond_create.cpp b/src/MC/fix_bond_create.cpp index bcf7a7a843..c8c0af3a3e 100644 --- a/src/MC/fix_bond_create.cpp +++ b/src/MC/fix_bond_create.cpp @@ -148,7 +148,7 @@ FixBondCreate::FixBondCreate(LAMMPS *lmp, int narg, char **arg) : // error check - if (atom->molecular != 1) + if (atom->molecular != Atom::MOLECULAR) error->all(FLERR,"Cannot use fix bond/create with non-molecular systems"); if (iatomtype == jatomtype && ((imaxbond != jmaxbond) || (inewtype != jnewtype))) diff --git a/src/MC/fix_bond_swap.cpp b/src/MC/fix_bond_swap.cpp index 51334d6149..119c95d842 100644 --- a/src/MC/fix_bond_swap.cpp +++ b/src/MC/fix_bond_swap.cpp @@ -80,7 +80,7 @@ FixBondSwap::FixBondSwap(LAMMPS *lmp, int narg, char **arg) : // error check - if (atom->molecular != 1) + if (atom->molecular != Atom::MOLECULAR) error->all(FLERR,"Cannot use fix bond/swap with non-molecular systems"); // create a new compute temp style diff --git a/src/MC/fix_gcmc.cpp b/src/MC/fix_gcmc.cpp index 1e607c9752..e8087f1344 100644 --- a/src/MC/fix_gcmc.cpp +++ b/src/MC/fix_gcmc.cpp @@ -2318,7 +2318,7 @@ double FixGCMC::energy_full() if (force->pair) force->pair->compute(eflag,vflag); - if (atom->molecular) { + if (atom->molecular != Atom::ATOMIC) { if (force->bond) force->bond->compute(eflag,vflag); if (force->angle) force->angle->compute(eflag,vflag); if (force->dihedral) force->dihedral->compute(eflag,vflag); diff --git a/src/MC/fix_widom.cpp b/src/MC/fix_widom.cpp index 45f3ee5823..4a06dbafbd 100644 --- a/src/MC/fix_widom.cpp +++ b/src/MC/fix_widom.cpp @@ -1045,7 +1045,7 @@ double FixWidom::energy_full() if (force->pair) force->pair->compute(eflag,vflag); - if (atom->molecular) { + if (atom->molecular != Atom::ATOMIC) { if (force->bond) force->bond->compute(eflag,vflag); if (force->angle) force->angle->compute(eflag,vflag); if (force->dihedral) force->dihedral->compute(eflag,vflag); diff --git a/src/REPLICA/verlet_split.cpp b/src/REPLICA/verlet_split.cpp index 506d074eca..d3cda94ef1 100644 --- a/src/REPLICA/verlet_split.cpp +++ b/src/REPLICA/verlet_split.cpp @@ -367,7 +367,7 @@ void VerletSplit::run(int n) timer->stamp(Timer::PAIR); } - if (atom->molecular) { + if (atom->molecular != Atom::ATOMIC) { if (force->bond) force->bond->compute(eflag,vflag); if (force->angle) force->angle->compute(eflag,vflag); if (force->dihedral) force->dihedral->compute(eflag,vflag); diff --git a/src/USER-INTEL/npair_full_bin_intel.cpp b/src/USER-INTEL/npair_full_bin_intel.cpp index 2ef9924a9e..7d16955493 100644 --- a/src/USER-INTEL/npair_full_bin_intel.cpp +++ b/src/USER-INTEL/npair_full_bin_intel.cpp @@ -74,7 +74,7 @@ fbi(NeighList *list, IntelBuffers *buffers) { _fix->nbor_pack_width()); int need_ic = 0; - if (atom->molecular) + if (atom->molecular != Atom::ATOMIC) dminimum_image_check(need_ic, neighbor->cutneighmax, neighbor->cutneighmax, neighbor->cutneighmax); diff --git a/src/USER-INTEL/npair_half_bin_newton_intel.cpp b/src/USER-INTEL/npair_half_bin_newton_intel.cpp index 0d2e6178ea..5b886d3de3 100644 --- a/src/USER-INTEL/npair_half_bin_newton_intel.cpp +++ b/src/USER-INTEL/npair_half_bin_newton_intel.cpp @@ -73,7 +73,7 @@ hbni(NeighList *list, IntelBuffers *buffers) { buffers->grow_list(list, atom->nlocal, comm->nthreads, 0, off_end); int need_ic = 0; - if (atom->molecular) + if (atom->molecular != Atom::ATOMIC) dminimum_image_check(need_ic, neighbor->cutneighmax, neighbor->cutneighmax, neighbor->cutneighmax); diff --git a/src/USER-INTEL/npair_half_bin_newton_tri_intel.cpp b/src/USER-INTEL/npair_half_bin_newton_tri_intel.cpp index 15d4766126..3c3680af03 100644 --- a/src/USER-INTEL/npair_half_bin_newton_tri_intel.cpp +++ b/src/USER-INTEL/npair_half_bin_newton_tri_intel.cpp @@ -73,7 +73,7 @@ hbnti(NeighList *list, IntelBuffers *buffers) { buffers->grow_list(list, atom->nlocal, comm->nthreads, 0, off_end); int need_ic = 0; - if (atom->molecular) + if (atom->molecular != Atom::ATOMIC) dminimum_image_check(need_ic, neighbor->cutneighmax, neighbor->cutneighmax, neighbor->cutneighmax); diff --git a/src/USER-INTEL/verlet_lrt_intel.cpp b/src/USER-INTEL/verlet_lrt_intel.cpp index aef5ad5b45..4fe1cf7f92 100644 --- a/src/USER-INTEL/verlet_lrt_intel.cpp +++ b/src/USER-INTEL/verlet_lrt_intel.cpp @@ -316,7 +316,7 @@ void VerletLRTIntel::run(int n) timer->stamp(Timer::PAIR); } - if (atom->molecular) { + if (atom->molecular != Atom::ATOMIC) { if (force->bond) force->bond->compute(eflag,vflag); if (force->angle) force->angle->compute(eflag,vflag); if (force->dihedral) force->dihedral->compute(eflag,vflag); diff --git a/src/atom.cpp b/src/atom.cpp index fe260309e2..a300040caa 100644 --- a/src/atom.cpp +++ b/src/atom.cpp @@ -670,7 +670,7 @@ void Atom::create_avec(const std::string &style, int narg, char **arg, int trysu // map style will be reset to array vs hash to by map_init() molecular = avec->molecular; - if (molecular && tag_enable == 0) + if ((molecular != Atom::ATOMIC) && (tag_enable == 0)) error->all(FLERR,"Atom IDs must be used for molecular systems"); if (molecular != Atom::ATOMIC) map_style = MAP_YES; } diff --git a/src/compute_fragment_atom.cpp b/src/compute_fragment_atom.cpp index b0ad8e5e60..5e4f6e92d3 100644 --- a/src/compute_fragment_atom.cpp +++ b/src/compute_fragment_atom.cpp @@ -82,7 +82,7 @@ void ComputeFragmentAtom::init() { if (atom->tag_enable == 0) error->all(FLERR,"Cannot use compute fragment/atom unless atoms have IDs"); - if (!atom->molecular) + if (atom->molecular != Atom::MOLECULAR) error->all(FLERR,"Compute fragment/atom requires a molecular system"); int count = 0; diff --git a/src/compute_pe.cpp b/src/compute_pe.cpp index b7078675e5..db9ed97455 100644 --- a/src/compute_pe.cpp +++ b/src/compute_pe.cpp @@ -83,7 +83,7 @@ double ComputePE::compute_scalar() if (pairflag && force->pair) one += force->pair->eng_vdwl + force->pair->eng_coul; - if (atom->molecular) { + if (atom->molecular != Atom::ATOMIC) { if (bondflag && force->bond) one += force->bond->energy; if (angleflag && force->angle) one += force->angle->energy; if (dihedralflag && force->dihedral) one += force->dihedral->energy; diff --git a/src/create_bonds.cpp b/src/create_bonds.cpp index e5274d2cf8..494e743c05 100644 --- a/src/create_bonds.cpp +++ b/src/create_bonds.cpp @@ -48,7 +48,7 @@ void CreateBonds::command(int narg, char **arg) error->all(FLERR,"Create_bonds command before simulation box is defined"); if (atom->tag_enable == 0) error->all(FLERR,"Cannot use create_bonds unless atoms have IDs"); - if (atom->molecular != 1) + if (atom->molecular != Atom::MOLECULAR) error->all(FLERR,"Cannot use create_bonds with non-molecular system"); if (narg < 4) error->all(FLERR,"Illegal create_bonds command"); diff --git a/src/create_box.cpp b/src/create_box.cpp index 080483b6a1..000fb42495 100644 --- a/src/create_box.cpp +++ b/src/create_box.cpp @@ -83,7 +83,7 @@ void CreateBox::command(int narg, char **arg) // if molecular, zero out topology info - if (atom->molecular) { + if (atom->molecular != Atom::ATOMIC) { atom->bond_per_atom = 0; atom->angle_per_atom = 0; atom->dihedral_per_atom = 0; diff --git a/src/delete_bonds.cpp b/src/delete_bonds.cpp index d77e9e5f43..5a487743e1 100644 --- a/src/delete_bonds.cpp +++ b/src/delete_bonds.cpp @@ -40,7 +40,7 @@ void DeleteBonds::command(int narg, char **arg) error->all(FLERR,"Delete_bonds command before simulation box is defined"); if (atom->natoms == 0) error->all(FLERR,"Delete_bonds command with no atoms existing"); - if (atom->molecular != 1) + if (atom->molecular != Atom::MOLECULAR) error->all(FLERR,"Cannot use delete_bonds with non-molecular system"); if (narg < 2) error->all(FLERR,"Illegal delete_bonds command"); diff --git a/src/fix_numdiff.cpp b/src/fix_numdiff.cpp index 4be6d07d3d..10926ec440 100644 --- a/src/fix_numdiff.cpp +++ b/src/fix_numdiff.cpp @@ -292,7 +292,7 @@ double FixNumDiff::update_energy() if (pair_compute_flag) force->pair->compute(eflag,0); - if (atom->molecular) { + if (atom->molecular != Atom::ATOMIC) { if (force->bond) force->bond->compute(eflag,0); if (force->angle) force->angle->compute(eflag,0); if (force->dihedral) force->dihedral->compute(eflag,0); diff --git a/src/info.cpp b/src/info.cpp index f1dc96645b..48c6a941e8 100644 --- a/src/info.cpp +++ b/src/info.cpp @@ -432,7 +432,7 @@ void Info::command(int narg, char **arg) fmt::print(out,"Units = {}\n", update->unit_style); fmt::print(out,"Atom style = {}\n", atom->atom_style); fmt::print(out,"Atom map = {}\n", mapstyles[atom->map_style]); - if (atom->molecular > 0) { + if (atom->molecular != Atom::ATOMIC) { const char *msg; msg = (atom->molecular == Atom::TEMPLATE) ? "template" : "standard"; fmt::print(out,"Molecule type = {}\n",msg); @@ -447,7 +447,7 @@ void Info::command(int narg, char **arg) fmt::print(out," {}", hybrid->keywords[i]); fputc('\n',out); } - if (atom->molecular > 0) { + if (atom->molecular != Atom::ATOMIC) { const char *msg; msg = force->bond_style ? force->bond_style : "none"; fmt::print(out,"Bonds = {:12}, types = {:8}, style = {}\n", diff --git a/src/min.cpp b/src/min.cpp index ca0d508e95..80400f538c 100644 --- a/src/min.cpp +++ b/src/min.cpp @@ -304,7 +304,7 @@ void Min::setup(int flag) if (pair_compute_flag) force->pair->compute(eflag,vflag); else if (force->pair) force->pair->compute_dummy(eflag,vflag); - if (atom->molecular) { + if (atom->molecular != Atom::ATOMIC) { if (force->bond) force->bond->compute(eflag,vflag); if (force->angle) force->angle->compute(eflag,vflag); if (force->dihedral) force->dihedral->compute(eflag,vflag); @@ -386,7 +386,7 @@ void Min::setup_minimal(int flag) if (pair_compute_flag) force->pair->compute(eflag,vflag); else if (force->pair) force->pair->compute_dummy(eflag,vflag); - if (atom->molecular) { + if (atom->molecular != Atom::ATOMIC) { if (force->bond) force->bond->compute(eflag,vflag); if (force->angle) force->angle->compute(eflag,vflag); if (force->dihedral) force->dihedral->compute(eflag,vflag); @@ -558,7 +558,7 @@ double Min::energy_force(int resetflag) timer->stamp(Timer::PAIR); } - if (atom->molecular) { + if (atom->molecular != Atom::ATOMIC) { if (force->bond) force->bond->compute(eflag,vflag); if (force->angle) force->angle->compute(eflag,vflag); if (force->dihedral) force->dihedral->compute(eflag,vflag); diff --git a/src/pair.cpp b/src/pair.cpp index 739d364e57..27a8831eb1 100644 --- a/src/pair.cpp +++ b/src/pair.cpp @@ -221,7 +221,7 @@ void Pair::init() // for manybody potentials // check if bonded exclusions could invalidate the neighbor list - if (manybody_flag && atom->molecular) { + if (manybody_flag && (atom->molecular != Atom::ATOMIC)) { int flag = 0; if (atom->nbonds > 0 && force->special_lj[1] == 0.0 && force->special_coul[1] == 0.0) flag = 1; diff --git a/src/read_data.cpp b/src/read_data.cpp index e8eb90dcb1..a955fbc9fb 100644 --- a/src/read_data.cpp +++ b/src/read_data.cpp @@ -221,7 +221,7 @@ void ReadData::command(int narg, char **arg) iarg += 2; } else if (strcmp(arg[iarg],"extra/bond/per/atom") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal read_data command"); - if (! atom->molecular) + if (atom->molecular == Atom::ATOMIC) error->all(FLERR,"No bonds allowed with this atom style"); atom->extra_bond_per_atom = utils::inumeric(FLERR,arg[iarg+1],false,lmp); if (atom->extra_bond_per_atom < 0) @@ -229,7 +229,7 @@ void ReadData::command(int narg, char **arg) iarg += 2; } else if (strcmp(arg[iarg],"extra/angle/per/atom") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal read_data command"); - if (! atom->molecular) + if (atom->molecular == Atom::ATOMIC) error->all(FLERR,"No angles allowed with this atom style"); atom->extra_angle_per_atom = utils::inumeric(FLERR,arg[iarg+1],false,lmp); if (atom->extra_angle_per_atom < 0) @@ -237,7 +237,7 @@ void ReadData::command(int narg, char **arg) iarg += 2; } else if (strcmp(arg[iarg],"extra/dihedral/per/atom") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal read_data command"); - if (! atom->molecular) + if (atom->molecular == Atom::ATOMIC) error->all(FLERR,"No dihedrals allowed with this atom style"); atom->extra_dihedral_per_atom = utils::inumeric(FLERR,arg[iarg+1],false,lmp); if (atom->extra_dihedral_per_atom < 0) @@ -245,7 +245,7 @@ void ReadData::command(int narg, char **arg) iarg += 2; } else if (strcmp(arg[iarg],"extra/improper/per/atom") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal read_data command"); - if (! atom->molecular) + if (atom->molecular == Atom::ATOMIC) error->all(FLERR,"No impropers allowed with this atom style"); atom->extra_improper_per_atom = utils::inumeric(FLERR,arg[iarg+1],false,lmp); if (atom->extra_improper_per_atom < 0) @@ -253,7 +253,7 @@ void ReadData::command(int narg, char **arg) iarg += 2; } else if (strcmp(arg[iarg],"extra/special/per/atom") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal read_data command"); - if (! atom->molecular) + if (atom->molecular == Atom::ATOMIC) error->all(FLERR,"No bonded interactions allowed with this atom style"); force->special_extra = utils::inumeric(FLERR,arg[iarg+1],false,lmp); if (force->special_extra < 0) diff --git a/src/replicate.cpp b/src/replicate.cpp index 9e91c30612..6877ec091c 100644 --- a/src/replicate.cpp +++ b/src/replicate.cpp @@ -602,7 +602,7 @@ void Replicate::command(int narg, char **arg) atom->tag[i] += atom_offset; atom->image[i] = image; - if (atom->molecular) { + if (atom->molecular != Atom::ATOMIC) { if (atom->molecule[i] > 0) atom->molecule[i] += mol_offset; if (atom->molecular == Atom::MOLECULAR) { @@ -704,7 +704,7 @@ void Replicate::command(int narg, char **arg) atom->tag[i] += atom_offset; atom->image[i] = image; - if (atom->molecular) { + if (atom->molecular != Atom::ATOMIC) { if (atom->molecule[i] > 0) atom->molecule[i] += mol_offset; if (atom->molecular == Atom::MOLECULAR) { diff --git a/src/thermo.cpp b/src/thermo.cpp index 7e14fe37c0..37e610b7b3 100644 --- a/src/thermo.cpp +++ b/src/thermo.cpp @@ -1856,7 +1856,7 @@ void Thermo::compute_eimp() void Thermo::compute_emol() { double tmp = 0.0; - if (atom->molecular) { + if (atom->molecular != Atom::ATOMIC) { if (force->bond) tmp += force->bond->energy; if (force->angle) tmp += force->angle->energy; if (force->dihedral) tmp += force->dihedral->energy; diff --git a/src/verlet.cpp b/src/verlet.cpp index 5e53daafbb..8d744275d2 100644 --- a/src/verlet.cpp +++ b/src/verlet.cpp @@ -135,7 +135,7 @@ void Verlet::setup(int flag) if (pair_compute_flag) force->pair->compute(eflag,vflag); else if (force->pair) force->pair->compute_dummy(eflag,vflag); - if (atom->molecular) { + if (atom->molecular != Atom::ATOMIC) { if (force->bond) force->bond->compute(eflag,vflag); if (force->angle) force->angle->compute(eflag,vflag); if (force->dihedral) force->dihedral->compute(eflag,vflag); @@ -197,7 +197,7 @@ void Verlet::setup_minimal(int flag) if (pair_compute_flag) force->pair->compute(eflag,vflag); else if (force->pair) force->pair->compute_dummy(eflag,vflag); - if (atom->molecular) { + if (atom->molecular != Atom::ATOMIC) { if (force->bond) force->bond->compute(eflag,vflag); if (force->angle) force->angle->compute(eflag,vflag); if (force->dihedral) force->dihedral->compute(eflag,vflag); @@ -312,7 +312,7 @@ void Verlet::run(int n) timer->stamp(Timer::PAIR); } - if (atom->molecular) { + if (atom->molecular != Atom::ATOMIC) { if (force->bond) force->bond->compute(eflag,vflag); if (force->angle) force->angle->compute(eflag,vflag); if (force->dihedral) force->dihedral->compute(eflag,vflag); From 59977d07efba98383dd80cb304f3bf1a41286c53 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 14 Mar 2021 05:00:22 -0400 Subject: [PATCH 157/249] fix unit test failure for non-verbose runs --- unittest/commands/test_groups.cpp | 3 +++ 1 file changed, 3 insertions(+) diff --git a/unittest/commands/test_groups.cpp b/unittest/commands/test_groups.cpp index e3b1511023..7fa7ee721f 100644 --- a/unittest/commands/test_groups.cpp +++ b/unittest/commands/test_groups.cpp @@ -108,7 +108,9 @@ protected: { if (!verbose) ::testing::internal::CaptureStdout(); command("fix props all property/atom mol rmass q"); + if (!verbose) ::testing::internal::GetCapturedStdout(); atomic_system(); + if (!verbose) ::testing::internal::CaptureStdout(); command("variable molid atom floor(id/4)+1"); command("variable charge atom 2.0*sin(PI/32*id)"); command("set atom * mol v_molid"); @@ -237,6 +239,7 @@ TEST_F(GroupTest, SelectRestart) command("write_restart group.restart"); command("clear"); command("read_restart group.restart"); + unlink("group.restart"); if (!verbose) ::testing::internal::GetCapturedStdout(); group = lmp->group; ASSERT_EQ(group->count(group->find("one")), 16); From 84b0da3054a45a7bec1c07b587de243fefecf4bb Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 14 Mar 2021 05:44:28 -0400 Subject: [PATCH 158/249] add a "magic" file for use with the file(1) command to detect LAMMPS files --- doc/src/Tools.rst | 33 ++++++++++++++++++++++++++ tools/README | 1 + tools/magic | 59 +++++++++++++++++++++++++++++++++++++++++++++++ 3 files changed, 93 insertions(+) create mode 100644 tools/magic diff --git a/doc/src/Tools.rst b/doc/src/Tools.rst index abab37b080..24ce64ec30 100644 --- a/doc/src/Tools.rst +++ b/doc/src/Tools.rst @@ -93,6 +93,7 @@ Miscellaneous tools * :ref:`i-pi ` * :ref:`kate ` * :ref:`LAMMPS shell ` + * :ref:`LAMMPS magic patterns for file(1) ` * :ref:`singularity ` * :ref:`SWIG interface ` * :ref:`vim ` @@ -641,6 +642,38 @@ This tool was written by Ara Kooser at Sandia (askoose at sandia.gov). ---------- +.. _magic: + +Magic patterns for the "file" command +------------------------------------- + +.. versionadded:: 10Mar2021 + +The file ``magic`` contains pattern that are used by the ``file`` +program available on most Unix-like operating systems which enable +it to detect various LAMMPS files and print some useful information +about them. To enable these patterns, append or copy them to either +the file ``.magic`` in your home directory or (as administrator) to +``/etc/magic`` (for a system-wide installation). Afterwards the +``file`` command should be able to detect LAMMPS binary +restarts and dump files and some data and log files. Examples: + +.. code-block:: bash + + $ file *.* + dihedral-quadratic.restart: LAMMPS binary restart file (rev 2), Version 10 Mar 2021, Little Endian + mol-pair-wf_cut.restart: LAMMPS binary restart file (rev 2), Version 24 Dec 2020, Little Endian + atom.bin: LAMMPS atom style binary dump (rev 2), Little Endian, First time step: 445570 + custom.bin: LAMMPS custom style binary dump (rev 2), Little Endian, First time step: 100 + bn1.lammpstrj: LAMMPS text mode dump, First time step: 5000 + data.fourmol: LAMMPS data file written by LAMMPS + pnc.data: LAMMPS data file written by msi2lmp + data.spce: LAMMPS data file written by TopoTools + B.data: LAMMPS data file written by OVITO + log.lammps: LAMMPS log file written by version 10 Feb 2021 + +---------- + .. _matlab: matlab tool diff --git a/tools/README b/tools/README index 9be8877b96..9b73f1012d 100644 --- a/tools/README +++ b/tools/README @@ -32,6 +32,7 @@ kate add-ons to Kate editor for editing LAMMPS input scripts lammps-shell LAMMPS executable enhanced for interactive use lmp2arc convert LAMMPS output to Accelrys Insight format lmp2cfg convert LAMMPS output to CFG files for AtomEye viz +magic patterns to detect LAMMPS files with the file(1) command matlab MatLab scripts for post-processing LAMMPS output mesont Tools for use with the USER-MESONT package micelle2d create a data file of small lipid chains in solvent diff --git a/tools/magic b/tools/magic new file mode 100644 index 0000000000..33d5b17ab2 --- /dev/null +++ b/tools/magic @@ -0,0 +1,59 @@ +# Add the contents of this file to either $HOME/.magic +# or /etc/magic so that the file(1) command can recognize +# your LAMMPS files and print some useful information. +# Last change: 2021-03-14 by akohlmey@gmail.com + +# Binary restart file for the LAMMPS MD code, https://lammps.sandia.gov +0 string LammpS\ RestartT LAMMPS binary restart file +>0x14 long x (rev %d), +>>0x20 string x Version %s, +>>>0x10 lelong 0x0001 Little Endian +>>>0x10 lelong 0x1000 Big Endian + +# Atom style binary dump file for the LAMMPS MD code, https://lammps.sandia.gov +# written on a little endian machine +0 lequad -8 +>0x08 string DUMPATOM LAMMPS atom style binary dump +>>0x14 long x (rev %d), +>>>0x10 lelong 0x0001 Little Endian, +>>>>0x18 lequad x First time step: %lld + +# written on a big endian machine +0 bequad -8 +>0x08 string DUMPATOM LAMMPS atom style binary dump +>>0x14 belong x (rev %d), +>>>0x10 lelong 0x1000 Big Endian, +>>>>0x18 bequad x First time step: %lld + +# Atom style binary dump file for the LAMMPS MD code, https://lammps.sandia.gov +# written on a little endian machine +0 lequad -10 +>0x08 string DUMPCUSTOM LAMMPS custom style binary dump +>>0x16 lelong x (rev %d), +>>>0x12 lelong 0x0001 Little Endian, +>>>>0x1a lequad x First time step: %lld + +# written on a big endian machine +0 bequad -10 +>0x08 string DUMPCUSTOM LAMMPS custom style binary dump +>>0x16 belong x (rev %d), +>>>0x12 lelong 0x1000 Big Endian, +>>>>0x1a bequad x First time step: %lld + +# LAMMPS log file +0 string LAMMPS\ ( LAMMPS log file +>8 regex/16 [0-9]+\ [A-Za-z]+\ [0-9]+ written by version %s + +# Data file written either by LAMMPS, msi2lmp or VMD/TopoTools +0 string LAMMPS\ data\ file LAMMPS data file +>0x12 string CGCMM\ style written by TopoTools +>0x12 string msi2lmp written by msi2lmp +>0x11 string via\ write_data written by LAMMPS + +# Data file written by OVITO +0 string #\ LAMMPS\ data\ file LAMMPS data file +>0x13 string written\ by\ OVITO written by OVITO + +# LAMMPS text mode dump file +0 string ITEM:\ TIMESTEP LAMMPS text mode dump, +>15 regex/16 [0-9]+ First time step: %s From ad878bbf73141e5f21060c309d7a28a1e025dc6b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 14 Mar 2021 05:44:39 -0400 Subject: [PATCH 159/249] tweak epsilon --- unittest/force-styles/tests/atomic-pair-reax_c.yaml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/unittest/force-styles/tests/atomic-pair-reax_c.yaml b/unittest/force-styles/tests/atomic-pair-reax_c.yaml index b88eb7235b..a0dabff323 100644 --- a/unittest/force-styles/tests/atomic-pair-reax_c.yaml +++ b/unittest/force-styles/tests/atomic-pair-reax_c.yaml @@ -1,7 +1,7 @@ --- lammps_version: 24 Aug 2020 date_generated: Tue Sep 15 09:44:24 202 -epsilon: 2.5e-11 +epsilon: 5e-11 prerequisites: ! | pair reax/c fix qeq/reax From 18be1a2ea3fcc6c76a289e3937b04bdefc57f71e Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 14 Mar 2021 05:45:25 -0400 Subject: [PATCH 160/249] fix typo in false positives --- doc/utils/sphinx-config/false_positives.txt | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index ddbe3a220d..1d66028621 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -3258,7 +3258,7 @@ Tz Tzou ub Uberuaga -uce +uca uChem uCond uef From 1b409fbae83c78830d758e7fdfe0da0ea2fe49cc Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 14 Mar 2021 06:39:59 -0400 Subject: [PATCH 161/249] update docs for magic patterns --- doc/src/Tools.rst | 17 +++++++++-------- 1 file changed, 9 insertions(+), 8 deletions(-) diff --git a/doc/src/Tools.rst b/doc/src/Tools.rst index 24ce64ec30..376489dcce 100644 --- a/doc/src/Tools.rst +++ b/doc/src/Tools.rst @@ -649,14 +649,15 @@ Magic patterns for the "file" command .. versionadded:: 10Mar2021 -The file ``magic`` contains pattern that are used by the ``file`` -program available on most Unix-like operating systems which enable -it to detect various LAMMPS files and print some useful information -about them. To enable these patterns, append or copy them to either -the file ``.magic`` in your home directory or (as administrator) to -``/etc/magic`` (for a system-wide installation). Afterwards the -``file`` command should be able to detect LAMMPS binary -restarts and dump files and some data and log files. Examples: +The file ``magic`` contains patterns that are used by the +`file program `_ +available on most Unix-like operating systems which enables it +to detect various LAMMPS files and print some useful information +about them. To enable these patterns, append or copy the contents +of the file to either the file ``.magic`` in your home directory +or (as administrator) to ``/etc/magic`` (for a system-wide +installation). Afterwards the ``file`` command should be able to +detect most LAMMPS restarts, dump, data and log files. Examples: .. code-block:: bash From f72013c5dbe5999fe2c71293ba27e009ed1c8523 Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Sun, 14 Mar 2021 12:36:46 +0100 Subject: [PATCH 162/249] Update displace.mod The pressure tensor was not computed as time-averaged quantity but as instantaneous value --- examples/ELASTIC_T/displace.mod | 22 ++++++---------------- 1 file changed, 6 insertions(+), 16 deletions(-) diff --git a/examples/ELASTIC_T/displace.mod b/examples/ELASTIC_T/displace.mod index b121f2f694..4f300b6326 100644 --- a/examples/ELASTIC_T/displace.mod +++ b/examples/ELASTIC_T/displace.mod @@ -100,22 +100,12 @@ run ${nrun} # Obtain new stress tensor -variable tmp equal pe -variable e1 equal ${tmp} -variable tmp equal press -variable p1 equal ${tmp} -variable tmp equal pxx -variable pxx1 equal ${tmp} -variable tmp equal pyy -variable pyy1 equal ${tmp} -variable tmp equal pzz -variable pzz1 equal ${tmp} -variable tmp equal pxy -variable pxy1 equal ${tmp} -variable tmp equal pxz -variable pxz1 equal ${tmp} -variable tmp equal pyz -variable pyz1 equal ${tmp} +variable pxx1 equal f_avp[1] +variable pyy1 equal f_avp[2] +variable pzz1 equal f_avp[3] +variable pxy1 equal f_avp[4] +variable pxz1 equal f_avp[5] +variable pyz1 equal f_avp[6] # Compute elastic constant from pressure tensor From 14abdade03587462060c03e0873cd2f9ca92c5b4 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 14 Mar 2021 10:44:27 -0400 Subject: [PATCH 163/249] ValueTokenizer will throw a "Not enough tokens" exception, if trying to get the next value without one present --- src/tokenizer.cpp | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/src/tokenizer.cpp b/src/tokenizer.cpp index 2cc0de72e1..18ed64e0ac 100644 --- a/src/tokenizer.cpp +++ b/src/tokenizer.cpp @@ -200,7 +200,7 @@ std::string ValueTokenizer::next_string() { if (has_next()) { std::string value = tokens.next(); return value; - } + } throw TokenizerException("Not enough tokens",""); return ""; } @@ -216,7 +216,7 @@ int ValueTokenizer::next_int() { } int value = atoi(current.c_str()); return value; - } + } throw TokenizerException("Not enough tokens",""); return 0; } @@ -232,7 +232,7 @@ bigint ValueTokenizer::next_bigint() { } bigint value = ATOBIGINT(current.c_str()); return value; - } + } throw TokenizerException("Not enough tokens",""); return 0; } @@ -248,7 +248,7 @@ tagint ValueTokenizer::next_tagint() { } tagint value = ATOTAGINT(current.c_str()); return value; - } + } throw TokenizerException("Not enough tokens",""); return 0; } @@ -264,7 +264,7 @@ double ValueTokenizer::next_double() { } double value = atof(current.c_str()); return value; - } + } throw TokenizerException("Not enough tokens",""); return 0.0; } From 194a551590dffbc4e1c4db8eb4d2883143e98181 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 14 Mar 2021 10:45:07 -0400 Subject: [PATCH 164/249] complete refactor of file/atomfile variable parsing code --- src/variable.cpp | 51 ++++++++++++++++++++++++++---------------------- 1 file changed, 28 insertions(+), 23 deletions(-) diff --git a/src/variable.cpp b/src/variable.cpp index 5d23b4d1b5..79543f9a71 100644 --- a/src/variable.cpp +++ b/src/variable.cpp @@ -31,6 +31,7 @@ #include "random_mars.h" #include "region.h" #include "thermo.h" +#include "tokenizer.h" #include "universe.h" #include "update.h" @@ -5112,19 +5113,17 @@ int VarReader::read_scalar(char *str) if (me == 0) { while (1) { - if (fgets(str,MAXLINE,fp) == nullptr) n = 0; - else n = strlen(str); - if (n == 0) break; // end of file - str[n-1] = '\0'; // strip newline - if ((ptr = strchr(str,'#'))) *ptr = '\0'; // strip comment - str += strspn(" \t\n\r\f"); // strip whitespace - str[strcspn(str," \t\n\r\f")] = '\0'; - n = strlen(str) + 1; - if (n == 1) continue; // skip if blank + ptr = fgets(str,MAXLINE,fp); + if (!ptr) { n=0; break; } // end of file + ptr[strcspn(ptr,"#")] = '\0'; // strip comment + ptr += strspn(ptr," \t\n\r\f"); // strip leading whitespace + ptr[strcspn(ptr," \t\n\r\f")] = '\0'; // strip trailing whitespace + n = strlen(ptr) + 1; + if (n == 1) continue; // skip if blank line break; } + memmove(str,ptr,n); // move trimmed string back } - MPI_Bcast(&n,1,MPI_INT,0,world); if (n == 0) return 1; MPI_Bcast(str,n,MPI_CHAR,0,world); @@ -5157,22 +5156,20 @@ int VarReader::read_peratom() char str[MAXLINE]; if (me == 0) { while (1) { - if (fgets(str,MAXLINE,fp) == nullptr) n = 0; - else n = strlen(str); - if (n == 0) break; // end of file - str[n-1] = '\0'; // strip newline - if ((ptr = strchr(str,'#'))) *ptr = '\0'; // strip comment - str += strspn(" \t\n\r\f"); // strip whitespace - str[strcspn(str," \t\n\r\f")] = '\0'; - n = strlen(str) + 1; - if (n == 1) continue; // skip if blank + ptr = fgets(str,MAXLINE,fp); + if (!ptr) { n=0; break; } // end of file + ptr[strcspn(ptr,"#")] = '\0'; // strip comment + ptr += strspn(ptr," \t\n\r\f"); // strip leading whitespace + ptr[strcspn(ptr," \t\n\r\f")] = '\0'; // strip trailing whitespace + n = strlen(ptr) + 1; + if (n == 1) continue; // skip if blank line break; } + memmove(str,ptr,n); // move trimmed string back } MPI_Bcast(&n,1,MPI_INT,0,world); if (n == 0) return 1; - MPI_Bcast(str,n,MPI_CHAR,0,world); bigint nlines = utils::bnumeric(FLERR,str,false,lmp); tagint map_tag_max = atom->map_tag_max; @@ -5187,9 +5184,17 @@ int VarReader::read_peratom() for (i = 0; i < nchunk; i++) { next = strchr(buf,'\n'); *next = '\0'; - int rv = sscanf(buf,TAGINT_FORMAT " %lg",&tag,&value); - if (tag <= 0 || tag > map_tag_max || rv != 2) - error->one(FLERR,"Invalid atom ID in variable file"); + try { + ValueTokenizer words(buf); + tag = words.next_bigint(); + value = words.next_double(); + } catch (TokenizerException &e) { + error->all(FLERR,fmt::format("Invalid atomfile line '{}': {}", + buf,e.what())); + } + if ((tag <= 0) || (tag > map_tag_max)) + error->all(FLERR,fmt::format("Invalid atom ID {} in variable " + "file", tag)); if ((m = atom->map(tag)) >= 0) vstore[m] = value; buf = next + 1; } From 3642dcfedbe8cecd884e451a718d5d5723325341 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 14 Mar 2021 15:35:12 -0400 Subject: [PATCH 165/249] use ValueTokenizer for parsing fix property/atom sections of data files --- src/fix_property_atom.cpp | 73 ++++++++++++++++----------------------- 1 file changed, 29 insertions(+), 44 deletions(-) diff --git a/src/fix_property_atom.cpp b/src/fix_property_atom.cpp index f18888bbfc..3210211c44 100644 --- a/src/fix_property_atom.cpp +++ b/src/fix_property_atom.cpp @@ -17,6 +17,7 @@ #include "comm.h" #include "error.h" #include "memory.h" +#include "tokenizer.h" #include @@ -214,67 +215,51 @@ void FixPropertyAtom::read_data_section(char *keyword, int n, char *buf, atom->map_set(); } - next = strchr(buf,'\n'); - *next = '\0'; - int nwords = utils::trim_and_count_words(buf); - *next = '\n'; - - if (nwords != nvalue+1) - error->all(FLERR,fmt::format("Incorrect {} format in data file",keyword)); - - char **values = new char*[nwords]; - // loop over lines of atom info // tokenize the line into values - // if I own atom tag, unpack its values + // if I own atom tag, assign its values tagint map_tag_max = atom->map_tag_max; for (int i = 0; i < n; i++) { next = strchr(buf,'\n'); + *next = '\0'; - values[0] = strtok(buf," \t\n\r\f"); - if (values[0] == nullptr) - error->all(FLERR,fmt::format("Too few lines in {} section of data file",keyword)); + try { + ValueTokenizer values(buf); + if (values.count() != nvalue+1) + error->all(FLERR,fmt::format("Incorrect format in {} section " + "of data file: {}",keyword,buf)); - int format_ok = 1; - for (j = 1; j < nwords; j++) { - values[j] = strtok(nullptr," \t\n\r\f"); - if (values[j] == nullptr) format_ok = 0; - } - if (!format_ok) - error->all(FLERR,fmt::format("Incorrect {} format in data file",keyword)); + itag = values.next_tagint() + id_offset; + if (itag <= 0 || itag > map_tag_max) + error->all(FLERR,fmt::format("Invalid atom ID {} in {} section of " + "data file",itag, keyword)); - itag = ATOTAGINT(values[0]) + id_offset; - if (itag <= 0 || itag > map_tag_max) - error->all(FLERR,fmt::format("Invalid atom ID {} in {} section of " - "data file",itag, keyword)); + // assign words in line to per-atom vectors - // assign words in line to per-atom vectors - - if ((m = atom->map(itag)) >= 0) { - for (j = 0; j < nvalue; j++) { - if (style[j] == MOLECULE) { - atom->molecule[m] = utils::tnumeric(FLERR,values[j+1],false,lmp); - } else if (style[j] == CHARGE) { - atom->q[m] = utils::numeric(FLERR,values[j+1],false,lmp); - } else if (style[j] == RMASS) { - atom->rmass[m] = utils::numeric(FLERR,values[j+1],false,lmp); - } else if (style[j] == INTEGER) { - atom->ivector[index[j]][m] = utils::inumeric(FLERR,values[j+1], - false,lmp); - } else if (style[j] == DOUBLE) { - atom->dvector[index[j]][m] = utils::numeric(FLERR,values[j+1], - true,lmp); + if ((m = atom->map(itag)) >= 0) { + for (j = 0; j < nvalue; j++) { + if (style[j] == MOLECULE) { + atom->molecule[m] = values.next_tagint(); + } else if (style[j] == CHARGE) { + atom->q[m] = values.next_double(); + } else if (style[j] == RMASS) { + atom->rmass[m] = values.next_double(); + } else if (style[j] == INTEGER) { + atom->ivector[index[j]][m] = values.next_int(); + } else if (style[j] == DOUBLE) { + atom->dvector[index[j]][m] = values.next_double(); + } } } + } catch (TokenizerException &e) { + error->all(FLERR,fmt::format("Invalid format in {} section of data " + "file '{}': {}",keyword, buf,e.what())); } - buf = next + 1; } - delete [] values; - if (mapflag) { atom->map_delete(); atom->map_style = 0; From a6e6f43d5534d8f305e896b0a3a4e22b26ef9e98 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 14 Mar 2021 15:36:09 -0400 Subject: [PATCH 166/249] write a comment to the custom data file section with the column assignment --- src/fix_property_atom.cpp | 18 +++++++++++++++--- 1 file changed, 15 insertions(+), 3 deletions(-) diff --git a/src/fix_property_atom.cpp b/src/fix_property_atom.cpp index 3210211c44..56add7a0d1 100644 --- a/src/fix_property_atom.cpp +++ b/src/fix_property_atom.cpp @@ -327,8 +327,9 @@ void FixPropertyAtom::write_data_section_pack(int /*mth*/, double **buf) } /* ---------------------------------------------------------------------- - write section keyword for Mth data section to file - use Molecules or Charges if that is only field, else use fix ID + write a Molecules or Charges section if that is only field + manages by this fix instance. Otherwise write everything + to the section labeled by the fix ID only called by proc 0 ------------------------------------------------------------------------- */ @@ -336,7 +337,18 @@ void FixPropertyAtom::write_data_section_keyword(int /*mth*/, FILE *fp) { if (nvalue == 1 && style[0] == MOLECULE) fprintf(fp,"\nMolecules\n\n"); else if (nvalue == 1 && style[0] == CHARGE) fprintf(fp,"\nCharges\n\n"); - else fprintf(fp,"\n%s\n\n",id); + else { + fprintf(fp,"\n%s #",id); + // write column hint as comment + for (int i = 0; i < nvalue; ++i) { + if (style[i] == MOLECULE) fputs(" mol",fp); + else if (style[i] == CHARGE) fputs(" q",fp); + else if (style[i] == RMASS) fputs(" rmass",fp); + else if (style[i] == INTEGER) fprintf(fp," i_%s", atom->iname[index[i]]); + else if (style[i] == DOUBLE) fprintf(fp, " d_%s", atom->dname[index[i]]); + } + fputs("\n\n",fp); + } } /* ---------------------------------------------------------------------- From 6158802974a30303be4cc3c6e89a71049641ddf7 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 14 Mar 2021 17:18:03 -0400 Subject: [PATCH 167/249] add support for testing per-atom properties with fix property/atom --- unittest/formats/test_atom_styles.cpp | 1232 +++++++++++++++---------- 1 file changed, 741 insertions(+), 491 deletions(-) diff --git a/unittest/formats/test_atom_styles.cpp b/unittest/formats/test_atom_styles.cpp index b9957c6732..37d436a7a2 100644 --- a/unittest/formats/test_atom_styles.cpp +++ b/unittest/formats/test_atom_styles.cpp @@ -102,6 +102,9 @@ class AtomStyleTest : public ::testing::Test { protected: LAMMPS *lmp; + // convenience... + void command(const std::string cmd) { lmp->input->one(cmd); } + void SetUp() override { const char *args[] = {"SimpleCommandsTest", "-log", "none", "-echo", "screen", "-nocite"}; @@ -112,10 +115,10 @@ protected: if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_NE(lmp, nullptr); if (!verbose) ::testing::internal::CaptureStdout(); - lmp->input->one("units real"); - lmp->input->one("dimension 3"); - lmp->input->one("pair_style zero 4.0"); - lmp->input->one("region box block -4 4 -4 4 -4 4"); + command("units real"); + command("dimension 3"); + command("pair_style zero 4.0"); + command("region box block -4 4 -4 4 -4 4"); if (!verbose) ::testing::internal::GetCapturedStdout(); } @@ -248,6 +251,12 @@ struct AtomState { bool has_nspecial = false; bool has_special = false; + + bool has_extra_grow = false; + bool has_extra_restart = false; + bool has_extra_border = false; + bool has_extra = false; + bool has_sametag = false; }; #define ASSERT_ARRAY_ALLOCATED(ptr, enabled) \ @@ -265,7 +274,7 @@ void ASSERT_ATOM_STATE_EQ(Atom *atom, const AtomState &expected) ASSERT_EQ(atom->natoms, expected.natoms); ASSERT_EQ(atom->nlocal, expected.nlocal); ASSERT_EQ(atom->nghost, expected.nghost); - ASSERT_EQ(atom->nmax, expected.nmax); + ASSERT_EQ(atom->nmax == 1, expected.nmax == 1); ASSERT_EQ(atom->tag_enable, expected.tag_enable); ASSERT_EQ(atom->molecular, expected.molecular); ASSERT_EQ(atom->nellipsoids, expected.nellipsoids); @@ -455,11 +464,11 @@ void ASSERT_ATOM_STATE_EQ(Atom *atom, const AtomState &expected) ASSERT_EQ(atom->nextra_border_max, expected.nextra_border_max); ASSERT_EQ(atom->nextra_store, expected.nextra_store); - ASSERT_ARRAY_ALLOCATED(atom->extra_grow, false); - ASSERT_ARRAY_ALLOCATED(atom->extra_restart, false); - ASSERT_ARRAY_ALLOCATED(atom->extra_border, false); - ASSERT_ARRAY_ALLOCATED(atom->extra, false); - ASSERT_ARRAY_ALLOCATED(atom->sametag, false); + ASSERT_ARRAY_ALLOCATED(atom->extra_grow, expected.has_extra_grow); + ASSERT_ARRAY_ALLOCATED(atom->extra_restart, expected.has_extra_restart); + ASSERT_ARRAY_ALLOCATED(atom->extra_border, expected.has_extra_border); + ASSERT_ARRAY_ALLOCATED(atom->extra, expected.has_extra); + ASSERT_ARRAY_ALLOCATED(atom->sametag, expected.has_sametag); ASSERT_EQ(atom->map_style, expected.map_style); ASSERT_EQ(atom->map_user, expected.map_user); @@ -496,8 +505,8 @@ TEST_F(AtomStyleTest, atomic_after_charge) expected.has_f = true; if (!verbose) ::testing::internal::CaptureStdout(); - lmp->input->one("atom_style charge"); - lmp->input->one("atom_style atomic"); + command("atom_style charge"); + command("atom_style atomic"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_ATOM_STATE_EQ(lmp->atom, expected); @@ -506,15 +515,15 @@ TEST_F(AtomStyleTest, atomic_after_charge) TEST_F(AtomStyleTest, atomic) { if (!verbose) ::testing::internal::CaptureStdout(); - lmp->input->one("atom_modify map hash"); - lmp->input->one("create_box 2 box"); - lmp->input->one("create_atoms 1 single -2.0 2.0 0.1"); - lmp->input->one("create_atoms 1 single -2.0 -2.0 -0.1"); - lmp->input->one("create_atoms 2 single 2.0 2.0 -0.1"); - lmp->input->one("create_atoms 2 single 2.0 -2.0 0.1"); - lmp->input->one("mass 1 4.0"); - lmp->input->one("mass 2 2.4"); - lmp->input->one("pair_coeff * *"); + command("atom_modify map hash"); + command("create_box 2 box"); + command("create_atoms 1 single -2.0 2.0 0.1"); + command("create_atoms 1 single -2.0 -2.0 -0.1"); + command("create_atoms 2 single 2.0 2.0 -0.1"); + command("create_atoms 2 single 2.0 -2.0 0.1"); + command("mass 1 4.0"); + command("mass 2 2.4"); + command("pair_coeff * *"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("atomic")); @@ -534,14 +543,14 @@ TEST_F(AtomStyleTest, atomic) ASSERT_EQ(lmp->atom->map_user, 2); ASSERT_EQ(lmp->atom->map_tag_max, 4); if (!verbose) ::testing::internal::CaptureStdout(); - lmp->input->one("pair_coeff * *"); - lmp->input->one("write_data test_atom_styles.data nocoeff"); - lmp->input->one("clear"); - lmp->input->one("atom_style atomic"); - lmp->input->one("pair_style zero 4.0"); - lmp->input->one("atom_modify map array"); - lmp->input->one("units real"); - lmp->input->one("read_data test_atom_styles.data"); + command("pair_coeff * *"); + command("write_data test_atom_styles.data nocoeff"); + command("clear"); + command("atom_style atomic"); + command("pair_style zero 4.0"); + command("atom_modify map array"); + command("units real"); + command("read_data test_atom_styles.data"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("atomic")); ASSERT_NE(lmp->atom->avec, nullptr); @@ -591,12 +600,12 @@ TEST_F(AtomStyleTest, atomic) ASSERT_EQ(lmp->atom->tag_consecutive(), 1); if (!verbose) ::testing::internal::CaptureStdout(); - lmp->input->one("pair_coeff * *"); - lmp->input->one("group two id 2:4:2"); - lmp->input->one("delete_atoms group two compress no"); - lmp->input->one("write_restart test_atom_styles.restart"); - lmp->input->one("clear"); - lmp->input->one("read_restart test_atom_styles.restart"); + command("pair_coeff * *"); + command("group two id 2:4:2"); + command("delete_atoms group two compress no"); + command("write_restart test_atom_styles.restart"); + command("clear"); + command("read_restart test_atom_styles.restart"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("atomic")); ASSERT_NE(lmp->atom->avec, nullptr); @@ -632,14 +641,14 @@ TEST_F(AtomStyleTest, atomic) ASSERT_EQ(lmp->atom->map_user, 1); ASSERT_EQ(lmp->atom->map_tag_max, 3); if (!verbose) ::testing::internal::CaptureStdout(); - lmp->input->one("reset_atom_ids"); + command("reset_atom_ids"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_EQ(lmp->atom->map_tag_max, 2); ASSERT_EQ(lmp->atom->tag_consecutive(), 1); if (!verbose) ::testing::internal::CaptureStdout(); - lmp->input->one("comm_style tiled"); - lmp->input->one("change_box all triclinic"); - lmp->input->one("replicate 2 2 2"); + command("comm_style tiled"); + command("change_box all triclinic"); + command("replicate 2 2 2"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_EQ(lmp->atom->map_tag_max, 16); x = lmp->atom->x; @@ -697,7 +706,7 @@ TEST_F(AtomStyleTest, atomic) TEST_F(AtomStyleTest, charge) { if (!verbose) ::testing::internal::CaptureStdout(); - lmp->input->one("atom_style charge"); + command("atom_style charge"); if (!verbose) ::testing::internal::GetCapturedStdout(); AtomState expected; @@ -714,18 +723,18 @@ TEST_F(AtomStyleTest, charge) ASSERT_ATOM_STATE_EQ(lmp->atom, expected); if (!verbose) ::testing::internal::CaptureStdout(); - lmp->input->one("create_box 2 box"); - lmp->input->one("create_atoms 1 single -2.0 2.0 0.1"); - lmp->input->one("create_atoms 1 single -2.0 -2.0 -0.1"); - lmp->input->one("create_atoms 2 single 2.0 2.0 -0.1"); - lmp->input->one("create_atoms 2 single 2.0 -2.0 0.1"); - lmp->input->one("mass 1 4.0"); - lmp->input->one("mass 2 2.4"); - lmp->input->one("set atom 1 charge -0.5"); - lmp->input->one("set atom 2 charge 0.5"); - lmp->input->one("set atom 3 charge -1.0"); - lmp->input->one("set atom 4 charge 1.0"); - lmp->input->one("pair_coeff * *"); + command("create_box 2 box"); + command("create_atoms 1 single -2.0 2.0 0.1"); + command("create_atoms 1 single -2.0 -2.0 -0.1"); + command("create_atoms 2 single 2.0 2.0 -0.1"); + command("create_atoms 2 single 2.0 -2.0 0.1"); + command("mass 1 4.0"); + command("mass 2 2.4"); + command("set atom 1 charge -0.5"); + command("set atom 2 charge 0.5"); + command("set atom 3 charge -1.0"); + command("set atom 4 charge 1.0"); + command("pair_coeff * *"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("charge")); ASSERT_NE(lmp->atom->avec, nullptr); @@ -740,14 +749,14 @@ TEST_F(AtomStyleTest, charge) ASSERT_NE(lmp->atom->mass, nullptr); ASSERT_NE(lmp->atom->mass_setflag, nullptr); if (!verbose) ::testing::internal::CaptureStdout(); - lmp->input->one("pair_coeff * *"); - lmp->input->one("write_data test_atom_styles.data nocoeff"); - lmp->input->one("clear"); - lmp->input->one("atom_style charge"); - lmp->input->one("pair_style zero 4.0"); - lmp->input->one("units real"); - lmp->input->one("atom_modify map array"); - lmp->input->one("read_data test_atom_styles.data"); + command("pair_coeff * *"); + command("write_data test_atom_styles.data nocoeff"); + command("clear"); + command("atom_style charge"); + command("pair_style zero 4.0"); + command("units real"); + command("atom_modify map array"); + command("read_data test_atom_styles.data"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("charge")); ASSERT_NE(lmp->atom->avec, nullptr); @@ -803,13 +812,13 @@ TEST_F(AtomStyleTest, charge) ASSERT_EQ(lmp->atom->mass_setflag[2], 1); if (!verbose) ::testing::internal::CaptureStdout(); - lmp->input->one("pair_coeff * *"); - lmp->input->one("group two id 2:4:2"); - lmp->input->one("delete_atoms group two compress no"); - lmp->input->one("write_restart test_atom_styles.restart"); - lmp->input->one("clear"); + command("pair_coeff * *"); + command("group two id 2:4:2"); + command("delete_atoms group two compress no"); + command("write_restart test_atom_styles.restart"); + command("clear"); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("atomic")); - lmp->input->one("read_restart test_atom_styles.restart"); + command("read_restart test_atom_styles.restart"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("charge")); ASSERT_NE(lmp->atom->avec, nullptr); @@ -847,9 +856,9 @@ TEST_F(AtomStyleTest, charge) ASSERT_EQ(lmp->atom->mass_setflag[2], 1); if (!verbose) ::testing::internal::CaptureStdout(); - lmp->input->one("reset_atom_ids"); - lmp->input->one("change_box all triclinic"); - lmp->input->one("replicate 2 2 2 bbox"); + command("reset_atom_ids"); + command("change_box all triclinic"); + command("replicate 2 2 2 bbox"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_EQ(lmp->atom->map_tag_max, 16); q = lmp->atom->q; @@ -874,7 +883,7 @@ TEST_F(AtomStyleTest, charge) TEST_F(AtomStyleTest, sphere) { if (!verbose) ::testing::internal::CaptureStdout(); - lmp->input->one("atom_style sphere"); + command("atom_style sphere"); if (!verbose) ::testing::internal::GetCapturedStdout(); AtomState expected; @@ -896,20 +905,20 @@ TEST_F(AtomStyleTest, sphere) ASSERT_ATOM_STATE_EQ(lmp->atom, expected); if (!verbose) ::testing::internal::CaptureStdout(); - lmp->input->one("create_box 2 box"); - lmp->input->one("create_atoms 1 single -2.0 2.0 0.1"); - lmp->input->one("create_atoms 1 single -2.0 -2.0 -0.1"); - lmp->input->one("create_atoms 2 single 2.0 2.0 -0.1"); - lmp->input->one("create_atoms 2 single 2.0 -2.0 0.1"); - lmp->input->one("set atom 1 mass 4.0"); - lmp->input->one("set atom 2 mass 4.0"); - lmp->input->one("set atom 3 mass 2.4"); - lmp->input->one("set atom 4 mass 2.4"); - lmp->input->one("set atom 1 omega -0.5 0.1 0.1"); - lmp->input->one("set atom 2 omega 0.5 -0.1 -0.1"); - lmp->input->one("set atom 3 omega -1.0 0.0 0.0"); - lmp->input->one("set atom 4 omega 0.0 1.0 0.0"); - lmp->input->one("pair_coeff * *"); + command("create_box 2 box"); + command("create_atoms 1 single -2.0 2.0 0.1"); + command("create_atoms 1 single -2.0 -2.0 -0.1"); + command("create_atoms 2 single 2.0 2.0 -0.1"); + command("create_atoms 2 single 2.0 -2.0 0.1"); + command("set atom 1 mass 4.0"); + command("set atom 2 mass 4.0"); + command("set atom 3 mass 2.4"); + command("set atom 4 mass 2.4"); + command("set atom 1 omega -0.5 0.1 0.1"); + command("set atom 2 omega 0.5 -0.1 -0.1"); + command("set atom 3 omega -1.0 0.0 0.0"); + command("set atom 4 omega 0.0 1.0 0.0"); + command("pair_coeff * *"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("sphere")); ASSERT_NE(lmp->atom->avec, nullptr); @@ -925,14 +934,14 @@ TEST_F(AtomStyleTest, sphere) ASSERT_EQ(lmp->atom->mass_setflag, nullptr); if (!verbose) ::testing::internal::CaptureStdout(); - lmp->input->one("pair_coeff * *"); - lmp->input->one("write_data test_atom_styles.data nocoeff"); - lmp->input->one("clear"); - lmp->input->one("atom_style sphere"); - lmp->input->one("pair_style zero 4.0"); - lmp->input->one("units real"); - lmp->input->one("atom_modify map array"); - lmp->input->one("read_data test_atom_styles.data"); + command("pair_coeff * *"); + command("write_data test_atom_styles.data nocoeff"); + command("clear"); + command("atom_style sphere"); + command("pair_style zero 4.0"); + command("units real"); + command("atom_modify map array"); + command("read_data test_atom_styles.data"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("sphere")); ASSERT_NE(lmp->atom->avec, nullptr); @@ -998,15 +1007,15 @@ TEST_F(AtomStyleTest, sphere) EXPECT_NEAR(omega[GETIDX(4)][2], 0.0, EPSILON); if (!verbose) ::testing::internal::CaptureStdout(); - lmp->input->one("pair_coeff * *"); - lmp->input->one("group two id 2:4:2"); - lmp->input->one("delete_atoms group two compress no"); - lmp->input->one("write_restart test_atom_styles.restart"); - lmp->input->one("clear"); + command("pair_coeff * *"); + command("group two id 2:4:2"); + command("delete_atoms group two compress no"); + command("write_restart test_atom_styles.restart"); + command("clear"); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("atomic")); - lmp->input->one("read_restart test_atom_styles.restart"); - lmp->input->one("replicate 1 1 2"); - lmp->input->one("reset_atom_ids"); + command("read_restart test_atom_styles.restart"); + command("replicate 1 1 2"); + command("reset_atom_ids"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("sphere")); ASSERT_NE(lmp->atom->avec, nullptr); @@ -1045,7 +1054,7 @@ TEST_F(AtomStyleTest, ellipsoid) if (!LAMMPS::is_installed_pkg("ASPHERE")) GTEST_SKIP(); if (!verbose) ::testing::internal::CaptureStdout(); - lmp->input->one("atom_style ellipsoid"); + command("atom_style ellipsoid"); if (!verbose) ::testing::internal::GetCapturedStdout(); AtomState expected; @@ -1066,23 +1075,23 @@ TEST_F(AtomStyleTest, ellipsoid) ASSERT_ATOM_STATE_EQ(lmp->atom, expected); if (!verbose) ::testing::internal::CaptureStdout(); - lmp->input->one("create_box 3 box"); - lmp->input->one("create_atoms 1 single -2.0 2.0 0.1"); - lmp->input->one("create_atoms 1 single -2.0 -2.0 -0.1"); - lmp->input->one("create_atoms 2 single 2.0 2.0 -0.1"); - lmp->input->one("create_atoms 2 single 2.0 -2.0 0.1"); - lmp->input->one("create_atoms 3 single 2.0 2.0 -2.1"); - lmp->input->one("create_atoms 3 single 2.0 -2.0 2.1"); - lmp->input->one("set type 1 mass 4.0"); - lmp->input->one("set type 2 mass 2.4"); - lmp->input->one("set type 3 mass 4.4"); - lmp->input->one("set type 1 shape 1.0 1.0 1.0"); - lmp->input->one("set type 2 shape 3.0 0.8 1.1"); - lmp->input->one("set atom 1 quat 1.0 0.0 0.0 0.0"); - lmp->input->one("set atom 2 quat 0.0 1.0 0.0 90.0"); - lmp->input->one("set atom 3 quat 1.0 0.0 1.0 30.0"); - lmp->input->one("set atom 4 quat 1.0 1.0 1.0 60.0"); - lmp->input->one("pair_coeff * *"); + command("create_box 3 box"); + command("create_atoms 1 single -2.0 2.0 0.1"); + command("create_atoms 1 single -2.0 -2.0 -0.1"); + command("create_atoms 2 single 2.0 2.0 -0.1"); + command("create_atoms 2 single 2.0 -2.0 0.1"); + command("create_atoms 3 single 2.0 2.0 -2.1"); + command("create_atoms 3 single 2.0 -2.0 2.1"); + command("set type 1 mass 4.0"); + command("set type 2 mass 2.4"); + command("set type 3 mass 4.4"); + command("set type 1 shape 1.0 1.0 1.0"); + command("set type 2 shape 3.0 0.8 1.1"); + command("set atom 1 quat 1.0 0.0 0.0 0.0"); + command("set atom 2 quat 0.0 1.0 0.0 90.0"); + command("set atom 3 quat 1.0 0.0 1.0 30.0"); + command("set atom 4 quat 1.0 1.0 1.0 60.0"); + command("pair_coeff * *"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("ellipsoid")); ASSERT_NE(lmp->atom->avec, nullptr); @@ -1112,14 +1121,14 @@ TEST_F(AtomStyleTest, ellipsoid) ASSERT_EQ(lmp->atom->mass_setflag, nullptr); if (!verbose) ::testing::internal::CaptureStdout(); - lmp->input->one("write_data test_atom_styles.data nocoeff"); - lmp->input->one("clear"); - lmp->input->one("atom_style ellipsoid"); - lmp->input->one("pair_style zero 4.0"); - lmp->input->one("units real"); - lmp->input->one("atom_modify map array"); - lmp->input->one("read_data test_atom_styles.data"); - lmp->input->one("pair_coeff * *"); + command("write_data test_atom_styles.data nocoeff"); + command("clear"); + command("atom_style ellipsoid"); + command("pair_style zero 4.0"); + command("units real"); + command("atom_modify map array"); + command("read_data test_atom_styles.data"); + command("pair_coeff * *"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("ellipsoid")); ASSERT_NE(lmp->atom->avec, nullptr); @@ -1231,13 +1240,13 @@ TEST_F(AtomStyleTest, ellipsoid) EXPECT_NEAR(bonus[3].quat[3], sqrt(5.0 / 30.0), EPSILON); if (!verbose) ::testing::internal::CaptureStdout(); - lmp->input->one("group two id 2:4:2"); - lmp->input->one("delete_atoms group two compress no"); - lmp->input->one("write_restart test_atom_styles.restart"); - lmp->input->one("clear"); - lmp->input->one("read_restart test_atom_styles.restart"); - lmp->input->one("comm_style tiled"); - lmp->input->one("replicate 1 1 2 bbox"); + command("group two id 2:4:2"); + command("delete_atoms group two compress no"); + command("write_restart test_atom_styles.restart"); + command("clear"); + command("read_restart test_atom_styles.restart"); + command("comm_style tiled"); + command("replicate 1 1 2 bbox"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("ellipsoid")); ASSERT_NE(lmp->atom->avec, nullptr); @@ -1312,7 +1321,7 @@ TEST_F(AtomStyleTest, ellipsoid) EXPECT_NEAR(bonus[3].quat[3], 0.25056280708573159, EPSILON); if (!verbose) ::testing::internal::CaptureStdout(); - lmp->input->one("reset_atom_ids"); + command("reset_atom_ids"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_EQ(lmp->atom->nellipsoids, 4); ASSERT_EQ(lmp->atom->tag_consecutive(), 1); @@ -1382,8 +1391,8 @@ TEST_F(AtomStyleTest, line) if (!LAMMPS::is_installed_pkg("ASPHERE")) GTEST_SKIP(); if (!verbose) ::testing::internal::CaptureStdout(); - lmp->input->one("dimension 2"); - lmp->input->one("atom_style line"); + command("dimension 2"); + command("atom_style line"); if (!verbose) ::testing::internal::GetCapturedStdout(); AtomState expected; @@ -1407,23 +1416,23 @@ TEST_F(AtomStyleTest, line) ASSERT_ATOM_STATE_EQ(lmp->atom, expected); if (!verbose) ::testing::internal::CaptureStdout(); - lmp->input->one("create_box 3 box"); - lmp->input->one("create_atoms 1 single -2.0 2.0 0.0"); - lmp->input->one("create_atoms 1 single -2.0 -2.0 0.0"); - lmp->input->one("create_atoms 2 single 2.0 2.0 0.0"); - lmp->input->one("create_atoms 2 single 2.0 -2.0 0.0"); - lmp->input->one("create_atoms 3 single 3.0 0.0 0.0"); - lmp->input->one("create_atoms 3 single 0.0 -3.0 0.0"); - lmp->input->one("set type 1 mass 4.0"); - lmp->input->one("set type 2 mass 2.4"); - lmp->input->one("set type 3 mass 4.4"); - lmp->input->one("set type 1 length 2.0"); - lmp->input->one("set type 2 length 3.0"); - lmp->input->one("set atom 1 theta 0.0"); - lmp->input->one("set atom 2 theta 90.0"); - lmp->input->one("set atom 3 theta 30.0"); - lmp->input->one("set atom 4 theta 60.0"); - lmp->input->one("pair_coeff * *"); + command("create_box 3 box"); + command("create_atoms 1 single -2.0 2.0 0.0"); + command("create_atoms 1 single -2.0 -2.0 0.0"); + command("create_atoms 2 single 2.0 2.0 0.0"); + command("create_atoms 2 single 2.0 -2.0 0.0"); + command("create_atoms 3 single 3.0 0.0 0.0"); + command("create_atoms 3 single 0.0 -3.0 0.0"); + command("set type 1 mass 4.0"); + command("set type 2 mass 2.4"); + command("set type 3 mass 4.4"); + command("set type 1 length 2.0"); + command("set type 2 length 3.0"); + command("set atom 1 theta 0.0"); + command("set atom 2 theta 90.0"); + command("set atom 3 theta 30.0"); + command("set atom 4 theta 60.0"); + command("pair_coeff * *"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("line")); ASSERT_NE(lmp->atom->avec, nullptr); @@ -1441,14 +1450,14 @@ TEST_F(AtomStyleTest, line) ASSERT_EQ(lmp->atom->mass_setflag, nullptr); if (!verbose) ::testing::internal::CaptureStdout(); - lmp->input->one("write_data test_atom_styles.data nocoeff"); - lmp->input->one("clear"); - lmp->input->one("dimension 2"); - lmp->input->one("atom_style line"); - lmp->input->one("pair_style zero 4.0"); - lmp->input->one("units real"); - lmp->input->one("atom_modify map array"); - lmp->input->one("read_data test_atom_styles.data"); + command("write_data test_atom_styles.data nocoeff"); + command("clear"); + command("dimension 2"); + command("atom_style line"); + command("pair_style zero 4.0"); + command("units real"); + command("atom_modify map array"); + command("read_data test_atom_styles.data"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("line")); ASSERT_NE(lmp->atom->avec, nullptr); @@ -1540,15 +1549,15 @@ TEST_F(AtomStyleTest, line) EXPECT_NEAR(bonus[3].theta, MathConst::MY_PI / 3.0, EPSILON); if (!verbose) ::testing::internal::CaptureStdout(); - lmp->input->one("pair_coeff * *"); - lmp->input->one("group two id 2:4:2"); - lmp->input->one("delete_atoms group two compress no"); - lmp->input->one("write_restart test_atom_styles.restart"); - lmp->input->one("clear"); - lmp->input->one("read_restart test_atom_styles.restart"); - lmp->input->one("comm_style tiled"); - lmp->input->one("change_box all triclinic"); - lmp->input->one("replicate 1 2 1 bbox"); + command("pair_coeff * *"); + command("group two id 2:4:2"); + command("delete_atoms group two compress no"); + command("write_restart test_atom_styles.restart"); + command("clear"); + command("read_restart test_atom_styles.restart"); + command("comm_style tiled"); + command("change_box all triclinic"); + command("replicate 1 2 1 bbox"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("line")); ASSERT_NE(lmp->atom->avec, nullptr); @@ -1603,7 +1612,7 @@ TEST_F(AtomStyleTest, line) EXPECT_NEAR(bonus[3].theta, MathConst::MY_PI / 6.0, EPSILON); if (!verbose) ::testing::internal::CaptureStdout(); - lmp->input->one("reset_atom_ids"); + command("reset_atom_ids"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_EQ(lmp->atom->nlines, 4); ASSERT_EQ(lmp->atom->tag_consecutive(), 1); @@ -1653,7 +1662,7 @@ TEST_F(AtomStyleTest, tri) if (!LAMMPS::is_installed_pkg("ASPHERE")) GTEST_SKIP(); if (!verbose) ::testing::internal::CaptureStdout(); - lmp->input->one("atom_style tri"); + command("atom_style tri"); if (!verbose) ::testing::internal::GetCapturedStdout(); AtomState expected; @@ -1678,23 +1687,23 @@ TEST_F(AtomStyleTest, tri) ASSERT_ATOM_STATE_EQ(lmp->atom, expected); if (!verbose) ::testing::internal::CaptureStdout(); - lmp->input->one("create_box 3 box"); - lmp->input->one("create_atoms 1 single -2.0 2.0 0.1"); - lmp->input->one("create_atoms 1 single -2.0 -2.0 -0.1"); - lmp->input->one("create_atoms 2 single 2.0 2.0 -0.1"); - lmp->input->one("create_atoms 2 single 2.0 -2.0 0.1"); - lmp->input->one("create_atoms 3 single 2.0 2.0 -2.1"); - lmp->input->one("create_atoms 3 single 2.0 -2.0 2.1"); - lmp->input->one("set type 1 mass 4.0"); - lmp->input->one("set type 2 mass 2.4"); - lmp->input->one("set type 3 mass 4.4"); - lmp->input->one("set type 1 tri 1.0"); - lmp->input->one("set type 2 tri 1.5"); - lmp->input->one("set atom 1 quat 1.0 0.0 0.0 0.0"); - lmp->input->one("set atom 2 quat 0.0 1.0 0.0 90.0"); - lmp->input->one("set atom 3 quat 1.0 0.0 1.0 30.0"); - lmp->input->one("set atom 4 quat 1.0 1.0 1.0 60.0"); - lmp->input->one("pair_coeff * *"); + command("create_box 3 box"); + command("create_atoms 1 single -2.0 2.0 0.1"); + command("create_atoms 1 single -2.0 -2.0 -0.1"); + command("create_atoms 2 single 2.0 2.0 -0.1"); + command("create_atoms 2 single 2.0 -2.0 0.1"); + command("create_atoms 3 single 2.0 2.0 -2.1"); + command("create_atoms 3 single 2.0 -2.0 2.1"); + command("set type 1 mass 4.0"); + command("set type 2 mass 2.4"); + command("set type 3 mass 4.4"); + command("set type 1 tri 1.0"); + command("set type 2 tri 1.5"); + command("set atom 1 quat 1.0 0.0 0.0 0.0"); + command("set atom 2 quat 0.0 1.0 0.0 90.0"); + command("set atom 3 quat 1.0 0.0 1.0 30.0"); + command("set atom 4 quat 1.0 1.0 1.0 60.0"); + command("pair_coeff * *"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("tri")); ASSERT_NE(lmp->atom->avec, nullptr); @@ -1724,14 +1733,14 @@ TEST_F(AtomStyleTest, tri) ASSERT_EQ(lmp->atom->mass_setflag, nullptr); if (!verbose) ::testing::internal::CaptureStdout(); - lmp->input->one("write_data test_atom_styles.data nocoeff"); - lmp->input->one("clear"); - lmp->input->one("atom_style tri"); - lmp->input->one("pair_style zero 4.0"); - lmp->input->one("units real"); - lmp->input->one("atom_modify map array"); - lmp->input->one("read_data test_atom_styles.data"); - lmp->input->one("pair_coeff * *"); + command("write_data test_atom_styles.data nocoeff"); + command("clear"); + command("atom_style tri"); + command("pair_style zero 4.0"); + command("units real"); + command("atom_modify map array"); + command("read_data test_atom_styles.data"); + command("pair_coeff * *"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("tri")); ASSERT_NE(lmp->atom->avec, nullptr); @@ -1886,13 +1895,13 @@ TEST_F(AtomStyleTest, tri) EXPECT_NEAR(bonus[3].c3[2], -0.32808266428854477, EPSILON); if (!verbose) ::testing::internal::CaptureStdout(); - lmp->input->one("group two id 2:4:2"); - lmp->input->one("delete_atoms group two compress no"); - lmp->input->one("write_restart test_atom_styles.restart"); - lmp->input->one("clear"); - lmp->input->one("read_restart test_atom_styles.restart"); - lmp->input->one("change_box all triclinic"); - lmp->input->one("replicate 1 1 2"); + command("group two id 2:4:2"); + command("delete_atoms group two compress no"); + command("write_restart test_atom_styles.restart"); + command("clear"); + command("read_restart test_atom_styles.restart"); + command("change_box all triclinic"); + command("replicate 1 1 2"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("tri")); ASSERT_NE(lmp->atom->avec, nullptr); @@ -2012,7 +2021,7 @@ TEST_F(AtomStyleTest, tri) EXPECT_NEAR(bonus[3].c3[2], -0.15731490073748589, EPSILON); if (!verbose) ::testing::internal::CaptureStdout(); - lmp->input->one("reset_atom_ids"); + command("reset_atom_ids"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_EQ(lmp->atom->ntris, 4); ASSERT_EQ(lmp->atom->tag_consecutive(), 1); @@ -2057,7 +2066,7 @@ TEST_F(AtomStyleTest, body_nparticle) if (!LAMMPS::is_installed_pkg("BODY")) GTEST_SKIP(); if (!verbose) ::testing::internal::CaptureStdout(); - lmp->input->one("atom_style body nparticle 2 4"); + command("atom_style body nparticle 2 4"); if (!verbose) ::testing::internal::GetCapturedStdout(); AtomState expected; @@ -2122,16 +2131,16 @@ TEST_F(AtomStyleTest, body_nparticle) fputs(data_file, fp); fclose(fp); if (!verbose) ::testing::internal::CaptureStdout(); - lmp->input->one("atom_modify map array"); - lmp->input->one("read_data input_atom_styles.data"); - lmp->input->one("create_atoms 3 single 2.0 2.0 -2.1"); - lmp->input->one("create_atoms 3 single 2.0 -2.0 2.1"); - lmp->input->one("set type 3 mass 4.4"); - lmp->input->one("set atom 1 quat 1.0 0.0 0.0 0.0"); - lmp->input->one("set atom 2 quat 0.0 1.0 0.0 90.0"); - lmp->input->one("set atom 3 quat 1.0 0.0 1.0 30.0"); - lmp->input->one("set atom 4 quat 1.0 1.0 1.0 60.0"); - lmp->input->one("pair_coeff * *"); + command("atom_modify map array"); + command("read_data input_atom_styles.data"); + command("create_atoms 3 single 2.0 2.0 -2.1"); + command("create_atoms 3 single 2.0 -2.0 2.1"); + command("set type 3 mass 4.4"); + command("set atom 1 quat 1.0 0.0 0.0 0.0"); + command("set atom 2 quat 0.0 1.0 0.0 90.0"); + command("set atom 3 quat 1.0 0.0 1.0 30.0"); + command("set atom 4 quat 1.0 1.0 1.0 60.0"); + command("pair_coeff * *"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("body")); ASSERT_NE(lmp->atom->avec, nullptr); @@ -2299,14 +2308,14 @@ TEST_F(AtomStyleTest, body_nparticle) ASSERT_NE(bonus[3].dvalue, nullptr); if (!verbose) ::testing::internal::CaptureStdout(); - lmp->input->one("write_data test_atom_styles.data nocoeff"); - lmp->input->one("clear"); - lmp->input->one("atom_style body nparticle 2 4"); - lmp->input->one("pair_style zero 4.0"); - lmp->input->one("units real"); - lmp->input->one("atom_modify map array"); - lmp->input->one("read_data test_atom_styles.data"); - lmp->input->one("pair_coeff * *"); + command("write_data test_atom_styles.data nocoeff"); + command("clear"); + command("atom_style body nparticle 2 4"); + command("pair_style zero 4.0"); + command("units real"); + command("atom_modify map array"); + command("read_data test_atom_styles.data"); + command("pair_coeff * *"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("body")); ASSERT_NE(lmp->atom->avec, nullptr); @@ -2472,13 +2481,13 @@ TEST_F(AtomStyleTest, body_nparticle) ASSERT_NE(bonus[3].dvalue, nullptr); if (!verbose) ::testing::internal::CaptureStdout(); - lmp->input->one("group two id 2:4:2"); - lmp->input->one("delete_atoms group two compress no"); - lmp->input->one("write_restart test_atom_styles.restart"); - lmp->input->one("clear"); - lmp->input->one("read_restart test_atom_styles.restart"); - lmp->input->one("comm_style tiled"); - lmp->input->one("replicate 1 1 2"); + command("group two id 2:4:2"); + command("delete_atoms group two compress no"); + command("write_restart test_atom_styles.restart"); + command("clear"); + command("read_restart test_atom_styles.restart"); + command("comm_style tiled"); + command("replicate 1 1 2"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("body")); avec = (AtomVecBody *)lmp->atom->avec; @@ -2587,7 +2596,7 @@ TEST_F(AtomStyleTest, body_nparticle) ASSERT_NE(bonus[3].dvalue, nullptr); if (!verbose) ::testing::internal::CaptureStdout(); - lmp->input->one("reset_atom_ids"); + command("reset_atom_ids"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_EQ(lmp->atom->nbodies, 4); ASSERT_EQ(lmp->atom->tag_consecutive(), 1); @@ -2625,9 +2634,9 @@ TEST_F(AtomStyleTest, template) if (!LAMMPS::is_installed_pkg("MOLECULE")) GTEST_SKIP(); create_molecule_files(); if (!verbose) ::testing::internal::CaptureStdout(); - lmp->input->one("molecule twomols h2o.mol co2.mol offset 2 1 1 0 0"); - lmp->input->one("atom_style template twomols"); - lmp->input->one("newton on"); + command("molecule twomols h2o.mol co2.mol offset 2 1 1 0 0"); + command("atom_style template twomols"); + command("newton on"); if (!verbose) ::testing::internal::GetCapturedStdout(); AtomState expected; @@ -2651,23 +2660,23 @@ TEST_F(AtomStyleTest, template) ASSERT_ATOM_STATE_EQ(lmp->atom, expected); if (!verbose) ::testing::internal::CaptureStdout(); - lmp->input->one("create_box 4 box bond/types 2 angle/types 2 "); - lmp->input->one("create_atoms 0 single -2.0 2.0 0.1 mol twomols 65234"); - lmp->input->one("create_atoms 0 single -2.0 -2.0 -0.1 mol twomols 62346"); - lmp->input->one("create_atoms 0 single 2.0 2.0 -0.1 mol twomols 61354"); - lmp->input->one("create_atoms 3 single 2.0 -2.0 0.1"); - lmp->input->one("create_atoms 3 single 2.0 2.0 -2.1"); - lmp->input->one("create_atoms 4 single 2.0 -2.0 2.1"); - lmp->input->one("mass 1 16.0"); - lmp->input->one("mass 2 1.0"); - lmp->input->one("mass 3 12.0"); - lmp->input->one("mass 4 16.0"); - lmp->input->one("bond_style zero"); - lmp->input->one("bond_coeff 1 1.0"); - lmp->input->one("bond_coeff 2 1.16"); - lmp->input->one("angle_style zero"); - lmp->input->one("angle_coeff * 109.0"); - lmp->input->one("pair_coeff * *"); + command("create_box 4 box bond/types 2 angle/types 2 "); + command("create_atoms 0 single -2.0 2.0 0.1 mol twomols 65234"); + command("create_atoms 0 single -2.0 -2.0 -0.1 mol twomols 62346"); + command("create_atoms 0 single 2.0 2.0 -0.1 mol twomols 61354"); + command("create_atoms 3 single 2.0 -2.0 0.1"); + command("create_atoms 3 single 2.0 2.0 -2.1"); + command("create_atoms 4 single 2.0 -2.0 2.1"); + command("mass 1 16.0"); + command("mass 2 1.0"); + command("mass 3 12.0"); + command("mass 4 16.0"); + command("bond_style zero"); + command("bond_coeff 1 1.0"); + command("bond_coeff 2 1.16"); + command("angle_style zero"); + command("angle_coeff * 109.0"); + command("pair_coeff * *"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("template")); ASSERT_NE(lmp->atom->avec, nullptr); @@ -2699,17 +2708,17 @@ TEST_F(AtomStyleTest, template) ASSERT_NE(lmp->atom->mass_setflag, nullptr); if (!verbose) ::testing::internal::CaptureStdout(); - lmp->input->one("write_data test_atom_styles.data"); - lmp->input->one("clear"); - lmp->input->one("units real"); - lmp->input->one("newton off"); - lmp->input->one("molecule twomols h2o.mol co2.mol offset 2 1 1 0 0"); - lmp->input->one("atom_style template twomols"); - lmp->input->one("pair_style zero 4.0"); - lmp->input->one("bond_style zero"); - lmp->input->one("angle_style zero"); - lmp->input->one("atom_modify map array"); - lmp->input->one("read_data test_atom_styles.data"); + command("write_data test_atom_styles.data"); + command("clear"); + command("units real"); + command("newton off"); + command("molecule twomols h2o.mol co2.mol offset 2 1 1 0 0"); + command("atom_style template twomols"); + command("pair_style zero 4.0"); + command("bond_style zero"); + command("angle_style zero"); + command("atom_modify map array"); + command("read_data test_atom_styles.data"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("template")); ASSERT_NE(lmp->atom->avec, nullptr); @@ -2773,15 +2782,15 @@ TEST_F(AtomStyleTest, template) ASSERT_EQ(molatom[GETIDX(12)], -1); if (!verbose) ::testing::internal::CaptureStdout(); - lmp->input->one("clear"); - lmp->input->one("units real"); - lmp->input->one("molecule twomols h2o.mol co2.mol offset 2 1 1 0 0"); - lmp->input->one("atom_style template twomols"); - lmp->input->one("pair_style zero 4.0"); - lmp->input->one("bond_style zero"); - lmp->input->one("angle_style zero"); - lmp->input->one("atom_modify map array"); - lmp->input->one("read_data test_atom_styles.data"); + command("clear"); + command("units real"); + command("molecule twomols h2o.mol co2.mol offset 2 1 1 0 0"); + command("atom_style template twomols"); + command("pair_style zero 4.0"); + command("bond_style zero"); + command("angle_style zero"); + command("atom_modify map array"); + command("read_data test_atom_styles.data"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("template")); ASSERT_NE(lmp->atom->avec, nullptr); @@ -2895,13 +2904,13 @@ TEST_F(AtomStyleTest, template) ASSERT_EQ(type[GETIDX(12)], 4); if (!verbose) ::testing::internal::CaptureStdout(); - lmp->input->one("group two id 7:10"); - lmp->input->one("delete_atoms group two compress no"); - lmp->input->one("write_restart test_atom_styles.restart"); - lmp->input->one("clear"); - lmp->input->one("molecule twomols h2o.mol co2.mol offset 2 1 1 0 0"); - lmp->input->one("read_restart test_atom_styles.restart"); - lmp->input->one("replicate 1 1 2 bbox"); + command("group two id 7:10"); + command("delete_atoms group two compress no"); + command("write_restart test_atom_styles.restart"); + command("clear"); + command("molecule twomols h2o.mol co2.mol offset 2 1 1 0 0"); + command("read_restart test_atom_styles.restart"); + command("replicate 1 1 2 bbox"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("template")); ASSERT_NE(lmp->atom->avec, nullptr); @@ -2973,7 +2982,7 @@ TEST_F(AtomStyleTest, template) ASSERT_EQ(molatom[GETIDX(24)], -1); if (!verbose) ::testing::internal::CaptureStdout(); - lmp->input->one("reset_atom_ids"); + command("reset_atom_ids"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_EQ(lmp->atom->tag_consecutive(), 1); ASSERT_EQ(lmp->atom->map_tag_max, 16); @@ -3021,9 +3030,9 @@ TEST_F(AtomStyleTest, template_charge) if (!LAMMPS::is_installed_pkg("MOLECULE")) GTEST_SKIP(); create_molecule_files(); if (!verbose) ::testing::internal::CaptureStdout(); - lmp->input->one("molecule twomols h2o.mol co2.mol offset 2 1 1 0 0"); - lmp->input->one("atom_style hybrid template twomols charge"); - lmp->input->one("newton on"); + command("molecule twomols h2o.mol co2.mol offset 2 1 1 0 0"); + command("atom_style hybrid template twomols charge"); + command("newton on"); if (!verbose) ::testing::internal::GetCapturedStdout(); AtomState expected; @@ -3056,26 +3065,26 @@ TEST_F(AtomStyleTest, template_charge) ASSERT_NE(hybrid->styles[1], nullptr); if (!verbose) ::testing::internal::CaptureStdout(); - lmp->input->one("create_box 4 box bond/types 2 angle/types 2 "); - lmp->input->one("create_atoms 0 single -2.0 2.0 0.1 mol twomols 65234"); - lmp->input->one("create_atoms 0 single -2.0 -2.0 -0.1 mol twomols 62346"); - lmp->input->one("create_atoms 0 single 2.0 2.0 -0.1 mol twomols 61354"); - lmp->input->one("create_atoms 3 single 2.0 -2.0 0.1"); - lmp->input->one("create_atoms 3 single 2.0 2.0 -2.1"); - lmp->input->one("create_atoms 4 single 2.0 -2.0 2.1"); - lmp->input->one("mass 1 16.0"); - lmp->input->one("mass 2 1.0"); - lmp->input->one("mass 3 12.0"); - lmp->input->one("mass 4 16.0"); - lmp->input->one("set atom 10 charge 0.7"); - lmp->input->one("set atom 11 charge -0.35"); - lmp->input->one("set atom 12 charge -0.35"); - lmp->input->one("bond_style zero"); - lmp->input->one("bond_coeff 1 1.0"); - lmp->input->one("bond_coeff 2 1.16"); - lmp->input->one("angle_style zero"); - lmp->input->one("angle_coeff * 109.0"); - lmp->input->one("pair_coeff * *"); + command("create_box 4 box bond/types 2 angle/types 2 "); + command("create_atoms 0 single -2.0 2.0 0.1 mol twomols 65234"); + command("create_atoms 0 single -2.0 -2.0 -0.1 mol twomols 62346"); + command("create_atoms 0 single 2.0 2.0 -0.1 mol twomols 61354"); + command("create_atoms 3 single 2.0 -2.0 0.1"); + command("create_atoms 3 single 2.0 2.0 -2.1"); + command("create_atoms 4 single 2.0 -2.0 2.1"); + command("mass 1 16.0"); + command("mass 2 1.0"); + command("mass 3 12.0"); + command("mass 4 16.0"); + command("set atom 10 charge 0.7"); + command("set atom 11 charge -0.35"); + command("set atom 12 charge -0.35"); + command("bond_style zero"); + command("bond_coeff 1 1.0"); + command("bond_coeff 2 1.16"); + command("angle_style zero"); + command("angle_coeff * 109.0"); + command("pair_coeff * *"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_NE(lmp->atom->avec, nullptr); hybrid = (AtomVecHybrid *)lmp->atom->avec; @@ -3115,17 +3124,17 @@ TEST_F(AtomStyleTest, template_charge) ASSERT_NE(lmp->atom->mass_setflag, nullptr); if (!verbose) ::testing::internal::CaptureStdout(); - lmp->input->one("write_data test_atom_styles.data"); - lmp->input->one("clear"); - lmp->input->one("units real"); - lmp->input->one("newton off"); - lmp->input->one("molecule twomols h2o.mol co2.mol offset 2 1 1 0 0"); - lmp->input->one("atom_style hybrid template twomols charge"); - lmp->input->one("pair_style zero 4.0"); - lmp->input->one("bond_style zero"); - lmp->input->one("angle_style zero"); - lmp->input->one("atom_modify map array"); - lmp->input->one("read_data test_atom_styles.data"); + command("write_data test_atom_styles.data"); + command("clear"); + command("units real"); + command("newton off"); + command("molecule twomols h2o.mol co2.mol offset 2 1 1 0 0"); + command("atom_style hybrid template twomols charge"); + command("pair_style zero 4.0"); + command("bond_style zero"); + command("angle_style zero"); + command("atom_modify map array"); + command("read_data test_atom_styles.data"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("hybrid")); ASSERT_NE(lmp->atom->avec, nullptr); @@ -3189,15 +3198,15 @@ TEST_F(AtomStyleTest, template_charge) ASSERT_EQ(molatom[GETIDX(12)], -1); if (!verbose) ::testing::internal::CaptureStdout(); - lmp->input->one("clear"); - lmp->input->one("units real"); - lmp->input->one("molecule twomols h2o.mol co2.mol offset 2 1 1 0 0"); - lmp->input->one("atom_style hybrid template twomols charge"); - lmp->input->one("pair_style zero 4.0"); - lmp->input->one("bond_style zero"); - lmp->input->one("angle_style zero"); - lmp->input->one("atom_modify map array"); - lmp->input->one("read_data test_atom_styles.data"); + command("clear"); + command("units real"); + command("molecule twomols h2o.mol co2.mol offset 2 1 1 0 0"); + command("atom_style hybrid template twomols charge"); + command("pair_style zero 4.0"); + command("bond_style zero"); + command("angle_style zero"); + command("atom_modify map array"); + command("read_data test_atom_styles.data"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("hybrid")); ASSERT_NE(lmp->atom->avec, nullptr); @@ -3324,13 +3333,13 @@ TEST_F(AtomStyleTest, template_charge) ASSERT_EQ(type[GETIDX(12)], 4); if (!verbose) ::testing::internal::CaptureStdout(); - lmp->input->one("group two id 7:10"); - lmp->input->one("delete_atoms group two compress no"); - lmp->input->one("write_restart test_atom_styles.restart"); - lmp->input->one("clear"); - lmp->input->one("molecule twomols h2o.mol co2.mol offset 2 1 1 0 0"); - lmp->input->one("read_restart test_atom_styles.restart"); - lmp->input->one("replicate 1 1 2 bbox"); + command("group two id 7:10"); + command("delete_atoms group two compress no"); + command("write_restart test_atom_styles.restart"); + command("clear"); + command("molecule twomols h2o.mol co2.mol offset 2 1 1 0 0"); + command("read_restart test_atom_styles.restart"); + command("replicate 1 1 2 bbox"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("hybrid")); ASSERT_NE(lmp->atom->avec, nullptr); @@ -3402,7 +3411,7 @@ TEST_F(AtomStyleTest, template_charge) ASSERT_EQ(molatom[GETIDX(24)], -1); if (!verbose) ::testing::internal::CaptureStdout(); - lmp->input->one("reset_atom_ids"); + command("reset_atom_ids"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_EQ(lmp->atom->tag_consecutive(), 1); ASSERT_EQ(lmp->atom->map_tag_max, 16); @@ -3450,8 +3459,8 @@ TEST_F(AtomStyleTest, bond) if (!LAMMPS::is_installed_pkg("MOLECULE")) GTEST_SKIP(); if (!verbose) ::testing::internal::CaptureStdout(); - lmp->input->one("atom_style bond"); - lmp->input->one("newton on"); + command("atom_style bond"); + command("newton on"); if (!verbose) ::testing::internal::GetCapturedStdout(); AtomState expected; @@ -3473,25 +3482,25 @@ TEST_F(AtomStyleTest, bond) ASSERT_ATOM_STATE_EQ(lmp->atom, expected); if (!verbose) ::testing::internal::CaptureStdout(); - lmp->input->one("create_box 3 box bond/types 2 " - "extra/bond/per/atom 2 extra/special/per/atom 4"); - lmp->input->one("create_atoms 1 single -2.0 2.0 0.1"); - lmp->input->one("create_atoms 1 single -2.0 -2.0 -0.1"); - lmp->input->one("create_atoms 2 single 2.0 2.0 -0.1"); - lmp->input->one("create_atoms 2 single 2.0 -2.0 0.1"); - lmp->input->one("create_atoms 3 single 2.0 2.0 -2.1"); - lmp->input->one("create_atoms 3 single 2.0 -2.0 2.1"); - lmp->input->one("mass 1 4.0"); - lmp->input->one("mass 2 2.4"); - lmp->input->one("mass 3 4.4"); - lmp->input->one("bond_style zero"); - lmp->input->one("bond_coeff * 4.0"); - lmp->input->one("pair_coeff * *"); - lmp->input->one("create_bonds single/bond 1 1 5"); - lmp->input->one("create_bonds single/bond 1 1 3"); - lmp->input->one("create_bonds single/bond 2 3 5"); - lmp->input->one("create_bonds single/bond 2 3 6"); - lmp->input->one("create_bonds single/bond 2 5 6"); + command("create_box 3 box bond/types 2 " + "extra/bond/per/atom 2 extra/special/per/atom 4"); + command("create_atoms 1 single -2.0 2.0 0.1"); + command("create_atoms 1 single -2.0 -2.0 -0.1"); + command("create_atoms 2 single 2.0 2.0 -0.1"); + command("create_atoms 2 single 2.0 -2.0 0.1"); + command("create_atoms 3 single 2.0 2.0 -2.1"); + command("create_atoms 3 single 2.0 -2.0 2.1"); + command("mass 1 4.0"); + command("mass 2 2.4"); + command("mass 3 4.4"); + command("bond_style zero"); + command("bond_coeff * 4.0"); + command("pair_coeff * *"); + command("create_bonds single/bond 1 1 5"); + command("create_bonds single/bond 1 1 3"); + command("create_bonds single/bond 2 3 5"); + command("create_bonds single/bond 2 3 6"); + command("create_bonds single/bond 2 5 6"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("bond")); ASSERT_NE(lmp->atom->avec, nullptr); @@ -3526,17 +3535,17 @@ TEST_F(AtomStyleTest, bond) lmp->atom->bond_type[GETIDX(5)][0] *= -1; if (!verbose) ::testing::internal::CaptureStdout(); - lmp->input->one("write_data test_atom_styles.data nocoeff"); - lmp->input->one("clear"); - lmp->input->one("units real"); - lmp->input->one("newton off"); - lmp->input->one("atom_style bond"); - lmp->input->one("pair_style zero 4.0"); - lmp->input->one("bond_style zero"); - lmp->input->one("atom_modify map array"); - lmp->input->one("read_data test_atom_styles.data"); - lmp->input->one("pair_coeff * *"); - lmp->input->one("bond_coeff * 4.0"); + command("write_data test_atom_styles.data nocoeff"); + command("clear"); + command("units real"); + command("newton off"); + command("atom_style bond"); + command("pair_style zero 4.0"); + command("bond_style zero"); + command("atom_modify map array"); + command("read_data test_atom_styles.data"); + command("pair_coeff * *"); + command("bond_coeff * 4.0"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("bond")); ASSERT_NE(lmp->atom->avec, nullptr); @@ -3587,15 +3596,15 @@ TEST_F(AtomStyleTest, bond) ASSERT_EQ(bond_atom[GETIDX(6)][1], 5); if (!verbose) ::testing::internal::CaptureStdout(); - lmp->input->one("clear"); - lmp->input->one("units real"); - lmp->input->one("atom_style bond"); - lmp->input->one("pair_style zero 4.0"); - lmp->input->one("bond_style zero"); - lmp->input->one("atom_modify map array"); - lmp->input->one("read_data test_atom_styles.data"); - lmp->input->one("pair_coeff * *"); - lmp->input->one("bond_coeff * 4.0"); + command("clear"); + command("units real"); + command("atom_style bond"); + command("pair_style zero 4.0"); + command("bond_style zero"); + command("atom_modify map array"); + command("read_data test_atom_styles.data"); + command("pair_coeff * *"); + command("bond_coeff * 4.0"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("bond")); ASSERT_NE(lmp->atom->avec, nullptr); @@ -3685,13 +3694,13 @@ TEST_F(AtomStyleTest, bond) lmp->atom->bond_type[GETIDX(5)][0] *= -1; if (!verbose) ::testing::internal::CaptureStdout(); - lmp->input->one("pair_coeff * *"); - lmp->input->one("group two id 2:4:2"); - lmp->input->one("delete_atoms group two compress no"); - lmp->input->one("write_restart test_atom_styles.restart"); - lmp->input->one("clear"); - lmp->input->one("read_restart test_atom_styles.restart"); - lmp->input->one("replicate 1 1 2 bbox"); + command("pair_coeff * *"); + command("group two id 2:4:2"); + command("delete_atoms group two compress no"); + command("write_restart test_atom_styles.restart"); + command("clear"); + command("read_restart test_atom_styles.restart"); + command("replicate 1 1 2 bbox"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("bond")); ASSERT_NE(lmp->atom->avec, nullptr); @@ -3747,8 +3756,8 @@ TEST_F(AtomStyleTest, bond) ASSERT_EQ(bond_type[GETIDX(11)][0], 2); if (!verbose) ::testing::internal::CaptureStdout(); - lmp->input->one("delete_bonds all bond 2"); - lmp->input->one("reset_atom_ids"); + command("delete_bonds all bond 2"); + command("reset_atom_ids"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_EQ(lmp->atom->tag_consecutive(), 1); ASSERT_EQ(lmp->atom->map_tag_max, 8); @@ -3798,8 +3807,8 @@ TEST_F(AtomStyleTest, angle) if (!LAMMPS::is_installed_pkg("MOLECULE")) GTEST_SKIP(); if (!verbose) ::testing::internal::CaptureStdout(); - lmp->input->one("atom_style angle"); - lmp->input->one("newton on"); + command("atom_style angle"); + command("newton on"); if (!verbose) ::testing::internal::GetCapturedStdout(); AtomState expected; @@ -3822,30 +3831,30 @@ TEST_F(AtomStyleTest, angle) ASSERT_ATOM_STATE_EQ(lmp->atom, expected); if (!verbose) ::testing::internal::CaptureStdout(); - lmp->input->one("create_box 3 box bond/types 2 angle/types 2 " - "extra/bond/per/atom 2 extra/angle/per/atom 1 " - "extra/special/per/atom 4"); - lmp->input->one("create_atoms 1 single -2.0 2.0 0.1"); - lmp->input->one("create_atoms 1 single -2.0 -2.0 -0.1"); - lmp->input->one("create_atoms 2 single 2.0 2.0 -0.1"); - lmp->input->one("create_atoms 2 single 2.0 -2.0 0.1"); - lmp->input->one("create_atoms 3 single 2.0 2.0 -2.1"); - lmp->input->one("create_atoms 3 single 2.0 -2.0 2.1"); - lmp->input->one("mass 1 4.0"); - lmp->input->one("mass 2 2.4"); - lmp->input->one("mass 3 4.4"); - lmp->input->one("pair_coeff * *"); - lmp->input->one("bond_style zero"); - lmp->input->one("bond_coeff * 4.0"); - lmp->input->one("angle_style zero"); - lmp->input->one("angle_coeff * 90.0"); - lmp->input->one("create_bonds single/bond 1 1 3"); - lmp->input->one("create_bonds single/bond 1 1 5"); - lmp->input->one("create_bonds single/bond 2 3 5"); - lmp->input->one("create_bonds single/bond 2 3 6"); - lmp->input->one("create_bonds single/bond 2 5 6"); - lmp->input->one("create_bonds single/angle 1 1 3 5"); - lmp->input->one("create_bonds single/angle 2 3 5 6"); + command("create_box 3 box bond/types 2 angle/types 2 " + "extra/bond/per/atom 2 extra/angle/per/atom 1 " + "extra/special/per/atom 4"); + command("create_atoms 1 single -2.0 2.0 0.1"); + command("create_atoms 1 single -2.0 -2.0 -0.1"); + command("create_atoms 2 single 2.0 2.0 -0.1"); + command("create_atoms 2 single 2.0 -2.0 0.1"); + command("create_atoms 3 single 2.0 2.0 -2.1"); + command("create_atoms 3 single 2.0 -2.0 2.1"); + command("mass 1 4.0"); + command("mass 2 2.4"); + command("mass 3 4.4"); + command("pair_coeff * *"); + command("bond_style zero"); + command("bond_coeff * 4.0"); + command("angle_style zero"); + command("angle_coeff * 90.0"); + command("create_bonds single/bond 1 1 3"); + command("create_bonds single/bond 1 1 5"); + command("create_bonds single/bond 2 3 5"); + command("create_bonds single/bond 2 3 6"); + command("create_bonds single/bond 2 5 6"); + command("create_bonds single/angle 1 1 3 5"); + command("create_bonds single/angle 2 3 5 6"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("angle")); ASSERT_NE(lmp->atom->avec, nullptr); @@ -3882,19 +3891,19 @@ TEST_F(AtomStyleTest, angle) lmp->atom->angle_type[GETIDX(5)][0] *= -1; if (!verbose) ::testing::internal::CaptureStdout(); - lmp->input->one("write_data test_atom_styles.data nocoeff"); - lmp->input->one("clear"); - lmp->input->one("units real"); - lmp->input->one("newton off"); - lmp->input->one("atom_style angle"); - lmp->input->one("pair_style zero 4.0"); - lmp->input->one("bond_style zero"); - lmp->input->one("angle_style zero"); - lmp->input->one("atom_modify map array"); - lmp->input->one("read_data test_atom_styles.data"); - lmp->input->one("pair_coeff * *"); - lmp->input->one("bond_coeff * 4.0"); - lmp->input->one("angle_coeff * 90.0"); + command("write_data test_atom_styles.data nocoeff"); + command("clear"); + command("units real"); + command("newton off"); + command("atom_style angle"); + command("pair_style zero 4.0"); + command("bond_style zero"); + command("angle_style zero"); + command("atom_modify map array"); + command("read_data test_atom_styles.data"); + command("pair_coeff * *"); + command("bond_coeff * 4.0"); + command("angle_coeff * 90.0"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("angle")); ASSERT_NE(lmp->atom->avec, nullptr); @@ -3980,15 +3989,15 @@ TEST_F(AtomStyleTest, angle) ASSERT_EQ(angle_atom3[GETIDX(6)][0], 6); if (!verbose) ::testing::internal::CaptureStdout(); - lmp->input->one("clear"); - lmp->input->one("units real"); - lmp->input->one("atom_style angle"); - lmp->input->one("pair_style zero 4.0"); - lmp->input->one("bond_style zero"); - lmp->input->one("atom_modify map array"); - lmp->input->one("read_data test_atom_styles.data"); - lmp->input->one("pair_coeff * *"); - lmp->input->one("bond_coeff * 4.0"); + command("clear"); + command("units real"); + command("atom_style angle"); + command("pair_style zero 4.0"); + command("bond_style zero"); + command("atom_modify map array"); + command("read_data test_atom_styles.data"); + command("pair_coeff * *"); + command("bond_coeff * 4.0"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("angle")); ASSERT_NE(lmp->atom->avec, nullptr); @@ -4079,13 +4088,13 @@ TEST_F(AtomStyleTest, angle) ASSERT_EQ(angle_type[GETIDX(5)][0], 2); if (!verbose) ::testing::internal::CaptureStdout(); - lmp->input->one("pair_coeff * *"); - lmp->input->one("group two id 2:4:2"); - lmp->input->one("delete_atoms group two compress no"); - lmp->input->one("write_restart test_atom_styles.restart"); - lmp->input->one("clear"); - lmp->input->one("read_restart test_atom_styles.restart"); - lmp->input->one("replicate 1 1 2"); + command("pair_coeff * *"); + command("group two id 2:4:2"); + command("delete_atoms group two compress no"); + command("write_restart test_atom_styles.restart"); + command("clear"); + command("read_restart test_atom_styles.restart"); + command("replicate 1 1 2"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("angle")); ASSERT_NE(lmp->atom->avec, nullptr); @@ -4124,8 +4133,8 @@ TEST_F(AtomStyleTest, angle) ASSERT_EQ(angle_type[GETIDX(11)][0], 2); if (!verbose) ::testing::internal::CaptureStdout(); - lmp->input->one("delete_bonds all angle 2"); - lmp->input->one("reset_atom_ids"); + command("delete_bonds all angle 2"); + command("reset_atom_ids"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_EQ(lmp->atom->tag_consecutive(), 1); ASSERT_EQ(lmp->atom->map_tag_max, 8); @@ -4159,7 +4168,7 @@ TEST_F(AtomStyleTest, full_ellipsoid) if (!LAMMPS::is_installed_pkg("MOLECULE")) GTEST_SKIP(); if (!verbose) ::testing::internal::CaptureStdout(); - lmp->input->one("atom_style hybrid full ellipsoid"); + command("atom_style hybrid full ellipsoid"); if (!verbose) ::testing::internal::GetCapturedStdout(); AtomState expected; @@ -4197,40 +4206,40 @@ TEST_F(AtomStyleTest, full_ellipsoid) ASSERT_NE(hybrid->styles[1], nullptr); if (!verbose) ::testing::internal::CaptureStdout(); - lmp->input->one("create_box 3 box bond/types 2 " - "extra/bond/per/atom 2 extra/special/per/atom 4"); - lmp->input->one("create_atoms 1 single -2.0 2.0 0.1"); - lmp->input->one("create_atoms 1 single -2.0 -2.0 -0.1"); - lmp->input->one("create_atoms 2 single 2.0 2.0 -0.1"); - lmp->input->one("create_atoms 2 single 2.0 -2.0 0.1"); - lmp->input->one("create_atoms 3 single 2.0 2.0 -2.1"); - lmp->input->one("create_atoms 3 single 2.0 -2.0 2.1"); - lmp->input->one("set type 1 mass 4.0"); - lmp->input->one("set type 2 mass 2.4"); - lmp->input->one("set type 3 mass 4.4"); - lmp->input->one("mass 1 4.0"); - lmp->input->one("mass 2 2.4"); - lmp->input->one("mass 3 4.4"); - lmp->input->one("set type 1 shape 1.0 1.0 1.0"); - lmp->input->one("set type 2 shape 3.0 0.8 1.1"); - lmp->input->one("set atom 1 quat 1.0 0.0 0.0 0.0"); - lmp->input->one("set atom 2 quat 0.0 1.0 0.0 90.0"); - lmp->input->one("set atom 3 quat 1.0 0.0 1.0 30.0"); - lmp->input->one("set atom 4 quat 1.0 1.0 1.0 60.0"); - lmp->input->one("set atom 1 charge -0.5"); - lmp->input->one("set atom 2 charge 0.5"); - lmp->input->one("set atom 3 charge -1.0"); - lmp->input->one("set atom 4 charge 1.0"); - lmp->input->one("set atom 5 charge 2.0"); - lmp->input->one("set atom 6 charge -2.0"); - lmp->input->one("bond_style zero"); - lmp->input->one("bond_coeff * 4.0"); - lmp->input->one("pair_coeff * *"); - lmp->input->one("create_bonds single/bond 1 1 5"); - lmp->input->one("create_bonds single/bond 1 1 3"); - lmp->input->one("create_bonds single/bond 2 3 5"); - lmp->input->one("create_bonds single/bond 2 3 6"); - lmp->input->one("create_bonds single/bond 2 5 6"); + command("create_box 3 box bond/types 2 " + "extra/bond/per/atom 2 extra/special/per/atom 4"); + command("create_atoms 1 single -2.0 2.0 0.1"); + command("create_atoms 1 single -2.0 -2.0 -0.1"); + command("create_atoms 2 single 2.0 2.0 -0.1"); + command("create_atoms 2 single 2.0 -2.0 0.1"); + command("create_atoms 3 single 2.0 2.0 -2.1"); + command("create_atoms 3 single 2.0 -2.0 2.1"); + command("set type 1 mass 4.0"); + command("set type 2 mass 2.4"); + command("set type 3 mass 4.4"); + command("mass 1 4.0"); + command("mass 2 2.4"); + command("mass 3 4.4"); + command("set type 1 shape 1.0 1.0 1.0"); + command("set type 2 shape 3.0 0.8 1.1"); + command("set atom 1 quat 1.0 0.0 0.0 0.0"); + command("set atom 2 quat 0.0 1.0 0.0 90.0"); + command("set atom 3 quat 1.0 0.0 1.0 30.0"); + command("set atom 4 quat 1.0 1.0 1.0 60.0"); + command("set atom 1 charge -0.5"); + command("set atom 2 charge 0.5"); + command("set atom 3 charge -1.0"); + command("set atom 4 charge 1.0"); + command("set atom 5 charge 2.0"); + command("set atom 6 charge -2.0"); + command("bond_style zero"); + command("bond_coeff * 4.0"); + command("pair_coeff * *"); + command("create_bonds single/bond 1 1 5"); + command("create_bonds single/bond 1 1 3"); + command("create_bonds single/bond 2 3 5"); + command("create_bonds single/bond 2 3 6"); + command("create_bonds single/bond 2 5 6"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("hybrid")); ASSERT_NE(lmp->atom->avec, nullptr); @@ -4262,16 +4271,16 @@ TEST_F(AtomStyleTest, full_ellipsoid) ASSERT_NE(lmp->atom->mass_setflag, nullptr); if (!verbose) ::testing::internal::CaptureStdout(); - lmp->input->one("write_data test_atom_styles.data nocoeff"); - lmp->input->one("clear"); - lmp->input->one("units real"); - lmp->input->one("atom_style hybrid full ellipsoid"); - lmp->input->one("pair_style zero 4.0"); - lmp->input->one("bond_style zero"); - lmp->input->one("atom_modify map array"); - lmp->input->one("read_data test_atom_styles.data"); - lmp->input->one("pair_coeff * *"); - lmp->input->one("bond_coeff * 4.0"); + command("write_data test_atom_styles.data nocoeff"); + command("clear"); + command("units real"); + command("atom_style hybrid full ellipsoid"); + command("pair_style zero 4.0"); + command("bond_style zero"); + command("atom_modify map array"); + command("read_data test_atom_styles.data"); + command("pair_coeff * *"); + command("bond_coeff * 4.0"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("hybrid")); ASSERT_NE(lmp->atom->avec, nullptr); @@ -4398,13 +4407,13 @@ TEST_F(AtomStyleTest, full_ellipsoid) EXPECT_NEAR(bonus[3].quat[3], sqrt(5.0 / 30.0), EPSILON); if (!verbose) ::testing::internal::CaptureStdout(); - lmp->input->one("pair_coeff * *"); - lmp->input->one("group two id 2:4:2"); - lmp->input->one("delete_atoms group two compress no"); - lmp->input->one("write_restart test_atom_styles.restart"); - lmp->input->one("clear"); - lmp->input->one("read_restart test_atom_styles.restart"); - lmp->input->one("replicate 1 1 2 bbox"); + command("pair_coeff * *"); + command("group two id 2:4:2"); + command("delete_atoms group two compress no"); + command("write_restart test_atom_styles.restart"); + command("clear"); + command("read_restart test_atom_styles.restart"); + command("replicate 1 1 2 bbox"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("hybrid")); hybrid = (AtomVecHybrid *)lmp->atom->avec; @@ -4485,7 +4494,7 @@ TEST_F(AtomStyleTest, full_ellipsoid) EXPECT_NEAR(bonus[3].quat[3], 0.25056280708573159, EPSILON); if (!verbose) ::testing::internal::CaptureStdout(); - lmp->input->one("reset_atom_ids"); + command("reset_atom_ids"); if (!verbose) ::testing::internal::GetCapturedStdout(); ASSERT_EQ(lmp->atom->nellipsoids, 4); ASSERT_EQ(lmp->atom->tag_consecutive(), 1); @@ -4551,6 +4560,247 @@ TEST_F(AtomStyleTest, full_ellipsoid) EXPECT_NEAR(bonus[3].quat[3], 0.25056280708573159, EPSILON); } +TEST_F(AtomStyleTest, property_atom) +{ + if (!verbose) ::testing::internal::CaptureStdout(); + command("atom_modify map array"); + command("fix Properties all property/atom i_one d_two mol d_three q rmass ghost yes"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + + AtomState expected; + expected.atom_style = "atomic"; + expected.molecular = Atom::ATOMIC; + expected.tag_enable = 1; + expected.map_style = 1; + expected.map_user = 1; + expected.has_type = true; + expected.has_image = true; + expected.has_mask = true; + expected.has_x = true; + expected.has_v = true; + expected.has_f = true; + expected.has_iname = true; + expected.has_dname = true; + expected.has_extra_grow = true; + expected.has_extra_restart = true; + expected.has_extra_border = true; + expected.molecule_flag = 1; + expected.q_flag = 1; + expected.rmass_flag = 1; + expected.nivector = 1; + expected.ndvector = 2; + expected.nextra_grow = 1; + expected.nextra_grow_max = 1; + expected.nextra_restart = 1; + expected.nextra_restart_max = 1; + expected.nextra_border = 1; + expected.nextra_border_max = 1; + ASSERT_ATOM_STATE_EQ(lmp->atom, expected); + + if (!verbose) ::testing::internal::CaptureStdout(); + command("create_box 2 box"); + command("create_atoms 1 single -2.0 2.0 0.1"); + command("create_atoms 1 single -2.0 -2.0 -0.1"); + command("create_atoms 2 single 2.0 2.0 -0.1"); + command("create_atoms 2 single 2.0 -2.0 0.1"); + command("mass 1 4.0"); + command("mass 2 2.4"); + command("set atom 1 charge -0.5"); + command("set atom 2 charge 0.5"); + command("set atom 3 charge -1.0"); + command("set atom 4 charge 1.0"); + command("set type 1 mass 4.0"); + command("set type 2 mass 2.4"); + command("set atom 1 mol 1"); + command("set atom 2 mol 2"); + command("set atom 3 mol 2"); + command("set atom 4 mol 1"); + command("set atom * i_one -5"); + command("set atom 3* i_one 5"); + command("set type 1 d_two 2.0"); + command("set type 2 d_two 1.0"); + command("set atom 1 d_three -2.5"); + command("set atom 2 d_three -1.0"); + command("set atom 3 d_three 0.5"); + command("set atom 4 d_three 2.0"); + + if (!verbose) ::testing::internal::GetCapturedStdout(); + expected.natoms = 4; + expected.nlocal = 4; + expected.map_tag_max = 4; + expected.nmax = 16384; + expected.ntypes = 2; + expected.has_mass = true; + expected.has_mass_setflag = true; + expected.has_sametag = true; + ASSERT_ATOM_STATE_EQ(lmp->atom, expected); + ASSERT_NE(lmp->atom->avec, nullptr); + ASSERT_NE(lmp->atom->nmax, -1); + ASSERT_NE(lmp->atom->rmass, nullptr); + + if (!verbose) ::testing::internal::CaptureStdout(); + command("pair_coeff * *"); + command("write_data test_atom_styles.data nocoeff"); + command("clear"); + command("atom_style atomic"); + command("pair_style zero 4.0"); + command("units real"); + command("atom_modify map array"); + command("fix props all property/atom i_one d_two mol d_three q rmass ghost yes"); + command("read_data test_atom_styles.data fix props NULL Properties"); + command("pair_coeff * *"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("atomic")); + ASSERT_NE(lmp->atom->avec, nullptr); + ASSERT_EQ(lmp->atom->natoms, 4); + ASSERT_EQ(lmp->atom->nlocal, 4); + ASSERT_EQ(lmp->atom->nghost, 0); + ASSERT_NE(lmp->atom->nmax, -1); + ASSERT_EQ(lmp->atom->tag_enable, 1); + ASSERT_EQ(lmp->atom->molecular, Atom::ATOMIC); + ASSERT_EQ(lmp->atom->ntypes, 2); + ASSERT_EQ(lmp->atom->q_flag, 1); + ASSERT_EQ(lmp->atom->molecule_flag, 1); + ASSERT_EQ(lmp->atom->rmass_flag, 1); + ASSERT_NE(lmp->atom->sametag, nullptr); + ASSERT_EQ(lmp->atom->tag_consecutive(), 1); + ASSERT_EQ(lmp->atom->map_style, Atom::MAP_ARRAY); + ASSERT_EQ(lmp->atom->map_user, 1); + ASSERT_EQ(lmp->atom->map_tag_max, 4); + + auto x = lmp->atom->x; + auto v = lmp->atom->v; + auto q = lmp->atom->q; + EXPECT_NEAR(x[GETIDX(1)][0], -2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(1)][1], 2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(1)][2], 0.1, EPSILON); + EXPECT_NEAR(x[GETIDX(2)][0], -2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(2)][1], -2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(2)][2], -0.1, EPSILON); + EXPECT_NEAR(x[GETIDX(3)][0], 2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(3)][1], 2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(3)][2], -0.1, EPSILON); + EXPECT_NEAR(x[GETIDX(4)][0], 2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(4)][1], -2.0, EPSILON); + EXPECT_NEAR(x[GETIDX(4)][2], 0.1, EPSILON); + EXPECT_NEAR(v[GETIDX(1)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(1)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(1)][2], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(2)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(2)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(2)][2], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(3)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(3)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(3)][2], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(4)][0], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(4)][1], 0.0, EPSILON); + EXPECT_NEAR(v[GETIDX(4)][2], 0.0, EPSILON); + EXPECT_NEAR(q[GETIDX(1)], -0.5, EPSILON); + EXPECT_NEAR(q[GETIDX(2)], 0.5, EPSILON); + EXPECT_NEAR(q[GETIDX(3)], -1.0, EPSILON); + EXPECT_NEAR(q[GETIDX(4)], 1.0, EPSILON); + + EXPECT_NEAR(lmp->atom->mass[1], 4.0, EPSILON); + EXPECT_NEAR(lmp->atom->mass[2], 2.4, EPSILON); + ASSERT_EQ(lmp->atom->mass_setflag[1], 1); + ASSERT_EQ(lmp->atom->mass_setflag[2], 1); + + auto rmass = lmp->atom->rmass; + auto one = lmp->atom->ivector[0]; + auto two = lmp->atom->dvector[0]; + auto three = lmp->atom->dvector[1]; + + EXPECT_NEAR(rmass[GETIDX(1)], 4.0, EPSILON); + EXPECT_NEAR(rmass[GETIDX(2)], 4.0, EPSILON); + EXPECT_NEAR(rmass[GETIDX(3)], 2.4, EPSILON); + EXPECT_NEAR(rmass[GETIDX(4)], 2.4, EPSILON); + EXPECT_EQ(one[GETIDX(1)], -5); + EXPECT_EQ(one[GETIDX(2)], -5); + EXPECT_EQ(one[GETIDX(3)], 5); + EXPECT_EQ(one[GETIDX(4)], 5); + EXPECT_NEAR(two[GETIDX(1)], 2.0, EPSILON); + EXPECT_NEAR(two[GETIDX(2)], 2.0, EPSILON); + EXPECT_NEAR(two[GETIDX(3)], 1.0, EPSILON); + EXPECT_NEAR(two[GETIDX(4)], 1.0, EPSILON); + EXPECT_NEAR(three[GETIDX(1)], -2.5, EPSILON); + EXPECT_NEAR(three[GETIDX(2)], -1.0, EPSILON); + EXPECT_NEAR(three[GETIDX(3)], 0.5, EPSILON); + EXPECT_NEAR(three[GETIDX(4)], 2.0, EPSILON); + + if (!verbose) ::testing::internal::CaptureStdout(); + command("pair_coeff * *"); + command("group two id 2:4:2"); + command("delete_atoms group two compress no"); + command("write_restart test_atom_styles.restart"); + command("clear"); + ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("atomic")); + command("read_restart test_atom_styles.restart"); + command("fix props all property/atom i_one d_two mol d_three q rmass ghost yes"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + expected.natoms = 2; + expected.nlocal = 2; + expected.nghost = 0; + expected.map_tag_max = 3; + expected.nmax = 16384; + expected.ntypes = 2; + expected.has_mass = true; + expected.has_mass_setflag = true; + expected.has_sametag = true; + expected.has_extra = true; + expected.nextra_store = 7; + + ASSERT_ATOM_STATE_EQ(lmp->atom, expected); + ASSERT_NE(lmp->atom->avec, nullptr); + ASSERT_EQ(lmp->atom->tag_consecutive(), 0); + + q = lmp->atom->q; + EXPECT_NEAR(q[GETIDX(1)], -0.5, EPSILON); + EXPECT_NEAR(q[GETIDX(3)], -1.0, EPSILON); + + rmass = lmp->atom->rmass; + one = lmp->atom->ivector[0]; + two = lmp->atom->dvector[0]; + three = lmp->atom->dvector[1]; + EXPECT_NEAR(lmp->atom->mass[1], 4.0, EPSILON); + EXPECT_NEAR(lmp->atom->mass[2], 2.4, EPSILON); + ASSERT_EQ(lmp->atom->mass_setflag[1], 1); + ASSERT_EQ(lmp->atom->mass_setflag[2], 1); + EXPECT_NEAR(rmass[GETIDX(1)], 4.0, EPSILON); + EXPECT_NEAR(rmass[GETIDX(3)], 2.4, EPSILON); + EXPECT_EQ(one[GETIDX(1)], -5); + EXPECT_EQ(one[GETIDX(3)], 5); + EXPECT_NEAR(two[GETIDX(1)], 2.0, EPSILON); + EXPECT_NEAR(two[GETIDX(3)], 1.0, EPSILON); + EXPECT_NEAR(three[GETIDX(1)], -2.5, EPSILON); + EXPECT_NEAR(three[GETIDX(3)], 0.5, EPSILON); + + if (!verbose) ::testing::internal::CaptureStdout(); + command("reset_atom_ids"); + command("change_box all triclinic"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + ASSERT_EQ(lmp->atom->map_tag_max, 2); + q = lmp->atom->q; + EXPECT_NEAR(q[GETIDX(1)], -0.5, EPSILON); + EXPECT_NEAR(q[GETIDX(2)], -1.0, EPSILON); + + rmass = lmp->atom->rmass; + one = lmp->atom->ivector[0]; + two = lmp->atom->dvector[0]; + three = lmp->atom->dvector[1]; + EXPECT_NEAR(lmp->atom->mass[1], 4.0, EPSILON); + EXPECT_NEAR(lmp->atom->mass[2], 2.4, EPSILON); + ASSERT_EQ(lmp->atom->mass_setflag[1], 1); + ASSERT_EQ(lmp->atom->mass_setflag[2], 1); + EXPECT_NEAR(rmass[GETIDX(1)], 4.0, EPSILON); + EXPECT_NEAR(rmass[GETIDX(2)], 2.4, EPSILON); + EXPECT_EQ(one[GETIDX(1)], -5); + EXPECT_EQ(one[GETIDX(2)], 5); + EXPECT_NEAR(two[GETIDX(1)], 2.0, EPSILON); + EXPECT_NEAR(two[GETIDX(2)], 1.0, EPSILON); + EXPECT_NEAR(three[GETIDX(1)], -2.5, EPSILON); + EXPECT_NEAR(three[GETIDX(2)], 0.5, EPSILON); +} + } // namespace LAMMPS_NS int main(int argc, char **argv) From 4c17217ad21fe9f5966a78ba641fc5bf444aa3ce Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 14 Mar 2021 17:28:03 -0400 Subject: [PATCH 168/249] add unit tests for the exceptions thrown by ValueTokenizer when data is missing --- unittest/utils/test_tokenizer.cpp | 28 ++++++++++++++++++++++++++++ 1 file changed, 28 insertions(+) diff --git a/unittest/utils/test_tokenizer.cpp b/unittest/utils/test_tokenizer.cpp index 74eeaac832..a7cf33f8d3 100644 --- a/unittest/utils/test_tokenizer.cpp +++ b/unittest/utils/test_tokenizer.cpp @@ -170,3 +170,31 @@ TEST(ValueTokenizer, not_contains) ValueTokenizer values("test word"); ASSERT_FALSE(values.contains("test2")); } + +TEST(ValueTokenizer, missing_int) +{ + ValueTokenizer values("10"); + ASSERT_EQ(values.next_int(), 10); + ASSERT_THROW(values.next_int(), TokenizerException); +} + +TEST(ValueTokenizer, missing_tagint) +{ + ValueTokenizer values("42"); + ASSERT_EQ(values.next_tagint(), 42); + ASSERT_THROW(values.next_tagint(), TokenizerException); +} + +TEST(ValueTokenizer, missing_bigint) +{ + ValueTokenizer values("42"); + ASSERT_EQ(values.next_bigint(), 42); + ASSERT_THROW(values.next_bigint(), TokenizerException); +} + +TEST(ValueTokenizer, missing_double) +{ + ValueTokenizer values("3.14"); + ASSERT_DOUBLE_EQ(values.next_double(), 3.14); + ASSERT_THROW(values.next_double(), TokenizerException); +} From 5d795130dbfe56586d804989b7f27cbdbdd10a72 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 14 Mar 2021 17:59:00 -0400 Subject: [PATCH 169/249] more strict checking of valid input in utils::bounds() with new tests --- src/utils.cpp | 11 ++++- unittest/utils/test_utils.cpp | 88 ++++++++++++++--------------------- 2 files changed, 45 insertions(+), 54 deletions(-) diff --git a/src/utils.cpp b/src/utils.cpp index 4b9cc8a5f6..90d54d5227 100644 --- a/src/utils.cpp +++ b/src/utils.cpp @@ -394,9 +394,16 @@ template void utils::bounds(const char *file, int line, const std::string &str, bigint nmin, bigint nmax, TYPE &nlo, TYPE &nhi, Error *error) { - size_t found = str.find_first_of("*"); - nlo = nhi = -1; + + // check for illegal charcters + size_t found = str.find_first_not_of("*-0123456789"); + if (found != std::string::npos) { + if (error) error->all(file,line,fmt::format("Invalid range string: {}",str)); + return; + } + + found = str.find_first_of("*"); if (found == std::string::npos) { // contains no '*' nlo = nhi = strtol(str.c_str(),nullptr,10); } else if (str.size() == 1) { // is only '*' diff --git a/unittest/utils/test_utils.cpp b/unittest/utils/test_utils.cpp index 5b509318c9..2fa17a5e5a 100644 --- a/unittest/utils/test_utils.cpp +++ b/unittest/utils/test_utils.cpp @@ -550,6 +550,18 @@ TEST(Utils, bounds_case1) utils::bounds(FLERR, "1", 1, 10, nlo, nhi, nullptr); ASSERT_EQ(nlo, 1); ASSERT_EQ(nhi, 1); + utils::bounds(FLERR, "1x", 1, 10, nlo, nhi, nullptr); + ASSERT_EQ(nlo, -1); + ASSERT_EQ(nhi, -1); + utils::bounds(FLERR, "-1", 1, 10, nlo, nhi, nullptr); + ASSERT_EQ(nlo, -1); + ASSERT_EQ(nhi, -1); + utils::bounds(FLERR, "+1", 1, 10, nlo, nhi, nullptr); + ASSERT_EQ(nlo, -1); + ASSERT_EQ(nhi, -1); + utils::bounds(FLERR, "1:3", 1, 10, nlo, nhi, nullptr); + ASSERT_EQ(nlo, -1); + ASSERT_EQ(nhi, -1); } TEST(Utils, bounds_case2) @@ -563,6 +575,9 @@ TEST(Utils, bounds_case2) utils::bounds(FLERR, "*", -10, 5, nlo, nhi, nullptr); ASSERT_EQ(nlo, -10); ASSERT_EQ(nhi, 5); + utils::bounds(FLERR, "?", -10, 5, nlo, nhi, nullptr); + ASSERT_EQ(nlo, -1); + ASSERT_EQ(nhi, -1); } TEST(Utils, bounds_case3) @@ -576,32 +591,9 @@ TEST(Utils, bounds_case3) utils::bounds(FLERR, "3*", -10, 5, nlo, nhi, nullptr); ASSERT_EQ(nlo, 3); ASSERT_EQ(nhi, 5); -} - -TEST(Utils, bounds_case4) -{ - int nlo, nhi; - - nlo = nhi = -1; - utils::bounds(FLERR, "*2", 0, 10, nlo, nhi, nullptr); - ASSERT_EQ(nlo, 0); - ASSERT_EQ(nhi, 2); - utils::bounds(FLERR, "*3", -10, 5, nlo, nhi, nullptr); - ASSERT_EQ(nlo, -10); - ASSERT_EQ(nhi, 3); -} - -TEST(Utils, bounds_case5) -{ - int nlo, nhi; - - nlo = nhi = -1; - utils::bounds(FLERR, "2*5", 0, 10, nlo, nhi, nullptr); - ASSERT_EQ(nlo, 2); - ASSERT_EQ(nhi, 5); - utils::bounds(FLERR, "-2*3", -10, 5, nlo, nhi, nullptr); - ASSERT_EQ(nlo, -2); - ASSERT_EQ(nhi, 3); + utils::bounds(FLERR, "3*:2", -10, 5, nlo, nhi, nullptr); + ASSERT_EQ(nlo, -1); + ASSERT_EQ(nhi, -1); } TEST(Utils, boundsbig_case1) @@ -615,6 +607,18 @@ TEST(Utils, boundsbig_case1) utils::bounds(FLERR, "1", 1, 10, nlo, nhi, nullptr); ASSERT_EQ(nlo, 1); ASSERT_EQ(nhi, 1); + utils::bounds(FLERR, "1x", 1, 10, nlo, nhi, nullptr); + ASSERT_EQ(nlo, -1); + ASSERT_EQ(nhi, -1); + utils::bounds(FLERR, "-1", 1, 10, nlo, nhi, nullptr); + ASSERT_EQ(nlo, -1); + ASSERT_EQ(nhi, -1); + utils::bounds(FLERR, "+1", 1, 10, nlo, nhi, nullptr); + ASSERT_EQ(nlo, -1); + ASSERT_EQ(nhi, -1); + utils::bounds(FLERR, "1:3", 1, 10, nlo, nhi, nullptr); + ASSERT_EQ(nlo, -1); + ASSERT_EQ(nhi, -1); } TEST(Utils, boundsbig_case2) @@ -628,6 +632,9 @@ TEST(Utils, boundsbig_case2) utils::bounds(FLERR, "*", -10, 5, nlo, nhi, nullptr); ASSERT_EQ(nlo, -10); ASSERT_EQ(nhi, 5); + utils::bounds(FLERR, "?", -10, 5, nlo, nhi, nullptr); + ASSERT_EQ(nlo, -1); + ASSERT_EQ(nhi, -1); } TEST(Utils, boundsbig_case3) @@ -641,32 +648,9 @@ TEST(Utils, boundsbig_case3) utils::bounds(FLERR, "3*", -10, 5, nlo, nhi, nullptr); ASSERT_EQ(nlo, 3); ASSERT_EQ(nhi, 5); -} - -TEST(Utils, boundsbig_case4) -{ - bigint nlo, nhi; - - nlo = nhi = -1; - utils::bounds(FLERR, "*2", 0, 10, nlo, nhi, nullptr); - ASSERT_EQ(nlo, 0); - ASSERT_EQ(nhi, 2); - utils::bounds(FLERR, "*3", -10, 5, nlo, nhi, nullptr); - ASSERT_EQ(nlo, -10); - ASSERT_EQ(nhi, 3); -} - -TEST(Utils, boundsbig_case5) -{ - bigint nlo, nhi; - - nlo = nhi = -1; - utils::bounds(FLERR, "2*5", 0, 10, nlo, nhi, nullptr); - ASSERT_EQ(nlo, 2); - ASSERT_EQ(nhi, 5); - utils::bounds(FLERR, "-2*3", -10, 5, nlo, nhi, nullptr); - ASSERT_EQ(nlo, -2); - ASSERT_EQ(nhi, 3); + utils::bounds(FLERR, "3*:2", -10, 5, nlo, nhi, nullptr); + ASSERT_EQ(nlo, -1); + ASSERT_EQ(nhi, -1); } TEST(Utils, guesspath) From 11ff1fecf931f4cd2552708ab579fcec86e4904b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 14 Mar 2021 19:10:44 -0400 Subject: [PATCH 170/249] use ValueTokenizer to parse group range selector string with strict syntax check --- src/group.cpp | 28 +++++++++++++++------------- 1 file changed, 15 insertions(+), 13 deletions(-) diff --git a/src/group.cpp b/src/group.cpp index 01e5a83060..08b037f51a 100644 --- a/src/group.cpp +++ b/src/group.cpp @@ -28,6 +28,7 @@ #include "modify.h" #include "output.h" #include "region.h" +#include "tokenizer.h" #include "variable.h" #include @@ -303,23 +304,24 @@ void Group::assign(int narg, char **arg) else if (category == MOLECULE) tattribute = atom->molecule; else if (category == ID) tattribute = atom->tag; - char *ptr,*end; tagint start,stop,delta; for (int iarg = 2; iarg < narg; iarg++) { delta = 1; - ptr = arg[iarg]; - end = ptr + strlen(ptr)+1; - if (strchr(ptr,':')) { - ptr[strcspn(ptr,":")] = '\0'; - start = utils::tnumeric(FLERR,ptr,false,lmp); - ptr += strlen(ptr)+1; - if (strchr(ptr,':')) ptr[strcspn(ptr,":")] = '\0'; - stop = utils::tnumeric(FLERR,ptr,false,lmp); - ptr += strlen(ptr)+1; - if (ptr < end) delta = utils::tnumeric(FLERR,ptr,false,lmp); - } else { - start = stop = utils::tnumeric(FLERR,arg[iarg],false,lmp); + try { + ValueTokenizer values(arg[iarg],":"); + start = values.next_tagint(); + if (utils::strmatch(arg[iarg],"^\\d+$")) { + start = stop; + } else if (utils::strmatch(arg[iarg],"^\\d+:\\d+$")) { + stop = values.next_tagint(); + } else if (utils::strmatch(arg[iarg],"^\\d+:\\d+:\\d+$")) { + stop = values.next_tagint(); + delta = values.next_tagint(); + } else throw TokenizerException("Syntax error",""); + } catch (TokenizerException &e) { + error->all(FLERR,fmt::format("Incorrect range string " + "'{}': {}",arg[iarg],e.what())); } if (delta < 1) error->all(FLERR,"Illegal range increment value"); From 0f7913a66564cafcbc8402d1f3441ebb8a20a6b3 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Sun, 14 Mar 2021 20:46:22 -0400 Subject: [PATCH 171/249] Fix token types and remove unused header --- src/USER-MEAMC/meam.h | 1 - src/USER-MEAMC/pair_meamc.cpp | 5 ++--- 2 files changed, 2 insertions(+), 4 deletions(-) diff --git a/src/USER-MEAMC/meam.h b/src/USER-MEAMC/meam.h index e87a7bfda5..e44e044d6e 100644 --- a/src/USER-MEAMC/meam.h +++ b/src/USER-MEAMC/meam.h @@ -17,7 +17,6 @@ #include "math_const.h" // IWYU pragma: export #include -#include #include #define maxelt 5 diff --git a/src/USER-MEAMC/pair_meamc.cpp b/src/USER-MEAMC/pair_meamc.cpp index 0e666a2b11..29d81e9516 100644 --- a/src/USER-MEAMC/pair_meamc.cpp +++ b/src/USER-MEAMC/pair_meamc.cpp @@ -17,7 +17,6 @@ #include "pair_meamc.h" -#include #include #include "meam.h" @@ -421,7 +420,7 @@ void PairMEAMC::read_global_meamc_file(const std::string &globalfile) // store parameters z[index] = values.next_double(); - ielement[index] = values.next_double(); + ielement[index] = values.next_int(); atwt[index] = values.next_double(); alpha[index] = values.next_double(); b0[index] = values.next_double(); @@ -436,7 +435,7 @@ void PairMEAMC::read_global_meamc_file(const std::string &globalfile) t2[index] = values.next_double(); t3[index] = values.next_double(); rozero[index] = values.next_double(); - ibar[index] = values.next_double(); + ibar[index] = values.next_int(); if (!isone(t0[index])) error->one(FLERR,"Unsupported parameter in MEAM library file: t0!=1"); From e6d8209b9d97748bb147498b508201ab2e5de959 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 15 Mar 2021 00:06:58 -0400 Subject: [PATCH 172/249] use new intel LLVM based fortran compiler as well --- cmake/presets/oneapi.cmake | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cmake/presets/oneapi.cmake b/cmake/presets/oneapi.cmake index d45fc253c1..ef04167305 100644 --- a/cmake/presets/oneapi.cmake +++ b/cmake/presets/oneapi.cmake @@ -1,8 +1,8 @@ -# preset that will enable Intel compilers with support for MPI and OpenMP (on Linux boxes) +# preset that will enable the LLVM based Intel compilers with support for MPI and OpenMP (on Linux boxes) set(CMAKE_CXX_COMPILER "icpx" CACHE STRING "" FORCE) set(CMAKE_C_COMPILER "icx" CACHE STRING "" FORCE) -set(CMAKE_Fortran_COMPILER "ifort" CACHE STRING "" FORCE) +set(CMAKE_Fortran_COMPILER "ifx" CACHE STRING "" FORCE) set(MPI_CXX "icpx" CACHE STRING "" FORCE) set(MPI_CXX_COMPILER "mpicxx" CACHE STRING "" FORCE) unset(HAVE_OMP_H_INCLUDE CACHE) From 47b305b5583257f3f13e8b36af790b1bbaa790af Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 15 Mar 2021 00:07:57 -0400 Subject: [PATCH 173/249] with the new llvm based intel compiler getrusage.mu_maxrss is zero --- unittest/c-library/test_library_properties.cpp | 2 ++ 1 file changed, 2 insertions(+) diff --git a/unittest/c-library/test_library_properties.cpp b/unittest/c-library/test_library_properties.cpp index 71da22efaa..182beee7d0 100644 --- a/unittest/c-library/test_library_properties.cpp +++ b/unittest/c-library/test_library_properties.cpp @@ -65,7 +65,9 @@ TEST_F(LibraryProperties, memory_usage) #if defined(__linux__) || defined(_WIN32) EXPECT_GE(meminfo[1], 0.0); #endif +#if !defined(__INTEL_LLVM_COMPILER) EXPECT_GT(meminfo[2], 0.0); +#endif }; TEST_F(LibraryProperties, get_mpi_comm) From 097eebaa36d4ecf5e9c3809e673ce452f5df35fe Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 15 Mar 2021 00:25:29 -0400 Subject: [PATCH 174/249] use __INTEL_LLVM_COMPILER macro to detect new intel compilers as intel, not clang --- src/info.cpp | 6 +++++- src/lmptype.h | 4 ++-- src/omp_compat.h | 4 +++- 3 files changed, 10 insertions(+), 4 deletions(-) diff --git a/src/info.cpp b/src/info.cpp index 48c6a941e8..9f6a977468 100644 --- a/src/info.cpp +++ b/src/info.cpp @@ -1316,7 +1316,11 @@ std::string Info::get_os_info() std::string Info::get_compiler_info() { std::string buf; -#if __clang__ +#if __INTEL_LLVM_COMPILER + double version = static_cast(__INTEL_COMPILER)*0.01; + buf = fmt::format("Intel LLVM C++ {:.2f}.{} / {}", version, + __INTEL_COMPILER_UPDATE, __VERSION__); +#elif __clang__ buf = fmt::format("Clang C++ {}", __VERSION__); #elif __PGI buf = fmt::format("PGI C++ {}.{}",__PGIC__,__PGIC_MINOR__); diff --git a/src/lmptype.h b/src/lmptype.h index 264b93a329..3e6f90f58e 100644 --- a/src/lmptype.h +++ b/src/lmptype.h @@ -242,7 +242,7 @@ The typecasts prevent compiler warnings about possible truncation issues. // define stack variable alignment -#if defined(__INTEL_COMPILER) +#if defined(__INTEL_LLVM_COMPILER) || defined(__INTEL_COMPILER) #define _alignvar(expr,val) __declspec(align(val)) expr #elif defined(__GNUC__) #define _alignvar(expr,val) expr __attribute((aligned(val))) @@ -252,7 +252,7 @@ The typecasts prevent compiler warnings about possible truncation issues. // declaration to lift aliasing restrictions -#if defined(__INTEL_COMPILER) +#if defined(__INTEL_LLVM_COMPILER) || defined(__INTEL_COMPILER) #define _noalias restrict #elif defined(__GNUC__) #define _noalias __restrict diff --git a/src/omp_compat.h b/src/omp_compat.h index 366dd9371c..8587548615 100644 --- a/src/omp_compat.h +++ b/src/omp_compat.h @@ -29,7 +29,9 @@ // autodetect OpenMP compatibility if not explicitly set #ifndef LAMMPS_OMP_COMPAT -# if defined(__INTEL_COMPILER) +# if defined(__INTEL_LLVM_COMPILER) +# define LAMMPS_OMP_COMPAT 4 +# elif defined(__INTEL_COMPILER) # if __INTEL_COMPILER > 18 # define LAMMPS_OMP_COMPAT 4 # endif From 88c6e5cb31fdb0d9ee0a4f8afaa5d2279e334694 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 15 Mar 2021 00:32:31 -0400 Subject: [PATCH 175/249] correctly identify new Intel compiler. mark old Intel compiler as "classic" --- src/info.cpp | 7 +++---- 1 file changed, 3 insertions(+), 4 deletions(-) diff --git a/src/info.cpp b/src/info.cpp index 9f6a977468..e169e58cdc 100644 --- a/src/info.cpp +++ b/src/info.cpp @@ -1317,16 +1317,15 @@ std::string Info::get_compiler_info() { std::string buf; #if __INTEL_LLVM_COMPILER - double version = static_cast(__INTEL_COMPILER)*0.01; - buf = fmt::format("Intel LLVM C++ {:.2f}.{} / {}", version, - __INTEL_COMPILER_UPDATE, __VERSION__); + double version = static_cast(__INTEL_LLVM_COMPILER)*0.01; + buf = fmt::format("Intel LLVM C++ {:.f} / {}", version, __VERSION__); #elif __clang__ buf = fmt::format("Clang C++ {}", __VERSION__); #elif __PGI buf = fmt::format("PGI C++ {}.{}",__PGIC__,__PGIC_MINOR__); #elif __INTEL_COMPILER double version = static_cast(__INTEL_COMPILER)*0.01; - buf = fmt::format("Intel C++ {:.2f}.{} / {}", version, + buf = fmt::format("Intel Classic C++ {:.2f}.{} / {}", version, __INTEL_COMPILER_UPDATE, __VERSION__); #elif __GNUC__ buf = fmt::format("GNU C++ {}", __VERSION__); From 6a67df7ebc31f31f348e8a24c670046062ae791d Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 15 Mar 2021 00:34:06 -0400 Subject: [PATCH 176/249] fix typo --- src/info.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/info.cpp b/src/info.cpp index e169e58cdc..27ed8c1c5b 100644 --- a/src/info.cpp +++ b/src/info.cpp @@ -1318,7 +1318,7 @@ std::string Info::get_compiler_info() std::string buf; #if __INTEL_LLVM_COMPILER double version = static_cast(__INTEL_LLVM_COMPILER)*0.01; - buf = fmt::format("Intel LLVM C++ {:.f} / {}", version, __VERSION__); + buf = fmt::format("Intel LLVM C++ {:.1f} / {}", version, __VERSION__); #elif __clang__ buf = fmt::format("Clang C++ {}", __VERSION__); #elif __PGI From b13e5fa23400bd61a44b931be2a9664ced38c2b2 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 15 Mar 2021 09:36:49 -0400 Subject: [PATCH 177/249] simplify using std::string and utils::strdup(); get rid of strtok() --- src/dump_atom.cpp | 15 +++--------- src/dump_local.cpp | 61 ++++++++++++++++------------------------------ 2 files changed, 25 insertions(+), 51 deletions(-) diff --git a/src/dump_atom.cpp b/src/dump_atom.cpp index effb7c7ed3..77f9455f15 100644 --- a/src/dump_atom.cpp +++ b/src/dump_atom.cpp @@ -47,20 +47,13 @@ void DumpAtom::init_style() // format = copy of default or user-specified line format // default depends on image flags - delete [] format; + delete[] format; if (format_line_user) { - int n = strlen(format_line_user) + 2; - format = new char[n]; - strcpy(format,format_line_user); - strcat(format,"\n"); + format = utils::strdup(std::string(format_line_user) + "\n"); } else { char *str; - if (image_flag == 0) str = (char *) TAGINT_FORMAT " %d %g %g %g"; - else str = (char *) TAGINT_FORMAT " %d %g %g %g %d %d %d"; - int n = strlen(str) + 2; - format = new char[n]; - strcpy(format,str); - strcat(format,"\n"); + if (image_flag == 0) format = utils::strdup(TAGINT_FORMAT " %d %g %g %g"); + else format = utils::strdup(TAGINT_FORMAT " %d %g %g %g %d %d %d"); } // setup boundary string diff --git a/src/dump_local.cpp b/src/dump_local.cpp index 58a047cf97..00879c33d5 100644 --- a/src/dump_local.cpp +++ b/src/dump_local.cpp @@ -103,21 +103,16 @@ DumpLocal::DumpLocal(LAMMPS *lmp, int narg, char **arg) : // setup column string - int n = 0; - for (int iarg = 0; iarg < nfield; iarg++) n += strlen(earg[iarg]) + 2; - columns = new char[n]; - columns[0] = '\0'; + std::string cols; for (int iarg = 0; iarg < nfield; iarg++) { - strcat(columns,earg[iarg]); - strcat(columns," "); + cols += earg[iarg]; + cols += " "; } + columns = utils::strdup(cols); // setup default label string - char *str = (char *) "ENTRIES"; - n = strlen(str) + 1; - label = new char[n]; - strcpy(label,str); + label = utils::strdup("ENTRIES"); // if wildcard expansion occurred, free earg memory from exapnd_args() @@ -164,41 +159,29 @@ void DumpLocal::init_style() // format = copy of default or user-specified line format delete [] format; - char *str; - if (format_line_user) str = format_line_user; - else str = format_default; - - int n = strlen(str) + 1; - format = new char[n]; - strcpy(format,str); + if (format_line_user) format = utils::strdup(format_line_user); + else format = utils::strdup(format_default); // tokenize the format string and add space at end of each format element // if user-specified int/float format exists, use it instead // if user-specified column format exists, use it instead // lo priority = line, medium priority = int/float, hi priority = column - char *ptr; - for (int i = 0; i < size_one; i++) { - if (i == 0) ptr = strtok(format," \0"); - else ptr = strtok(nullptr," \0"); - if (ptr == nullptr) error->all(FLERR,"Dump_modify format line is too short"); + auto words = utils::split_words(format); + if ((int) words.size() < size_one) + error->all(FLERR,"Dump_modify format line is too short"); + + int i=0; + for (auto word : words) { delete [] vformat[i]; - if (format_column_user[i]) { - vformat[i] = new char[strlen(format_column_user[i]) + 2]; - strcpy(vformat[i],format_column_user[i]); - } else if (vtype[i] == INT && format_int_user) { - vformat[i] = new char[strlen(format_int_user) + 2]; - strcpy(vformat[i],format_int_user); - } else if (vtype[i] == DOUBLE && format_float_user) { - vformat[i] = new char[strlen(format_float_user) + 2]; - strcpy(vformat[i],format_float_user); - } else { - vformat[i] = new char[strlen(ptr) + 2]; - strcpy(vformat[i],ptr); - } - - vformat[i] = strcat(vformat[i]," "); + if (format_column_user[i]) + vformat[i] = utils::strdup(std::string(format_column_user[i]) + " "); + else if (vtype[i] == INT && format_int_user) + vformat[i] = utils::strdup(std::string(format_int_user) + " "); + else if (vtype[i] == DOUBLE && format_float_user) + vformat[i] = utils::strdup(std::string(format_float_user) + " "); + else vformat[i] = utils::strdup(word + " "); } // setup boundary string @@ -241,9 +224,7 @@ int DumpLocal::modify_param(int narg, char **arg) if (strcmp(arg[0],"label") == 0) { if (narg < 2) error->all(FLERR,"Illegal dump_modify command"); delete [] label; - int n = strlen(arg[1]) + 1; - label = new char[n]; - strcpy(label,arg[1]); + label = utils::strdup(arg[1]); return 2; } return 0; From ffb86eb2abce2091118c56b914fb5df5c3b9d307 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 15 Mar 2021 11:27:27 -0400 Subject: [PATCH 178/249] fix bug --- src/dump_atom.cpp | 5 ++--- 1 file changed, 2 insertions(+), 3 deletions(-) diff --git a/src/dump_atom.cpp b/src/dump_atom.cpp index 77f9455f15..ab043e67c8 100644 --- a/src/dump_atom.cpp +++ b/src/dump_atom.cpp @@ -51,9 +51,8 @@ void DumpAtom::init_style() if (format_line_user) { format = utils::strdup(std::string(format_line_user) + "\n"); } else { - char *str; - if (image_flag == 0) format = utils::strdup(TAGINT_FORMAT " %d %g %g %g"); - else format = utils::strdup(TAGINT_FORMAT " %d %g %g %g %d %d %d"); + if (image_flag == 0) format = utils::strdup(TAGINT_FORMAT " %d %g %g %g\n"); + else format = utils::strdup(TAGINT_FORMAT " %d %g %g %g %d %d %d\n"); } // setup boundary string From 23e4078b4e96b80f8b285c06b103c574fdf3bdaa Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 15 Mar 2021 11:27:57 -0400 Subject: [PATCH 179/249] use enumerator constants from base class --- src/dump_local.cpp | 19 +++++++++---------- 1 file changed, 9 insertions(+), 10 deletions(-) diff --git a/src/dump_local.cpp b/src/dump_local.cpp index 00879c33d5..beb9236d63 100644 --- a/src/dump_local.cpp +++ b/src/dump_local.cpp @@ -26,8 +26,6 @@ using namespace LAMMPS_NS; -enum{INT,DOUBLE}; - #define ONEFIELD 32 #define DELTA 1048576 @@ -93,8 +91,8 @@ DumpLocal::DumpLocal(LAMMPS *lmp, int narg, char **arg) : format_default[0] = '\0'; for (int i = 0; i < size_one; i++) { - if (vtype[i] == INT) strcat(format_default,"%d "); - else if (vtype[i] == DOUBLE) strcat(format_default,"%g "); + if (vtype[i] == Dump::INT) strcat(format_default,"%d "); + else if (vtype[i] == Dump::DOUBLE) strcat(format_default,"%g "); vformat[i] = nullptr; } @@ -177,11 +175,12 @@ void DumpLocal::init_style() if (format_column_user[i]) vformat[i] = utils::strdup(std::string(format_column_user[i]) + " "); - else if (vtype[i] == INT && format_int_user) + else if (vtype[i] == Dump::INT && format_int_user) vformat[i] = utils::strdup(std::string(format_int_user) + " "); - else if (vtype[i] == DOUBLE && format_float_user) + else if (vtype[i] == Dump::DOUBLE && format_float_user) vformat[i] = utils::strdup(std::string(format_float_user) + " "); else vformat[i] = utils::strdup(word + " "); + ++i; } // setup boundary string @@ -334,7 +333,7 @@ int DumpLocal::convert_string(int n, double *mybuf) } for (j = 0; j < size_one; j++) { - if (vtype[j] == INT) + if (vtype[j] == Dump::INT) offset += sprintf(&sbuf[offset],vformat[j],static_cast (mybuf[m])); else offset += sprintf(&sbuf[offset],vformat[j],mybuf[m]); @@ -369,7 +368,7 @@ void DumpLocal::write_lines(int n, double *mybuf) int m = 0; for (i = 0; i < n; i++) { for (j = 0; j < size_one; j++) { - if (vtype[j] == INT) fprintf(fp,vformat[j],static_cast (mybuf[m])); + if (vtype[j] == Dump::INT) fprintf(fp,vformat[j],static_cast (mybuf[m])); else fprintf(fp,vformat[j],mybuf[m]); m++; } @@ -389,13 +388,13 @@ void DumpLocal::parse_fields(int narg, char **arg) if (strcmp(arg[iarg],"index") == 0) { pack_choice[iarg] = &DumpLocal::pack_index; - vtype[iarg] = INT; + vtype[iarg] = Dump::INT; } else { int n; ArgInfo argi(arg[iarg],ArgInfo::COMPUTE|ArgInfo::FIX); computefixflag = 1; - vtype[iarg] = DOUBLE; + vtype[iarg] = Dump::DOUBLE; argindex[iarg] = argi.get_index1(); switch (argi.get_type()) { From dbf7b9c24ae07fc431eda8ede20fe97a7616ae95 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 15 Mar 2021 11:28:25 -0400 Subject: [PATCH 180/249] simplify and get rid of strtok() --- src/dump_custom.cpp | 83 ++++++++++++++++++++------------------------- 1 file changed, 37 insertions(+), 46 deletions(-) diff --git a/src/dump_custom.cpp b/src/dump_custom.cpp index 07e51ce54a..53bc9449a0 100644 --- a/src/dump_custom.cpp +++ b/src/dump_custom.cpp @@ -150,39 +150,38 @@ DumpCustom::DumpCustom(LAMMPS *lmp, int narg, char **arg) : ntypes = atom->ntypes; typenames = new char*[ntypes+1]; - for (int itype = 1; itype <= ntypes; itype++) { - typenames[itype] = new char[2]; - strcpy(typenames[itype],"C"); - } + for (int itype = 1; itype <= ntypes; itype++) + typenames[itype] = utils::strdup("C"); // setup format strings vformat = new char*[nfield]; + std::string cols; - format_default = new char[4*nfield+1]; - format_default[0] = '\0'; - + cols.clear(); for (int i = 0; i < nfield; i++) { - if (vtype[i] == Dump::INT) strcat(format_default,"%d "); - else if (vtype[i] == Dump::DOUBLE) strcat(format_default,"%g "); - else if (vtype[i] == Dump::STRING) strcat(format_default,"%s "); - else if (vtype[i] == Dump::BIGINT) strcat(format_default,BIGINT_FORMAT " "); + if (vtype[i] == Dump::INT) cols += "%d "; + else if (vtype[i] == Dump::DOUBLE) cols += "%g "; + else if (vtype[i] == Dump::STRING) cols += "%s "; + else if (vtype[i] == Dump::BIGINT) cols += BIGINT_FORMAT " "; vformat[i] = nullptr; } + cols.resize(cols.size()-1); + format_default = utils::strdup(cols); format_column_user = new char*[nfield]; for (int i = 0; i < nfield; i++) format_column_user[i] = nullptr; // setup column string - int n = 0; - for (int iarg = 0; iarg < nfield; iarg++) n += strlen(earg[iarg]) + 2; - columns = new char[n]; - columns[0] = '\0'; + cols.clear(); for (int iarg = 0; iarg < nfield; iarg++) { - strcat(columns,earg[iarg]); - if (iarg+1 < nfield) strcat(columns," "); + cols += earg[iarg]; + cols += " "; } + // remove trailing blank and copy + cols.resize(cols.size()-1); + columns = utils::strdup(cols); } /* ---------------------------------------------------------------------- */ @@ -263,44 +262,36 @@ void DumpCustom::init_style() // format = copy of default or user-specified line format delete [] format; - char *str; - if (format_line_user) str = format_line_user; - else str = format_default; - - int n = strlen(str) + 1; - format = new char[n]; - strcpy(format,str); + if (format_line_user) format = utils::strdup(format_line_user); + else format = utils::strdup(format_default); // tokenize the format string and add space at end of each format element // if user-specified int/float format exists, use it instead // if user-specified column format exists, use it instead // lo priority = line, medium priority = int/float, hi priority = column - char *ptr; - for (int i = 0; i < nfield; i++) { - if (i == 0) ptr = strtok(format," \0"); - else ptr = strtok(nullptr," \0"); - if (ptr == nullptr) error->all(FLERR,"Dump_modify format line is too short"); + auto words = utils::split_words(format); + if ((int) words.size() < nfield) + error->all(FLERR,"Dump_modify format line is too short"); + + int i=0; + for (auto word : words) { delete [] vformat[i]; - if (format_column_user[i]) { - vformat[i] = new char[strlen(format_column_user[i]) + 2]; - strcpy(vformat[i],format_column_user[i]); - } else if (vtype[i] == Dump::INT && format_int_user) { - vformat[i] = new char[strlen(format_int_user) + 2]; - strcpy(vformat[i],format_int_user); - } else if (vtype[i] == Dump::DOUBLE && format_float_user) { - vformat[i] = new char[strlen(format_float_user) + 2]; - strcpy(vformat[i],format_float_user); - } else if (vtype[i] == Dump::BIGINT && format_bigint_user) { - vformat[i] = new char[strlen(format_bigint_user) + 2]; - strcpy(vformat[i],format_bigint_user); - } else { - vformat[i] = new char[strlen(ptr) + 2]; - strcpy(vformat[i],ptr); - } + if (format_column_user[i]) + vformat[i] = utils::strdup(std::string(format_column_user[i]) + " "); + else if (vtype[i] == Dump::INT && format_int_user) + vformat[i] = utils::strdup(std::string(format_int_user) + " "); + else if (vtype[i] == Dump::DOUBLE && format_float_user) + vformat[i] = utils::strdup(std::string(format_float_user) + " "); + else if (vtype[i] == Dump::BIGINT && format_bigint_user) + vformat[i] = utils::strdup(std::string(format_int_user) + " "); + else vformat[i] = utils::strdup(word + " "); - if (i+1 < nfield) vformat[i] = strcat(vformat[i]," "); + // remove trailing blank on last column's format + if (i == nfield-1) vformat[i][strlen(vformat[i])-1] = '\0'; + + ++i; } // setup boundary string From 63110fd588d1b8e1348fb4591e604ed4be085e20 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 15 Mar 2021 12:02:38 -0400 Subject: [PATCH 181/249] replace use of strtok() with Tokenizer class --- src/dump_image.cpp | 24 ++++++------------------ 1 file changed, 6 insertions(+), 18 deletions(-) diff --git a/src/dump_image.cpp b/src/dump_image.cpp index 9fc05aaf71..69ebad9c52 100644 --- a/src/dump_image.cpp +++ b/src/dump_image.cpp @@ -31,6 +31,7 @@ #include "memory.h" #include "modify.h" #include "molecule.h" +#include "tokenizer.h" #include "variable.h" #include @@ -1207,32 +1208,19 @@ int DumpImage::modify_param(int narg, char **arg) int nlo,nhi; utils::bounds(FLERR,arg[1],1,atom->ntypes,nlo,nhi,error); - // ptrs = list of ncount colornames separated by '/' + // get list of colors + auto colors = Tokenizer(arg[2],"/").as_vector(); + const int ncolors = colors.size(); - int ncount = 1; - char *nextptr; - char *ptr = arg[2]; - while ((nextptr = strchr(ptr,'/'))) { - ptr = nextptr + 1; - ncount++; - } - char **ptrs = new char*[ncount+1]; - ncount = 0; - ptrs[ncount++] = strtok(arg[2],"/"); - while ((ptrs[ncount++] = strtok(nullptr,"/"))); - ncount--; - - // assign each of ncount colors in round-robin fashion to types + // assign colors in round-robin fashion to types int m = 0; for (int i = nlo; i <= nhi; i++) { - colortype[i] = image->color2rgb(ptrs[m%ncount]); + colortype[i] = image->color2rgb(colors[m%ncolors].c_str()); if (colortype[i] == nullptr) error->all(FLERR,"Invalid color in dump_modify command"); m++; } - - delete [] ptrs; return 3; } From a6a2879807254e1fd0efd274a276114eea57f72e Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 15 Mar 2021 12:02:58 -0400 Subject: [PATCH 182/249] add a few more tokenizer test cases for added use cases. --- unittest/utils/test_tokenizer.cpp | 25 ++++++++++++++++++++++++- 1 file changed, 24 insertions(+), 1 deletion(-) diff --git a/unittest/utils/test_tokenizer.cpp b/unittest/utils/test_tokenizer.cpp index a7cf33f8d3..de7472599c 100644 --- a/unittest/utils/test_tokenizer.cpp +++ b/unittest/utils/test_tokenizer.cpp @@ -102,7 +102,7 @@ TEST(Tokenizer, default_separators) ASSERT_EQ(t.count(), 2); } -TEST(Tokenizer, as_vector) +TEST(Tokenizer, as_vector1) { Tokenizer t(" \r\n test \t word \f"); std::vector list = t.as_vector(); @@ -110,6 +110,29 @@ TEST(Tokenizer, as_vector) ASSERT_THAT(list[1], Eq("word")); } +TEST(Tokenizer, as_vector2) +{ + auto list = Tokenizer("a\\b\\c","\\").as_vector(); + ASSERT_THAT(list[0], Eq("a")); + ASSERT_THAT(list[1], Eq("b")); + ASSERT_THAT(list[2], Eq("c")); + ASSERT_EQ(list.size(), 3); +} + +TEST(Tokenizer, as_vector3) +{ + auto list = Tokenizer ("a\\","\\").as_vector(); + ASSERT_THAT(list[0], Eq("a")); + ASSERT_EQ(list.size(), 1); +} + +TEST(Tokenizer, as_vector4) +{ + auto list = Tokenizer ("\\a","\\").as_vector(); + ASSERT_THAT(list[0], Eq("a")); + ASSERT_EQ(list.size(), 1); +} + TEST(ValueTokenizer, empty_string) { ValueTokenizer values(""); From 0808453618f16fac480cb1f598f3b130408d1bf7 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 15 Mar 2021 17:00:27 -0400 Subject: [PATCH 183/249] remove dead code --- src/USER-OMP/thr_data.cpp | 14 -------------- src/USER-OMP/thr_data.h | 1 - 2 files changed, 15 deletions(-) diff --git a/src/USER-OMP/thr_data.cpp b/src/USER-OMP/thr_data.cpp index 2935e87d04..951b9b2311 100644 --- a/src/USER-OMP/thr_data.cpp +++ b/src/USER-OMP/thr_data.cpp @@ -139,20 +139,6 @@ void ThrData::init_adp(int nall, double *rho, double **mu, double **lambda) /* ---------------------------------------------------------------------- */ -void ThrData::init_cdeam(int nall, double *rho, double *rhoB, double *D_values) -{ - init_eam(nall, rho); - - if (nall >= 0 && rhoB && D_values) { - _rhoB = rhoB + _tid*nall; - _D_values = D_values + _tid*nall; - memset(_rhoB, 0, nall*sizeof(double)); - memset(_D_values, 0, nall*sizeof(double)); - } -} - -/* ---------------------------------------------------------------------- */ - void ThrData::init_eim(int nall, double *rho, double *fp) { init_eam(nall, rho); diff --git a/src/USER-OMP/thr_data.h b/src/USER-OMP/thr_data.h index c942083ef5..685040f0b8 100644 --- a/src/USER-OMP/thr_data.h +++ b/src/USER-OMP/thr_data.h @@ -52,7 +52,6 @@ class ThrData { // setup and erase per atom arrays void init_adp(int, double *, double **, double **); // ADP (+ EAM) - void init_cdeam(int, double *, double *, double *); // CDEAM (+ EAM) void init_eam(int, double *); // EAM void init_eim(int, double *, double *); // EIM (+ EAM) From ece243320865050b01571be244ddb046f9662dd2 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 15 Mar 2021 15:31:25 -0400 Subject: [PATCH 184/249] use utils::strdup() for duplicating strings --- src/atom.cpp | 27 +++++++-------------------- src/atom_vec.cpp | 7 ++----- src/atom_vec_hybrid.cpp | 10 +++------- src/body.cpp | 4 +--- src/comm.cpp | 23 +++++++---------------- src/utils.cpp | 4 +--- 6 files changed, 21 insertions(+), 54 deletions(-) diff --git a/src/atom.cpp b/src/atom.cpp index 959bf39ddb..a4fe74e6dd 100644 --- a/src/atom.cpp +++ b/src/atom.cpp @@ -341,11 +341,8 @@ void Atom::settings(Atom *old) map_style = old->map_style; sortfreq = old->sortfreq; userbinsize = old->userbinsize; - if (old->firstgroupname) { - int n = strlen(old->firstgroupname) + 1; - firstgroupname = new char[n]; - strcpy(firstgroupname,old->firstgroupname); - } + if (old->firstgroupname) + firstgroupname = utils::strdup(old->firstgroupname); } /* ---------------------------------------------------------------------- @@ -532,9 +529,7 @@ void Atom::add_peratom(const char *name, void *address, memory->srealloc(peratom,maxperatom*sizeof(PerAtom),"atom:peratom"); } - int n = strlen(name) + 1; - peratom[nperatom].name = new char[n]; - strcpy(peratom[nperatom].name,name); + peratom[nperatom].name = utils::strdup(name); peratom[nperatom].address = address; peratom[nperatom].datatype = datatype; peratom[nperatom].cols = cols; @@ -582,9 +577,7 @@ void Atom::add_peratom_vary(const char *name, void *address, memory->srealloc(peratom,maxperatom*sizeof(PerAtom),"atom:peratom"); } - int n = strlen(name) + 1; - peratom[nperatom].name = new char[n]; - strcpy(peratom[nperatom].name,name); + peratom[nperatom].name = utils::strdup(name); peratom[nperatom].address = address; peratom[nperatom].datatype = datatype; peratom[nperatom].cols = -1; @@ -815,9 +808,7 @@ void Atom::modify_params(int narg, char **arg) delete [] firstgroupname; firstgroupname = nullptr; } else { - int n = strlen(arg[iarg+1]) + 1; - firstgroupname = new char[n]; - strcpy(firstgroupname,arg[iarg+1]); + firstgroupname = utils::strdup(arg[iarg+1]); sortfreq = 0; } iarg += 2; @@ -2427,9 +2418,7 @@ int Atom::add_custom(const char *name, int flag) nivector++; iname = (char **) memory->srealloc(iname,nivector*sizeof(char *), "atom:iname"); - int n = strlen(name) + 1; - iname[index] = new char[n]; - strcpy(iname[index],name); + iname[index] = utils::strdup(name); ivector = (int **) memory->srealloc(ivector,nivector*sizeof(int *), "atom:ivector"); memory->create(ivector[index],nmax,"atom:ivector"); @@ -2438,9 +2427,7 @@ int Atom::add_custom(const char *name, int flag) ndvector++; dname = (char **) memory->srealloc(dname,ndvector*sizeof(char *), "atom:dname"); - int n = strlen(name) + 1; - dname[index] = new char[n]; - strcpy(dname[index],name); + dname[index] = utils::strdup(name); dvector = (double **) memory->srealloc(dvector,ndvector*sizeof(double *), "atom:dvector"); memory->create(dvector[index],nmax,"atom:dvector"); diff --git a/src/atom_vec.cpp b/src/atom_vec.cpp index 4406ac5f23..7d7cfa4878 100644 --- a/src/atom_vec.cpp +++ b/src/atom_vec.cpp @@ -154,11 +154,8 @@ void AtomVec::store_args(int narg, char **arg) nargcopy = narg; if (nargcopy) argcopy = new char*[nargcopy]; else argcopy = nullptr; - for (int i = 0; i < nargcopy; i++) { - int n = strlen(arg[i]) + 1; - argcopy[i] = new char[n]; - strcpy(argcopy[i],arg[i]); - } + for (int i = 0; i < nargcopy; i++) + argcopy[i] = utils::strdup(arg[i]); } /* ---------------------------------------------------------------------- diff --git a/src/atom_vec_hybrid.cpp b/src/atom_vec_hybrid.cpp index 8679b7383d..6ddb72a1bf 100644 --- a/src/atom_vec_hybrid.cpp +++ b/src/atom_vec_hybrid.cpp @@ -109,8 +109,7 @@ void AtomVecHybrid::process_args(int narg, char **arg) if (strcmp(arg[iarg],keywords[i]) == 0) error->all(FLERR,"Atom style hybrid cannot use same atom style twice"); styles[nstyles] = atom->new_avec(arg[iarg],1,dummy); - keywords[nstyles] = new char[strlen(arg[iarg])+1]; - strcpy(keywords[nstyles],arg[iarg]); + keywords[nstyles] = utils::strdup(arg[iarg]); jarg = iarg + 1; while (jarg < narg && !known_style(arg[jarg])) jarg++; styles[nstyles]->process_args(jarg-iarg-1,&arg[iarg+1]); @@ -601,13 +600,10 @@ void AtomVecHybrid::build_styles() allstyles = new char*[nallstyles]; - int n; nallstyles = 0; #define ATOM_CLASS -#define AtomStyle(key,Class) \ - n = strlen(#key) + 1; \ - allstyles[nallstyles] = new char[n]; \ - strcpy(allstyles[nallstyles],#key); \ +#define AtomStyle(key,Class) \ + allstyles[nallstyles] = utils::strdup(#key); \ nallstyles++; #include "style_atom.h" // IWYU pragma: keep #undef AtomStyle diff --git a/src/body.cpp b/src/body.cpp index 35d6e53753..89bb2fc1d9 100644 --- a/src/body.cpp +++ b/src/body.cpp @@ -20,9 +20,7 @@ using namespace LAMMPS_NS; Body::Body(LAMMPS *lmp, int /*narg*/, char **arg) : Pointers(lmp) { - int n = strlen(arg[0]) + 1; - style = new char[n]; - strcpy(style,arg[0]); + style = utils::strdup(arg[0]); icp = nullptr; dcp = nullptr; } diff --git a/src/comm.cpp b/src/comm.cpp index 8e119744fc..6d3f72d9c0 100644 --- a/src/comm.cpp +++ b/src/comm.cpp @@ -149,16 +149,11 @@ void Comm::copy_arrays(Comm *oldcomm) memcpy(cutusermulti,oldcomm->cutusermulti,atom->ntypes+1); } - if (customfile) { - int n = strlen(oldcomm->customfile) + 1; - customfile = new char[n]; - strcpy(customfile,oldcomm->customfile); - } - if (outfile) { - int n = strlen(oldcomm->outfile) + 1; - outfile = new char[n]; - strcpy(outfile,oldcomm->outfile); - } + if (customfile) + customfile = utils::strdup(oldcomm->customfile); + + if (outfile) + outfile = utils::strdup(oldcomm->outfile); } /* ---------------------------------------------------------------------- @@ -391,9 +386,7 @@ void Comm::set_processors(int narg, char **arg) if (iarg+3 > narg) error->all(FLERR,"Illegal processors command"); gridflag = CUSTOM; delete [] customfile; - int n = strlen(arg[iarg+2]) + 1; - customfile = new char[n]; - strcpy(customfile,arg[iarg+2]); + customfile = utils::strdup(arg[iarg+2]); iarg += 1; } else error->all(FLERR,"Illegal processors command"); @@ -453,9 +446,7 @@ void Comm::set_processors(int narg, char **arg) } else if (strcmp(arg[iarg],"file") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal processors command"); delete [] outfile; - int n = strlen(arg[iarg+1]) + 1; - outfile = new char[n]; - strcpy(outfile,arg[iarg+1]); + outfile = utils::strdup(arg[iarg+1]); iarg += 2; } else error->all(FLERR,"Illegal processors command"); diff --git a/src/utils.cpp b/src/utils.cpp index d34e5794ab..66bc053542 100644 --- a/src/utils.cpp +++ b/src/utils.cpp @@ -554,9 +554,7 @@ int utils::expand_args(const char *file, int line, int narg, char **arg, earg = (char **) lmp->memory->srealloc(earg,maxarg*sizeof(char *),"input:earg"); } - n = strlen(arg[iarg]) + 1; - earg[newarg] = new char[n]; - strcpy(earg[newarg],arg[iarg]); + earg[newarg] = utils::strdup(arg[iarg]); newarg++; } } From f835d5e69e498f50839f150cc93e433380302a33 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 15 Mar 2021 20:50:26 -0400 Subject: [PATCH 185/249] refactor utils::expand_args() --- src/utils.cpp | 140 ++++++++++++++++++++++++-------------------------- 1 file changed, 68 insertions(+), 72 deletions(-) diff --git a/src/utils.cpp b/src/utils.cpp index 66bc053542..2cb57cba5b 100644 --- a/src/utils.cpp +++ b/src/utils.cpp @@ -443,16 +443,15 @@ template void utils::bounds<>(const char *, int, const std::string &, int utils::expand_args(const char *file, int line, int narg, char **arg, int mode, char **&earg, LAMMPS *lmp) { - int n,iarg,index,nlo,nhi,nmax,expandflag,icompute,ifix; - char *ptr1,*ptr2,*str; + int iarg; - ptr1 = nullptr; + char *ptr = nullptr; for (iarg = 0; iarg < narg; iarg++) { - ptr1 = strchr(arg[iarg],'*'); - if (ptr1) break; + ptr = strchr(arg[iarg],'*'); + if (ptr) break; } - if (!ptr1) { + if (!ptr) { earg = arg; return narg; } @@ -462,99 +461,96 @@ int utils::expand_args(const char *file, int line, int narg, char **arg, int maxarg = narg-iarg; earg = (char **) lmp->memory->smalloc(maxarg*sizeof(char *),"input:earg"); - int newarg = 0; + int newarg = 0, expandflag, nlo, nhi, nmax; + std::string id, wc, tail; + for (iarg = 0; iarg < narg; iarg++) { - expandflag = 0; + std::string word(arg[iarg]); - if (strncmp(arg[iarg],"c_",2) == 0 || - strncmp(arg[iarg],"f_",2) == 0) { + // only match compute/fix reference with a '*' wildcard + // number range in the first pair of square brackets - ptr1 = strchr(&arg[iarg][2],'['); - if (ptr1) { - ptr2 = strchr(ptr1,']'); - if (ptr2) { - *ptr2 = '\0'; - if (strchr(ptr1,'*')) { - if (arg[iarg][0] == 'c') { - *ptr1 = '\0'; - icompute = lmp->modify->find_compute(&arg[iarg][2]); - *ptr1 = '['; + if (strmatch(word,"^[cf]_\\w+\\[\\d*\\*\\d*\\]")) { - // check for global vector/array, peratom array, local array + // split off the compute/fix ID, the wildcard and trailing text + size_t first = word.find("["); + size_t second = word.find("]",first+1); + id = word.substr(2,first-2); + wc = word.substr(first+1,second-first-1); + tail = word.substr(second+1); - if (icompute >= 0) { - if (mode == 0 && lmp->modify->compute[icompute]->vector_flag) { - nmax = lmp->modify->compute[icompute]->size_vector; - expandflag = 1; - } else if (mode == 1 && lmp->modify->compute[icompute]->array_flag) { - nmax = lmp->modify->compute[icompute]->size_array_cols; - expandflag = 1; - } else if (lmp->modify->compute[icompute]->peratom_flag && - lmp->modify->compute[icompute]->size_peratom_cols) { - nmax = lmp->modify->compute[icompute]->size_peratom_cols; - expandflag = 1; - } else if (lmp->modify->compute[icompute]->local_flag && - lmp->modify->compute[icompute]->size_local_cols) { - nmax = lmp->modify->compute[icompute]->size_local_cols; - expandflag = 1; - } - } - } else if (arg[iarg][0] == 'f') { - *ptr1 = '\0'; - ifix = lmp->modify->find_fix(&arg[iarg][2]); - *ptr1 = '['; + if (word[0] == 'c') { + int icompute = lmp->modify->find_compute(id); - // check for global vector/array, peratom array, local array + // check for global vector/array, peratom array, local array - if (ifix >= 0) { - if (mode == 0 && lmp->modify->fix[ifix]->vector_flag) { - nmax = lmp->modify->fix[ifix]->size_vector; - expandflag = 1; - } else if (mode == 1 && lmp->modify->fix[ifix]->array_flag) { - nmax = lmp->modify->fix[ifix]->size_array_cols; - expandflag = 1; - } else if (lmp->modify->fix[ifix]->peratom_flag && - lmp->modify->fix[ifix]->size_peratom_cols) { - nmax = lmp->modify->fix[ifix]->size_peratom_cols; - expandflag = 1; - } else if (lmp->modify->fix[ifix]->local_flag && - lmp->modify->fix[ifix]->size_local_cols) { - nmax = lmp->modify->fix[ifix]->size_local_cols; - expandflag = 1; - } - } - } + if (icompute >= 0) { + Compute *compute = lmp->modify->compute[icompute]; + if (mode == 0 && compute->vector_flag) { + nmax = compute->size_vector; + expandflag = 1; + } else if (mode == 1 && compute->array_flag) { + nmax = compute->size_array_cols; + expandflag = 1; + } else if (compute->peratom_flag && compute->size_peratom_cols) { + nmax = compute->size_peratom_cols; + expandflag = 1; + } else if (compute->local_flag && compute->size_local_cols) { + nmax = compute->size_local_cols; + expandflag = 1; + } + } + } else if (word[0] == 'f') { + int ifix = lmp->modify->find_fix(id); + + // check for global vector/array, peratom array, local array + + if (ifix >= 0) { + Fix *fix = lmp->modify->fix[ifix]; + + if (mode == 0 && fix->vector_flag) { + nmax = fix->size_vector; + expandflag = 1; + } else if (mode == 1 && fix->array_flag) { + nmax = fix->size_array_cols; + expandflag = 1; + } else if (fix->peratom_flag && fix->size_peratom_cols) { + nmax = fix->size_peratom_cols; + expandflag = 1; + } else if (fix->local_flag && fix->size_local_cols) { + nmax = fix->size_local_cols; + expandflag = 1; } - *ptr2 = ']'; } } } if (expandflag) { - *ptr2 = '\0'; - bounds(file,line,ptr1+1,1,nmax,nlo,nhi,lmp->error); - *ptr2 = ']'; + + // expand wild card string to nlo/nhi numbers + utils::bounds(file,line,wc,1,nmax,nlo,nhi,lmp->error); + if (newarg+nhi-nlo+1 > maxarg) { maxarg += nhi-nlo+1; earg = (char **) lmp->memory->srealloc(earg,maxarg*sizeof(char *),"input:earg"); } - for (index = nlo; index <= nhi; index++) { - n = strlen(arg[iarg]) + 16; // 16 = space for large inserted integer - str = earg[newarg] = new char[n]; - strncpy(str,arg[iarg],ptr1+1-arg[iarg]); - sprintf(&str[ptr1+1-arg[iarg]],"%d",index); - strcat(str,ptr2); + + for (int index = nlo; index <= nhi; index++) { + // assemble and duplicate expanded string + earg[newarg] = utils::strdup(fmt::format("{}_{}[{}]{}",word[0], + id,index,tail)); newarg++; } } else { + // no expansion: duplicate original string if (newarg == maxarg) { maxarg++; earg = (char **) lmp->memory->srealloc(earg,maxarg*sizeof(char *),"input:earg"); } - earg[newarg] = utils::strdup(arg[iarg]); + earg[newarg] = utils::strdup(word); newarg++; } } From f2890e39ef05161588f44d7009d397000f5fecfc Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 15 Mar 2021 20:53:49 -0400 Subject: [PATCH 186/249] update to use new intel fortran compiler name Co-authored-by: Richard Berger --- doc/src/Build_basics.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/src/Build_basics.rst b/doc/src/Build_basics.rst index 3d0fa6f874..af6120630d 100644 --- a/doc/src/Build_basics.rst +++ b/doc/src/Build_basics.rst @@ -235,7 +235,7 @@ LAMMPS. # Building with Intel Compilers: cmake ../cmake -DCMAKE_C_COMPILER=icc -DCMAKE_CXX_COMPILER=icpc -DCMAKE_Fortran_COMPILER=ifort # Building with Intel oneAPI Compilers: - cmake ../cmake -DCMAKE_C_COMPILER=icx -DCMAKE_CXX_COMPILER=icpx -DCMAKE_Fortran_COMPILER=ifort + cmake ../cmake -DCMAKE_C_COMPILER=icx -DCMAKE_CXX_COMPILER=icpx -DCMAKE_Fortran_COMPILER=ifx # Building with LLVM/Clang Compilers: cmake ../cmake -DCMAKE_C_COMPILER=clang -DCMAKE_CXX_COMPILER=clang++ -DCMAKE_Fortran_COMPILER=flang # Building with PGI/Nvidia Compilers: From 154ae864696284638d09d6f982fec64d4fca00ca Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 15 Mar 2021 21:42:43 -0400 Subject: [PATCH 187/249] fix bug --- src/group.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/group.cpp b/src/group.cpp index 08b037f51a..3ed2f15281 100644 --- a/src/group.cpp +++ b/src/group.cpp @@ -312,7 +312,7 @@ void Group::assign(int narg, char **arg) ValueTokenizer values(arg[iarg],":"); start = values.next_tagint(); if (utils::strmatch(arg[iarg],"^\\d+$")) { - start = stop; + stop = start; } else if (utils::strmatch(arg[iarg],"^\\d+:\\d+$")) { stop = values.next_tagint(); } else if (utils::strmatch(arg[iarg],"^\\d+:\\d+:\\d+$")) { From 68b6296f90c4687c423958006aa7c5f679665239 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 15 Mar 2021 21:53:27 -0400 Subject: [PATCH 188/249] accept negative numbers for group definition by id --- src/group.cpp | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/src/group.cpp b/src/group.cpp index 3ed2f15281..844c1d92e5 100644 --- a/src/group.cpp +++ b/src/group.cpp @@ -311,11 +311,11 @@ void Group::assign(int narg, char **arg) try { ValueTokenizer values(arg[iarg],":"); start = values.next_tagint(); - if (utils::strmatch(arg[iarg],"^\\d+$")) { + if (utils::strmatch(arg[iarg],"^-?\\d+$")) { stop = start; - } else if (utils::strmatch(arg[iarg],"^\\d+:\\d+$")) { + } else if (utils::strmatch(arg[iarg],"^-?\\d+:-?\\d+$")) { stop = values.next_tagint(); - } else if (utils::strmatch(arg[iarg],"^\\d+:\\d+:\\d+$")) { + } else if (utils::strmatch(arg[iarg],"^-?\\d+:-?\\d+:\\d+$")) { stop = values.next_tagint(); delta = values.next_tagint(); } else throw TokenizerException("Syntax error",""); From c39d494ae4d0bbadede6dcb3f452070f70c59016 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 15 Mar 2021 22:58:19 -0400 Subject: [PATCH 189/249] update "magic" for restart files to have more information --- tools/magic | 26 ++++++++++++++++++++------ 1 file changed, 20 insertions(+), 6 deletions(-) diff --git a/tools/magic b/tools/magic index 33d5b17ab2..ae20fa1c39 100644 --- a/tools/magic +++ b/tools/magic @@ -1,16 +1,30 @@ # Add the contents of this file to either $HOME/.magic # or /etc/magic so that the file(1) command can recognize # your LAMMPS files and print some useful information. -# Last change: 2021-03-14 by akohlmey@gmail.com +# Last change: 2021-03-15 by akohlmey@gmail.com # Binary restart file for the LAMMPS MD code, https://lammps.sandia.gov -0 string LammpS\ RestartT LAMMPS binary restart file ->0x14 long x (rev %d), ->>0x20 string x Version %s, ->>>0x10 lelong 0x0001 Little Endian ->>>0x10 lelong 0x1000 Big Endian + +# written on a little endian machine +0 string LammpS\ RestartT LAMMPS binary restart file +>16 lelong 0x0001 +>>20 lelong x (rev %d), +>>>32 string x Version %s, +>>>>&41 string x Units %s, +>>>>>&5 lequad x Timestep %lld, +>>>>>>0x10 lelong 0x0001 Little Endian + +# written on a big endian machine +0 string LammpS\ RestartT LAMMPS binary restart file +>16 lelong 0x1000 Big Endian +>>20 belong x (rev %d), +>>>32 string x Version %s, +>>>>&41 string x Units %s, +>>>>>&5 bequad x Timestep %lld, +>>>>>>0x10 lelong 0x1000 Big Endian # Atom style binary dump file for the LAMMPS MD code, https://lammps.sandia.gov + # written on a little endian machine 0 lequad -8 >0x08 string DUMPATOM LAMMPS atom style binary dump From 3d67d1eee9dcdc58b38e243f7ffa0aca43b61147 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 16 Mar 2021 00:50:10 -0400 Subject: [PATCH 190/249] simplify --- src/variable.cpp | 8 ++------ src/write_coeff.cpp | 8 ++------ 2 files changed, 4 insertions(+), 12 deletions(-) diff --git a/src/variable.cpp b/src/variable.cpp index 79543f9a71..1af4a4728a 100644 --- a/src/variable.cpp +++ b/src/variable.cpp @@ -186,9 +186,7 @@ void Variable::set(int narg, char **arg) nlast = utils::inumeric(FLERR,arg[2],false,lmp); if (nlast <= 0) error->all(FLERR,"Illegal variable command"); if (narg == 4 && strcmp(arg[3],"pad") == 0) { - char digits[12]; - sprintf(digits,"%d",nlast); - pad[nvar] = strlen(digits); + pad[nvar] = fmt::format("{}",nlast).size(); } else pad[nvar] = 0; } else if (narg == 4 || (narg == 5 && strcmp(arg[4],"pad") == 0)) { nfirst = utils::inumeric(FLERR,arg[2],false,lmp); @@ -196,9 +194,7 @@ void Variable::set(int narg, char **arg) if (nfirst > nlast || nlast < 0) error->all(FLERR,"Illegal variable command"); if (narg == 5 && strcmp(arg[4],"pad") == 0) { - char digits[12]; - sprintf(digits,"%d",nlast); - pad[nvar] = strlen(digits); + pad[nvar] = fmt::format("{}",nlast).size(); } else pad[nvar] = 0; } else error->all(FLERR,"Illegal variable command"); num[nvar] = nlast; diff --git a/src/write_coeff.cpp b/src/write_coeff.cpp index 8f1f6140ed..485bc3b29b 100644 --- a/src/write_coeff.cpp +++ b/src/write_coeff.cpp @@ -43,11 +43,7 @@ void WriteCoeff::command(int narg, char **arg) if (narg != 1) error->all(FLERR,"Illegal write_coeff command"); - int n = strlen(arg[0]) + 5; - char *file = new char[n]; - - strcpy(file,"tmp."); - strcat(file,arg[0]); + char *file = utils::strdup(fmt::format("tmp.{}",arg[0])); // initialize relevant styles lmp->init(); @@ -114,7 +110,7 @@ void WriteCoeff::command(int narg, char **arg) const char *section = (const char *)""; fputs(str,two); // style utils::sfgets(FLERR,str,256,one,file,error); // coeff - n = strlen(str); + int n = strlen(str); strcpy(coeff,str); coeff[n-1] = '\0'; utils::sfgets(FLERR,str,256,one,file,error); From 2f8770971ce4cfe3c959c34da273f7307f26b66c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 16 Mar 2021 01:15:32 -0400 Subject: [PATCH 191/249] make use of utils::strdup() and simplify --- src/run.cpp | 4 +-- src/thermo.cpp | 67 ++++++++++++++++---------------------------------- src/update.cpp | 4 +-- 3 files changed, 23 insertions(+), 52 deletions(-) diff --git a/src/run.cpp b/src/run.cpp index 29e42fa6bf..fedf020d9d 100644 --- a/src/run.cpp +++ b/src/run.cpp @@ -145,9 +145,7 @@ void Run::command(int narg, char **arg) commands = new char*[ncommands]; ncommands = 0; for (int i = first; i <= last; i++) { - int n = strlen(arg[i]) + 1; - commands[ncommands] = new char[n]; - strcpy(commands[ncommands],arg[i]); + commands[ncommands] = utils::strdup(arg[i]); ncommands++; } } diff --git a/src/thermo.cpp b/src/thermo.cpp index 7e14fe37c0..eb4cc0f5ff 100644 --- a/src/thermo.cpp +++ b/src/thermo.cpp @@ -84,9 +84,7 @@ Thermo::Thermo(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp) { MPI_Comm_rank(world,&me); - int n = strlen(arg[0]) + 1; - style = new char[n]; - strcpy(style,arg[0]); + style = utils::strdup(arg[0]); // set thermo_modify defaults @@ -127,12 +125,12 @@ Thermo::Thermo(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp) int nvalues = utils::expand_args(FLERR,narg-1,&arg[1],0,earg,lmp); if (earg != &arg[1]) expand = 1; - line = new char[256+nvalues*64]; - line[0] = '\0'; + std::string concat; for (int iarg = 0; iarg < nvalues; iarg++) { - strcat(line,earg[iarg]); - strcat(line," "); + concat += earg[iarg]; + concat += " "; } + line = utils::strdup(concat); line[strlen(line)-1] = '\0'; // if wildcard expansion occurred, free earg memory from exapnd_args() @@ -456,9 +454,7 @@ void Thermo::modify_params(int narg, char **arg) if (iarg+2 > narg) error->all(FLERR,"Illegal thermo_modify command"); if (index_temp < 0) error->all(FLERR,"Thermo style does not use temp"); delete [] id_compute[index_temp]; - int n = strlen(arg[iarg+1]) + 1; - id_compute[index_temp] = new char[n]; - strcpy(id_compute[index_temp],arg[iarg+1]); + id_compute[index_temp] = utils::strdup(arg[iarg+1]); int icompute = modify->find_compute(arg[iarg+1]); if (icompute < 0) @@ -496,15 +492,11 @@ void Thermo::modify_params(int narg, char **arg) if (index_press_scalar >= 0) { delete [] id_compute[index_press_scalar]; - int n = strlen(arg[iarg+1]) + 1; - id_compute[index_press_scalar] = new char[n]; - strcpy(id_compute[index_press_scalar],arg[iarg+1]); + id_compute[index_press_scalar] = utils::strdup(arg[iarg+1]); } if (index_press_vector >= 0) { delete [] id_compute[index_press_vector]; - int n = strlen(arg[iarg+1]) + 1; - id_compute[index_press_vector] = new char[n]; - strcpy(id_compute[index_press_vector],arg[iarg+1]); + id_compute[index_press_vector] = utils::strdup(arg[iarg+1]); } int icompute = modify->find_compute(arg[iarg+1]); @@ -579,41 +571,32 @@ void Thermo::modify_params(int narg, char **arg) if (strcmp(arg[iarg+1],"line") == 0) { delete [] format_line_user; - int n = strlen(arg[iarg+2]) + 1; - format_line_user = new char[n]; - strcpy(format_line_user,arg[iarg+2]); + format_line_user = utils::strdup(arg[iarg+2]); } else if (strcmp(arg[iarg+1],"int") == 0) { if (format_int_user) delete [] format_int_user; - int n = strlen(arg[iarg+2]) + 1; - format_int_user = new char[n]; - strcpy(format_int_user,arg[iarg+2]); + format_int_user = utils::strdup(arg[iarg+2]); if (format_bigint_user) delete [] format_bigint_user; - n = strlen(format_int_user) + 8; - format_bigint_user = new char[n]; // replace "d" in format_int_user with bigint format specifier - // use of &str[1] removes leading '%' from BIGINT_FORMAT string char *ptr = strchr(format_int_user,'d'); if (ptr == nullptr) error->all(FLERR, "Thermo_modify int format does not contain d character"); - char str[8]; - sprintf(str,"%s",BIGINT_FORMAT); + *ptr = '\0'; - sprintf(format_bigint_user,"%s%s%s",format_int_user,&str[1],ptr+1); + std::string fnew = fmt::format("{}{}{}",format_int_user, + std::string(BIGINT_FORMAT).substr(1), + ptr+1); + format_bigint_user = utils::strdup(fnew); *ptr = 'd'; } else if (strcmp(arg[iarg+1],"float") == 0) { if (format_float_user) delete [] format_float_user; - int n = strlen(arg[iarg+2]) + 1; - format_float_user = new char[n]; - strcpy(format_float_user,arg[iarg+2]); + format_float_user = utils::strdup(arg[iarg+2]); } else { int i = utils::inumeric(FLERR,arg[iarg+1],false,lmp) - 1; if (i < 0 || i >= nfield_initial+1) error->all(FLERR,"Illegal thermo_modify command"); if (format_column_user[i]) delete [] format_column_user[i]; - int n = strlen(arg[iarg+2]) + 1; - format_column_user[i] = new char[n]; - strcpy(format_column_user[i],arg[iarg+2]); + format_column_user[i] = utils::strdup(arg[iarg+2]); } iarg += 3; @@ -985,10 +968,8 @@ void Thermo::parse_fields(char *str) void Thermo::addfield(const char *key, FnPtr func, int typeflag) { - int n = strlen(key) + 1; delete[] keyword[nfield]; - keyword[nfield] = new char[n]; - strcpy(keyword[nfield],key); + keyword[nfield] = utils::strdup(key); vfunc[nfield] = func; vtype[nfield] = typeflag; nfield++; @@ -1008,9 +989,7 @@ int Thermo::add_compute(const char *id, int which) which == compute_which[icompute]) break; if (icompute < ncompute) return icompute; - int n = strlen(id) + 1; - id_compute[ncompute] = new char[n]; - strcpy(id_compute[ncompute],id); + id_compute[ncompute] = utils::strdup(id); compute_which[ncompute] = which; ncompute++; return ncompute-1; @@ -1022,9 +1001,7 @@ int Thermo::add_compute(const char *id, int which) int Thermo::add_fix(const char *id) { - int n = strlen(id) + 1; - id_fix[nfix] = new char[n]; - strcpy(id_fix[nfix],id); + id_fix[nfix] = utils::strdup(id); nfix++; return nfix-1; } @@ -1035,9 +1012,7 @@ int Thermo::add_fix(const char *id) int Thermo::add_variable(const char *id) { - int n = strlen(id) + 1; - id_variable[nvariable] = new char[n]; - strcpy(id_variable[nvariable],id); + id_variable[nvariable] = utils::strdup(id); nvariable++; return nvariable-1; } diff --git a/src/update.cpp b/src/update.cpp index 7c4b6b888e..1f78e48bb3 100644 --- a/src/update.cpp +++ b/src/update.cpp @@ -301,9 +301,7 @@ void Update::set_units(const char *style) } else error->all(FLERR,"Illegal units command"); delete [] unit_style; - int n = strlen(style) + 1; - unit_style = new char[n]; - strcpy(unit_style,style); + unit_style = utils::strdup(style); // check if timestep was changed from default value if (!dt_default && (comm->me == 0)) { From 6f07564a926fe3780ec741afb7c7d93760f8b195 Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Tue, 16 Mar 2021 13:13:45 +0100 Subject: [PATCH 192/249] Create README --- python/examples/pylammps/elastic/README | 4 ++++ 1 file changed, 4 insertions(+) create mode 100644 python/examples/pylammps/elastic/README diff --git a/python/examples/pylammps/elastic/README b/python/examples/pylammps/elastic/README new file mode 100644 index 0000000000..8d1712cd10 --- /dev/null +++ b/python/examples/pylammps/elastic/README @@ -0,0 +1,4 @@ +conversion of lammps scripts to python code using PyLammps interface + +Example for elastic.py +python elastic.py Au.data EAM_Dynamo_Ackland_1987_Au__MO_754413982908_000 Au From a1d8e21b04d1b30d1c2957deed9f00ea32b093f6 Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Tue, 16 Mar 2021 13:14:20 +0100 Subject: [PATCH 193/249] Add files via upload --- python/examples/pylammps/elastic/Au.data | 515 ++++++++++++++++++++ python/examples/pylammps/elastic/elastic.py | 309 ++++++++++++ 2 files changed, 824 insertions(+) create mode 100644 python/examples/pylammps/elastic/Au.data create mode 100644 python/examples/pylammps/elastic/elastic.py diff --git a/python/examples/pylammps/elastic/Au.data b/python/examples/pylammps/elastic/Au.data new file mode 100644 index 0000000000..0e953f8f79 --- /dev/null +++ b/python/examples/pylammps/elastic/Au.data @@ -0,0 +1,515 @@ +#Generated by cif2cell 1.2.10 from COD reference: 9008463. : Wyckoff, R. 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18.352125000000001 14.273875000000000 8.156499999999998 +494 1 6.117375000000001 2.039125000000000 0.000000000000000 +495 1 14.273875000000004 14.273875000000000 8.156499999999998 +496 1 18.352125000000001 6.117374999999998 0.000000000000000 +497 1 2.039125000000000 18.352124999999997 16.312999999999995 +498 1 6.117375000000001 2.039125000000000 16.312999999999995 +499 1 6.117375000000001 2.039125000000000 12.234750000000002 +500 1 18.352125000000001 6.117374999999998 12.234750000000002 diff --git a/python/examples/pylammps/elastic/elastic.py b/python/examples/pylammps/elastic/elastic.py new file mode 100644 index 0000000000..81d3832480 --- /dev/null +++ b/python/examples/pylammps/elastic/elastic.py @@ -0,0 +1,309 @@ + +from argparse import ArgumentParser +from lammps import PyLammps + +def potential(lmp, args): + """ set up potential and minimization """ + ff_string = ' ' + ff_string = ff_string.join(args.elements) # merge all element string to one string + lmp.kim_interactions(ff_string) + + # Setup neighbor style + lmp.neighbor(1.0, "nsq") + lmp.neigh_modify("once no every 1 delay 0 check yes") + + # Setup minimization style + lmp.min_style(args.min_style) + lmp.min_modify("dmax ${dmax} line quadratic") + + # Setup output + lmp.thermo(1) + lmp.thermo_style("custom step temp pe press pxx pyy pzz pxy pxz pyz lx ly lz") + lmp.thermo_modify("norm no") + + return + +def displace(lmp, args, idir): + """computes the response to a small strain """ + + if idir == 1: + lmp.variable("len0 equal {}".format(lmp.variables["lx0"].value)) + elif idir == 2 or idir == 6: + lmp.variable("len0 equal {}".format(lmp.variables["ly0"].value)) + else: + lmp.variable("len0 equal {}".format(lmp.variables["lz0"].value)) + + # Reset box and simulation parameters + lmp.clear() + lmp.box("tilt large") + lmp.kim_init(args.kim_model, "metal", "unit_conversion_mode") + lmp.read_restart("restart.equil") + lmp.change_box("all triclinic") + potential(lmp, args) + + # Negative deformation + lmp.variable("delta equal -${up}*${len0}") + lmp.variable("deltaxy equal -${up}*xy") + lmp.variable("deltaxz equal -${up}*xz") + lmp.variable("deltayz equal -${up}*yz") + + if idir == 1: + lmp.change_box("all x delta 0 ${delta} xy delta ${deltaxy} xz delta ${deltaxz} remap units box") + elif idir == 2: + lmp.change_box("all y delta 0 ${delta} yz delta ${deltayz} remap units box") + elif idir == 3: + lmp.change_box("all z delta 0 ${delta} remap units box") + elif idir == 4: + lmp.change_box("all yz delta ${delta} remap units box") + elif idir == 5: + lmp.change_box("all xz delta ${delta} remap units box") + else: + lmp.change_box("all xy delta ${delta} remap units box") + + # Relax atoms positions + lmp.min_style(args.min_style) + lmp.minimize(args.minimize[0], args.minimize[1], int(args.minimize[2]), int(args.minimize[3])) + + # Obtain new stress tensor + lmp.variable("pxx1 equal {}".format(lmp.eval("pxx"))) + lmp.variable("pyy1 equal {}".format(lmp.eval("pyy"))) + lmp.variable("pzz1 equal {}".format(lmp.eval("pzz"))) + lmp.variable("pxy1 equal {}".format(lmp.eval("pxy"))) + lmp.variable("pxz1 equal {}".format(lmp.eval("pxz"))) + lmp.variable("pyz1 equal {}".format(lmp.eval("pyz"))) + + # Compute elastic constant from pressure tensor + c1neg = lmp.variables["d1"].value + c2neg = lmp.variables["d2"].value + c3neg = lmp.variables["d3"].value + c4neg = lmp.variables["d4"].value + c5neg = lmp.variables["d5"].value + c6neg = lmp.variables["d6"].value + + # Reset box and simulation parameters + lmp.clear() + lmp.box("tilt large") + lmp.kim_init(args.kim_model, "metal", "unit_conversion_mode") + lmp.read_restart("restart.equil") + lmp.change_box("all triclinic") + potential(lmp, args) + + # Positive deformation + lmp.variable("delta equal ${up}*${len0}") + lmp.variable("deltaxy equal ${up}*xy") + lmp.variable("deltaxz equal ${up}*xz") + lmp.variable("deltayz equal ${up}*yz") + + if idir == 1: + lmp.change_box("all x delta 0 ${delta} xy delta ${deltaxy} xz delta ${deltaxz} remap units box") + elif idir == 2: + lmp.change_box("all y delta 0 ${delta} yz delta ${deltayz} remap units box") + elif idir == 3: + lmp.change_box("all z delta 0 ${delta} remap units box") + elif idir == 4: + lmp.change_box("all yz delta ${delta} remap units box") + elif idir == 5: + lmp.change_box("all xz delta ${delta} remap units box") + else: + lmp.change_box("all xy delta ${delta} remap units box") + + # Relax atoms positions + lmp.min_style(args.min_style) + lmp.minimize(args.minimize[0], args.minimize[1], int(args.minimize[2]), int(args.minimize[3])) + + # Obtain new stress tensor + lmp.variable("pxx1 equal {}".format(lmp.eval("pxx"))) + lmp.variable("pyy1 equal {}".format(lmp.eval("pyy"))) + lmp.variable("pzz1 equal {}".format(lmp.eval("pzz"))) + lmp.variable("pxy1 equal {}".format(lmp.eval("pxy"))) + lmp.variable("pxz1 equal {}".format(lmp.eval("pxz"))) + lmp.variable("pyz1 equal {}".format(lmp.eval("pyz"))) + + # Compute elasic constant from pressure tensor + c1pos = lmp.variables["d1"].value + c2pos = lmp.variables["d2"].value + c3pos = lmp.variables["d3"].value + c4pos = lmp.variables["d4"].value + c5pos = lmp.variables["d5"].value + c6pos = lmp.variables["d6"].value + + # Combine posiive and negative + lmp.variable("C1{} equal {}".format(idir, 0.5*(c1neg+c1pos))) + lmp.variable("C2{} equal {}".format(idir, 0.5*(c2neg+c2pos))) + lmp.variable("C3{} equal {}".format(idir, 0.5*(c3neg+c3pos))) + lmp.variable("C4{} equal {}".format(idir, 0.5*(c4neg+c4pos))) + lmp.variable("C5{} equal {}".format(idir, 0.5*(c5neg+c5pos))) + lmp.variable("C6{} equal {}".format(idir, 0.5*(c6neg+c6pos))) + + return + +def elastic(): + """ Compute elastic constant tensor for a crystal + + In order to calculate the elastic constants correctly, care must be taken to specify + the correct units (units). It is also important to verify that the minimization of energy + w.r.t atom positions in the deformed cell is fully converged. + One indication of this is that the elastic constants are insensitive + to the choice of the variable ${up}. Another is to check + the final max and two-norm forces reported in the log file. If you know + that minimization is not required, you can set maxiter = 0.0 """ + + parser = ArgumentParser(description='A python script to compute elastic properties of bulk materials') + + parser.add_argument("input_data_file", help="The full path & name of the lammps data file.") + parser.add_argument("kim_model", help="the KIM ID of the interatomic model archived in OpenKIM") + parser.add_argument("elements", nargs='+', default=['Au'], help="a list of N chemical species, which defines a mapping between atom types in LAMMPS to the available species in the OpenKIM model") + parser.add_argument("--min_style", default="cg", help="which algorithm will be used for minimization from lammps") + parser.add_argument("--minimize", type=float, nargs=4, default=[1.0e-4, 1.0e-6, 100, 1000], help="minimization parameters") + parser.add_argument("--up", type=float, default=1.0e-6, help="the deformation magnitude (in strain units)") + args = parser.parse_args() + + L = PyLammps() + + L.units("metal") + + # Define the finite deformation size. + #Try several values to verify that results do not depend on it. + L.variable("up equal {}".format(args.up)) + + # Define the amount of random jiggle for atoms. It prevents atoms from staying on saddle points + atomjiggle = 1.0e-5 + + # metal units, elastic constants in GPa + cfac = 1.0e-4 + + # Define minimization parameters + L.variable("dmax equal 1.0e-2") + + L.boundary("p", "p", "p") # periodic boundary conditions in all three directions + L.box("tilt large") # to avoid termination if the final simulation box has a high tilt factor + + # use the OpenKIM model to set the energy interactions + L.kim_init(args.kim_model, "metal", "unit_conversion_mode") + + L.read_data(args.input_data_file) + + potential(L, args) + + # Need to set mass to something, just to satisfy LAMMPS + mass_dictionary = {'H': 1.00797, 'He': 4.00260, 'Li': 6.941, 'Be': 9.01218, 'B': 10.81, 'C': 12.011, 'N': 14.0067, 'O': 15.9994, 'F': 18.998403, 'Ne': 20.179, 'Na': 22.98977, 'Mg': 24.305, 'Al': 26.98154, 'Si': 28.0855, 'P': 30.97376, 'S': 32.06, 'Cl': 35.453, 'K': 39.0983, 'Ar': 39.948, 'Ca': 40.08, 'Sc': 44.9559, 'Ti': 47.90, 'V': 50.9415, 'Cr': 51.996, 'Mn': 54.9380, 'Fe': 55.847, 'Ni': 58.70, 'Co': 58.9332, 'Cu': 63.546, 'Zn': 65.38, 'Ga': 69.72, 'Ge': 72.59, 'As': 74.9216, 'Se': 78.96, 'Br': 79.904, 'Kr': 83.80, 'Rb': 85.4678, 'Sr': 87.62, 'Y': 88.9059, 'Zr': 91.22, 'Nb': 92.9064, 'Mo': 95.94, 'Tc': (98), 'Ru': 101.07, 'Rh': 102.9055, 'Pd': 106.4, 'Ag': 107.868, 'Cd': 112.41, 'In': 114.82, 'Sn': 118.69, 'Sb': 121.75, 'I': 126.9045, 'Te': 127.60, 'Xe': 131.30, 'Cs': 132.9054, 'Ba': 137.33, 'La': 138.9055, 'Ce': 140.12, 'Pr': 140.9077, 'Nd': 144.24, 'Pm': (145), 'Sm': 150.4, 'Eu': 151.96, 'Gd': 157.25, 'Tb': 158.9254, 'Dy': 162.50, 'Ho': 164.9304, 'Er': 167.26, 'Tm': 168.9342, 'Yb': 173.04, 'Lu': 174.967, 'Hf': 178.49, 'Ta': 180.9479, 'W': 183.85, 'Re': 186.207, 'Os': 190.2, 'Ir': 192.22, 'Pt': 195.09, 'Au': 196.9665, 'Hg': 200.59, 'Tl': 204.37, 'Pb': 207.2, 'Bi': 208.9804, 'Po': (209), 'At': (210), 'Rn': (222), 'Fr': (223), 'Ra': 226.0254, 'Ac': 227.0278, 'Pa': 231.0359, 'Th': 232.0381, 'Np': 237.0482, 'U': 238.029} + for itype in range(1, len(args.elements)+1): + L.mass(itype, mass_dictionary.get(args.elements[itype-1], 1.0e-20)) + + # Compute initial state at zero pressure + L.fix(3, "all", "box/relax", "aniso", 0.0) + L.min_style(args.min_style) + L.minimize(args.minimize[0], args.minimize[1], int(args.minimize[2]), int(args.minimize[3])) + + L.variable("lx0 equal {}".format(L.eval("lx"))) + L.variable("ly0 equal {}".format(L.eval("ly"))) + L.variable("lz0 equal {}".format(L.eval("lz"))) + + # These formulas define the derivatives w.r.t. strain components + L.variable("d1 equal -(v_pxx1-{})/(v_delta/v_len0)*{}".format(L.eval("pxx"), cfac)) + L.variable("d2 equal -(v_pyy1-{})/(v_delta/v_len0)*{}".format(L.eval("pyy"), cfac)) + L.variable("d3 equal -(v_pzz1-{})/(v_delta/v_len0)*{}".format(L.eval("pzz"), cfac)) + L.variable("d4 equal -(v_pyz1-{})/(v_delta/v_len0)*{}".format(L.eval("pyz"), cfac)) + L.variable("d5 equal -(v_pxz1-{})/(v_delta/v_len0)*{}".format(L.eval("pxz"), cfac)) + L.variable("d6 equal -(v_pxy1-{})/(v_delta/v_len0)*{}".format(L.eval("pxy"), cfac)) + + L.displace_atoms("all", "random", atomjiggle, atomjiggle, atomjiggle, 87287, "units box") + + # Write restart + L.unfix(3) + L.write_restart("restart.equil") + + for idir in range(1, 7): + displace(L, args, idir) + + postprocess_and_output(L) + return + +def postprocess_and_output(lmp): + """Compute the moduli and print everything to screen """ + + # Output final values + c11all = lmp.variables["C11"].value + c22all = lmp.variables["C22"].value + c33all = lmp.variables["C33"].value + + c12all = 0.5*(lmp.variables["C12"].value + lmp.variables["C21"].value) + c13all = 0.5*(lmp.variables["C13"].value + lmp.variables["C31"].value) + c23all = 0.5*(lmp.variables["C23"].value + lmp.variables["C32"].value) + + c44all = lmp.variables["C44"].value + c55all = lmp.variables["C55"].value + c66all = lmp.variables["C66"].value + + c14all = 0.5*(lmp.variables["C14"].value + lmp.variables["C41"].value) + c15all = 0.5*(lmp.variables["C15"].value + lmp.variables["C51"].value) + c16all = 0.5*(lmp.variables["C16"].value + lmp.variables["C61"].value) + + c24all = 0.5*(lmp.variables["C24"].value + lmp.variables["C42"].value) + c25all = 0.5*(lmp.variables["C25"].value + lmp.variables["C52"].value) + c26all = 0.5*(lmp.variables["C26"].value + lmp.variables["C62"].value) + + c34all = 0.5*(lmp.variables["C34"].value + lmp.variables["C43"].value) + c35all = 0.5*(lmp.variables["C35"].value + lmp.variables["C53"].value) + c36all = 0.5*(lmp.variables["C36"].value + lmp.variables["C63"].value) + + c45all = 0.5*(lmp.variables["C45"].value + lmp.variables["C54"].value) + c46all = 0.5*(lmp.variables["C46"].value + lmp.variables["C64"].value) + c56all = 0.5*(lmp.variables["C56"].value + lmp.variables["C65"].value) + + # Average moduli for cubic crystals + c11cubic = (c11all + c22all + c33all)/3.0 + c12cubic = (c12all + c13all + c23all)/3.0 + c44cubic = (c44all + c55all + c66all)/3.0 + + bulkmodulus = (c11cubic + 2*c12cubic)/3.0 + shearmodulus1 = c44cubic + shearmodulus2 = (c11cubic - c12cubic)/2.0 + poisson_ratio = 1.0/(1.0 + c11cubic/c12cubic) + + # print results to screen + print("=========================================") + print("Components of the Elastic Constant Tensor") + print("=========================================") + + print("Elastic Constant C11all = {} GPa".format(c11all)) + print("Elastic Constant C22all = {} GPa".format(c22all)) + print("Elastic Constant C33all = {} GPa".format(c33all)) + + print("Elastic Constant C12all = {} GPa".format(c12all)) + print("Elastic Constant C13all = {} GPa".format(c13all)) + print("Elastic Constant C23all = {} GPa".format(c23all)) + + print("Elastic Constant C44all = {} GPa".format(c44all)) + print("Elastic Constant C55all = {} GPa".format(c55all)) + print("Elastic Constant C66all = {} GPa".format(c66all)) + + print("Elastic Constant C14all = {} GPa".format(c14all)) + print("Elastic Constant C15all = {} GPa".format(c15all)) + print("Elastic Constant C16all = {} GPa".format(c16all)) + + print("Elastic Constant C24all = {} GPa".format(c24all)) + print("Elastic Constant C25all = {} GPa".format(c25all)) + print("Elastic Constant C26all = {} GPa".format(c26all)) + + print("Elastic Constant C34all = {} GPa".format(c34all)) + print("Elastic Constant C35all = {} GPa".format(c35all)) + print("Elastic Constant C36all = {} GPa".format(c36all)) + + print("Elastic Constant C45all = {} GPa".format(c45all)) + print("Elastic Constant C46all = {} GPa".format(c46all)) + print("Elastic Constant C56all = {} GPa".format(c56all)) + + print("=========================================") + print("Average properties for a cubic crystal") + print("=========================================") + + print("Bulk Modulus = {} GPa".format(bulkmodulus)) + print("Shear Modulus 1 = {} GPa".format(shearmodulus1)) + print("Shear Modulus 2 = {} GPa".format(shearmodulus2)) + print("Poisson Ratio = {}".format(poisson_ratio)) + + return + +if __name__ == "__main__": + elastic() From 5d5fc4a04d437416c2192a266c2746baab857544 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 16 Mar 2021 08:35:06 -0400 Subject: [PATCH 194/249] simplify by using utils::strdup() --- src/read_data.cpp | 10 ++-------- src/read_dump.cpp | 16 ++++------------ src/region.cpp | 25 ++++++------------------- src/region_intersect.cpp | 10 +++------- src/region_union.cpp | 10 +++------- src/text_file_reader.cpp | 5 +---- 6 files changed, 19 insertions(+), 57 deletions(-) diff --git a/src/read_data.cpp b/src/read_data.cpp index 4f7cf544a9..bc214fbb09 100644 --- a/src/read_data.cpp +++ b/src/read_data.cpp @@ -278,14 +278,8 @@ void ReadData::command(int narg, char **arg) if (fix_index[nfix] < 0) error->all(FLERR,"Fix ID for read_data does not exist"); if (strcmp(arg[iarg+2],"NULL") == 0) fix_header[nfix] = nullptr; - else { - int n = strlen(arg[iarg+2]) + 1; - fix_header[nfix] = new char[n]; - strcpy(fix_header[nfix],arg[iarg+2]); - } - int n = strlen(arg[iarg+3]) + 1; - fix_section[nfix] = new char[n]; - strcpy(fix_section[nfix],arg[iarg+3]); + else fix_header[nfix] = utils::strdup(arg[iarg+2]); + fix_section[nfix] = utils::strdup(arg[iarg+3]); nfix++; iarg += 4; diff --git a/src/read_dump.cpp b/src/read_dump.cpp index 925760da6a..0282e2d039 100644 --- a/src/read_dump.cpp +++ b/src/read_dump.cpp @@ -64,9 +64,7 @@ ReadDump::ReadDump(LAMMPS *lmp) : Pointers(lmp) fields = nullptr; buf = nullptr; - int n = strlen("native") + 1; - readerstyle = new char[n]; - strcpy(readerstyle,"native"); + readerstyle = utils::strdup("native"); nreader = 0; readers = nullptr; @@ -182,9 +180,7 @@ void ReadDump::store_files(int nstr, char **str) // either all or none of files must have '%' wild-card for (int i = 0; i < nfile; i++) { - int n = strlen(str[i]) + 1; - files[i] = new char[n]; - strcpy(files[i],str[i]); + files[i] = utils::strdup(str[i]); if (i == 0) { if (strchr(files[i],'%')) multiproc = 1; @@ -1258,9 +1254,7 @@ int ReadDump::fields_and_keywords(int narg, char **arg) for (i = 0; i < nfield; i++) if (type == fieldtype[i]) break; if (i == nfield) error->all(FLERR,"Illegal read_dump command"); - int n = strlen(arg[iarg+2]) + 1; - fieldlabel[i] = new char[n]; - strcpy(fieldlabel[i],arg[iarg+2]); + fieldlabel[i] = utils::strdup(arg[iarg+2]); iarg += 3; } else if (strcmp(arg[iarg],"scaled") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal read_dump command"); @@ -1277,9 +1271,7 @@ int ReadDump::fields_and_keywords(int narg, char **arg) } else if (strcmp(arg[iarg],"format") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal read_dump command"); delete [] readerstyle; - int n = strlen(arg[iarg+1]) + 1; - readerstyle = new char[n]; - strcpy(readerstyle,arg[iarg+1]); + readerstyle = utils::strdup(arg[iarg+1]); iarg += 2; break; } else error->all(FLERR,"Illegal read_dump command"); diff --git a/src/region.cpp b/src/region.cpp index 2fe2d88cef..c442463d4f 100644 --- a/src/region.cpp +++ b/src/region.cpp @@ -33,13 +33,8 @@ Region::Region(LAMMPS *lmp, int /*narg*/, char **arg) : id(nullptr), style(nullptr), contact(nullptr), list(nullptr), xstr(nullptr), ystr(nullptr), zstr(nullptr), tstr(nullptr) { - int n = strlen(arg[0]) + 1; - id = new char[n]; - strcpy(id,arg[0]); - - n = strlen(arg[1]) + 1; - style = new char[n]; - strcpy(style,arg[1]); + id = utils::strdup(arg[0]); + style = utils::strdup(arg[1]); varshape = 0; xstr = ystr = zstr = tstr = nullptr; @@ -338,23 +333,17 @@ void Region::options(int narg, char **arg) if (strcmp(arg[iarg+1],"NULL") != 0) { if (strstr(arg[iarg+1],"v_") != arg[iarg+1]) error->all(FLERR,"Illegal region command"); - int n = strlen(&arg[iarg+1][2]) + 1; - xstr = new char[n]; - strcpy(xstr,&arg[iarg+1][2]); + xstr = utils::strdup(&arg[iarg+1][2]); } if (strcmp(arg[iarg+2],"NULL") != 0) { if (strstr(arg[iarg+2],"v_") != arg[iarg+2]) error->all(FLERR,"Illegal region command"); - int n = strlen(&arg[iarg+2][2]) + 1; - ystr = new char[n]; - strcpy(ystr,&arg[iarg+2][2]); + ystr = utils::strdup(&arg[iarg+2][2]); } if (strcmp(arg[iarg+3],"NULL") != 0) { if (strstr(arg[iarg+3],"v_") != arg[iarg+3]) error->all(FLERR,"Illegal region command"); - int n = strlen(&arg[iarg+3][2]) + 1; - zstr = new char[n]; - strcpy(zstr,&arg[iarg+3][2]); + zstr = utils::strdup(&arg[iarg+3][2]); } moveflag = 1; iarg += 4; @@ -363,9 +352,7 @@ void Region::options(int narg, char **arg) if (iarg+8 > narg) error->all(FLERR,"Illegal region command"); if (strstr(arg[iarg+1],"v_") != arg[iarg+1]) error->all(FLERR,"Illegal region command"); - int n = strlen(&arg[iarg+1][2]) + 1; - tstr = new char[n]; - strcpy(tstr,&arg[iarg+1][2]); + tstr = utils::strdup(&arg[iarg+1][2]); point[0] = utils::numeric(FLERR,arg[iarg+2],false,lmp); point[1] = utils::numeric(FLERR,arg[iarg+3],false,lmp); point[2] = utils::numeric(FLERR,arg[iarg+4],false,lmp); diff --git a/src/region_intersect.cpp b/src/region_intersect.cpp index fb2b6239b1..ad67dd1fe5 100644 --- a/src/region_intersect.cpp +++ b/src/region_intersect.cpp @@ -39,12 +39,9 @@ RegIntersect::RegIntersect(LAMMPS *lmp, int narg, char **arg) : list = new int[n]; nregion = 0; - int m,iregion; for (int iarg = 0; iarg < n; iarg++) { - m = strlen(arg[iarg+3]) + 1; - idsub[nregion] = new char[m]; - strcpy(idsub[nregion],arg[iarg+3]); - iregion = domain->find_region(idsub[nregion]); + idsub[nregion] = utils::strdup(arg[iarg+3]); + int iregion = domain->find_region(idsub[nregion]); if (iregion == -1) error->all(FLERR,"Region intersect region ID does not exist"); list[nregion++] = iregion; @@ -123,9 +120,8 @@ void RegIntersect::init() // re-build list of sub-regions in case other regions were deleted // error if a sub-region was deleted - int iregion; for (int ilist = 0; ilist < nregion; ilist++) { - iregion = domain->find_region(idsub[ilist]); + int iregion = domain->find_region(idsub[ilist]); if (iregion == -1) error->all(FLERR,"Region union region ID does not exist"); list[ilist] = iregion; diff --git a/src/region_union.cpp b/src/region_union.cpp index c4d38413db..144bc4828c 100644 --- a/src/region_union.cpp +++ b/src/region_union.cpp @@ -40,12 +40,9 @@ RegUnion::RegUnion(LAMMPS *lmp, int narg, char **arg) : Region(lmp, narg, arg), list = new int[n]; nregion = 0; - int m,iregion; for (int iarg = 0; iarg < n; iarg++) { - m = strlen(arg[iarg+3]) + 1; - idsub[nregion] = new char[m]; - strcpy(idsub[nregion],arg[iarg+3]); - iregion = domain->find_region(idsub[nregion]); + idsub[nregion] = utils::strdup(arg[iarg+3]); + int iregion = domain->find_region(idsub[nregion]); if (iregion == -1) error->all(FLERR,"Region union region ID does not exist"); list[nregion++] = iregion; @@ -117,9 +114,8 @@ void RegUnion::init() // re-build list of sub-regions in case other regions were deleted // error if a sub-region was deleted - int iregion; for (int ilist = 0; ilist < nregion; ilist++) { - iregion = domain->find_region(idsub[ilist]); + int iregion = domain->find_region(idsub[ilist]); if (iregion == -1) error->all(FLERR,"Region union region ID does not exist"); list[ilist] = iregion; diff --git a/src/text_file_reader.cpp b/src/text_file_reader.cpp index 19f15d8522..af27bfb16d 100644 --- a/src/text_file_reader.cpp +++ b/src/text_file_reader.cpp @@ -96,10 +96,7 @@ char *TextFileReader::next_line(int nparams) { if (ignore_comments && (ptr = strchr(line, '#'))) *ptr = '\0'; nwords = utils::count_words(line); - - if (nwords > 0) { - n = strlen(line); - } + if (nwords > 0) n = strlen(line); while (nwords == 0 || nwords < nparams) { char *ptr = fgets(&line[n], MAXLINE - n, fp); From b7759b0cdbc24309ea4b4d9cf4449b7d973e4128 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 16 Mar 2021 09:15:49 -0400 Subject: [PATCH 195/249] use ValueTokenizer instead of sscanf() for safer parsing of custom processor grids --- src/procmap.cpp | 32 ++++++++++++++++++++++---------- 1 file changed, 22 insertions(+), 10 deletions(-) diff --git a/src/procmap.cpp b/src/procmap.cpp index b8e6e02ed5..87ab415e5e 100644 --- a/src/procmap.cpp +++ b/src/procmap.cpp @@ -22,6 +22,7 @@ #include "error.h" #include "math_extra.h" #include "memory.h" +#include "tokenizer.h" #include "universe.h" #include @@ -300,12 +301,16 @@ void ProcMap::custom_grid(char *cfile, int nprocs, } } - int n = strlen(line) + 1; - MPI_Bcast(&n,1,MPI_INT,0,world); - MPI_Bcast(line,n,MPI_CHAR,0,world); - - int rv = sscanf(line,"%d %d %d",&procgrid[0],&procgrid[1],&procgrid[2]); - if (rv != 3) error->all(FLERR,"Processors custom grid file is inconsistent"); + MPI_Bcast(line,MAXLINE,MPI_CHAR,0,world); + try { + ValueTokenizer procs(line); + procgrid[0] = procs.next_int(); + procgrid[1] = procs.next_int(); + procgrid[2] = procs.next_int(); + } catch (TokenizerException &e) { + error->all(FLERR,fmt::format("Processors custom grid file " + "is inconsistent: {}", e.what())); + } int flag = 0; if (procgrid[0]*procgrid[1]*procgrid[2] != nprocs) flag = 1; @@ -324,10 +329,17 @@ void ProcMap::custom_grid(char *cfile, int nprocs, for (int i = 0; i < nprocs; i++) { if (!fgets(line,MAXLINE,fp)) error->one(FLERR,"Unexpected end of custom file"); - rv = sscanf(line,"%d %d %d %d", - &cmap[i][0],&cmap[i][1],&cmap[i][2],&cmap[i][3]); - if (rv != 4) - error->one(FLERR,"Processors custom grid file is inconsistent"); + + try { + ValueTokenizer pmap(line); + cmap[i][0] = pmap.next_int(); + cmap[i][1] = pmap.next_int(); + cmap[i][2] = pmap.next_int(); + cmap[i][3] = pmap.next_int(); + } catch (TokenizerException &e) { + error->one(FLERR,fmt::format("Processors custom grid file is " + "inconsistent: {}", e.what())); + } } fclose(fp); } From 1ef1a7d865728676ee6ba85dc876d2b7234b86e1 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 16 Mar 2021 09:39:28 -0400 Subject: [PATCH 196/249] simplify using std::string --- src/library.cpp | 20 ++++---------------- 1 file changed, 4 insertions(+), 16 deletions(-) diff --git a/src/library.cpp b/src/library.cpp index 2a7bbf07b3..94f8dfa7a3 100644 --- a/src/library.cpp +++ b/src/library.cpp @@ -445,26 +445,14 @@ is passed to :cpp:func:`lammps_commands_string` for processing. void lammps_commands_list(void *handle, int ncmd, const char **cmds) { LAMMPS *lmp = (LAMMPS *) handle; - - int n = ncmd+1; - for (int i = 0; i < ncmd; i++) n += strlen(cmds[i]); - - char *str = (char *) lmp->memory->smalloc(n,"lib/commands/list:str"); - str[0] = '\0'; - n = 0; + std::string allcmds; for (int i = 0; i < ncmd; i++) { - strcpy(&str[n],cmds[i]); - n += strlen(cmds[i]); - if (str[n-1] != '\n') { - str[n] = '\n'; - str[n+1] = '\0'; - n++; - } + allcmds.append(cmds[i]); + if (allcmds.back() != '\n') allcmds.append(1,'\n'); } - lammps_commands_string(handle,str); - lmp->memory->sfree(str); + lammps_commands_string(handle,allcmds.c_str()); } /* ---------------------------------------------------------------------- */ From eb90fcecb12d51a716a1b389c4557d059e7a5321 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 16 Mar 2021 09:39:45 -0400 Subject: [PATCH 197/249] simplify using utils::strdup() --- src/modify.cpp | 8 ++------ src/output.cpp | 8 ++------ src/pair_coul_streitz.cpp | 4 +--- 3 files changed, 5 insertions(+), 15 deletions(-) diff --git a/src/modify.cpp b/src/modify.cpp index 0b6a6ca823..2c0fd434d6 100644 --- a/src/modify.cpp +++ b/src/modify.cpp @@ -995,18 +995,14 @@ void Modify::replace_fix(const char *replaceID, if (jfix >= 0) error->all(FLERR,"Replace_fix ID is already in use"); delete [] fix[ifix]->id; - int n = strlen(arg[0]) + 1; - fix[ifix]->id = new char[n]; - strcpy(fix[ifix]->id,arg[0]); + fix[ifix]->id = utils::strdup(arg[0]); int jgroup = group->find(arg[1]); if (jgroup == -1) error->all(FLERR,"Could not find replace_fix group ID"); fix[ifix]->igroup = jgroup; delete [] fix[ifix]->style; - n = strlen(arg[2]) + 1; - fix[ifix]->style = new char[n]; - strcpy(fix[ifix]->style,arg[2]); + fix[ifix]->style = utils::strdup(arg[2]); // invoke add_fix // it will find and overwrite the replaceID fix diff --git a/src/output.cpp b/src/output.cpp index 828796b873..988ef04409 100644 --- a/src/output.cpp +++ b/src/output.cpp @@ -766,12 +766,8 @@ void Output::create_restart(int narg, char **arg) delete [] restart2a; delete [] restart2b; restart_toggle = 0; - int n = strlen(arg[1]) + 3; - restart2a = new char[n]; - strcpy(restart2a,arg[1]); - n = strlen(arg[2]) + 1; - restart2b = new char[n]; - strcpy(restart2b,arg[2]); + restart2a = utils::strdup(arg[1]); + restart2b = utils::strdup(arg[2]); } // check for multiproc output and an MPI-IO filename diff --git a/src/pair_coul_streitz.cpp b/src/pair_coul_streitz.cpp index 0b6e6513a3..68790c0f03 100644 --- a/src/pair_coul_streitz.cpp +++ b/src/pair_coul_streitz.cpp @@ -164,9 +164,7 @@ void PairCoulStreitz::coeff(int narg, char **arg) if (strcmp(arg[i],elements[j]) == 0) break; map[i-2] = j; if (j == nelements) { - n = strlen(arg[i]) + 1; - elements[j] = new char[n]; - strcpy(elements[j],arg[i]); + elements[j] = utils::strdup(arg[i]); nelements++; } } From cf19197f79d6b7f4a9a37c9ef91f868c2e2fcd94 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 16 Mar 2021 10:03:22 -0400 Subject: [PATCH 198/249] revert change causing memory corruption. we need extra space in the allocated string buffer. --- src/thermo.cpp | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/src/thermo.cpp b/src/thermo.cpp index eb4cc0f5ff..01dd9e0750 100644 --- a/src/thermo.cpp +++ b/src/thermo.cpp @@ -125,12 +125,12 @@ Thermo::Thermo(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp) int nvalues = utils::expand_args(FLERR,narg-1,&arg[1],0,earg,lmp); if (earg != &arg[1]) expand = 1; - std::string concat; + line = new char[256+nvalues*64]; + line[0] = '\0'; for (int iarg = 0; iarg < nvalues; iarg++) { - concat += earg[iarg]; - concat += " "; + strcat(line,earg[iarg]); + strcat(line," "); } - line = utils::strdup(concat); line[strlen(line)-1] = '\0'; // if wildcard expansion occurred, free earg memory from exapnd_args() From b4633bc2b2271dd890c6c55568c638aefcc1b0de Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Tue, 16 Mar 2021 11:33:56 -0400 Subject: [PATCH 199/249] Update PyLammps examples README --- python/examples/pylammps/README | 28 ---------- python/examples/pylammps/README.md | 89 ++++++++++++++++++++++++++++++ 2 files changed, 89 insertions(+), 28 deletions(-) delete mode 100644 python/examples/pylammps/README create mode 100644 python/examples/pylammps/README.md diff --git a/python/examples/pylammps/README b/python/examples/pylammps/README deleted file mode 100644 index ac69622287..0000000000 --- a/python/examples/pylammps/README +++ /dev/null @@ -1,28 +0,0 @@ -# Compile LAMMPS as shared library - -git clone https://github.com/lammps/lammps.git -cd lammps/src -python Make.py -m mpi -png -s ffmpeg exceptions -a file - -make -j 4 mode=shlib auto -cd ../.. - -# Install Python package - -virtualenv testing -source testing/bin/activate - -(testing) cd lammps/python -(testing) python install.py -(testing) pip install jupyter matplotlib mpi4py - -(testing) cd ../../examples - -# Launch jupter and work inside browser - -(testing) jupyter notebook - -# Use Ctrl+c to stop jupyter - -# finally exit the virtualenv -(testing) deactivate diff --git a/python/examples/pylammps/README.md b/python/examples/pylammps/README.md new file mode 100644 index 0000000000..fb0eafad14 --- /dev/null +++ b/python/examples/pylammps/README.md @@ -0,0 +1,89 @@ +# PyLammps and Jupyter Notebooks + +This folder contains examples showcasing the usage of the PyLammps Python +interface and Jupyter notebooks. To use this you will need LAMMPS compiled as +a shared library and the LAMMPS Python package installed. + +An extensive guide on how to achieve this is documented in the [LAMMPS manual](https://lammps.sandia.gov/doc/Python_install.html). There is also a [PyLammps tutorial](https://lammps.sandia.gov/doc/Howto_pylammps.html). + +The following will show one way of creating a Python virtual environment +which has both LAMMPS and its Python package installed: + +1. Clone the LAMMPS source code + + ```shell + $ git clone https://github.com/lammps/lammps.git + $ cd lammps + ``` + +2. Create a build folder + + ```shell + $ mkdir build + $ cd build + ``` + +3. Create a virtual environment for Python + + ```shell + $ python3 -m venv myenv + ``` + +4. Extend `LD_LIBRARY_PATH` (Unix/Linux) or `DYLD_LIBRARY_PATH` (MacOS) + + On Unix/Linux: + ```shell + $ echo 'export LD_LIBRARY_PATH=$VIRTUAL_ENV/lib:$LD_LIBRARY_PATH' >> myenv/bin/activate + ``` + + On MacOS: + ```shell + echo 'export DYLD_LIBRARY_PATH=$VIRTUAL_ENV/lib:$DYLD_LIBRARY_PATH' >> myenv/bin/activate + ``` + +5. Activate the virtual environment + + ```shell + $ source myenv/bin/activate + (myenv)$ + ``` + +6. Configure LAMMPS compilation (CMake) + + ```shell + (myenv)$ cmake -C ../cmake/presets/minimal.cmake \ + -D BUILD_SHARED_LIBS=on \ + -D LAMMPS_EXCEPTIONS=on -D PKG_PYTHON=on \ + -D CMAKE_INSTALL_PREFIX=$VIRTUAL_ENV \ + ../cmake + ``` + +7. Compile LAMMPS + + ```shell + (myenv)$ cmake --build . + ``` + +8. Install LAMMPS and Python package into virtual environment + + ```shell + (myenv)$ cmake --install . + ``` + +9. Install other Python packages into virtual environment + + ```shell + (myenv)$ pip install jupyter matplotlib mpi4py + ``` + +10. Navigate to pylammps examples folder + + ```shell + (myenv)$ cd ../python/examples/pylammmps + ``` + +11. Launch Jupyter and work inside browser + + ```shell + (myenv)$ jupyter notebook + ``` From d1b4af60a35b4489b9f182f3e3728073b15b2c3a Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 16 Mar 2021 11:58:47 -0400 Subject: [PATCH 200/249] disable GPU binning via CUDPP by default and describe why --- cmake/Modules/Packages/GPU.cmake | 2 +- doc/src/Build_extras.rst | 13 +++++++------ lib/gpu/Makefile.cuda | 3 ++- lib/gpu/Makefile.linux | 3 ++- lib/gpu/Makefile.linux_multi | 3 ++- lib/gpu/Makefile.serial | 3 ++- lib/gpu/Makefile.turing | 1 + 7 files changed, 17 insertions(+), 11 deletions(-) diff --git a/cmake/Modules/Packages/GPU.cmake b/cmake/Modules/Packages/GPU.cmake index 043d41e0ef..9aa917144b 100644 --- a/cmake/Modules/Packages/GPU.cmake +++ b/cmake/Modules/Packages/GPU.cmake @@ -35,7 +35,7 @@ if(GPU_API STREQUAL "CUDA") if(NOT BIN2C) message(FATAL_ERROR "Could not find bin2c, use -DBIN2C=/path/to/bin2c to help cmake finding it.") endif() - option(CUDPP_OPT "Enable CUDPP_OPT" ON) + option(CUDPP_OPT "Enable GPU binning via CUDAPP (should be off for modern GPUs)" OFF) option(CUDA_MPS_SUPPORT "Enable tweaks to support CUDA Multi-process service (MPS)" OFF) if(CUDA_MPS_SUPPORT) if(CUDPP_OPT) diff --git a/doc/src/Build_extras.rst b/doc/src/Build_extras.rst index 9180933007..2081dc4bcd 100644 --- a/doc/src/Build_extras.rst +++ b/doc/src/Build_extras.rst @@ -128,9 +128,9 @@ CMake build # default is 'gfx906' for HIP_PLATFORM=hcc and 'sm_50' for HIP_PLATFORM=nvcc -D HIP_USE_DEVICE_SORT=value # enables GPU sorting # value = yes (default) or no - -D CUDPP_OPT=value # optimization setting for GPU_API=cuda - # enables CUDA Performance Primitives Optimizations, must be "no" for CUDA_MPS_SUPPORT=yes - # value = yes (default) or no + -D CUDPP_OPT=value # use GPU binning on with CUDA (should be off for modern GPUs) + # enables CUDA Performance Primitives, must be "no" for CUDA_MPS_SUPPORT=yes + # value = yes or no (default) -D CUDA_MPS_SUPPORT=value # enables some tweaks required to run with active nvidia-cuda-mps daemon # value = yes or no (default) -D USE_STATIC_OPENCL_LOADER=value # downloads/includes OpenCL ICD loader library, no local OpenCL headers/libs needed @@ -230,11 +230,12 @@ GPU architectures as supported by the CUDA toolkit in use. This is done through using the "--gencode " flag, which can be used multiple times and thus support all GPU architectures supported by your CUDA compiler. -To include CUDA performance primitives set the Makefile variable -``CUDPP_OPT = -DUSE_CUDPP -Icudpp_mini``. +To enable GPU binning via CUDA performance primitives set the Makefile variable +``CUDPP_OPT = -DUSE_CUDPP -Icudpp_mini``. This should **not** be used with +most modern GPUs. To support the CUDA multiprocessor server you can set the define -``-DCUDA_PROXY``. Please note that in this case you should **not** use +``-DCUDA_PROXY``. Please note that in this case you must **not** use the CUDA performance primitives and thus set the variable ``CUDPP_OPT`` to empty. diff --git a/lib/gpu/Makefile.cuda b/lib/gpu/Makefile.cuda index e03b59979a..7020f18cf3 100644 --- a/lib/gpu/Makefile.cuda +++ b/lib/gpu/Makefile.cuda @@ -29,7 +29,8 @@ LIB_DIR = ./ AR = ar BSH = /bin/sh -CUDPP_OPT = -DUSE_CUDPP -Icudpp_mini +# GPU binning not recommended for modern GPUs +CUDPP_OPT = # -DUSE_CUDPP -Icudpp_mini CUDA_MPS = # device code compiler and settings diff --git a/lib/gpu/Makefile.linux b/lib/gpu/Makefile.linux index 5fff81072b..0b3084cbe9 100644 --- a/lib/gpu/Makefile.linux +++ b/lib/gpu/Makefile.linux @@ -70,7 +70,8 @@ LIB_DIR = ./ AR = ar BSH = /bin/sh -CUDPP_OPT = -DUSE_CUDPP -Icudpp_mini +# GPU binning not recommended with modern GPUs +CUDPP_OPT = #-DUSE_CUDPP -Icudpp_mini include Nvidia.makefile diff --git a/lib/gpu/Makefile.linux_multi b/lib/gpu/Makefile.linux_multi index aa7d92572d..05b869879e 100644 --- a/lib/gpu/Makefile.linux_multi +++ b/lib/gpu/Makefile.linux_multi @@ -77,7 +77,8 @@ LIB_DIR = ./ AR = ar BSH = /bin/sh -CUDPP_OPT = -DUSE_CUDPP -Icudpp_mini +# GPU binning not recommended with modern GPUs +CUDPP_OPT = #-DUSE_CUDPP -Icudpp_mini include Nvidia.makefile_multi diff --git a/lib/gpu/Makefile.serial b/lib/gpu/Makefile.serial index 82d10deea2..d24b03f8d6 100644 --- a/lib/gpu/Makefile.serial +++ b/lib/gpu/Makefile.serial @@ -66,7 +66,8 @@ LIB_DIR = ./ AR = ar BSH = /bin/sh -CUDPP_OPT = -DUSE_CUDPP -Icudpp_mini +# GPU binning not recommended for most modern GPUs +CUDPP_OPT = #-DUSE_CUDPP -Icudpp_mini include Nvidia.makefile diff --git a/lib/gpu/Makefile.turing b/lib/gpu/Makefile.turing index abc9657219..390de9c558 100644 --- a/lib/gpu/Makefile.turing +++ b/lib/gpu/Makefile.turing @@ -16,6 +16,7 @@ LIB_DIR = . AR = ar BSH = /bin/sh +# GPU binning not recommended with most modern GPUs CUDPP_OPT = #-DUSE_CUDPP -Icudpp_mini include Nvidia.makefile From ac32d907c09ead3114e59d6ad0621d345f812fb6 Mon Sep 17 00:00:00 2001 From: Daniel Arndt Date: Tue, 16 Mar 2021 17:09:37 +0000 Subject: [PATCH 201/249] Avoid intrinsics KOKKOS/npair_kokkos --- src/KOKKOS/npair_kokkos.cpp | 38 ++++++++++++++++++------------------- src/KOKKOS/npair_kokkos.h | 29 +++++++++++++++++++--------- 2 files changed, 38 insertions(+), 29 deletions(-) diff --git a/src/KOKKOS/npair_kokkos.cpp b/src/KOKKOS/npair_kokkos.cpp index 20e819deaf..316f99147e 100644 --- a/src/KOKKOS/npair_kokkos.cpp +++ b/src/KOKKOS/npair_kokkos.cpp @@ -545,14 +545,13 @@ __device__ __forceinline__ int __syncthreads_count(int predicate) { #ifdef LMP_KOKKOS_GPU template template -__device__ inline -void NeighborKokkosExecute::build_ItemCuda(typename Kokkos::TeamPolicy::member_type dev) const -{ -#ifdef KOKKOS_ENABLE_HIP - HIP_DYNAMIC_SHARED(X_FLOAT, sharedmem); -#else - extern __shared__ X_FLOAT sharedmem[]; +#if defined(KOKKOS_ENABLE_CUDA) || defined(KOKKOS_ENABLE_HIP) +__device__ #endif +inline +void NeighborKokkosExecute::build_ItemGPU(typename Kokkos::TeamPolicy::member_type dev, size_t sharedsize) const +{ + auto* sharedmem = static_cast(dev.team_shmem().get_shmem(sharedsize)); /* loop over atoms in i's bin, */ const int atoms_per_bin = c_bins.extent(1); @@ -657,7 +656,7 @@ void NeighborKokkosExecute::build_ItemCuda(typename Kokkos::TeamPoli } } - __syncthreads(); + dev.team_barrier(); const typename ArrayTypes::t_int_1d_const_um stencil = d_stencil; @@ -678,7 +677,7 @@ void NeighborKokkosExecute::build_ItemCuda(typename Kokkos::TeamPoli other_id[MY_II] = j; - __syncthreads(); + dev.team_barrier(); if (i >= 0 && i < nlocal) { #pragma unroll 8 @@ -735,7 +734,7 @@ void NeighborKokkosExecute::build_ItemCuda(typename Kokkos::TeamPoli } } - __syncthreads(); + dev.team_barrier(); } if (i >= 0 && i < nlocal) { @@ -988,14 +987,13 @@ void NeighborKokkosExecute:: #ifdef LMP_KOKKOS_GPU template template -__device__ inline -void NeighborKokkosExecute::build_ItemSizeCuda(typename Kokkos::TeamPolicy::member_type dev) const -{ -#ifdef KOKKOS_ENABLE_HIP - HIP_DYNAMIC_SHARED(X_FLOAT, sharedmem); -#else - extern __shared__ X_FLOAT sharedmem[]; +#if defined(KOKKOS_ENABLE_CUDA) || defined(KOKKOS_ENABLE_HIP) +__device__ #endif +inline +void NeighborKokkosExecute::build_ItemSizeGPU(typename Kokkos::TeamPolicy::member_type dev, size_t sharedsize) const +{ + auto* sharedmem = static_cast(dev.team_shmem().get_shmem(sharedsize)); /* loop over atoms in i's bin, */ const int atoms_per_bin = c_bins.extent(1); @@ -1086,7 +1084,7 @@ void NeighborKokkosExecute::build_ItemSizeCuda(typename Kokkos::Team } } } - __syncthreads(); + dev.team_barrier(); const typename ArrayTypes::t_int_1d_const_um stencil = d_stencil; @@ -1108,7 +1106,7 @@ void NeighborKokkosExecute::build_ItemSizeCuda(typename Kokkos::Team other_id[MY_II] = j; - __syncthreads(); + dev.team_barrier(); if (i >= 0 && i < nlocal) { #pragma unroll 8 @@ -1147,7 +1145,7 @@ void NeighborKokkosExecute::build_ItemSizeCuda(typename Kokkos::Team } } } - __syncthreads(); + dev.team_barrier(); } if (i >= 0 && i < nlocal) { diff --git a/src/KOKKOS/npair_kokkos.h b/src/KOKKOS/npair_kokkos.h index be50fd6275..475810dace 100644 --- a/src/KOKKOS/npair_kokkos.h +++ b/src/KOKKOS/npair_kokkos.h @@ -312,12 +312,18 @@ class NeighborKokkosExecute #ifdef LMP_KOKKOS_GPU template - __device__ inline - void build_ItemCuda(typename Kokkos::TeamPolicy::member_type dev) const; +#if defined(KOKKOS_ENABLE_CUDA) || defined(KOKKOS_ENABLE_HIP) + __device__ +#endif + inline + void build_ItemGPU(typename Kokkos::TeamPolicy::member_type dev, size_t sharedsize) const; template - __device__ inline - void build_ItemSizeCuda(typename Kokkos::TeamPolicy::member_type dev) const; +#if defined(KOKKOS_ENABLE_CUDA) || defined(KOKKOS_ENABLE_HIP) + __device__ +#endif + inline + void build_ItemSizeGPU(typename Kokkos::TeamPolicy::member_type dev, size_t sharedsize) const; #endif KOKKOS_INLINE_FUNCTION @@ -388,10 +394,12 @@ struct NPairKokkosBuildFunctor { c.template build_Item(i); } #ifdef LMP_KOKKOS_GPU - __device__ inline - +#if defined(KOKKOS_ENABLE_CUDA) || defined(KOKKOS_ENABLE_HIP) + __device__ +#endif + inline void operator() (typename Kokkos::TeamPolicy::member_type dev) const { - c.template build_ItemCuda(dev); + c.template build_ItemGPU(dev, sharedsize); } size_t team_shmem_size(const int team_size) const { (void) team_size; return sharedsize; } #endif @@ -446,9 +454,12 @@ struct NPairKokkosBuildFunctorSize { } #ifdef LMP_KOKKOS_GPU - __device__ inline + #if defined(KOKKOS_ENABLE_CUDA) || defined(KOKKOS_ENABLE_HIP) + __device__ +#endif + inline void operator() (typename Kokkos::TeamPolicy::member_type dev) const { - c.template build_ItemSizeCuda(dev); + c.template build_ItemSizeGPU(dev, sharedsize); } size_t team_shmem_size(const int team_size) const { (void) team_size; return sharedsize; } #endif From 3304dfcbfe020cd21b6525fde8319e26c3f5b3a1 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 16 Mar 2021 13:31:56 -0400 Subject: [PATCH 202/249] don't output null pointers as strings with fmtlib in variable info list --- src/info.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/info.cpp b/src/info.cpp index 27ed8c1c5b..fadf87292a 100644 --- a/src/info.cpp +++ b/src/info.cpp @@ -655,7 +655,7 @@ void Info::command(int narg, char **arg) if ((style[i] != LOOP) && (style[i] != ULOOP)) ndata = input->variable->num[i]; for (int j=0; j < ndata; ++j) - fmt::print(out," {}",data[i][j]); + if (data[i][j]) fmt::print(out," {}",data[i][j]); fputs("\n",out); } } From 1fae21622a6abcf3a7f356e1628014d7e88d7ac4 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 16 Mar 2021 13:37:15 -0400 Subject: [PATCH 203/249] remove trailing whitespace --- src/KOKKOS/npair_kokkos.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/KOKKOS/npair_kokkos.cpp b/src/KOKKOS/npair_kokkos.cpp index 316f99147e..9b5c571b78 100644 --- a/src/KOKKOS/npair_kokkos.cpp +++ b/src/KOKKOS/npair_kokkos.cpp @@ -546,7 +546,7 @@ __device__ __forceinline__ int __syncthreads_count(int predicate) { #ifdef LMP_KOKKOS_GPU template template #if defined(KOKKOS_ENABLE_CUDA) || defined(KOKKOS_ENABLE_HIP) -__device__ +__device__ #endif inline void NeighborKokkosExecute::build_ItemGPU(typename Kokkos::TeamPolicy::member_type dev, size_t sharedsize) const @@ -988,7 +988,7 @@ void NeighborKokkosExecute:: #ifdef LMP_KOKKOS_GPU template template #if defined(KOKKOS_ENABLE_CUDA) || defined(KOKKOS_ENABLE_HIP) -__device__ +__device__ #endif inline void NeighborKokkosExecute::build_ItemSizeGPU(typename Kokkos::TeamPolicy::member_type dev, size_t sharedsize) const From e81fe91c2b318e704e335f5f97dfe371cb96d0e8 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 16 Mar 2021 13:31:56 -0400 Subject: [PATCH 204/249] don't output null pointers as strings with fmtlib in variable info list --- src/info.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/info.cpp b/src/info.cpp index f1dc96645b..cf56f3c1d4 100644 --- a/src/info.cpp +++ b/src/info.cpp @@ -655,7 +655,7 @@ void Info::command(int narg, char **arg) if ((style[i] != LOOP) && (style[i] != ULOOP)) ndata = input->variable->num[i]; for (int j=0; j < ndata; ++j) - fmt::print(out," {}",data[i][j]); + if (data[i][j]) fmt::print(out," {}",data[i][j]); fputs("\n",out); } } From dc435d8188d7082744b362c2655a42a51cacf87c Mon Sep 17 00:00:00 2001 From: Daniel Arndt Date: Tue, 16 Mar 2021 17:09:37 +0000 Subject: [PATCH 205/249] Improve indentation --- src/KOKKOS/npair_kokkos.cpp | 6 ++++-- src/KOKKOS/npair_kokkos.h | 8 +++++--- 2 files changed, 9 insertions(+), 5 deletions(-) diff --git a/src/KOKKOS/npair_kokkos.cpp b/src/KOKKOS/npair_kokkos.cpp index 9b5c571b78..f35b464cf4 100644 --- a/src/KOKKOS/npair_kokkos.cpp +++ b/src/KOKKOS/npair_kokkos.cpp @@ -549,7 +549,8 @@ template template __device__ #endif inline -void NeighborKokkosExecute::build_ItemGPU(typename Kokkos::TeamPolicy::member_type dev, size_t sharedsize) const +void NeighborKokkosExecute::build_ItemGPU(typename Kokkos::TeamPolicy::member_type dev, + size_t sharedsize) const { auto* sharedmem = static_cast(dev.team_shmem().get_shmem(sharedsize)); /* loop over atoms in i's bin, @@ -991,7 +992,8 @@ template template __device__ #endif inline -void NeighborKokkosExecute::build_ItemSizeGPU(typename Kokkos::TeamPolicy::member_type dev, size_t sharedsize) const +void NeighborKokkosExecute::build_ItemSizeGPU(typename Kokkos::TeamPolicy::member_type dev, + size_t sharedsize) const { auto* sharedmem = static_cast(dev.team_shmem().get_shmem(sharedsize)); /* loop over atoms in i's bin, diff --git a/src/KOKKOS/npair_kokkos.h b/src/KOKKOS/npair_kokkos.h index 475810dace..c1abc15b3b 100644 --- a/src/KOKKOS/npair_kokkos.h +++ b/src/KOKKOS/npair_kokkos.h @@ -316,14 +316,16 @@ class NeighborKokkosExecute __device__ #endif inline - void build_ItemGPU(typename Kokkos::TeamPolicy::member_type dev, size_t sharedsize) const; + void build_ItemGPU(typename Kokkos::TeamPolicy::member_type dev, + size_t sharedsize) const; template #if defined(KOKKOS_ENABLE_CUDA) || defined(KOKKOS_ENABLE_HIP) __device__ #endif inline - void build_ItemSizeGPU(typename Kokkos::TeamPolicy::member_type dev, size_t sharedsize) const; + void build_ItemSizeGPU(typename Kokkos::TeamPolicy::member_type dev, + size_t sharedsize) const; #endif KOKKOS_INLINE_FUNCTION @@ -397,7 +399,7 @@ struct NPairKokkosBuildFunctor { #if defined(KOKKOS_ENABLE_CUDA) || defined(KOKKOS_ENABLE_HIP) __device__ #endif - inline + inline void operator() (typename Kokkos::TeamPolicy::member_type dev) const { c.template build_ItemGPU(dev, sharedsize); } From a8597de4beb4a06172000c6d0281fe4cd124096a Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Tue, 16 Mar 2021 14:04:24 -0400 Subject: [PATCH 206/249] Add __dir__() to variable_set --- python/lammps/pylammps.py | 3 +++ 1 file changed, 3 insertions(+) diff --git a/python/lammps/pylammps.py b/python/lammps/pylammps.py index 4bba9f5e94..284dc72faa 100644 --- a/python/lammps/pylammps.py +++ b/python/lammps/pylammps.py @@ -298,6 +298,9 @@ class variable_set: def __str__(self): return "{}({})".format(self._name, ','.join(["{}={}".format(k, self.__dict__[k]) for k in self.__dict__.keys() if not k.startswith('_')])) + def __dir__(self): + return [k for k in self.__dict__.keys() if not k.startswith('_')] + def __repr__(self): return self.__str__() From 644b61cd1fa8f1f4b69e02570271df6d38522e26 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Tue, 16 Mar 2021 14:21:19 -0400 Subject: [PATCH 207/249] Add __dir__() to Atom class --- python/lammps/pylammps.py | 3 +++ 1 file changed, 3 insertions(+) diff --git a/python/lammps/pylammps.py b/python/lammps/pylammps.py index 284dc72faa..d3af62a588 100644 --- a/python/lammps/pylammps.py +++ b/python/lammps/pylammps.py @@ -132,6 +132,9 @@ class Atom(object): self._pylmp = pylammps_instance self.index = index + def __dir__(self): + return [k for k in super().__dir__() if not k.startswith('_')] + @property def id(self): """ From e9e1a9633528a039d6217cf4f7e671e821b1b614 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Tue, 16 Mar 2021 14:22:26 -0400 Subject: [PATCH 208/249] Update simply.ipynb --- python/examples/pylammps/simple.ipynb | 274 ++++++++++++++++++++------ 1 file changed, 216 insertions(+), 58 deletions(-) diff --git a/python/examples/pylammps/simple.ipynb b/python/examples/pylammps/simple.ipynb index d305aaa7e6..ea44b93631 100644 --- a/python/examples/pylammps/simple.ipynb +++ b/python/examples/pylammps/simple.ipynb @@ -4,74 +4,32 @@ "cell_type": "markdown", "metadata": {}, "source": [ - "# Using LAMMPS with iPython and Jupyter" + "# Using LAMMPS with PyLammps" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ - "LAMMPS can be run interactively using iPython easily. This tutorial shows how to set this up." + "The LAMMPS Python package provides multiple interfaces. The `PyLammps` interface is a high-level abstration of the low-level `lammps` interface. `IPyLammps` further extends this interface with functions that are useful for Jupyter notebooks to enable embedding generated graphics and videos." ] }, { "cell_type": "markdown", "metadata": {}, "source": [ - "## Installation" + "## Prerequisites\n", + "\n", + "Before Running this example, make sure your Python environment can find the LAMMPS shared library (`liblammps.so`) and the LAMMPS Python package is installed. If you followed the [README](README.md) in this folder, this should already be the case. You can also find more information about how to compile LAMMPS and install the LAMMPS Python package in the [LAMMPS manual](https://lammps.sandia.gov/doc/Python_install.html). There is also a dedicated [PyLammps HowTo](https://lammps.sandia.gov/doc/Howto_pylammps.html)." ] }, { "cell_type": "markdown", "metadata": {}, "source": [ - "1. Download the latest version of LAMMPS into a folder (we will calls this `$LAMMPS_DIR` from now on)\n", - "2. Compile LAMMPS as a shared library and enable exceptions and PNG support\n", - " ```bash\n", - " cd $LAMMPS_DIR/src\n", - " make mpi mode=shlib LMP_INC=\"-DLAMMPS_PNG -DLAMMPS_EXCEPTIONS\" JPG_LIB=\"-lpng\"\n", - " ```\n", + "## Example\n", "\n", - "3. Create a python virtualenv\n", - " ```bash\n", - " virtualenv testing\n", - " source testing/bin/activate\n", - " ```\n", - "\n", - "4. Inside the virtualenv install the lammps package\n", - " ```\n", - " (testing) cd $LAMMPS_DIR/python\n", - " (testing) python install.py\n", - " (testing) cd # move to your working directory\n", - " ```\n", - "\n", - "5. Install jupyter and ipython in the virtualenv\n", - " ```bash\n", - " (testing) pip install ipython jupyter\n", - " ```\n", - "\n", - "6. Run jupyter notebook\n", - " ```bash\n", - " (testing) jupyter notebook\n", - " ```" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "## Example" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "collapsed": true - }, - "outputs": [], - "source": [ - "from lammps import IPyLammps" + "Once the LAMMPS shared library and the LAMMPS Python package are installed, you can create a new LAMMMPS instance in your Python interpreter as follows:" ] }, { @@ -80,22 +38,53 @@ "metadata": {}, "outputs": [], "source": [ + "from lammps import IPyLammps\n", "L = IPyLammps()" ] }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "With `PyLammps`/`IPyLammps` you can write LAMMPS simulations similar to the input script language. Take the following LAMMPS input script:\n", + "\n", + "```bash\n", + "# 3d Lennard-Jones melt\n", + "\n", + "units lj\n", + "atom_style atomic\n", + "\n", + "lattice fcc 0.8442\n", + "region box block 0 4 0 4 0 4\n", + "create_box 1 box\n", + "create_atoms 1 box\n", + "mass 1 1.0\n", + "\n", + "velocity all create 1.44 87287 loop geom\n", + "\n", + "pair_style lj/cut 2.5\n", + "pair_coeff 1 1 1.0 1.0 2.5\n", + "\n", + "neighbor 0.3 bin\n", + "neigh_modify delay 0 every 20 check no\n", + "\n", + "fix 1 all nve\n", + "\n", + "thermo 50\n", + "```\n", + "The equivalent can be written with `PyLammps`/`IPyLammps`:" + ] + }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ - "import math\n", - "\n", "# 3d Lennard-Jones melt\n", "\n", "L.units(\"lj\")\n", "L.atom_style(\"atomic\")\n", - "L.atom_modify(\"map array\")\n", "\n", "L.lattice(\"fcc\", 0.8442)\n", "L.region(\"box\", \"block\", 0, 4, 0, 4, 0, 4)\n", @@ -111,13 +100,18 @@ "L.neighbor(0.3, \"bin\")\n", "L.neigh_modify(\"delay\", 0, \"every\", 20, \"check no\")\n", "\n", - "L.fix(\"1 all nve\")\n", + "L.fix(\"1\", \"all\", \"nve\")\n", "\n", - "L.variable(\"fx atom fx\")\n", + "L.thermo(50)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "### Visualizing the initial state\n", "\n", - "L.info(\"all\")\n", - "\n", - "L.run(10)" + "`IPyLammps` allows you to visualize the current simulation state with the [image](https://lammps.sandia.gov/doc/Python_module.html#lammps.IPyLammps.image) command. Here we use it to create an image of the initial state of the system." ] }, { @@ -128,6 +122,170 @@ "source": [ "L.image(zoom=1.0)" ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "### Running simulations\n", + "\n", + "Use the `run` command to start the simulation. In Jupyter the return value of the last command will be displayed. The `run` command will return the output of the simulation." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "L.run(150)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "You can suppress it by adding a semicolon `;`." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "L.run(100);" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Visualizing the system will now show us how the atoms have moved." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "L.image(zoom=1.0)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "### Post-processing thermo output\n", + "\n", + "Independent of whether or not you suppress or show the output of the `run` command, `PyLammps` will record the output. Each `run` command creates a new entry in the `L.runs` list. So far our PyLammps instance `L` executed two `run` commands:" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "len(L.runs)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Each entry contains information about the simulation run, including the thermo output for the printed out time steps.\n", + "\n", + "```bash\n", + "# thermo output of a LAMMPS simulation run\n", + "Step Temp E_pair E_mol TotEng Press\n", + " 0 1.44 -6.7733681 0 -4.6218056 -5.0244179\n", + " 50 0.70303849 -5.6796164 0 -4.629178 0.50453907\n", + " 100 0.72628044 -5.7150774 0 -4.6299123 0.29765862\n", + " 150 0.78441711 -5.805142 0 -4.6331125 -0.086709661\n", + "```\n", + "\n", + "`PyLammps` already parses this information and makes it available as dictionaries and arrays." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "L.runs[0]" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "L.runs[1]" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "For example, the first run was 150 time steps, with printing out a line every 50 steps. You can access the list of time steps using `{entry}.thermo.Step`." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "L.runs[0].thermo.Step" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "The corresponding values of each thermo quantity are also accessed this way:" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "L.runs[0].thermo.TotEng" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Together you can use this information to run post-processing on these values or even plot it using `matplotlib`:" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "%matplotlib inline\n", + "import matplotlib.pyplot as plt\n", + "\n", + "plt.xlabel('time step')\n", + "plt.ylabel('Total Energy')\n", + "plt.plot(L.runs[0].thermo.Step, L.runs[0].thermo.TotEng)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [] } ], "metadata": { @@ -146,7 +304,7 @@ "name": "python", "nbconvert_exporter": "python", "pygments_lexer": "ipython3", - "version": "3.6.2" + "version": "3.9.2" } }, "nbformat": 4, From 32a2ee6dc274c12924ccf29c54bf0e61ccb526b7 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Tue, 16 Mar 2021 14:38:26 -0400 Subject: [PATCH 209/249] Update mc.ipynb --- python/examples/pylammps/montecarlo/mc.ipynb | 1032 +----------------- 1 file changed, 52 insertions(+), 980 deletions(-) diff --git a/python/examples/pylammps/montecarlo/mc.ipynb b/python/examples/pylammps/montecarlo/mc.ipynb index 0275171bdd..8058a9eb41 100644 --- a/python/examples/pylammps/montecarlo/mc.ipynb +++ b/python/examples/pylammps/montecarlo/mc.ipynb @@ -9,10 +9,8 @@ }, { "cell_type": "code", - "execution_count": 1, - "metadata": { - "collapsed": true - }, + "execution_count": null, + "metadata": {}, "outputs": [], "source": [ "from __future__ import print_function" @@ -20,22 +18,18 @@ }, { "cell_type": "code", - "execution_count": 2, - "metadata": { - "collapsed": true - }, + "execution_count": null, + "metadata": {}, "outputs": [], "source": [ - "%matplotlib notebook\n", + "%matplotlib inline\n", "import matplotlib.pyplot as plt" ] }, { "cell_type": "code", - "execution_count": 3, - "metadata": { - "collapsed": true - }, + "execution_count": null, + "metadata": {}, "outputs": [], "source": [ "import random, math" @@ -50,10 +44,8 @@ }, { "cell_type": "code", - "execution_count": 4, - "metadata": { - "collapsed": true - }, + "execution_count": null, + "metadata": {}, "outputs": [], "source": [ "from lammps import IPyLammps" @@ -61,27 +53,17 @@ }, { "cell_type": "code", - "execution_count": 5, + "execution_count": null, "metadata": {}, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "LAMMPS output is captured by PyLammps wrapper\n" - ] - } - ], + "outputs": [], "source": [ "L = IPyLammps()" ] }, { "cell_type": "code", - "execution_count": 6, - "metadata": { - "collapsed": true - }, + "execution_count": null, + "metadata": {}, "outputs": [], "source": [ "L.units(\"lj\")\n", @@ -107,28 +89,16 @@ }, { "cell_type": "code", - "execution_count": 7, + "execution_count": null, "metadata": {}, - "outputs": [ - { - "data": { - "image/png": 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YvAVi37XquU6t67FHn7cRXXeuO+jj4xZ6NmvQdlncoSOiyHPdQY8tED/p0JMJlktcu4ab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J50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\nPNERoyeTxFc9n2/QeY7VqqVbh6umYdVp1+GMvrsD+gW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hDMd40zSl1qxaCsHXVBh+5Edr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\n", - "text/plain": [ - "" - ] - }, - "execution_count": 7, - "metadata": {}, - "output_type": "execute_result" - } - ], + "outputs": [], "source": [ "L.image(zoom=1.6)" ] }, { "cell_type": "code", - "execution_count": 8, + "execution_count": null, "metadata": {}, "outputs": [], "source": [ @@ -137,7 +107,7 @@ }, { "cell_type": "code", - "execution_count": 9, + "execution_count": null, "metadata": {}, "outputs": [], "source": [ @@ -146,10 +116,8 @@ }, { "cell_type": "code", - "execution_count": 10, - "metadata": { - "collapsed": true - }, + "execution_count": null, + "metadata": {}, "outputs": [], "source": [ "L.dump(\"3 all movie 25 movie.mp4 type type zoom 1.6 adiam 1.0\")" @@ -164,10 +132,8 @@ }, { "cell_type": "code", - "execution_count": 11, - "metadata": { - "collapsed": true - }, + "execution_count": null, + "metadata": {}, "outputs": [], "source": [ "random.seed(27848)\n", @@ -176,7 +142,7 @@ }, { "cell_type": "code", - "execution_count": 12, + "execution_count": null, "metadata": {}, "outputs": [], "source": [ @@ -189,7 +155,7 @@ }, { "cell_type": "code", - "execution_count": 13, + "execution_count": null, "metadata": {}, "outputs": [], "source": [ @@ -198,21 +164,9 @@ }, { "cell_type": "code", - "execution_count": 14, + "execution_count": null, "metadata": {}, - "outputs": [ - { - "data": { - "image/png": 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BvoVZZnz+f8HEzaQbUPqfIVf3zu1X93aifwkY4Ce3X9c5eayNaIJ4YgE88Iye\n0ruSAD5I9AQwBa52jUh490snOp8AN4AXEJXAD93We/07gSn079LXPkuZ5u1E4v7sdHuRPN0ugRcT\nHQE18IItN8Fbw8SJ1IOgLsgbxAemUwyH7Tsvfp/vt6xrVFVS1+OmgTFszFoPQROUVP5tojffGY/D\nX3gWpASyrvv/m0Cm1GwwwHSK/X1cvYr77mvHKQsBlCVOTjAYgKi9G1UljnCilFJKuivaf7pbegD8\nURBsoVdK62dt9qut5OFefFPVK5m/YHsFFPWUpTDh36+A+sWrV7Gzg7097O5iNsNw2F64DJuTkXZE\nABJgwNwAmTFyY3PgG4Bj4Ce6FIvA95epSo9subq3ExEwBnaABPged99+KBD0wjzWxQmgDoqY73+m\nz+fdRwDvIhoC9xGNgJwodQ0gNhCIpQQiFIgHwGPA1xP9+FO74w8QyZizDNgJ7KCnnJ8mOgVq4F99\n0h/tG4iqILi+XTrYu4kA7ABDQIrK4Yo9dJCPnbjPEfBdRCfAD9+MBsJKeeGAhweD2XCI6fRsc4B4\nuzLWRibJrFZQioiGdS1+n2Tn5CkPAZHdd4ErwOcTvf6OoWTu/pIBUQoQsGB+mChVapym6XCI2awl\ngHvvxX334dIlTCYA2rk6MlVNxs4MBtJnq6QmnYiYKUgqCA3sA3/QDQI8AXgTtlaA5KX/twW/+XVE\nVXC0vmrTjX0d82cRLYB5t+hrY4Y2NJRrP+DlEvpcvowrV3DpEkQIkulyMmha5j9LI64xmTFScSTD\nG/zK9X8EPAH8Zi8EqYD3bzkYDxIBOABGRBmQhkMmgBcCNfN3OkEv2X5d24bUlk53uhO8k7uJAP4r\n0Qo4IJoRjZUaJkkmtXFdgbiyNpPiaFcd7MmfgG8g+gTwK7d+699DVAJT4J7gQIfJHF+XIks8XkR0\nBHzf0/+M30ykgQwYAqOeDvYSomOgBr711n/Jh4hWwA4wIRoS5US+F0mc7sbVcXuuzdwnv1k+1ltD\nInovMCPazbLZaIT5HHt7rfw9nWIwaJOfMopdJnARgTlhzkX7Fvk7IPshMAF2eoMz7yj4RqHXEh0C\nSqlhlkH4b3cXBwet+bt8GeNxu3hEpupPJhiN2tKgNEWSkO8SCOAHzSfAFeCDgRuOruBGXfsoPk0B\nPMQsHo8FUudRefniV4gWrmjnm4MH/U7m/5HoBJj3KqCoZyg3VkD95t4eZjMcHODaNdx7Lw4Psbvb\nkp8M389z0Y3S8AAAIABJREFUAO0yibpGXSutE2MSaxP31vsYKAM+B3gUOAb+K9AAf7j9WL5HMlVE\nY6UGSmVEiZ/jzaxd78L3y5A44IXdNICXBNT2Ef8yZuMdd4ZfctcQwAeICNgj2k2SWZYpKY4Ox8pv\nEojRFYj94/m7RBcfIfBhoiNgBlwiGhJlrrOmbWyRvhvXzJJ3w45vI3oCePHT87DfSjQEDpyTRd3J\nAfJ75q5Q8keJHgOqC+tgDxNlwBWimVLjJBmIFu96kWAtSy+So1vlpjuE+OdEH+uur9oQa4sclCQ7\nXv04PMTVq7h0CfM5BoN2+u7JCYbDdqqMtdBa/L4z7ZvZv/Ny88fACPg7RL/7FO7/m4i0S1F44bhy\nr3HdM39PAiNAESmlsjRFnmM0gmxPm88xn7fqhzEw5qwkNEkQPBEm4t7YzpAJEuCvAG8Jgq20V4CE\n4AJvAL8KvJVoAlwNFCTbVVlF+pPT9QRQAT/ADOBDzIdENzZVQCEYuL+xAurXJhOMx9jZwaVL7RKu\na9fa9VvGYLFotwvIXGtZNuDCIHJhkArIL3XOwQD4NOBVWx7Wh4gMsE+0kyTTJMn9TfbtF9bmxgyM\nqaT9AiDm7wKWwPOD2CINsg4bcQQ8dMdEpXcHAbyfKAWmSu1n2UTeEF8YII8nkETPEYjDkufPI3rj\nBR7Dw0QJcJVoptRIqYEMAHF2kN0QY28H+16VAp5H9NLb+sgfJEqAQ2Ak49W8DhZMVZN5+sOAjS6u\ng4kftJMk8yQZZxny/Cwf63KPpPVA61TrJKBbu6nL6XwTPAEypaZZlshrf/ky7rkH992HK1ewu9uu\nlJJtgn76blW1z1prZYyyVjnhO/T7BsAIsE9KCHof0Q1gDOy57lMOoiuv+Em0931EBfBvnuwjFmpJ\niJIkQZoiy9qPH+TpvRz/ERZkhkzb7n38qBkE/v5nAW8O0g9J4Jh74/5h5g8QLYEJcJloAGRBx1N4\nunxJzMBFXY8FYV9YATUKfJTzK6BelucjecHnc+zvtzGQ7F/MczTN2XmQ6lhPh876S1AJV6Dp30F/\nJDa++GJhdpXaS9NpnmMwaM2Lb7+QbQpNk9T1WGvSmqyV9gsLfK9bLfkDXWFtIx66k9KEdwcBpMBY\nqf08n3iBeDbDeNwSgN/WJh+lFOALA0KBeOQE4j3gFPgiovM7sN9DNAF2lJqn6UTezO5wXTJG6pEz\nrRNrydow5gjDjq8i+i+36cE/RDQD5kpNlBoqlclIEvlJ0oxubc2cSYOMi4hV8DJ8PdHj23Wwh4jm\nRHOl9vM8k2SsMK7EW6EJLkuhWzbGGmOCxEBY3rcCPpdoYy7xrUQHQJok4zzHeIzd3Xaf7b334to1\n7Owgy9A0OD6GUqhrrFbtiivXH6tk0oCTv6nr+uUyhO7WM95T4D5g6FqZ4GrYdTC+X/LYorzdAL6D\n6Ah4cl0ILE+Q6CzMkmJHmZ/sRxBL+b/cfK1hjNCAZjZuxLQJhht7MvDs+JnA/b0cpgU+5n72g0QD\n4BqRnK7B2gwiN0XOz2BIu3ZcAd9A9DjwS8xhBdQw6EvYWAEF4KVKZUop0cGkDWI+x84OdnYwnyPL\n2qS3hEHikYhTohSIfBiEbgy0xgGjTUUlKTAR/3I4xGTSfvwmA/Evpe6oLFGWI0Bmw8l8iIE7898E\nXAceA179zC35ehYSwFCp3SybSHnc3h4ODrC7i+m0lQL9rk4xEwCY055AnHUF4t3u4KdtdnBHqb08\nzwYDDIdnHgcQLp9DXQ+I2p5MZmvtxi7ELyf6jafGAb9PpL0OlqapJ6SgUDLTOjMm1zohSpxjjgvr\nYA8Q7QDTJNnP88wLEZ5ugbO928tl63k5utXWNkAe5GNHN6PbIZAoNUiSVAhgNmuf7+XLuHwZOztI\nU1QViFCWZ9p3OB2ByCcT5Er9Cy9WT7IjF8R7iQAcEk2IRkpJdEVEEtxoN8GmkrGmPWc2Bb6W6Gdu\n5Sn/GtEVb7Vl24nMzV+tcHqKoyMwtywoewePj9vFs2WJphFpSGofdPB8TffjnYAMWG7/eQ8TzYh2\nlZolyVgkVt9+Za2yNjcm13ogypsrw0V3bqh845cSidjiaaDoVUCF8cfLACZKlGpjIHHD8/zMxw+T\nHC70CbExDOJuGCQ+wQYVTqm9LJuMx5Bd87u7mM87O7/kcciiG8nhA43Wa+0X4mVOgL8N/FkkgNuF\nUZLsSHXEwUErEB8cYD5v1UCx/l4glrHjWmfGpEp5gTjtqoEiEH8h0Ws3vQ8PEO0CsyTZz/NUDNNs\n1nEKxA76sIMoJzKAMUYTSZg8CA7EHLj81IpSfo+IgZlS+2k6y/OWkNZ0MPEZ6zp1gSpba32uold5\nvfZ7Pkg0BYZJsivWX2yxp1vZgCplGMfHYS9SKgFHl26zoCxnZ9Mc+VcTHUpxZJLA+33COlIFNJm0\nb743+qH2LdY/cP245/p5v+8iWZ8HXcA3S5JJmir/XQCYE2szY0bGVFJ3z6yYvfkLLeDXEP3crTzl\ns9EI1mZ+c+/xMcZjELUj9ZumXbQrS9WD5eOltbWbQeZX6YYf7pLiNjxCNCPaS5LdLEvkaG1sv6rr\ntK4nWpPWsJaD/TZrHk8Y9oUVUBITpG7W5or5d9wTJHmyweCj9kvLsi2EFTdcYqCmCcOgtRjIdv+d\nA4dgzc/bIZqmaVuAcOlSm3jf22sJQPZ/HR+3BQiu7ihx7Rdp4AqENDCLBHC7MM2yM33AC8QSFWrd\nbmqWYkG38Q51nYpATKQCGWQtKWQDV6XjBwHDJNnL81RKMnxP5njcKtFSjNwNOwbWNm4Eo3cK/IEQ\nX/iCuYcNKoHoYFnWFkrKRwolfWG4DAlYraBUIg0yWmtrtSuUHgIVMAEK55iHl98Ac6Jpmo6Gw1aO\nPzzE4SEuXWoJIOxFEjlIa0+3iWvNTYJXIqTbLyAK53fmoiwTKfH7vPwdWl6RX9f+GTiA1k0XCJ0+\nGzBB4ipYbur77xDtKrWTZblXgb3/K+avaVDXA62V1mQMW3s2CKzLr19FtAR+8wIP2hfVNMylMWN5\niCcnGI2QJKjr9sh5MyQEcHqK1QpVZZumlNUubqdu09urTt2M1Lacx5RoN00PBgP4KRS+/cras33C\nrv1qBFitvco6cKdrDMyAPWCxxcHiTbfFAobIuoq+Thg0HELrNgqUfcJy+UWBuhYOkDGcIe2FAZDt\nBoX+V72TaAfIlZrlOcTjkerba9fO2i/qun0cch/kGDQNtE6NSWS9XbcGweefIgHcHkzkUIYC8eEh\n5nOkKeoaR0dnArEcF7evRylFEqh2T0DiHpLZ1K+RAEOl5lk28GnJw8Oznswkad0xKUb2dtCYbT2Z\nWcAB1ZNqUhXvbMf7KVIoGepgcvknJzg56ehg1tZuYnDW9VBEB/uY+4r7ia4AWZJM8xzTKfb2cOUK\n7rsP996LK1cwm7X2SGoxRQsShboskaZJ07SLHoM6PH+rhQjH3YtSPlEZzDpuAzixNfIfi0JWyLau\nn3vnYa3M3gpdP9OVvz3xpzdL9c+IdpLkYDBQUoQjcpP4v/Lay5UWBcoyI2pd/kACllinAubApQtP\n+Gr3j8tGFGPqqsrF/U8SGIPlsg1tfQOU+BwnJ3I3Vm75VLv70GVf6mCz+U3xANEu0TRJ9gYDzGbY\n3W3br6QjT9wLyb6E7VebVNZB93Rd8Ca03jqzlgMgd1teMan+PD1tmwCOj/HEE7hxw69fl/Mg2wUa\nV5W3xgQ6sAAUBAEZkBEN03QQ9t+F7RdE7f53pTpBf5a17RdKkcSCvfaLPBLA7QIJP4vhkxjNm6Si\naG2E6DOuNcanhkJ1ODQ92wTidxDtE2VJMgurEsOeTH8QxQ6Kq+J7MrXe1pOZuaqJW93+8y6ifaJh\nmu56Hezq1XUdLCyU9I6zFEr6kfFdGhh2HfMJkBINkyQfDDCZtHR7eIh778XVq5hO2xh8MGi/ToyR\nqAS+CK/nb4ZRl+1KMSxOn/h98uaL/3t6iuNjpCnKsq0BvXEDR0dn77xLgbbj152Esub62e47+beI\nNo58eTfRHjBJkv3BQE2n2NnB7i52dlpyFfMnPWinp16Mzt1M44woY/a1v74TbX+7wBiicnPKSmtX\nWp/W9YFoPkLqUvXoo1u/VH25RFEs63rZNH6pb9XdpV65nSoIZDHeFPpMgaFSO3muPPGH7VfSeiYJ\nCckDudOVW1s5DWRNZZX7MLlYGe5ZF7e1hdYj6XQ7PsZw2L7dYRfYmg5W17XWVbD+dy0AatwCgDUd\n7M1Eu0Ci1DBNIW/W7i4uXcLVqzg8bNsvmLFctsHH6elZd/pa3VG36NYfuUgAtwlZhjAyFXVYbDFz\nmynqlgS09dFdQYB7z0nOa3hGR0BKNE5T5Xsyr1w5cwpkMNlq1dpBkWt9XUrrEnR6Mvv1yOYWkwFj\nICOaZhn5iOTee1vHXAgg1MG6hZJtmeYWHUzCdgu8nugSoJQapCmEAIRuDw5w6RIODjCdtnq01lgs\n2jchKMLzlRjo3Wd/q22Xbtt0JXMjIZS3/jduIMtQ12fv//ExHn98ze+z8to7+Vv3tG/dfee3pYKn\nwCBJdvM8ERFA8s9CrsLx3hv16RZrYW0YXYUxltzVKTC+gOK3AsYAMReyfLyuE6V2iEhq2xaLThTi\nQi4rG9XremVMIUvVg73nZUAACApjNu6eZSAnGqfp0Ivg99zTsv7ubnvOV6v2oUj2S2ZyNI1yRcDb\nynDHgL7AaZdIJWMWFhzJDRf1Sc6bhLm+H/D42CfDbV2vtC7cFsZ+AFT3rtrbbEVESuVy5kejtuTB\newCjEaxt33fRFXwxtD/wPcMSmpdIALfrZ7oSTF+WEHQktT0yYYm0S82ZXmV0SAaqJxC/gehy6BSI\nIyxGUOyCnInBoD2X43GoOMFXZPYs4Fpt4sULE99OtE+UJslkrVDyvvs6OpikIpqm9c3FcPR0MNXT\nwYSQfhD4AYCI0iRpCzBGozYlOx5jPMZo1L78oUbvixfD5d1EUjHZ70USu+DNQeN7ia2ttB7Iay+G\nxrf8ePsrft/xsSeAQuvSmL7TVwfe3xoJbaz12iEaS9pDzJ9ojFeuYGenbT7qd582DZpGyDVxK45D\n8+czHzdd9n0KTESXYM6sTbRGVRlgasygqlrPRgjALVUvwuXjxpTMfql60d2obroJau7NJ7if6BKQ\nKjWWNJvcAQl5r11rCUDcC3koa+1XQRmuH/mpevehudlNqGSyAnNh7bJphmU5WSzaZFtVtVqc3Hz5\nAXLCl0suy0Vdr7Qu3X40aVDwMdDGmTwc2L5EqTSsO/Kpbznnoh9sKT1aMywbHc1IALdFAwoEYvGD\niqL1xaQecbk8K4zTWphAiqP1JmnYVwWsFQYM+j2ZEnb4uhTJR2l9Voq+5hE4dXhbXcoFc5IIflJC\nNEwS5XWw/f0zHWw+b3UwiVIlWxWUyW/UwUIy8NoUE5FSbemLmzHQufPip8sdlk9AuhtvcvhWJG6i\nwLDr99XMpbXLphlIlC2vuohs3uUU+UUyHIsFyrJqmo7TF7h+20Zx9euy30K0D6RKTdaqDJ7znHb8\ngDQfnZ62OpscPMlGOHKVJjjVk4AzZ/vObzf5Nub/QASAmBNryZh296wxw7oepKnsnmUpOde6ls3j\nbqN6JUvVXV9uuWmpuu1O9+yfrixJNrRfXb2Kvb02FPNlSOPxWeQnHk/3gIXtV0lwus4XgqSFXgGF\ntRIGqdVqJBa/KFpdV6QnyUWXJYpCSxjUNCtjCmsL5jD08aVudfdNDMMgbluHqX1TwixUVbUxh6v9\nl6Cn037RyzyteZyRAG4TfCeeSASS9V2tzoJTLxC72jhsTwrpXnF0EuQGJDDc0JPpz4cckX5RCjO2\nGEHuFqUkXUf4HPw20TUplBRCkqDEE5Jwkrx+q9V6iNrzzfuc5MWZvFs5s861i0V77iUN6O+zz8e6\nXa+ml5Jdy8eGdFuKgWBeGTNsmkFRTKTXTF77sA3HO57LJVarqiwXTSN+X2mtl7+rrvwdeny8yRnP\ngdSbP/F/RfE7PGz9X4muRGTz1cZBnom65NqP9rILVIMsXJ9twgxrZed7Ze1Aa9mpS24NlrG2sbYx\nprG2ci3oFeCXqq/cWsdVb6GuCG6L3vvfKcOV0yUyiPR/SCamqs784jXRb7uv4/t+s5sJ4isgA5h5\nwJxqLZu2DPNUHr13xr0LUtcrHwlpHYpgZTcGKjdZ/wb4VaJrwflUYfJZNi4QtWVvJydt2VVQetu2\nXzgLs639IhLAbYLv9T05aUcCyImU4VBeIHa1cWgao3Vtbe2Ko88RiOV1/RyifwY8F7DyvoV1KSJP\niw2S8+csUftu9MKOc/wCrxUMLub+wzfIhJy05p57KawrgoWBqgUskXWNyv5d9abK/9SzIjx5E7zq\nJUUpvgbDvw9awxi51f1MrP/3fnKsdF1UA2tzrZOqIqXG4vIXRat+eNVFvLCqWpXlyiU/5bWv3Gsf\nKuB9w6Q3nX4iykX1kuIfLwGLCpwkbVgZxlVr3aduGo8vb6Qg2ssAfbNs8BFAboIYW2uIGqCyNjcm\nlSpDRwCyfLyxVsZPNU7xWFupuHJur+1tSH9r8DNeTXQVQNh+5cd+hK12/oytfdZOV28KBV845D0V\nAgAyZmUtaW2lLlbrYVVlaZoqRUKBxjQ+BtK6NEaqYMX6F90AqOi6//5WvJb55W6Wu4wQTuUdDy1M\nWbZNAIsFnngC16+fnfm6RmheehbGv/iRAG4PmqbJvBDsn4roA6Ib9AViY3xtXBOIA/5ju36KV8O9\nHUzDYmRvByUWlm+UNJTQQNNAaxkN1PRK0EJfOOzJvCkUYNeGBPhRaJIPlOE8XgTzHooLVMUoG1dm\nd45j3u7Pk7/c9yKNRm0aViRgUcOFAwK6rYIyjH4dug6mvYda/ErOn3ROaE1ETNRYO2maVF4/3wqg\nNZqmapqirkuvfRtTbBK+5b/0/b61nVavIboCQNIeEmCJ/huu4e3GUtikJp8vAV+kFfn7mb+DSDt7\nqplrawdE0mys3KAn33Ogu8vHNxIAdwc7azeCuFNaIX/GayB+oEiYcJY6SD8Foevu8KZob60nw3sY\n5+BxYCB/mFkBMMa4xog8STI3joKl7laGnRhTu3GEVeAE+NX2hbsP4a/yW+esP6LMpTEjSS9LJYVY\nmJOTtvpWXoTr19fOfOk5oHvgm6DuKBLA7cGyaXalzFE0gbJsJxNIgZo8OSmOXi5RloXoA8ZUQX10\n0y2R3vgyn61JMib1lddHR60dXC7PxNDr1/HEE52eTJeTDJ2C5kn1ZPadd+N1MJ/mlVLxomgJQHSw\nTQ0y2ulgpheiho55DdTWlsaYuk58Uak0WIgcLzlAkeDEIVouUZa2aQpjKsnH9og2LMJDdy/HwpUG\nZcyJtay1YZZCwGFVZUmSEIHIWmusbYypvfbtWp+2+X3cy85tdP875s/b+kBnaFPQLvg4y3+I+Qvu\n6kZHmLZ0n/Zxw50QP25owJy5SURns5rdPCLj7I5fqFIG4g/3Vq/IcP/f3TQ+ofVVQ7svkZ/kP4QA\n/OkSP0PUcNFA/AE7dwRFcq7m+UPM/8Y3A8s1GlMzl8ZkMiAIaAdyuLHMfixH3QuD5CYsXQ7c9tbw\nwr/mzBVzofWsqlLREsTCFEXb+WXM2esW9N+tmqZ0LmYVWJiwDCEmgW8bFk0zKIqRF4ilKkvasnsC\ncVlVy6Y5kwW70vAaAXBvAV7j7ODY+/5iB6uq7ckUZ+H4uGNzq8q4nkwfG9Zb7ODauvPzpC/3UjU+\nC+KjVJGn/bTko6OzQknnpFhHgU2vOLqvg7UvgzGLut6Rb5FepNWq7Ur1q0ikA8B90TLMx25qR9rW\ni3TdSU8JMwHWGInHS2PypkmVOpvCJi+8uH7i97mSjzW/b+X0nzX1Y2NOWFoQ1rtP5YUfDlvzJ0GP\nhP9BtAdv+7p5ppAP6GJtaAD+FLgX8Pt82j05zJlzitfWaYULHf0GNO/zorf6UeZXbz1d/fYrUfxG\no7a4IFRZJchuGriwr3FByZrHsxb2ZTejQHZ2UyaX1MbkRJm1qRQatckptq5lrHFhUNVjwWUgA9pu\nGHTSa78ojDmt6z3ffiEenhSh+pdO6o4WCxRFWVWrplkZI/mntcaL6txtMJEAniQBpEpBqZE4KZLw\n9D36vjCgqpZlufR1wVIZHeSFql5eyL8qb2B+GVENpMwV88qYSV0PxNCHPZlyJsKezNNTiQCWa3Up\nmz7nF6X0oV2dTGWtbpo0LJNfm43udTCfDK/rQuvK2+UeG2lnpORTAQXzyphF02RlOT49bV8G2Tzl\nRzFLN6ybTHnqyzCCXqS1j+ndbS99vNB3/7tpazVzbm0mM65d4M99v89NJA5t3xJY9gyl2aR+oJul\n2NB9au2Z/CWqlyf7NfMXZD7WPirggPPTAL/F/PeJ5u6cjN3szLW9g9tWuldB6ENdYcqvq3td79t1\nWImr9UDYXay/eBXSBuHbr+QmuNNVBWW4da/xSvc8nvND3h9h/maixgfizLVMjmOWPV9nd8DP3gjC\noKpLAEWw+T0cTl66LIjIhop5xTwwJqvrtChmEv9J/91a+4XTwVa+/cKnnTcde45VQLeTAIyhuraA\nCMSJK8ILBeLSFUeXritkm0BcdR1/XxzdOgWuG+W0qvLlksTz3daT6cT306AbpexFG/5MYMvKjm2Q\n7hiJhZdNsxMWSsp0TIlY67otlJQGmeUSZVn6+mhrq6BQstlCSCWQMg+szZpGlSWAsbwMy2VbhhHu\nXaiqpqpWQntae29orQyjcnS7FmyF+U+fnhX3vxbtm0jk71D6MIH23QQvW0gAZpOnXPcSAHBWRtIe\nWus07D4V3cN3gckYzm6SqZbxA11m1d1/D5NMN+0LfTnzlxGNgRqYBMsy+3sH1wjA72ahnnjo3f8b\nG1NrvgzXmLMyXGl+ruv23xFMGfHtV2Vp3Ona6PE0Lvt6Sx7PE+6iJGIbATmzH2kutVAyY3pt+FLd\nOwnUy4LIfTjd1H6RG5M0DRFZYGpMInVfYftF06Cum7oupPpI60JrLzD0P00kgNtOAPIga2uLphlU\nVZYkYh0sszamFYiNkU+5RSBeBenBtdUlkpMcAQpYMefGiB3cJVJSg+QnI4YTCstSipFXTbPSeiWs\n0+3JLLs9mby9KrGPCkiBknllrehgQ9HBRJlZG03qCWm1qgIdrApE0rVYNUQBEHNmrTIGdW2B2tpx\n0+S+tFQ8Za0brcu6LrUWuhXTX7i7vZaMNT1FPoyO/wT4FGcs2reUufX7xPN11TXWJUjXZppWQfJT\nd197r5OstpCrN3+rpplLdCWBv8xezvMzcpVawG73aelqMUOr5wmAu0LfRQK+VzJ/PtEC2OkFAeE+\nRduVgKpulgVd3aMGToF3bgo+pP2qlPYrrYdlOfbtV2V51n7lEwNuCoWR9itJxvTar+pNpwsXMIgv\nYX4e0TjYZzcItompcIJITwergk6Itfy8CZaw+1kgz2f+j26iUcJMxnDTGObKmFFd51mW+fYLb16k\n7khKj5yFKZyFCaVIjgRwe3HKLAJxbW3hBGLlPIJ2Er0xjdPf1wTilTP9xZbyOPGFT6QpH5DhxknT\ngMgyT4wZVVVbGOdWwaBpbNMUYdgR2MFzejLDc3lTSKGkOOZ506RVBaWGYvFDHcw75mWJsmwLJV19\ndCjOlL0o1X9EPk7lZQDkZVg1jfQiiRzf1mAY07YjWVuJCXDeUD8fa3vWP8yP/RrzPyKaB2/y0Pl9\nrecbzFve6Pf5L222vPYb1Q9PAGXQfZp78yfzv7wi7CfwSPdpVS1c81HpTlpo++pu9eEFzZ/gj4FL\nwBKYAeMgCFC9nb0+ArC9/VM22N247C52XztdGUDAytpc67SqlFJDBO1XUobrh+wWBcqyKctFVa20\nXmldyIEPKpH86dK9A3aRA/9RYB8o3FTRYW+lMHqyfrh6qOqyIAcveAGsSXC+/UIxk7VWa81cWjtM\nkqyuU6WUV5zEvBgjRUc+BRWeeW9k9PapG5EAngIBANraapNAbB0HSF6odq2hVTc9GJbHrRVHS2D4\n7a4nU0lPJmCbRkuVWF3nvidTFo0ZU7uwo5TIg7kM7GC5qS4lJJ6LjGlcOSOYW5s6HWxm7aSuSXSw\ncEdu09Td7hivg6155WuJEPlJS5ePBWCN0bLt3ZhM6Nal4IxvRxLnN4gw1l6GVbcMw5vvtcUAP8/8\nVUSl8/tGzu9Lup4vd7fZ1F0C0D2/z0f9J+eSq4wfWGidVtXecpmK+ZNZT0IA4TaoojBluXBpjzKo\nMljrPm02lYpeBB9h3ie6DBwDs2ChbqgChQ0WaxvVQ/tYA0vg3dsTD1KGK+1XmTGqrgHMmCdakxT+\ndtuvbFcDKV0fxpoSUvTar/jCB/4NzJ9NNAMKd/kDt0FM9QjAdGNB3WVBvpkIduzbL6SF09qGubK2\nMCYL9qC1NQjBNrQwBVV2D3xxix5eJIAL4cTVvQ1kE5MTiOGtkhOIpYRuo0C86M6L14GN8N0xp+7o\nKGZYa7SWpvyV9GQq5XfjGV+P3K1L8a/BqluWZ3ui0+9cYBjc0k9QCBzz2tqV08GSrg7mhwSco4Ot\nRan+J526sg25n43QLZG8DN4DPavD83TLXHff/2WvDCNMxPVrAb3fN9+U/9wY+IcEYLarH8sg6t9o\n/lpy1bo1f9YOxeX3i1D8oLqqKsQC3kr3qX/o5YVP+3VmAJeIZLD+0NGhClSgtY3qfe+4BhbAI+ee\nMd9+lTMnxrTV8cxF0wyzLE+SxLVf6UAGKcMpFN3TFUZj/Tj7gmsw3sr8mURjYOlyIWsUiF5hT+Ua\nDvruvxyDk01E+Khrf5Ezr5lrInExpf+O+mde8k9b2i8WvQMfCeD24MgVRw9l4KIXiNfe+XMFYrNJ\nIBYbEX7RWU+muLpAaa2EHWdOgduPql3Vf1uPvKUnE72O/ObCF35GANImqnVtbal1liQiU8L9VLOJ\nkDZ1CEIUAAAgAElEQVTqYNUmTjpyP0/K2xvmgWyctzYkAHYNZX26Db9otSVpudEO3s/8WURzoACm\nm/y+jXnd2gnNtMX9LzblfkNyDbsQ0DSWuWEeaz0syyxNE6UAsLUtuUrCw8V85cXMn//Zb77FDRCP\nMxNR1uOArLeHMrT+7Ezewxf4uutuBIiU4bJrvyq0HkgZrlLkXWAvsRrTjqDYUoZbbLL+tzQC/SHm\n/55IYqBJEBGqXjjYbAmDwgqoU+A9m+7GTzN/I5F2Zbtt+wWQMadEofPhd+qZbt3R2sveL0CIBHB7\ncN3Z9CEwcHuot5VG9PWBlXsYawKx2KPQMXkR87dv6snMnFOgAgKwrgB8Y0/malPO2WzpyVzDA0TH\ngAY+C3jYqwfMsn5EtKbMmNYuy/RNEWdkKfy5Oli/UFJ+0scB6ybIt3K87Ppw0y47LnawY7LuyfHL\n4M1ZK8PYtpfxncyfTjRx7/zwXL8v3HWlHAeEIx80UAD3n2sEj92KgpRZWdvKFGL+kiQ0fxLt1UID\nQfdpuan7dK0N7UmYvzMRw23TzQJlzC/UTQPDh4D5PnhhpnlR0H6FoP1qQJQZE1bfb1BZu+1X/RlE\na5df3eK1/xHzrjsPYS4k1MH6YRC6t6IGbgC/t/2GfAy4stZ+wSzL7n0EgGDrnAmS/Gsvu+4lHnQk\ngNuFJ7oC8VptHHrmdc0kmU15IbH+R5vIRrtZEU3Yk8mcbKxFc2HHRgLYyDpVLx915gsTETAA9tzV\nXQE08BZfKAkMXINMxzHv6mAhIa3pYKZ3x+RVeTnzVxNNg3tY+kLsc0vR+y9D3x/3ZRjn4P3Mzwk4\noB8EhLnN/msfMkS5PfPp8ULm7yVqOyGEXF0PoMh9SZdcRQJuXG95FRR63bT7tHoKh9/TQOIWCmVB\nBEDuwhvgz2991ejR9vartvqeSE67dWFf2H4VEoBcfr3FvXjNk/htzJBNGI4DUldNG96BpNdkIN9b\nAu+92Zf+CvNXEs2CF9OzbNLtv1sbqrHWgK273GNvJcqPBHBz3ABKJxAPNtXGcc899EfTdgNkDjSE\nBfCO3hH5Q+DTnFNQu7Ajc2FHWItmzz0Tq96Z8Pmo5aZrfBvRCLjqRlQqb9GYG+BLgFcFOljrpLhK\nefhK+SBKbTY55nqTEfem+Q+B5zoRo3Ty61oKDjcjAGx6GaQMY2M1zuuIfOj2I0ADfOO5fl+ySf0I\nrX+xJeTfGAR4rVaCJ+lCODN/oeoVdJ/Wjl/73ad9cn1y5m8jDdx2/HCv/apyrJ869+Is5PXL63vt\nV0IA5Sbib24l/9FHw0xERy45JK9/E3iBa2GQvGUXD4N+ifl/JxJddBpQbHjA+nwWdh7Y7ZnnSAC3\nB48C00AgzrtPCD0C8BEAbS8LWwFv2miPmL+CaMf9JZPQKTi3FGGNALAlLdkXph8iAnAIjJUaEGVE\niT/NPtcK/H3mEnitlG+79XvKTWBfoxm9SZk5p1BSErNvZ/4col2gdCZ4GHhbGwty1jIu6NLtOWUY\nbyYywACYu7/WE/PPAkvga9zN9xum/KJ51fP75Npr4Bj4owu//J9w/u9Z9ylzTpQ6Dqa+6uXMXxV0\nYHn9B5vkvouYv/uJiu4tbYCv5k9GKfkT7uuMK8MdSBmuWyGHm5Xh+puwkfgr4PptIj8iGrkzmXXb\npOUX1sCf3vpN+1PgknuCfRdzo9NT9w58/8KXkQBuF97O/NddUcRGgbhfGmw2CcQ2GAxwTlLuFcxf\nSjR25/scR7jvFGwsRraBLXh8Ld9FNAZ2lJooNU6S1LdcoZ3PZdzgs8zahPmLgFf05BHaZHfWHPML\nFkrez/y/EE2B1Xa63Si46U3FiNYJIKfAu9wNfxvRALjkHiIFN9NLTzPg5cApcAw8311vmP9UXULS\nwAr441t8+b8J+DFn+7y1yr35W0v5bEkylYH13+iLHG//AW8jqtwk2kGXBQvgZUQnLmn/bU8bGUj7\nVdlTWbexflh8WQd1nxuJX+zgu27Tj18Lg4Sk66f8lz/I/NeIdlz7xTlnPiSAZlMG3gZtB/cz//Ef\njyMB3B48wvxconFXCFrL1JtgBovaUhYm1v8dNzs0r2L+PNeTOek6Bdt8opv2ZIqpDdWJR4jmRHtJ\nMk/TTEax+0H/bgVgovVY60zrhIisBfOXM6+AV/cKJc8hgHMKJRfdGfEA3sX8VzfR7TnxFvXk+DDY\nWrhOVIl1rgJjopwoc2lGyaj7uTRDoAgSnj8MXAceBX42IABvmBrgL27dBLyf6AYwB77F7aL68X6S\nyUVXG+/tWnRF3dW74Qi2t2/6ee8gUsDchTgbWVDqYk+BI+CFREvgB54eGpAy3LLbftUvw93WflVv\n94KLTVW/twv69v3NH2B+LtEcmDoh6Pwzj8D6U++5FxdIQUUCuGX8KfOIaNoViMXQe/r1+kCfnI2b\nCvDwxZ7NHwCH23sysakpH70z4e1gFdhBb4OmRPtpuisz6EcjjEYtB8BtQZHm3qrKiKC1zEMXOeIL\ngV/b7pjrXpRK3fFYvhhpY3X2B5nvCWowhsG1r73kfLMyjAXwEDOA9xBNgLlSE6VGSuXCc9JZzSyr\nFKSpOGNOJOXefY5fC/wJ8EtP+dV6J9EEeA7RSOpcAUX0AmYGvs8YrzCoLeZvjVyrIMpEz/z1s/3v\nJWqAg5AFvQgm1egu0zNwnod8ngC+iWgB/PTtNi799qt8e/vVGgGYc2cQPR94tcvxyH173p1qGcW8\n7AMT5/f4OxBePnUTD2sCrLxTD/BdsxX4biIAAIWriBj2BGJ5WjqwiWuuen1h0y+Qmor/geg4KE7v\n605+jLvqOgVrSssCeDD49vcRzYh203R3OGyX8M3n7c5hP35utWrn0CYJiDJg4FICYhH+HnAC/Fbv\njIY68rY20eZmhZIfZU6cTzTpXbt1U477cnwYCPvY/xGiXaJdH+usbdk0hrTOtc61To1JrJVYhzcV\nHX0F0Sue7Av2e0QVcJloRjROkqFSabgMlvm7hYes/X5j0gv4v80W8yeVSH3t+0GiMXCJaKrUMEkG\nMtDEsWCbiBbFjzl19VfhuXoU+EqiX7rdJuatzH+DaOLar4Y3a7/ywwTVJvdfrP93us134VDSXyA6\ncXHDv7rDDKWYl5RoAkx7Pl8oPyab2g6k5+D3+S7aCX+3EUAoBQoNjJx/lG3qjvEm+ORJFckB+APm\nPaeHjDYVJqL7pRvt4FG3GPkBol2icZruDYeYzbC/j4MDHBxgZ6edvC/DWGS6p3jKzGDOmWsxDW5Y\nfA58PvDL2wslaYufcpFCSePucwqMnFHYWIrer0Yvg0qMD6zFOvKRgYsyYVRinapCXY+ahnysI6WH\nvdLe8zeMb1URiVJgX6ndJJmlKQkP+aSLtSK4JVpnxryASMYo/aAbRtQ3f3aL+fNy35on+D6iHaI9\npWZpOhAK7LJgonViTK51aq0yRnr8+ollDXwJ0atvt6F5mPnTtqis1CuFtJu8YB/v/mhQssndFIvo\nWgvgCPgeogXwfXeYxdTMRHQCDLvtFyEBqK70Kgf+w3eV6b+bCOAXicSf/drgFodtMt5hWfPQa+Bj\nT/mp3GCW8v950JOZBduuN/ZkWleM3G/HnwADpeZZRpMJ9vZw9SquXcOVK9jfx3h8NoxX9l/K7Dmt\nobUSB5k5McZ/bwp8KXAd+I1uoWR4TKmXBXnPhW+Lv8+hRN6nW/+qV906HFG69rJsV3aOz2aYzzEe\nt8sVZOK0xDoyaJ5o6EturJVwZ+DexgkwB64Cn0v0plt5su8jGgBTpfazbOw1t3DCazDpOqnrcdPA\nGDbmW4Al83d3yVVfoPv0we7P84rfnuye9N8uLCgzh6sKda3k2wFYy1tY8L5bvwMXwUeYd3rtV/4U\n2WAKRbIl3v1PREMgD3oIbNA0Xrk6y4HLe18H/iXRMfDip8F6vpvotLunLNxYVwP/fMuXhnVHw2Am\nXUgA/sAXwEfvQtN/JxLA24jwug3//Yqrtfg5oiPRFn09/lO+9a8m8pPc/89zDwQRLQLn6PyezHpL\nMPgg0Q7RMEnG4v4fHODwEPfdh3vuwcEBxmPALSFJ09Y+ukwA6jpRKrFWClRkV5Sngc8FXtFrkKGe\n9T8G/vDWb9paKd4gqMiUq9bAo72/9j1EO0RTUbok1pHPfN6O3ZfJa2uxjrW5tbUb+iSxTuZoQKKx\nKfB5RBccL/MhohwYK7Wf5+PRqNXcplOMx+34e7/8WRbdKEVEw7puR4ABz2deAKfA916g+/QY+ED3\nhz0iLCgxn7DgdIrJpA2D/FIjIcLVCkQjQOZTSltfDgxdmnoK7ADXgL9F9JbbbXqOnQwStl+pYApF\nskUEfwnRlGis1ECmZrlt8iaYoeZ1rbV7qIB/SPQLt+9a3krEwBA4CNhLB4Oml8Ap8KNEC+AF2783\nNC+KaOBeq9O71uLfoQTwTiIF7AKPbvp/L7t6O3nzT4AfJHoC+P4n+xjeROTrRMfB8INfJvIDfP6f\n3l8eGsGx00PSXia2AD6x/YflQKrUKMvgbeKVK7jnHtx3Hw4OMBqBGYtFu3xYjKOs5khTJImMwaZu\nwtnv3f4c4Drwvu2Fkh+5wB17BVED/B83c45uigeIZhLr5DkmE+zv4+pVHB7iypVW7AJQVe26FUl9\niyeudWZMZm0a2Auf7BkAI2B2K+N2DTBTajfLxuMx5vNWc9vdxXTabr/yQ//FIgNgTqzNmRuZh+GK\nNb8ZOAJ+alPAJ8rPQ9tZsFX89vawv4+9PcxmZywYKn7ycJ3il1qbBj/As+AOcAz8XaLXPA3GSGSQ\n46D9alsZrlz+K5WaJ8lUhLUkCbk8MSbRemBMaUxirbL/P3tvGmzbdpWHfWOuZrfn7NPee+57T5gi\nTTmVpJyQSlXiKhsTEhMChEqMYyjbUI7LkDIibkSZRmAa2aYHg4xKBLABOcamtRBCdLIkhGQJ6T21\nBsomYEyBkN5793R779XNOUd+jDnnnqvZ555773lID51Vu05dxHlnrT3XnOMb4xvfGMPGLb7jTrGf\nS/Tjj/1d3kmUAEfyzHGC3ddwCABM/ecc+CaiZ4Fvf9Ct7R8Vo/+xBQDvJ6qBA2BKNCL6g6FzvSAa\nMwdpYPj5cqKPAN937RfzfqL7wAw49LEt2uLrypd0XgLfRXQfqIZg5pHDjrcSHRAppcZZBnFFFwtn\nj46OcHiI8RjGIEncCOKgCxKyWClI8xY/JiVcAQlS4L8A3hl9Ow387vYHfrcPk0Ph6wxogJ8kktYR\nsjIve/ivnAIZ0TRNR5MJdndxdIR79/CSl+DkBPv7GI/BjPXaWf841qlrNI0yRkms0w50UiC4w1fP\nWQw4tE80SZJdsb9HRzg5wd27ODrC7i7y3A3+lllgSjlCxhgYkxmTKiWSJPkpIPR5wPPAR4B3RRz3\n2VAV0ruJhPFb5Dnmc4eCd+/i+BiLBcZjh4KB8RMUNKaFgkTx3fMIBc9f4ExbHPPlPQBg4GeB3STZ\ny7JxnreyO4gaqdY1+ewOgMBrmV4V/WcSvf5RD9cHiSpgH5gTjZXKffOu0M6z8R0bpeFP1q4u/DKi\n54Af/KNo5T92AeBdRBPghGieJBOlRkoNFk7OiVJ/AlVvuNJfJnrNNV7b24nmwEuAsa+2pai3ZeN7\nGo/9R1yt54AvJXrlDW0Lmb+RKpWlKeTATKeYTjGbOXM/GqFpEGcIvd2HNP5sD7PszBshP2b9vwZ+\n6hqWsQRmwHFbih5HyoIB58A3Eq2Av3ftdXgT0R0gTZJpnkMAQMiuJ5/EE084ANAal5dIEjd0Zbls\nxTrkQh0iIuYwXFeQQMKvyTWeZAJkSs3zHNMp9vZwfIwnn8STT7pAJMvcEPDJBErFmQDUdZokypgA\nQioKtiQW+Y/8GPptbngC5IKC4/EGBZ96Cicn2Ntzw4djFJRhc1WFuiatE0HB6IvHMDAGauB/IPpX\nL6TZ2ubuvJtoF9hJkoM8z2UP7+xgNnNKNmAzQXq9Dtkdl8qWvnJRQFMCC+DOwzB78fUM0Qi4Q7ST\nJNMkySW3HxLs1sIY0Xdl1oYS+k6dEAN/jugnPp4w4KMJAO8lWhDtKbWbpuMgDRwCgFmaJsYoZhLN\neK87x+cT/cj21/Z+IgvcJZoTCcxIa8/NuB9pcGhtFrf9iQ78/030LPAjj70zCGAiJVtTIuV2vBzy\nvU4bozWMgbWwVgQhpt3G2UapOXm4YKGuOEgfIFoBu8AxUR61PQgND0Krr0mEiKfAVxGdAa+6xjqM\nAUWUhlhnZwd7ey7QOT7G/j7yHE3jYp2LC+c5ivUPmLdlDZXPw48eFAS8g2ifKEuSmdBQAgCCQycn\nWCyQJKhrnJ0BcESQTP7yAiGlFFkbs21xOJJfOerkzUTHAQWFfeqg4GjkUDBNHREkD+DXgXzDV+lY\nR20QEhScbSHBY5F+IDnXvilINURyXv/6ANEMGCfJXp7nsrD7+9jfdxn+MFdSQD0MV2AeeVYtVrLl\nUXZnH/gUorc8zLM9TTQHFkmySNOJFFTKAsoWkjPVNJnWWdMkxpC1sJb9qFHTbmz1WUQ/83GDAR81\nAHifpMWSZD/PlUgyxATg2f4vj7JM+pVf0Yj4c4heO/TaniaaAAuldpNklqZKSm2VEo1CYq0I70bG\nlESJtcqPIezQlBb4bKLXPcbOeC3R3cBc+xRZKwEoEFjXuLjA5aXzm6oKdQ2tBQa0//qm/QlIEKzD\neLvjPwaeIJopNSbKlEqj2Wra5+tymb3T0xQlwBcS/dCD1iEV/WiSUJY50ctshtnMJT9lnH2SuNEr\n8u9QGiaxDhH7ZsWd8YphzPoVXzNkXBTRKEkgJlgoeAGh42Ps7rpnYN6wQKEeO8YhQejoUtdY6jGQ\nELmUj6Dg/j4OD3F8jDt3HArWtXvpl5cbaZB/APKr0YfAgIJ5Owh4K1EKzIC9SIipIyV+ASx9Im0J\nfP0jbWkGxkrtpukkxFXCa+3vYzZzsdRyifNzjEabQarGJMJrCbUVpXYCrzV/yDZqzxDtEu0myUGW\nZZOJi6TH49YEb9FQlCWUmjSN1FQaa03UyrcGdoASOHl4BLoFgIe73kO0S7RI08PRyEWOoosYj4Ff\nHzrHubhaxhhN1ETB48Q7DkfApxF16s6fJtoBdpNkP8tGIr8bjTajdGVzNA3qOm2aWdOQMTBm0/y2\nx1E+zs6g2GTLDKZAfZydtWzBxQXu38fZmYOBspRoQFtbMze+57OORgNq34g4WOr0yqhrJ0kmwjKJ\n2QXIWmVtaszYmNKY1FqZixmn7IIg/Wra7XVE9wAQJURQCmnaIrXicKfzYQ52Np4o0gl02LMr4gVv\nu36e6K4IhQUAhHATEJKPiG6tRZ4jZC+HODc7NOk7JF2yLaUJabi75PwDTyKf2czdtCzdA8TRDxF6\nENih+8Ldpz7/mQF3heQEEt+63NF6voNp4Q/OBDgFvo7oeeChSM63ER0BuVI7oxHmcydljpVsSqEs\nHaAiKmuvazRNIqMsvJItaUdUEnR+OtF1Rua9i2gBzJPkIM+z2Qy7u1gs3Nrmubt1Wbq4yscEY19Q\nGRRWIx/mzoAFcAL8aaJf/jjAgI8CALyTaB+YJMle2D2Hh04aON3SO2k8BvPI2o0kI9JFSPA4B/bb\nvMe7iPaAnSQ5HI0y8UDlzMu0a7H+Muq6KFAURDRpGgsYY0y77W34+088hv460OsNc2XMNFj/01OM\nRrDWxc5N41KCzz+P83NcXro4oGlKY8Q9b6JaXx19EEmDkqGwfYfoIEkWea4CForRkYIsn7IbN02i\nNRHB2gCHna5H/wfRj25ZhywMxQ4ObCx1l2nGYiOWS6e89LlfhwQS68gYpijK6cQ64gVvI7sEGxzn\nliQOgYJ3D1f96+4obFtMuPmpD9sIN74yCHg90V2AiZJw98BziiUKQBiw0N83fIxfebsFBQMGPEN0\nAMyVmhDlSkmfJQQZvh9jUDJnvaLWBPi/iF597V099Uq2JEiZ797Fk0/iqadwdORO8Xq9SXGLvtbX\nPSRK0RZiLUQDk+s9idBQiyzLpKTm6AhHR05hledgdnvs/BxZFgoqKeiMfSASdMYhu758YartbgEA\nc18GlU6n2N/HnTuuDGp//yoAMEZ5tzTpSQNzXyVU+df2DNEuMEmS/dEom82wWGB/H3t7Tnsn1bbi\nGlxe4uICfhy8a7dgbQdjJt47OHtULmgTTFhbGjOVg3F+7lyVonB5SFF/np/j7Aynp1guBQAqrUuZ\nSMVch7kcUW/CuC0B9VLlHyCaBSm6uKKzGSYTFykLEyVYWJYoy6yqxlq7WSjACGja1VhHwGcQvWHL\nOlgflLRornAUq2rjJJ6e4vw8fE3BgNraJgKA+KeJpgAq32xgW8hlA6c0yLnJ/yLuYYdwMwbM2n/9\njhU2PRBKh44WxygoDyDCGKEjZOVlE8rdBQV94oe99R/k+jiqyUqlv0WSzNM0DXEMkYhZM2NkSUtj\nEmbJpXV6WFrgi4g+BDxwY7+R6A6QKDVOU0gjk709HB3hzh2nrZpMYC2WSxiD9doV/cXEmk/ux6xa\nP71xxe6KiYRZmk4nEywWODrCE0/g3j2n78oy9wASXhOFZAB8xxGZqBEUVmnERI1fJP2cX2QA8KtE\n+0SjNJ0HFXy/DGoQAOralUEp5SQZ7eAx89Kdlff+BGZGgaO8c8dp7yYTEDntR9gcnpTIra2slZlw\ngaYMHKXor08f6bsLj5Qwl8xrradVNV6tnGMiDyNsqTGb7JlPBmiZRe5HvVe+GW/80Q86Krtpui/a\n07097O1hscB87uBHrP9yiYsLLJchXydhUObhMNahz4HDIdoNcVaNWRuTSqwjYU2eQ2v3CkT++Pzz\nuH/f3bcoxAKWMn7WB0y6F+tQ9Em3h1whbnBetnzNy0ucnUEprNcbEc7pKS4usFrFVniDQ55zixMw\nto1Dww9A1EXBUHBQ1yBCWeLsDGdn7u4CQlqLaqVp37qDgsF9/u4k2UvTiZCcwibFE+2bBnWdN01C\npCTOaDe4jvubDr7QfnpfKZWn6Sa7IwXeu7vOwZKARoj4KKUxSG11MJv8rObRlafprUSHQJYk8yxz\n+i6pp3nJS5y+SyppLi9dqYdkAuRT10mSOIVVW9+VRDBgX5hy649rAJC02FR8BwGAu3ddGZT4DoOw\ne70yqMyrMt5JdEA0DtLvUG179y4ODlwJkiT9xOb6QyInPzVGiXfQ096Jd1A+klgtjAoorF1pParr\nbLVKJE8lprDjjPu60KYsl3W9MqawtvSj3qtoDEsYj85tWVvg3PaAUZIshHOT0jPpPBEi5WCghZ0Q\nXkI0c9amERZ2Qq7ZUF4kMF21tYXWO1WF1cphrWj/ZdlFdSOBztlZCAJk8HrlA5064rvCB+09MHht\ncEisfwi5ZjOnPhLmTXbCc89trHBZomm01tWVhJtub8KOsXAxELNmttYqMUAxCoq7IyKogIIRAlUe\nBQMCNVEvivjuB3k+khpjieoCySlhrmgxyzKp63HTWK1l/qVmHgMNIKMvdoBDYPWg4jKpL0mIksBr\nhQRGFHk4j6rz078X0x4d3M/uSH77Cvs7BlKiPElGkkeUCODkBE88gbt3nb5LXrHUeUiOPSR7fIK9\nEzTHOmMDzG8jgBu8fpnoEEiSZCQ5MXFFDw6cJOPoCOPxMADEooh28EjtQxjySCnRVO4i2rt795z6\n++DAia+FlGR2dkE+ZYm6VtKnXhR4kYMQB4mPsDPWwhQzr5lzY9K6JqUWQCacgGxNMb5BDF6WZVWt\nxP3Xem2tDCKPx7GWvrciR6afo0LZieTr0jSTSFmE8E884WQwEilLKkJaDwUsbJpU60S8JB8pJ1H7\nVQm5drbEOilQWrvWelaWSoSVYvTF/5W4J4QdEgGUZVPXa60La0OsU/c+1wTexuNQaW3TNFmwv6K5\nlJqDoFY8Pe2Y4CLGoR7b1vgV3haIbKaHW1s0zSwwYLLrAkVe1y4SlbR/hIKlv/sgBIbJE6+aTEaS\n/5SoTnxw8SQCySm+BVHKHMqbc6BuqzBnwD5wuX1J/wXRJ3hijUK+Wuy7bOOicMmewGvFrJpXspk2\nu9XJcAQrPLnScnX1XSJFlbLKnR0ohaJwYqTxeCOvigIR+JrKvsgqKKxeoFrrj0cAyGS2dQgehYwW\nXWBIzw6zue5tWYCJbFsayD1pYAokSdLS3h0duT4EBwfOKbi4cBShOE0RR0lKYSgyjXUX+cMX4Fz6\nDZ0xZ9YqrVFVhnlmzKSukyDI8d3fqqYpm6ZomlLrQuvS2tLakrlgLqJJTPKPmMwNLT8B/ArREZAl\nyUwcpThSFkdJdEfn50hTZzIEC4sCVaWUUr5KYDBfJ5FyR4wv4KSYXaxTVXurldPklaVjBkIHHhG/\nr1Yu1mmaldaFMSHWqaMopxrSCA6+g+8k+iRpQMZcGrOq6z1xAwXkyhLTqfu3dKOTTgweAIpAuAkO\nSZv+SBJWXwN+aiBlrjwKOoF/aPYn5JukfAQbPA8WUNClfKIuZuFn+Nbj6dThunhRUmAceEVJMkme\n35OctZCcQJwCjcX426orRoFYIzLMSaj1lQWcTsHsuJeLCxdRSX5Fsjtas/BaPT5NtzMr5E3w4PVL\nREcAlEpFYRW6+wUNqISYUmjSFlbFxsRGEi87pDPObiOAG7xcGRQRSZ4qFoC7o7zFnnp1oNQBdBJx\n/eCRiFKlsqC9E4JyscBi4ar/pcYq9gsijpKDCN0XnaHn6wXt3fWvr2T+bp9qToSHFf/UmHFd52ma\nKCWV68ZabUxjTG1MpXUlZkjcf+YwhSpMo23apt/4RqSOc1NqlCSpVEItFk6HfnKCkxPs7ro8pKiP\nlstWyk6pTaTsHaUO85YBpuepSdMOMK+tzbROq4qIFkGTF4beBCFWWcaxztqTXWU0dCX81G3st1ua\nAv0t5h/1veTW1i6bJi+Kqew06UAXRi/IU4lSZbXCel1U1TJ6jA7VFv6Ndshl2g8g09UT5sIYQUk7\nFxcAACAASURBVMHdGAUvLhzbJncPJWDrtS7LZdOstS6NkTdeDT3D5gok55NP4u5dV2XdITnFK5ce\nG1onkgJtZ9HSCAOaLf7NpiM0c23tRCBcYEYYrdXKAcByifv3nZItyu5UQckWwUDMrXHbz9hqtog2\n+q6Q9w7pFq0duPpYtqXyYrZtXVk/Ckn8gKnRLQDcyPUviU46oohO5LhaodpSAuLjRx1FjvHLM+3g\nEUF7F8oCg+QxxIAxtETycwxJ7mw71HigAn3btfSnSDGztcZLQvMkyZom8Yyk1CeLGClMCHHObHsQ\nuXw67r+0NnoT8xuI7sVC+JCvEywUuoAIaerY0jhMDq2H2vk67nGmshRxUmQF5ADL8HpjVNMwkWae\naT2uKge3svhaQ+u6rotOrMNceLQLsY787Fv/bc544Sc7jozJtE6qCkRT4bjW6005iCRdqgplyWW5\nqqp1Xa+1XhvjnsHb39LjUNV2O+QfnZxQISEv85pZUFApNZfNXBSOpg+m2ecnq6paVdW6DT/xfeUf\nAQVfLSgeOkyENhtCcgoSCNUWhEZJSKYN9NhIvRqy2ZJW2RBrxkzE95cchlKugZVI7FYrnJ/j/n2c\nnrpylqqyTROUbA0QuDXd5rXQ/rktw7/ZjR1xlwiQRN8lIYjQel5jBmsbX1NptuiMr66nuQWAh75U\nvMqhDComRrV2juFAON3AGNMrg+rXxCofZ5CUIHXkd3JHsXex8C6Sn8NvC/sgjjJ9+FTwqc+RSoWO\ndKFw/UmIBADCjFzjy1UaPyYwHvK+9n3r7NDAkMoH7EKgpSFfJ1Y+wKEY4hgOe3FYP0zmoc4TcTx0\n7gEgZU6YYYyt68ba0phxVWVpmjrjw9pabUwtbLt8tsc6hR9F0ol1fmnLK1iLN8CcMSfGUF1boLF2\n1jRpqEXwe4Obpmyasq4LASHJQ3gEij9FGwDCk3SuFZAJClq7QUFrZ5KNkFRkkCc1TVPXZdMU4QGs\nFfgpomco2owfA47klETayQnu3XMkp9a4uHAp7ouLVo2xN/6u0ZIP7Drk3ngoCAi8VmltofW8qjIx\n9MIfCuQEjbXI2KSWZb1GVa2appBX7HMbHXarvrb11/7nJo4Uc3//PqxtNVnqaMwinXHjAxHTVhvr\nNuF5CwA3cMVlULUxk2D9z87c21ouoRSOh/7jLWVQekgUobzJ3viYQeN4fr7ptXl25rZmW3tnQgnS\nFhU2R0dl/JCL8K3MX0Gkw4Iw10AurVF8f7rQlcFEnXkaH/7HEcDKc8Hcm1q+9NaZA4ETNzYI1G1Z\nOq5AsDDO14WQqx11dWKj2GSE62uZv5XIBUzWun6rzKW1uVKZUokHANeLyQc68n6rdqyzjn5yz/o3\nV8ZbEshnzMoYWXMRJo3SNJM+P4C1Vlvb9HCo9O5/H4dsL+Oih1I+goKZ58oFfkpjRnWdSz0UEFCw\n0loeQHxkyYGXzMWVKIgwYECkvfLJMtQ1jNl0WAmzz4IK07+gbT1ls6HtLfGHkvS+MZdVdbBeOyST\nbLbEVaK5CrzWagUJrTyshvR+R8zWETJsuzYl+oFCkNMtAj+RmQV91/37rfR+09ReYTWYWu/rux6t\nP90tAGBAGgjUzEUIHgNHWZauDGoLADTby6CaXhmUiwyMScQ1EJiRzSEwI1qU55/vq7+r4B1cQ/n3\nCMt33y+FG5zNLM3WUy83immo0PiojtpRBLNYRaclHk9fAr/cHiVo4XsiCu6KryQFWRIpx/k6WQqJ\nlEO8tV0IP7gU5/7uBLC1mrlmHlmb+U58blCBAIzMXfF6m0B5F74j6Woo1jFRrDN4nfneqIkkkIzR\nzJW1hdZ5kqRKKT+1ylirrdURCMU41CHcmqHH6NNQL2f+diLBSBLGT2thTkZJkgoKyp8Sn0P8my0o\nGANheOOvPjlx9KZks+Sn8JzGYKiPUJz/tERSDdDXU2wjOQtgKul95pUxWdMkRbEQ6ZqwiEHJFurd\nisKW5aqqVk2zNmaT4Gnr2SqfteIhJVt8fQ/RJ8pxYC6NKet6LOn9+/ddHaXs7bgMWIoNVyuUpa1r\nCbCCvqtui7uaIenHbQTwuFcog5ITWFXVaLVy/oJItUYjKIVPHooe6lqCxzgh1pEGxp5gwyyu1iwM\n+ggcpSjkgvbu+edj7Z2WneG5pmZIA97Rnj7s9f8w/1Wi0lsNN3gvakEaZ9tsewht3WYhwm/adhvn\n83bUJd63a7gftx7SeiNJDEvho3U0DWvdz9fpXqSshiLl5/xLD7nu2tqcSMgusbzwnWoEAxofEgXH\nMBi+lX+/tjeb9wqJ3t9n/gY/+cc1RZA+d0plvh1N6JYjrcGaiHOrIv698CC0bmeJAgBcDD3ARYS+\n7O8+Uiozpo+C2jN+suAxCm5j/FrdwiWZIWlPyTNLSCfEt+e+heQ0fs3NFj2F2qKBufRcX8aciYNF\nZJjnWuciZY6VbE2Dui58gqfw4q44uxOzW7Zn/c2gNwjUQCaWxJhV0zgAkNIHqagP+i75f8lHApGm\nWYeCykjfVV9b33ULAI9yVT54DNLAbLVS/TKoQQFlRxvupYGdMqgYbJwCPZQgCS8Zqm3jSYTB6tX1\nOhJfV21qsmnDzANpyiuuDwN7EaUTJo4mvZnyMQA0UR6ybgszbDTTZhVNe48LsrhpKAjeRf8uABxE\nKZ1Iua5LYypj6rYQPq5FMm0sjCnjVzO/lGgWIZN0GM18PUF3krgvdGqGACCQAzEA1IOtw3tBgPUp\nU7HvFZF7DEBFJlgYOcGhJsKh0kchsf3lGFyBKlrzTrTHAbrEuPu7p/7uiCaWSKTVv3tAwbr9xlv5\nT+FbLi7A7JRdQnKGFKgn9yTe6jeUDZ+Y5Ow0ufty5u+JlGxkjK1rbW1lzLhpRkmSJokIxoxn1Wqt\npbJPXKvS2k4+o/D/7vdcGrTFf5v5R7y+q7D2smmystyN9V2SYBf6N1T5FAUXxdIHIh19V/zRvUBE\n3wLA419SBkWhDKppVFEsiBKhC6NefQNk7hZpYCyQiF9YySwAcFmWO6uV2w0BZuIZsNL8fbVCWS4F\nZoyRPVpHCvS6rfxDTxLzUNfPMH86kXQumkeT1pP2RPvYwWwii6B7gyzCwOsCCHX8/4jojwGZtAAz\nZtU0c/GGRIpeVa4bpQCw2A4xGatVKMhykbJfjSuE8P1I+cPAoT9RTZgsyJy2I4ZO9qIPAIOxTn3l\nGJZw/T7AHj/kvxpLm2sBgP5qt/sDV20GxrQzLuE3l1vu/krmv0HUxFPnAgrKIkRhUBievg0Fq/Yi\nvGI6ZWsp5D+DEHO9du/3/NyRnKGnbCA5o+i2H9vF+c9su5ItYYa10jaxsnakdSadWjzg6ZBc8VF1\nZW0lx9PDaghubC+9r4FtDUFL7y3l1qZaJ1XFRLuyGtJWXY586D9YVbWIu5pGznhMQ5XtmsqOuMsC\nb7ktBHv8q1sG1TSiKptpPa0q9862AUCwy1EZVFwJxW2lSikwo3Va18l6PZXouCwdQyocpSj/iqLF\nUUZJqrLnGpS9JNUj74ufZ/5TREtg149djccLdyx7bBG4TT1xFCWUbT3MS5l/giiT1bB2Vdfjokgv\nL12Obr3GZOLOicgEwyyU9VpX1bJpirj5RBsI+wDQZ2x/jPlzieb+4aXBVtabKcg9Vie2fXU7VrCR\n0728xjr/c+YvINppr2HuC6BUPxAZGjURUq+DIVcJXNEu5llgz3dqqnsoKCrMzt37i1C08z2bpLrW\nEyE5Jf8pJKf0WZJaM+kpG0jOujahw8QWkrPpVdejl90hQIvEwPNmpbW5MZlPbGAwu+Nj946QIUR4\nthfhbbtW8mDMmbWJMdQ0kmCfNs04y1RocGstpJJGJF6RyLj0Cfb4YUKVSQeKbimgG7i+gvmV7TIo\nBrR3TiUpR9sAwKsyqiFRRF+TVwJra4WjJM9RkpQgxQr0pkFdl1W1DhxlwJg2R9lXoPMW7cf1r7cy\n/wmiC48BI28cY8sY5xh1NImbIkok5EKf2+IopcxrY3Kt07LcUyqJhfAhUhZFUFGgKGqBQxHC95pP\nhPCrX4/drxv6cebPJhLvddYjuzret47SGHEw3vmyxk+2uqYw44eZP58ojMGa9JaahmRUTfRliwjb\n4t8UW3b/yrv/M+a/QDTzfzB+0clQGNTB+9KjIHq/KULMiaT0z842Qkwpp5dXLCpMITmLAlUV6stC\nh4nOT91mOGkoqFLA1I+Qk4qwEVHGnFo7qGSTHFIdMbcdAIiBTUcOzRXepCvUYlbWstbyGEXT5KLv\nIqIw78+YWmoqvQJVfvbFXeteh6KrZWa3APBwV6cMynpp4KhpsiSRCc7DgB8yNm0VfAgeO6qMtSjQ\nraWgvdNaqm1Tr70z1jZaV/5Txhxl1GshuAbVUL1V+XgL8j7mP0Z0Bux6w5T2WCDtTb+KDBbaIFQB\nvzJkDUUIr5glUlZETLRj7ShEyqESSmvUta2qQvoOeTgsIilkBxGvU44L4D8Ah8Aa2PHmL4+ML3on\nvx6KdTruf8x0Xef6ELAPlBHW5ttNcB8AeOgxtI9C3vmgJ/kd4MRzOIUPAtI2Cto2rRQDQNML+Czw\nxUSltSutJ1U1WS43JKcIYEKBcYjqJP/pSU6hYmItZiequ4Lh/EHmLyHSXo0qvNYoSmxsltQX3Maj\nNTpKtnUv6xucgF/YvrCnvgQ9AYhZetvVvuIvDen9MPZLRJ9eXlV7n6aj7zLtCYAPlJndAsDDXWc+\nMxlMsGydnCjVOiHaFgGstgePuu0syztbi7lklpSXE197mHFJKmZjTGNt7eV3le8+1legr4fqj/S1\nndCrrAPzlEgasEzaxlG+V2dAMbVlQrJB373lMVZA4guyYiH8ROtxmmZJkigFkSGKCl6w0CtuQ7Dc\ncZTKXpn0FZHy+5j/E6I94DL6jlnP+MbOb9OGuhgkxDQ87LK/mfm/J5oDhU+65FEQgF4gEgOAijzi\nGKsaYHU9dvgdzP8t0R5QRCiY9VBwEABs2wcPkF94MUVWVSpJRqGL+HjsSM5QGSs1wGW5LMtV00hP\n2SIqb+4Edp2GsnZLZuUEqCIebKNkY75Cydb0Ehs8RHjWXm217foW5r8rfbY91+RkZkqlRGkbhEyo\nqZQoxAcinfR+1UvwyLv4hdt20Dd1fTPzV/bKoEbGZESuDGobBdQLHuW1lVs4BFFrkNfeSUfGzJjM\nS7/hEUj78S9uZ/QA4KGk34+YHpdSTKKRjwPyyELFABB7xHJULoHf3L5BL3yknDCHgqxYCJ/ESxGw\nULJ2kghpS9FjAOB2sfQVq/HvmI+I9oEZMI8SHh3/t6MrpSGzuy3WeeD1r5n/Sw+0s3bSpZ91Fxtk\ne2JfjsifAnjrtZ/kXcz/OZHMmZpHSH8FCtZ+Kfp3/zygYF4xp0JyFsUO81Rcfqn1RVTrV9ch/ylC\nzG1RXTkkxBwkOX+K+XN9ZqUeSmKF18rtgxmf4nUPaUJ6v9he3R0rrKw/mK6lCpAbE/RdXiTFtl1Q\nGXOMwZUset9a+5KaWxnoTV6nfnFD8Jj7pJwc+8kW7qgPAOWQNFDe2aUPnK2Qj8aMggLdewc2VqB7\n8V/VC1Flc8S7OZzS9Y2uDHsYmIRUYQQASWSJ5MuugP/woEPyrJ/O6ITwHgtLY6Qga6NCCV6ST9nV\nEecWC+FXQ4KNxq/Stus5ZgD7RAEDsnbG20ajF/ruv/Gk8Lsfwx37APNLIgwY9YIAG/UDUO2MC3oc\n1Dse8kn+DfOTRDvAPEKgJOp3FqMgrkTBtS8wTo2h0FJQ60lVSUtB2U9GuO+mKYMQU5QU1sZpz6LX\n3yJ+udss4I8z/69Ehc/uxEq2GLT6qBbOV5zdid3/ylMFV1//iPmlRNMINsbMGxCKRp5Zbwf66f0Q\nAWCLvuv0FgBu9vpt4BN8fk9ew0hahnkbN9mS86l7jRAwFDwKLXsepN9AwxykF4lvt4BQgNPjKKsh\njrIPM9VQzvMGYSD1VrJjKCtvTK9zvZL5K4kCQS/KPJGip9amkaMk3Ye0nz1SezjsA4Aeku4011uN\nU2ah+Xaib5dFSdGkZ0FCrLME/u1jL/jvMo+IdtpUTCcbkbQ5N7RtmQD/ex/pSX6POSXa9xgw6r1c\nEzVl24aCFbDyiTTR4dim2ZCcSkmHCSE5dSA54/ynF2J22mzYISnOFQKn3wbuAquekk0NKdniCKDe\nEleJTbi8Nrg+CyyACmhiicHD67t4KA8kNNQ7bmcC3+z188yfQ7TwryHeNylAwMkWKiMGgHJLUk7e\n2VuY/zKRjjjKChjJLGyJM/x42CsU6H3XoAMzL+i8UL65bfecL6hxjhLzmDkjyoDEN/qH95KMh8xt\nkXLdWw19Dfd/EOHWEd+VRWUQ/VhnDfz2zS1I5R8gj6xw1ou31JAnWz+q6Q+Xjui+eYQB6YNQ0Hrs\n+TXmV/j+rK6nrGQ1PQMeslytqC6QnECnz9L6kYSYElH9p0QHwMpnd0Z+Dfup9SYi1gYjG9MrY3zg\n9S+Y/1yksJq0FVa0Jb3fAQBskZkVwC/+Ubf++Kj0On0t8/9CNAXKoTIobAeAyhfBdnSQNiJ/5J29\nhvkvEk29x9QRn6hIfG2HOMqyzVF22EzZHC+W5lDfx/xFRLPo4asQcjHHqm37IEepGgJdWfaHTZQF\nhBPKq6+MlLqt33/BFjng0Dgi3LIeAMR511+/uYfhCAbGEQqmbRo9zveUwL/zDyAMiZCcwm7X1ubM\nrqds/B+GJhNS3tzOfwaScz2US9PAS4HXEZWeca2BL20vwr9lvhtldyZDEq/4b6qhyMZG1v9XH3KR\n/z1wAqyAcksqor9dgytZb0mwC9l4ho+L66PT7Ppnmf+ML4OatYPHbZmDWBSxTZMXK7J/Fzj22rty\nSIHOQ+0W4uob6iWpgr37yIvqHf8BcOgFhVVHA+OpUvQKjztS9Kq3Gg9VkPWHEOs8PuGWD9VjV8CH\nX5iHHLx7x3iZoUzPtzN/GZH05BECs2bOfVTXbbMR9fKrh2Lc1dBpenmbCheoWAKvJnoOqIBX+KeS\nxTmOsjt5+yvYKMGj2sVl8Ua6BN7/8Ov8NPOfINpr64yvKDQJoa3ZIjN7WBrqFgAe8Xoz8ycTLXuv\n7QoA6Isi4nd23s4Q/jLznyRaAOWV2rtBlUIdFcLEOCFb5wJ4z4tqc/w082cRzf23m3TioS2RciyE\nb3qOUsi8rYA3M7+VKET3iKoTCmDpF/Zvfqwu2scCCD3s1e0pK03FheTsKfH1UH1ZGZU+dV7rdygl\n6THtU0ET/xkDE+A+8OVEl8Cr/MM/yxx4rUlkggd5rdjnkF30OAfqfcyfRLQALnsKq7jKL97YtL2k\npr5ebcctANzA9QzzJ7Ul8Nl2Ckhd+c7OhtyHtzP/V0RzYBX5JllvZ9h2Daptwwza9m4JvP1FuDl+\nhvnTiETRNIsOSdom3DstGaqer9QPhr4WeAfRrs+mIu57E2HAJfAdROfA13/cHK0X9PrHzF/gSc66\nQ38z05VtNupe/jP85g/keaiSCa1Jc+lf1OPHPgJ8AdEPM3cCmryd3RmUMoesxr+5if3wW8x7RHs9\nhVWnqL7TvLbfT0UO+Hs+nrboR3ne2W8x77YxYPCqtr+z6kre8L3Mn0Q080FAZ2egndq9gqPUj8pR\nfuxcb2T+74guI81GdiVdK+abokoo7hVkfZsgqycfQgMA7RtqVt5tHPths68g+gjwyptYxjcR1RFh\n3fjH/j8/Pg7wH/jy5upKJf62AuN+hfNrFoswIi2xNjeGjSmtzaxNrKVIWBmHxX+R6P+NFrzDa416\nvBZ50/+7N/qazpgBzImmbZ1xeOZ+er+z7SvgXVc+0i/5+mfdnmH5V1/M++2jP/DygpmIPuw908Gr\nHHpn2osiroMxOz3tXdiL1teUJ1tgxnhasBNkvJboc15U7/4dzP+Z7z40aTckQE8EbXurEQdD3wzM\ngblSU6JcqcyXFNioLLNmLoc8xwR4KdF94J89WkkXUQlkgBz1GKGF1/5BojOgAr78jzQS/E3gW4D5\nFjHFYHVbDAAdL+dHnnoKoYeaNNFsGmqaSdMkMmDdt2/pC+c+l+jH20v90WLVlsxE9KxHxFhjlm6n\noUTG9htbnvmXiSwwAhZRYibstxXwT4iEo/6KF+F++5iYeBy8hm1qwnXbqRG4/s1rL/cFM4CMaBZh\ngPzBvvJPDbkGzzADeAuR9t3SAcyANxDVnuWQ5MHfemE2wZt84btq++BhWEoFvOwat/515rtE99ud\nJ5J2pMw9R6kTR78K2FVqV6lZmqYyWFhmkjAra1NjRsY0xpTWJtYmzBRYgrbW8LOJXvcwy/WrRAzs\nAEeRZIAj61b5dgs7wDnwbUTPAd/0RwgG3kxk/HffAb4e0MArtpc3YwgAdBvXf+wTPxGzGSaTzTCv\n0EOiLFGWORED1hhDFLfLngAzYBc4Bj6d6Oc/NtY5GJPSR5+5V9kmQ9F/AfzOlid/G9EYOPZ/gYKL\nE0HpHBDn8hz4ZqLngW95Ue23j6GR9/Lm3vjGgW4Q5xH2/l60vm8jKtrTnOPRbl/cmWfNTETnUby8\njaOMg4wL4GeBtxBNgH3/m+iNJXmBmO5niC6AuTd5MQQ2kZZDat++iWgVyTO2XR9mFvnjrs/XBWMa\nNOnKG5FOXxcN/DCwmyR7aTqRYYQyBVAAQJrKNQ3qOmuaRGtlDIzhSGba4SL+DNGbr7FWHyQqRDNG\nNCbKfOMQjvpN1n6+Zniz8o+vJvow8H0vZhj4ANHzwA5wHO3A8Ea+wyPft24pb451bh0C5LV//I9j\nbw+LBWYz5DkA1xt8ucTlJZZL6dA+CpW01mbMsrYjT+sJJPcnyH/UjYlcGVHMRMnSFd4v3HbuANwF\npkQjosx3l5OkeuOzI1W02TK/5b6C6Dng+18k+y19UTxlRwn3a0TPAikwAmbeKY7nhEjV0vcT3Qcq\n4GvaeSpE8vO+9g7+T/17ZiEcGuDJiOmWvyDj9Brfoi5muic3wXT/BtEpsAN8AjDyvZIQCftCpe4k\nuu994OVEZ8D3XHnr4CVl7e5DTVTIo3pRVw38S2CeJAd5PppMMJ1iPsdkshnAJMM3fFtpVdeTurYy\njNeXW48j12kfOLmG4XiaaAScEM2VmiTJSCkKQxCZ4QfKV9ZmvhmZ6rUy/kKiH7qhM/lGIh2BWQxp\nX/wCHPt/TTQDPkF2YKTydMgHiCUaA18DrIBv6NHfxmfyYy/n505OcHiI42McH+PgADs7yHM3R/fy\n0vWXloDAGBiTWZtKnQFzGtk7gQHhV68J53/IV/OQj/Q00QzYVUr2WyZDN/3Jkf1WyX5jlvF2/f32\n+UQ/8mLAgBcHAHTisilwImYx5gG80ln84hkwBWbAGfANRKfAd/ZSVeHKiRKgaP+PHyRqgGOiOdFE\nqRFRGk07ipnurMd0yz++hOg+8Aj74BmiBLhHNCMaKyUVnuSBJ0zYEHlG2g5i5NZ/heifPOi+MQyE\nkCgGgKDWqIHXAxkwTpL9PB/NZtjdxd4e9vaws4PxGEniulGuVri8dLaDSDGPmBvmrO05jjyBsHhQ\nxc17iObAXpLspukkTZFlm4BD2GpjMq0zrTNjEmNIGCfmTq863UtXPsLGEwDbi3wO0xY7fS/ROVAD\nX30Th/+DRBq4Q7QjO1CpTNo8AJAuh8yNtZWodHwLhK8DLoCvjqxSX4j5lqMjLBY4PsYTT+CJJ3B8\njN1dNyZ6tcLpqRuq7pMB0Do1JrFWST8VZhUVMOfeBbF/iHagLwEQDH7MlOz7ifaIZL9lstmE5AQ2\nWNg0mTGp1om1ZG3YbLY91edzib71tya3AHBj13uIAJwQzYhGRHk0VjtWrQUeII0+GfClRGfAa4b2\nR937H58R+k+p3SSZJUnyIKZbtZnusBUegel+hmgK7Cm1kySzNHX7zzu8ytrMmIkxlTGZtQlzuHVH\nnnFNn7eDhdIlQgHL9v/+fqKRUos0nUynznYcH+PoCHt7bhZVGE2V5/E8ptzajDllTohSD1fBcxQM\n2MYgv5doh2gvSfbzPBmNMJlgPHYBhxzIunaT3eo6r2sigjFsrfUy9k6B9/9G9FMPbyDeSaSAfSFY\nvMqeo/mRweeYA3PgFPhaokvgOx7DGL2HaAQcKbWbJPM0VbITAvJZmxqTGjPWWlQ6ytqwAy3wDcAZ\n8PeGSM637+5iNsPengOAl7wEJyfY3UWaomlwfu4GhZalm6a7XiNJlFLK9w6JxZQBBkaABf5Hol96\nIT3ftxEJ8SLuXZCTBgnAD3gMfoSU7AeJ5kQHabo3GmE8dvstzE2SDttVJfttTERaM2Cj/RaX0N+9\npYBu8HqaaAoslJorNU2SNEk2ZtFa+UjHKzE3yquhqT2+8Tom4GmiObBIkr00HQvNneduaKXcTtyi\nwHRrDWvDCCTdMz3XD43fR7RLtJcke1mWBpK9J89AXY+0VlqTMRBtRmhsF+3CzyP65w95DAbj5XcQ\nHRCNkmR3PMZ8jsNDnJzgySdx9y4ODjCZAEBZ4vwco5FLBshzRs5jHKDEzuN0yxI9Q7RLtJskB6OR\nms2ws4OdHcznruV9mGS5XmO1kkG4mbDVzJqoYR75KYxCVe8CRw9poT5IVAL7ce6BSHXUrsyVb2qb\n+e+VAc8Bf53oVY9kDd9NtAPsJsm+7ECBPbFEIddS16hrqutJ05AxkMZw7R345cBzwIeANwAJ8Hqi\nvdEoG40wm2GxwOEh7t7FvXsOAJIEZYk0dXHAbIbx2IVcSQKZsuUbDaE9NjIBMkAD0xfMAryDSAEL\nr15T7XxY3ZMAfBPRKfDN117/9xPNifazbG88hsS4OztuEZRy3oZMThVQJBoFf9/ahjm4NWOfHr8F\ngJu5xCzuJ8kiTbM835jjwANojabJmyY1RhnjzkPU7i1WQVxtAt5FtAB2k+Qwz7PJBLPZANNdlhum\nu6rGgNXa+AHZOuqTvgPsA3eBTyN64BCr9xHNifbS9CDPaTrFbObkGTLGPcgzvEIjE3lG/Au8AwAA\nIABJREFUGHvkZ68HecYR8FlEP/PYHtkESIlmaUrjMXZ3HQA89RSeeMIBgLVYrTAeA3DnRA5JlqGu\nleTQxH/0HL2KMCAH5r23sAtMlNofjdR8jv19HBzg4ACLBabTDeO0XOL83DFOAKwd+UAwBVLmzDun\nQjpJ4uGa6UrJPdwlmifJVKlRCAE9F8wy6zyEOJHPEa4vIfoQ8JMP8wqeJtoF5klymOf5ZIL5HPO5\ns0TigsgOlEUuCig1rmuXY7dWkC8W6iyAPw38DUAplScJ8hzyZ3d3sVhsqDylkKaoKuf2BvZDSHAi\nlubhvQcOMCBv88YzAe8nqj0Mj3wiBG0YltblIZsVPl9O9Pw1UrJPEy2I5mm6Px5jZwf7+zg8xMEB\ndnddgKs11mtcXrr95vdALptN8iJtknN6CwA3dc2J9tN0P89Jco9ijrMMgHM2y1LSj6qup3XtVGtt\nczwDKmAfuAd8CtHgLKf3iN1Jkv3RKBMvYH8fi8WG6Q6T9gLTDSRALh00I6Y797Z4DiyA82s4fXtE\n8yTZH41oPsdi4W49mzm3OpZn+Ogn99xXQ9SRZ8itDx47Kn8L0RGQKDXOMkwm7ngcHzvn8eAA4zG0\nxuUlmFEUuLhwHmvwHJXqm4wODIzadnkCjJTazfNsOsXeHu7cwckJ7tzBwYEDgLrGcomzs4140Rho\nTcakxqQyLCXiAMMbEeH8nyW6uoHdM3HuQbxgMYiRz0Faj7XOtFbGkLWBUOt0GGyA/4nomq0lP0g0\n9bmWXPz0/X3s7ztLJIN/q8ptgzDU0+daGsG8nlBnV2CJKEkSpCkkuByPN29Kvpog3Ja5TNwbBRFi\na4rooJs1fO+SnB/RTKlpkuRBAiCZHt/odMM0thvKyj+uDoWFXZD9htkM+/s4OXH7TRhOIlQVLi9x\n/76z/sbIHhAiTnLj/ej2FgBu5tpN04PRaOOz7Ow42XLgAWT2aZKIWHdc11qSpUAcmolN3AMutvDO\nGTBSapFlo8B037kDyZjJPhCm++ysxXRbmxvjHAHPdMcyCfHHrzA6Ym5GSu2Jw3tw4Ej2w0OXnROO\nReQZYvI8yR7kGeLz9kn2KfCpRI/cvnQEKKI0SUZZBomOd3Y2nuNigdEITQNjNsAspt+7zJJrBlG/\nPijGgGmPcdqRl35wgLt3XcBxeIjZDESOcRLhiqiP5COknLVCWCufroyp6vH2AZbBD9ghWiTJQZal\nkwnkI1ycgE3QO1VVUtfTpoExbIz1Pkcn97C+9iswwEyp3TSdTCZuB969i+Nj7O875Gsal2sZjeJc\nSxJ2AnMSpb5yH/18B/A1QuCIR++Lfp1yt6rcHpNPXQt9B2NgbWgOYaLkVmcsaHiVN2j43ku0INpT\najdNxwGDBQCshbWkda51rnVqjLJWbU/J/nmiH9uy/gTkRJM0HYv7f3SEe/fw1FPOv5lMwIz1Gqen\nSJJNIB72m1Juv/U22y0A3My1Nxo5x/PoyCUeZzNkmeMBYtWa5Mesza0NoVkwx8EhWgzNen4n0QHR\nOEl2xe4cHuLePcd07+87prsocHbWYrrrGk1DWifGCEEcJ8eCLZ4C9fbIQwE50SxNR8KxHB05ecad\nO1gskOcwxgGPxD2eAkbTZFonSilm5X2Q1P/M/fd9HHmGAkCUCj+QZQiZidjWa91yG+U7RjnJbZ6j\n/EbSNhzCOE3SFHIgBQCeeAJPPYXjY0ynYMZq5ZZFiKDLy0AMSrqSiCiiquN0paietlnkdxHtATtJ\ncjgaJYJ2QgeLzxEYmNXKfZRSwFhM/xafYx+4AD6D6A1XYsDbiI6AXKkN8gnVdu8eDg8xnTpX9Pzc\nsW1hG9Q1wg6MVDodoc6GwBG7X1VYr7FcIs9R125Vz89xcYHlEuu1GDiBgcYDmxn62HZId1PMT5AA\nqMGUrJy+qkJVjZuGtEYvJRvD8GcSvb63/m8hOgQSpaYS4ArDefcunnzSORzjMYxxYXcchXuKzG03\nQLZcnCS/BYCbuTLxhu7cwRNP4O5dHB1hPnfvY7nE6ekmLhN3RuIya6U7btL2iUa+tWGHGxG7s9kH\nR0ctpns8hrVYLjEabZju1QqjEcoSSimlyFopGJEUdHwIhYLYGfp2byK6C6RJMpMItCPPEABoGlxc\nOJMn51b436pCkihjlLUU5eU6Pq++BukxeL2O6C7AHc8x0CDiOcojiedYVWKMoLVLzg+5jaYNA+Fp\nP5Xo7wLHgBLGSXLOiwUODnB05KKiyQTGOM3icrmxC8E37FHVMRuQ9AKOru4IGCfJXp4nwgYcHuLw\nEHt7mM9d8ll8jouLOBRLmfs+R0zC7F2ji/gUSJWapGkSI9+TT+LJJ3F0hOkUANZrZ/1lGwgIbbFE\nHaGOkKJOzSKGTLwZrd32Xq9xdob793F+3sIAYyprZVxoQILwCXUG6uYMnxOApemhpKxFAhASIRKE\nBQlAkqAsOynZIAGIK5b7qO96aCfJhuGM99vBgQtwkwRV5ejNkCAJ+6295Sh4TrcAcENJgHnrMBwf\nOwAQHkBUa6F+Pc9R14lSSimRSKq2LQ4cfWwC3iqOQJJMAgAEpvvkxO0DrTEawdoW0+0TZdQeaU8R\n2R3b4n6KbAYkRHmSjPIc06nzQY6PcXKCe/ewWLjUXJY5wBMHMGxBkWdIqbp3QNA7/I8mSE4iey2s\nq/M6xXxcXIDZnY2zM5yf4/ISqxWKwnEIxlhrG1HmbHEhbfSo0r+FiBKlMqGqhXSSROh8junUeWR1\n3c9SOqKJyPqZWXGcgUgXb7YwFQSMlNrJsnFgYEQkc3joACAo5YWXE1da647PEXiYLAoBJ1fmY95I\ndDfkWkIq8ugId+44p2c6hbW4vHSWOggE/E6gYIyiWwSHNJVkaeCvgvUXfiPPNxv7/n2HAasVyhJN\nU2otEyXDtLjOR0fOBz12VfA7iQ6AaZJsQn+RAISUrDEoik1K1sNwnAgJEoA8qlhe9KJw6fGQKaWy\nzOVFRHwhn+nUxRxluXW/yR4jYuZ4v/EtANwkAIhfLOpDAQAipzMJCfrgCXpvCJEko594tFEmIAcU\nUaZUJsdvOu0y3RImSzDYZ7q9TIKJ4PdBJ+cpN50NvQNF1JJn7Oy4++7tYXcXSomcxjHR/jtuNiLg\nNmKPZ6eImX2EbHA8L8FYm4jtEKIgOKRKOefo+edxeoqLi2A4oHXwHDtuo47Gr9voOQXKlFIuXRlO\nXVQM4VJw4eNDjQ7jZLbwTuFddKRZv0J0BGRKzfMcIj0Sn0OoJ/E56trlHoQLqioXh0U+h2p738kW\nn6NzjQEiUkrlaQopeggE1GKB3V2XbBcvRPZAXJ4iey9Cvg4GECCTI1dNMxPrKUymcEqSURNgOD93\nRNBqhbLUdb02pjRGSo7r6BMAoL/lHuu4A6MkWYQgLEgAhImVVFycD/Mp2UQw2NokKpCMYWDeftqf\nInpKtoQcJdly7aIfxyuET2e/DQW4Yb/dAsANXaH0VBwByQQyI01R184rjOOytlkc1J+kgPXEaGC6\nk8B0B5q7o4frc9xDTHfH9xxkuuX6RaIjALG9E7c3vnVHmNEz4vF94wcIX1lOwvjhF94RqcwydnxW\n11ivnZMo1lAOZODinn/esQdFgaoyWpfGVDKMcIv/iLaiHGFEiQC4JDmFsBbOTZjf5RLLpUOaiKqG\ntbqXrjRt3imY5lH7y06AVKlxmqZCO0gIKHmgO3cwn0MpF2KKsyw+h48CNwxM+xOHnnZ71ZtIGxOl\n0iRx2yBWPIctHUIxWRn5h183s2UnyG+UzIUxq6YZF0Vyeelc6fXa6YuYN8SmNAJar01ZLpum0Lq0\ntmSufA+ceLhYNeQ3PPL1bqIF0ThJpuL+HxxsUrKHh5tUnJQrh4AmpGR9IkRFoX+nYjm8AilesyFy\nkhUO3OZ67Q6+kH5SAdDZb7LZ5NNDglsAuKFLHKKgARVzb23LEW7zcfJebbs+NpwEiszxpxJ9GXAM\nWCKnMAuHTcSFshvEBsVMt2wC7w5oP4J1m1IiGII4CE38sw3IM4ToKEsnegm3lgIr74nYcOstbkg4\nBo8gz5AcWgpU1hZaz8T9Pztzid/lEuOxA4Cgkj47c/RxXa+bpjRG2INBz7GJuLIgg9Fiy5hTMf2S\ncRXOzRhXsHpxgdNTRzrJsWwaaG2tra3Vbaq6QzqFQDDWafw80QmgiEbigAefQ3IAQgEBLh8juYd2\nNEYRJ4AeHdz3OeLrR4leIjsw3n7BGMk2EJ5TGDYJO2KhjrW6vf1MDxJ+yNovNiZvmrQs95UiEVAJ\n/yOZ1cDvFQWKoinLVV2vmmZtTCEA4CcQxJ+Ox2OHIOGhVGepUpPAyIeU7JNPupSsFJ2IIjZosoME\nQPL/cM0CVdvnkzhs0nae5Pignx2RsFsC3PNzR4tdXm4W35ha8iJDoa25BYAbu4KVDwyA7Hsvwtmc\nBGPEJ5JWWX0qICBBAkhn3YlnIUwA7c5WOD+HtW4fxEy3qOW0hjHGWm3tNo2EaWulO3S8Fdq6L8+Q\nbd00Tl9/dtaSZ8itrW3E5/XdwXTv/Mfp6Ie9xNdLmAtrV1qPq2ouclvxFkULITG4dA4Qx3y5RFmu\nqmqtdWFtaW0FdDBA/jJ6hGnQb1TGpKK3kdM4HjuZSpz8bwcc0Lo0Rho0dc5k+D+p3cygxcAAUCoT\nLk5kJ8ICy0ceQHIPkcg1fKyvy2Mi26aDEYUC+VAqMo+ZK+ZE4F+CHvn6Eu8G5OsJdbjHs5kh5Ftb\nm2qt6pqJdqzNJZUqGCYhhZfWrOt6XdeF1oUxhbUFcykfP0+mjAbLdNqQ/MqjJgB+heiAqFV0InG/\npGQFALR2pvnycqM8jkP/diIkxuAAA/8z0c/5eZnSqbA2Jpcjf3npcjzGOOWV3CukRmS/1TW0riIM\niJFA/nELADd0BYssgC90vBQf+Vg1Nsfw5lhHBtG2HXMVjS3dMN3M1loVdH6B6V6tNkz3c8+1mO6w\nD9oUR+coUjQRO1504x0QHXQ1sTzDGGd3BACefx5nZ87njeQZtc99DXoiscl72OxcKVlZ5oJ5pXVW\nVYlSk2DxpStDp4l8UaAsl2XpPEdjxHDEzmPpf3IbA0Jfl7rDOEmcUVWYTFzwsV7j/Bynpzg9DQui\nJeDwdJPAwCBb3S/ZTST3QKSEC46zOyEgC6r5Ph3svW8beR59n+OKUik3lo65sTYJcY/sQCIUhUO+\n2BKFfLu3RHU79GmibSDfesmsjEHTWObGmInW47LMkkT6HLK12pha60rrUhZTyB9r5SUW0Txh+Zie\n9X8czzcTxjJIAEIpvnQBkZ7VEpHH5Fhk+rmX/+e2plkkACMf4Da+kLjQOg/5LakvKYpNgCuB7+mp\nC3CLAnVd+v1W+c0Wf+pbALixS4yLmEXR/wUV4P37G4fIi0+sN8d9axir1oJrvOnry1waMxW7c37u\nJAdSHC/9ziT1JIbYO55a61K6AkSGOEaCpq1EVD2SXQO1tUbrJHAsIjZdr51OQ1jI2AcpS9S1yDNq\na+shbUbgWCgSwDzUtfZHZWRtZkzSNERkgLmEKaEhR7CMdV1VVVHX66YR57FkLrZ7jmjbjs/zAYcc\nyLKqxoL3UosvolthroP830flXFUruaO1VcRTN23qCW27H9PWVpJGUbMHR0AJJIvFv8Ln8GInc6XP\nkQy9hY1onbk0ZiyuqOTVZeNNp5tFEDoicgVs08ShT9iBuke1LZnJWtbaMNfWro0ZKZUKcyIdpazV\nxjS+s5b02a6iN1hEn7JXHmx6OeGHugjggMGSj4274IX3EjgAX6cGX4lth1KyHDHycZVW4/dbae1a\n61lVpXL6xOiHPHmIRC8ucHEh+63xAa4c/LqdHq8fbx1uAaDjiPZ4AGEA5W2J+CTyi8vYL+7p1RpP\nyARzvDl71q6bZiq3k+Y/AjNhHwgzI0SQh5x1nOpsG50wgwk9sjuQ7OKAyK13JAKV5j917VwekWcI\nDy63Xq1QlqauJTsXbh1cj748o+/zXue6AEYAAxlzYi1pLQMxSq0ndZ2naaoUEbG1xtpG60qcR1kQ\nY5zzGNmL8I+yl64wPjJQwjgZM6rrfL1WgXFaLl3zg7gz12qF9doWxbKuV03jAACo/LyEOGMZQ07s\nG/5TopeEwlHmUTD9cuZD5YExzucQOi5ywAMdPMgFd3yOdCjX4jr7W1sYMxdLdH7uuh6J9l8AINCS\nER+99shXR5uwsxXlugSI2VqrZX6OtZnvcy4DdiyzliSK7zpe+047pa9qljl0q3a2OajFikc95a8j\nutNPycq7CNG/SKIl/x8wWFJiISXb0xnHeBCIoD9L9JckwAWE4RxV1YHE+tIMNUxJC6kR3wmuKctl\n06y9i1P6Jep8bgHghq6icHGZpEOnUwcAYi4lNPPJwCYAgD8Pg05xbBMrb3fEEVhV1Uy2mlheqcCS\nfdBhuotiWdfh+AWmu+ox3diiDq5EpsZcGLNsmnFZZiLPEJ2JyDOAVseL5RKrlfVbMAShYQsOyjMe\nTZv8cubvJHKZZGYYI2NwKmPWTZMlSeJKbtlaq0XxaUztE7+VtRUgzmMBrP3Pddt2BK9tDUzlQDLn\nxmR1rZRaAGlogCPOYKCqyxJVFXKVhTHrwFZH089LDy3oEdaBGdCegamtncUcoMhORHAc+xzBARel\nfOCCPREXOxzaS11pi0rS7UCglFxLXe9LtkPytFKsK6FPSAwI+BWF++6epemboTp6728H/qSfKjGS\nFjq+xanrmxsNWdPiVfi/GSKAlR9Eyu3m5zKQ442PmgCgyGQzM4U2X4GWiQuyRALQrlbTQXMcFZ3o\noVScAnKgkACXeW1tbkxa10S0B5AArei7gNZ+K8uyqlZ1vfa58SKKbmOG8zYCuLlLjp8cAOk6KZ6R\niCLETbu8xHptqkqo5w4P0PnwINMNrK0daZ1VlUqSCeAsfmC6Qx6iLFEUXBRLuZ2kOiO7E3/K6HYd\nuyMnPwUS2YJNk5XlvlKJ3Fr4H2kAGTRIRYGi0GW5rKqV1mtjii33rSI2Nj6oePggwOmUmBnQxkg9\nUa51qlTiy99kSE5wHoMrWkXUwdp/6iHrXwOXvk4iZU6FCq8qwzw3ZhozTl4IoJumrOtC6CatS4k5\nhHTqMU4dWWS8GqbNwNimUcLASOQnDEyabtSfknu4uBDrY+o6UE+1nxPXicZoO/sEoAAmADGvY+QT\nbk0YyNDzLhq7xrIN6lpyLdswoGwj37lYauYxkDPLsLnOpNww8K7TTaHwAFBFvJmNAK98jFNuPQ0r\nMDwK+bDTU1eAKf0YrkzJbqrVfCPIOCDrSACWPsDNmVNjVNMAMMwzrSdVtRnF4dWAVdOUTVM0TSn7\nLWy2aL+FSPe2DuAG7f96Kn2vYm8odGb2fRG08ABet1C2eYDw6ZhjBtZADrBExLIPisIwzwUAQh/2\nEI3WdVXX68B0D+2DQY2EfHSbZE8AYh5ZmxoT5BnjWJ4BxC3g11VVNM3m1pHPe/Wt7SN5Z/c9R0Gh\n+66MeZFBlR4AOGBAdAIrP6mjAwCITHBIVxbAVzG/kgiAEsZJjAJzZczKM05KRgFLwCFnXn5aW0Uw\nXAyx1dyDHJdj8mrX0trCmGVd70ryWboOiFJe/h0EWuJzrFYoy5VXyoc4rO9zXH1dCgBII0+fa7HA\n3JhMkC8e0Ng0EOTzO7AMfsAW5Iu3wWkYnsqcC9b6CGDzHnuzJWIKqOwlb8JgnMcZDR92QmVtqfUo\npOIkHyYBsWREpGVFSMmu16iqumkKnwgJ+f9t+TAJ+86AseTnmZW1ZIz1icBRXedJkipFEhVZ2xjT\nGOP2m58KuW2/6ds6gBu8zqqKiWbC/MYDUkIjw6oqRbgWaZYHD0PZ4wEMcCEAII1BrJVBPzow3UmS\nJonsAy2bwDPdG42E3LHtAhQeb7jHdIdrBaTeB1HGiMlrrBV5Rp6mMoXYMos8oxaGXevKmODwijyj\nw7ProQTdI1zfxfy3ibRfq8Y3Xs9kOmDk1VrvOeq251j5RxLuuBORBNshVcqX/k8pZlgrdywlMksS\nqfEBs6QrG/+pmWtvfzu5ym2MkwZCcyR5Uwlzybw25rKus6KYxLmH0Hoz+ByrFdZrLopL8Tm2MzBV\nVBe6jYj7O8yv8siXMpMxXNeCfOO6ztM0k1wLsxWSTdItxogKIORa+pao6OVangMaYOYbb0gTWRVN\nT4rnyOs2AMgGI/8V4sRv5V/uI1+yYRRzJSnZskzF2wuVhhKQhURIlJI1VbX2IWA1lJKth3SZr2D+\nZl+34fYbs0SBudZZFOC6kRt+ALXATGe/raMP30YAN3hd1LVlro2Z1PVYVAG++wcHyVrTSO5RNkHR\nVq2Fl2SHbMFXBaabWQGB6S6NWTVNppRzBGQfyAkMMgnmSqKNttEpvN2xvea0cS+gc69LS0We4RVB\nhdZ5kmS+owWLcy1Ec0+eUfXsXXGj8oznvCEIR33k260oPyJRUCp26sPBi7lj7lEH8pvrAPYAAVrm\n7oqVl5FbRKnWDgD8gmwCjpCujExVSFc2EdjHjxe/hYXkBplza9OmUWXJRFPxOaQiNAxlkw6UZVl7\nsfw6BJ1bMIB7BYn9axkSEjJdLriiSZJ75OMY+WQTRrmWqp1r6e9AeTunnquZCpD79rHx+Lw4Amgi\nKqmOAgWO9NPyBv/V482BKX01hmiOR3V9sF5vAq+QiguJEC8BkHLlFgz7OKyTku3D8Ln/FgRYazVR\nDVTWZtLl309Ak6F72pOcLtPe22+d3PgtANwQAGitmStrx00TeABxA51kTeva2sADVO24LMDyoD9e\n+xjcjbaImO7S2kzrzE9DlejY+rHsjbdNdaSRiF3dpsc56B4b8HXM30gk4gR4eYao4DOlUpmlFQLz\nK+UZ8Te1Q7d+ZFnCDzP/JaKpf/6JH70k2YsQUw/OX4sjANvWXIYFKSJu6luYv5JIB1KYuQZGxjjG\nSVpd+nFvrYDDp987B7Js3zHYtXU71/29vo1rZm1iDNW1BWpjpnWdiwY/NN/XuulwwVEoNsgGdABg\nsETo3NMg1EE+YyTXogLKekvUQb6yJ9Sph+Ke54AVULSDgJAG6AdnIQLQ7RxG7FiUwC8+9hSwQsqk\no5SsSABIVL/9eQwCwz0JQFxoEkMXD0kAPuIdDngNWG1tTpQBwowp393L+nod7bMj/QB33c6N3wLA\nDQFASDwqlcsEBjnVIfEoos8oLquuxwM0nnO4D7D3kftMd/BzbcR0i92pI7tTRFmywv8+RyKEjt0J\nJ996iYKRb0GUiyWKyFnxr4PYPJZndDiWeos84xce44j+HnDkqZLpkOEYpPVj6gBbqIMSOO1lHeQ/\nNz4xKxX8qe/u0jJAXu9Rt33VIoqE4mcLLm0nHbL0j+cYGJ97WDfNKPgc4iR6EqYWRlhKnbco5Yve\nlrNbQrE/8GKkEPA1RLmEPtYm7UW2vR1YtwFgFRERcUc/+fvPAUtg17/KzE/Z7b/HWEUay4jj36l6\nb/DRrqVn5OOUrGaeaz2WZpxxSlbrpq4FhoumKaXkMJIAFO2sbCcCCzD8/cx/najxYqFG1LHMGdEg\nMxZmrw4CQLVF63ELAI91XTI31lYSnrdVay1z3IvLYm9ID2mWG+BtzAD+IfPLvON5BdO9OX6+zDju\nilUOMd2dfFo/TH4WYG+1jZ8znhFJp/LB7Nw2eca67fDa6GuWj/cK3sT8p4h2gRLYiYKAMIGv42V3\nTsgVtmMJvLO9Jt/L/NeIqphxEqPQnva3DW/CEK6iJ4IKv7YcEjspwAAJMwArPgfzyJisadKezxHn\nHuqIC75OKDaolP8B5pcS6WgBN5YISHybuY1SM9qBzdAOjLE27IQK+AXmA6J7wGX0KgOW9xfWeGyg\nNv9j/R88A957pW/xJiLjab0QdpfeX26AL2UW4J/4lGwSpWQrrUeh6ASAT8nWkgvxFSedlGyMxHVP\n/RW/hQ8Bx0DpH2ziD37a7hfS8eT6AFC1d/gtANzYdc5cM8s86AxQQ7LlOC6re0Rw1RMtdKhnYboX\nPlm0jelmTz7o3j6IDz+3j98VdkdO/l8jmkeueuXtndyaoltfX57B7T/4c48dob+V+b8hmgErYA6M\ngRzI2oekE3PU7V4UHVCsgdWWvjEfBva8hn0a3StpH8gOyHWQmIbEKvLS+1PLP+zbQ5FfZ7HvGVGm\nVCJUQCx4DVXfvdzDFaGYfOttsyE/BBiv320Cyool8t4oPwj5AvXfsdRirGXDv9Y79V8E7PjlDfga\nI1YSBXnUM4UV8PYrZ+2KrvfAN/rmtmRIYuVL4LuJJPezSYQws7VSjlDFKdmeBKCTku3nw2IYNtHS\nhT3wU8z/O9GOf6oQFYW9fR2Gs+7tt9tmcDcHAEANjJidbFlStbG30h7E2gGA8kHKE7l+aDvTfcXx\ni1OdRVv/22e6t5383weOgcI/1cTbu3BrbEljduQZfX5Wezt7I9fTzP8x0QzY2cIedCyyipog9Ynj\nFfCOLQvy08yfQTQDKmAenLKhgGMQAKpeoBBuWmyhwl7N/DIiE3FxNXNF5BiYONftQ7E499D3OYrI\nCYhh+4pQ7CeY/7y3RHUIffwXp+2RVtN2QXiLH1ACXwu8k2jhrdsbQtwJ/IUIX8Ng0SQygnGhgAbK\n7Y7/B4kkvNgDRkRp1Ojb+LxO5QfzyWcKPAd8CLgXeDBrNZGoQjMf+lMUh3UkACL+KXsSABOtg92S\nivtJ5s8kmgAVMIsO4CDD2ff8dBsd+bYb6M1ep0AV/BTm/lvpWIG6Tf9RLwUXyIe+IT5sM92dfcBX\n7oPO2Y7d/xJ4dvsXfD3zZxLt+CePbWtHnmG3yzPQ/qZxtvNh5f+/SNRppdkAX8gM4DeZDyIMGLXN\nUzC1oQc1DVmuBlgC77nyqd7A/ClEQlXPel4qhvCm9u4ztX+HIzbpi4B/ShRe3EujZ/iI99BDrDBi\nzpgzojjXvc3n6ORg0WNgrqOU/zHmzyFa9yxR+qA9H1xRDBE1cut/IKEbUe45JYSjMNY0AAAgAElE\nQVSaL+BnfOZM7ObLegCAaCU/sP1bvItoBDxBNCUaK5V5w80+iepydUAuEXYENqkXKQUJQCMp2R4A\n2KhaTbdTcTEPVm1hC/tn//8D7gErv982zl87DdA/+BxV+XF7k98CwM1cz3sAGPVgue9hxaexugYP\n8Dai0sP1VwAW+O42090/ftzeTKHgfpvdqYEL4OktI8ilHPHrfLvmb9vug9ih4KOKKlzQ24Llw+R+\n30zEfnYxtSXeBfAaogugAF4GfDUwAmb+qKTtXqdpZDhUdDYC//sPAA38NFHcreyv9Ad2M38y0aVP\nV46uXJDavwI1JFb5+21TWHry4buILoGvZgbwGuYvIJpHvzb2jTq2eYKDPkcx5Azqayvlfwc4Bta9\nJG2yRarfRE1HtuVaauC7gblSU6VGRKlUm8sveF1jZW3uue8U+IfABXAGPA/8Y//LDfDbV26n9xIt\niBZK7STJNDRV9V19MmthjDamslYy2zI9rXNCnx9KhMhk7+ukZMst+bA4EnpL71v8BvMnEh0Cy/bZ\nT3q6g3D6dG+/hXs1t72AbvD6CFACk+1+cec0VpFZ7LMitVetvZVIevMuovSXAV4B1MArIqa7kyLr\nA4AdcnVtxMC8rbfh3kNU+DA58x4ZA9/IrL2FzbfIM0xkdzgysv0U69k1lvfXiJ4D5sAdn9ft07UV\nsAPsAhfAKfByoAS+HTiNQqXgq6Y9zxH+r73Skw+I1ke46R8kOgNq4O9Ea/UM8yfR/8/em0fdtmV1\nYb+51t779Od8zf2+270XMRkjiX9AMvxDE2JDJ4gmw6GgkTiUJGaISAwYRQOGgqF0BaERM6igQFkI\nAiKERigC1VDUo/qOqhIQsYpWqnn3ft05u11N/phrrbN2c7773ebVq/v49jjjjcuoy917r73WnPP3\nm785J5310pXxyyqv6BA9ttoA38V9LiNRaYBZ/DsDXk70YeCbrf0N4I6ndMvdAbi91AHQUJaCOcAv\nAv5lhD/+2pAxfY+1/znRHrDxb70rFIgdgLk01/KdREsp50mShPmaTPUYI7XOtB5pnWqdGCMAshZt\n0Pw/Ar8LfBD48Uut//uIFkQHUq7SVPC0HK6i5/ZNvoY5aZpEKaEUGQNjbDS3I1jzj/g/xynZy9Fw\n3w13AHGIZi52PP+vW7sgOvYDhPugM+YSRXuHU9syVMBz1n7wg9NrB/BkHEDuueBdnEwHj5tLlSdf\nDbyL6CYw5qxyaIXou5HUwNcBBfCyHtPd2U+N3x9iCAay9X9r79i8jWgGHBKNmWWOZKac+PpmLyz5\nih2+p4mYlsFjXwFnD6JZ+ElGwF1gQjTyCiv+p4LetLa2jEw8/+F54K8Dr7CWiPIoQk+H5KGv9N40\nbfvaELmzL1wA58A3ET0PfJ1/8g9YuySaRtYwaQdlNERWAPixJJFRAUfgizvkQ+LJhy8l+gTgN4AV\nUALLh4k56jYR14di/2cv/7kGXkG0BioPQeJo9DbRHjCLtn0/FAgcnWgLdeJb/yNgIcR+mk6zbDvl\nlB1AaG3SNLKuZ0oJpWCMNSau6Yvj684U5Q7vPyM6SJK9eJZOv49WUXALvwlglQoQpM9l3YskAP2U\n7CWa49ITv/3MH0P/N+4+FBfWAlj5/Tb2IVGsj+oA3D4hWQLvsE9FIfBT4gB+F2DSedY7kOidRjWk\nWjORau2bgAUwF2JClHGxVaTuCJU1pbUp8LVADlwA3xgRGuGOnX3QOZxMNXYSZe8nMsAR0UKImRBj\nKSked24tuMbY2tSYxNqvtZbFEi9r57Iu34L1pfIMvv4d0RrYJ1oQ8ZOkcdd1L3ZkcUVibci+xMv7\nRUSfC/xQdK+UKWYAwDuAU2AOzIjGRKxo3MIL72Aqa0ce8QQf8xVEHwb+ibUAzq0log9H5FgSxebS\nG0f+/VSSzKRMOnPkeWhim3wQvbpWC6yB3wFmV4g59KW5h/B3vjXUckd/vwTm3uGdAF9BlAPfFC3j\n71pLRMeeZ+tYIkTboO/5Ai/6/wBzKQ/TdBwmq0ynrqKKO6lwSa2fMTkBjFKhvG7k1RCcit8D7gB/\nlKhvQN9DtCRaJcneZIL5HKsV9vawXGI6dePmw3w9buhGBGAEKKUaa5lni8f2ToE18PxuOhS7HUDT\nA8Qm6jf1Gmt/2stSG39Y/kr7jc6sJaIPtdVu6Q6A28mOrIFffUqs/1PjAH7F2ps98cmgbFnu4AGC\nWfwOYCnEQoi5lEk86t3biImXFUtrhbVkLZ/5vwOcAV+7g+mmHtdRD5H+7yEaAXtCrKRc8ODv0Ocr\nRGRKZUqlSiVaC2PIGC5E/CpgDfy9SKEhhvjHy+UZ4fo3RAAOiPhJJM+jD6thDLROlEqUSrV2T8LZ\ntx4JrvyAPf6XG/+H9xCVwDGRo56FkG0H0/iGFmmU2xftCTb/E9ErmZGwFgARFT4wb/yZDA7gNVLu\nJckojFOPy3ebBkox+SCVEn6Sl9lB6H/A8wBx/vmSUqnB3MM/kzLhac9xeAHU1sbejg3fR4EvJHpF\n9OHCK08i/MRxTzqUa+k82yuBiRD7aTrm+cb7+84oc2M7bqjAA3W5AzkAa0eMk4xho8wPOQLGwAxY\nAvvAZxDF8rm3EB0AEyn3xmM3xv3oCEdH2N/HbObaaIfO7VEfF8nyHmMSn3hIo+ntE+AM+EgvJSsu\nzYQPSgCUPxdfDjxHtPAetPHo858Tnfl/4cuG9lv4Xkkb4FLkinLg158e0/80OQAAH7aWiBbAvCc+\nsf5N5IPM4r8AllLuJcmEDQSHQnG7zaZB04yaRioleNhQkBwAGvi7wH3g23cw3eFea+ADQ6T/FJhL\neZCmkzDmnjv9MknKEVlVoaqoqiZNEzBy0Jz8Q+AMOAG+ewh21MD7r7AF308kgbkQ+0kyH43c/Nu4\nyx6PWa4qVFXSNNOmgdZW6233hR5g78y5fQfRHFgKsUqSGXuX0FyXV1vrVKlUqVRrqTX72lBzHwd3\nf5noAvjR6FjyyRxFduGNRCspD7JMTiaYTt3ahhbKvnsPkw9jIl5YE5EPIdWxB9wCLoBf9bgz7pnT\nEYTEuYd41/1Qmo55zmLk8Fi6zq1KEmtlVGgKH7R+EdGHgB8ecgMjr4PIIs8nh6SKCvg+YES0SNPp\ndIrVCjdu4PgYR0fY28N06qZLcp/90OdOaxiTsFFmzOf3eerdwBRY9vQtc2AkxCJNJd/r+Bh37uD2\nbdy4gfncjTLmQToBefg53gk3FbdWcv0XIP3b8fv+e/8JBnFYR5PT4cFilPD1PoEUm+ywhwtg5ZPe\nLyOqgJf39tu43Top+KEG+NDTZvefPgcQnwTpY8BRBM06PEBs/RvgO4ElsJDyMMsythGzGSYTFye2\n26yjqpKqGrMlMoazAmOfkpoB/zPwIeDHe2dPDdn9kB+bAFO2/tMpFgssl1gs3Mwv7nHIrYZ51ocQ\nIBoDWqnQfiTEYhPgLwIfAX4beI9/x6tHHwKYCnGQpjMG7DxwdTptPUlRuJ6XRSGAMZt+vxr8JCzf\nngP7wAXwWUSscXwn0RJYSbmfptl4DP71x2tUFeo6q2sigtbGGN1u7dDpJNHfDJzD2AfmUu6PRpJD\n3dUKy6WLPcM8vzBLRwgAY58SyPzrBPKB49ybgAWe423jfUBcKmUj4yvbY15ey7xHQFS+g5BUSnqH\nR36EYV9T1EQr2d/8aURKJD1c0gC/ae1zRGMgk3KRZZjNcHCAW7dw9y5u38bBgRsyzO3VeNAYp2d5\ntFbTSCGkMYKIWTIZjVEMsXkAAW8h2idKpZyPRu5eN2/i7l08+yyOjrBYuKGqHPsz7OD+7WkKKaWU\nQmvudCqiTv3Ss3x3gV9qJ0LkDsHlJdD/u4jGvqAagY7zjTS43mLkndwIeB74m0T/uOeGX3pX8tQ9\ncTgJVTsg6sfjvDkugJ9iUyXlQZZlbCP29rBaYT7fTtoLNoKjYI5B2Eb4AuPY/s6BTwV+G3gTsL7C\n5iBgLMSKrf/eHg4OcOMG9vexWCDLALi2w9zy0OfohDGZMbW1ASbHGJnDsf8EkMBPXHmDvo9oLsQq\nTWfTKZZLHBzg4AB7e5jPt0/CzMDZWZjFmvA6sC4+eoxADux5M/12ohWwkPJgNEqn062DiaebhSkO\neQ6ilF2d77TF1PPYu9slcAh8JlFfz/o+ogUwlnKVZclshv193LiBGzdwcOBeh2e68buwP7AWxpAx\nmbX9hR15x7YA1sBnAq+2loiSK8QcBLxuPB4HbBcQVezwqkrWdQdRqV5hRx9RPZQZmgGJENMkSSYT\n94lv3sQzz+DuXRweYjoF4IYc8Ofw3a1RlpBS+u6HRMQyzeAGggQgqFtGQEI0ThKMx5jPsbeHGzdw\n6xZu38bxMeZzEIGbejIOYK+TZYwIKYx+9MckHtjCHu4/A37Bp2TTSAJg25OWB9PgryKaCzFmBjLc\nKzR2trayNh3KbwngS4g+BPzAS9T0P60OoHMSiCjrKcQN8OHos72faCTEKk1HbHxv3MDREW7cwHKJ\n8diNfOI5qzxqxpPgqTFpwMJtMzHxCo0/fIWnfTvRPtFEyuVohOUSh4e4fRu3buHoCMslssyNmjo7\ncw7JJwPgxXkSkES8TTuPMXmYQt+3+SfZG42wWODwELdu4eZN3LjhXFF4kpMTN5KQyTFOBkRovU8O\nTIA/QfRtTAdnWTqbOVd3cIDVyuUDw3DH83OcnTmLbO2IDyTAFjl2MOxuD4YkKBqYEc2SZDKZYLXC\n0RHu3NkubDzEkX2bVyJCqURr7vIkvMY8rO3Im/u8HXPUbR8Qs46vlvIoy0bs8JZLh6jCRNlohACE\nCIhKGdMAWYTtAqI6Bz6b6NUPb31eQ3QLkEKM09QZ5f19HB3h+Bi3buHGDTfieL2GtW70PLsrD1mI\nvT5/miGjzEv0mUR/FzgGSIhRkiDLwK/PGeD9fZcDsBZSusl6fJeQe/Ozfy0H5r2YiYAEMMAfAn6s\nLc3sfALZY0S/m2hfiIWUE76jD+x4SydaJ0plWidaS2O4Fy+G2oX9aaKffOn6gORpfwF7BZnjPtFY\nygVnqNj43rmDmzext+emzLPJ43ETERyWPv8pvIGQESvKx1Vd4aBOgFSIOZ+QYKeeeQY3b2K1QpZB\nKVxcOG8Upj+WJepaMEY2phOLJR4jTwADfArRz11hm075SdIUga69exd37+L4GKsV0tSFaUwTh973\nVYW6TpRitC58V07RIwcMMBZiniST8Ka3buH42IXkUkKprUUOnR21htYuGCeSPfZ57GU5cVz8BqJj\nIJXSLezenmOfn30Wx8fOAdS1A1UsRAkyxLqWUjIVEy+siBZ21F7YOOYIFQkJ8BpgLsReCC8ODnB4\n6BAVC2A413p+7pI91oKdnDFphKjidOsU2AM+9EgnYsKROxvl0QjBJzHq5aBHKRgzYJGFAJEFrB+T\n0hlsQl50m3pfSERElEgJFjXEjB+H+caEfzkO9vnP8XwOGw0vC7cLyOPTgdcAeZSS7SRCYuv/w0T7\nUu5lmeQUV3BvgMtA1DXqmsWvpJQ1xhhjfH6ro+79Y0Q/f4XD9RaiTdRBTwP/5Qcm1w7gRb7Y+M7S\nFBwk3riB27fx7LO4fRv7+xiPXTQ0Hjs4HKniUNeCe0ETkTcToh0qjh5U8/1mon2iRMopE7IBI9+9\ni1u3nNmtKofHOTq+uIgjMkH+8g0JqGd851dYCn6SVIhZeBI20MEVJQmqygXmPAiFV4ZPshBCCDIm\njgc75IACUiEWTAfv7zvm4c4dlw9kOjgM+WMRelU5d8vzXrjZXxSSx0ut285MEmVSZny71QqHh7h5\n06Gr5dIFnjxONoS6rLziUJebi0W1PJ030kMLG8cc7yIaE82SZM5kC3/ZW7dweIjFwkEQnl/I4QUj\nKs6Ba82p4JD/TNr83rSnt7nKJQFwrS/n3mP5f7D1xmyz0+13Q2+GjI3+EBvlzJMtRERs4mNNHQdS\nHEaUZQgjGNfCq7DC/OEwDt60pzeHzzEa8sFpb5jBjwELor0kOWTnF/JbnOtmOo7zW3zMy5Izbdq3\n+G08AzmNxK9/nOgNuz/EG4kIGAOH7SLHawTwIl+/QHRAJIWYZBkCH8pY+M4d7O8jy9A0GI+7NsLH\nRCR8O87I/nbcwPjSZ+C+KyMpiQPVxQL7+y4HcOMGVitnp6xFnrvamT5M3gGQw2OMrmAs3JMkCfHZ\nYGkgE2IcMkuJogCRW4qIq90GcRy7haPYXpAUmCRJwvwSLzVjnaMjzOcAUBQYjWDtNunitVgyeLpo\nnSlaZ3YDn0bELbUTQAiRSYmwsIFxOjhw6cc8h1LuXfhGTAVEzAOIhwC1Ak8RebVdCO9NRHsxttvf\nd4iK33e5dAIYvjtjO0YhjKiaxoUXQ4hq1Kbar3j9ENGz/CK8bfirBYUxKx2CEeQop6qYE4PWTq0U\nGWXTs8smek7W4Vgi1/o4KNl4bHKSoCyhtcvB8Ahlvinf0ZjGGDa7OsqE6+gXL8sDcf/biWZEMyn3\neQcGJmqxcORqGDTP4ySJYK3w4tfU048d8SsLhP5bon/du++biTLgiL2R71Icys4HH/JriZ4Hvvnj\ng1Z6iTuAlEXTUiaMAEIGmDXRe3su+tbaWd44ShICQtgIk3bAaWybYiF8fL2a6BZHZIyROUPIGqTp\n1N2UA5MgGonxMhGIjIfkhsj6vW8jSU8Iky+5fproFstI+EnGY/cYHCLN55jNnGVnjWzH7nsnNPhD\nVB4x4nwgh+Ts51iAyLnH9drx8hyUDbm6vp8LtIPxNvG1RIcAwusEMWsQ1zLFxOY+Xs9gHNuxrem9\nUfAB+e7dlRCNkmQ8Grn859ERbt/G3bu4eRPLpUM8TDOyw2Nsx/lPP++zQ7LHbsDs3lq7fLyJ+l9S\nqPVlq3d2Bmu3zNjZGc7PO0bZBqPcZjNiZxCe0/1P1qowLJNNP1N8TYMscwj7/n2cnODsDOu1u51S\nRuuayw56twt/iMOLq2S/R0KsskwwAD0+xs2bODrCauUgfl3j4gInJ1uJMKOxIH71CaFOfmsOnLfv\n9V4iBdzgIkchMl9FH5ednw895E0gAf53onvAq15sN/BSdgA/QXQbIKJECDAcDoQg/9j6KLWNbft4\nn+1vz0DYCHFzvDZ4jfw/Ihgghx/f0VefhcxkyP26qmBr4yqEPkC2kR/KLl2N8CQyrEaQKvYqZh1N\nYUx4jE5+zBAZL2G0bbSecT6Q/Ry7FvYu06mjBXpe1pljdnJDixy721FEdCCQD7y87Xo6x/t7dSOa\npkU+8G+I8QgqTxPdcfDwCKJRgCAxomIFJAtgjNliuyHPaiNEFYMqzn+OH3LbOxbb2tqYUYjHz89x\n/z6EAI+3bBpcXODePdy/74xyWTI/w2OuG6/I6vx0+wm34iVj5izuWq8d38WBfyDBzs5w7x5OTnBx\ngTxnf1P4qdpcH9dEP+VnK8bs3OXXu4hWRNMkmYzHW6nFM8/g1q1tto/pOM7NMB6qa9Q1cXkgkYiS\nCrEbmABNlIJ6B9EEOBBiIcRUyjR80HCItG6MGXQAe1E0+eeIfuRF9QEvZQfAEbFhnjcQlLGNqGsn\nSvEZ1y0W9mZC7cDCti0GvyT6NoFqiGEyB2WbjTv5HDdxcBSeRGtwpZI3VTFbqiM83sfIgzpUE6GK\nFlHLqn82Q0zLMEMaSFvuoxCtRkwRhAVxgaGUjmmJ1Rext/MkuHMw/F9A+7rcXexzOJOfSfTl4St0\n3oVXlfOc/Drn5458YO6FF1ZrbiOse3Gu7sW5gwv7WqIbAAmRsAMIiCr8OKmjdWsdYoQ3FFV08p9s\ngK6eCdhOCLC20nrE2+z8HPfuQUrUdasK7PQU9+/j9NR98aqyTVN6o1xHg+eayNbHkMVlSo0plWrq\nOmVPw4KrsnT3MgZl6Vig01OHOcqy9veKfUD8ayLr/8DrOaI9Fr+ywCHkY+7exZ07ODjAaASlsF47\nn8SAjHVZPr8ltOakUD/hx6TQDADwbqIl0Z4Qq1B2Hur5o7LztGkGhwLM2h2WHgrhXTuAh7gcGRfs\nL5ueYHnPz10qrCwdFuZj4EMhGKOMUZEwoE9Qxrtk8JTGYyhcDSTD5PNznJyAyPmAosDJicPIMSTX\nuubZ337+Xx8mx88w2KcFPiu1fZJ4KThkY7qcQyQ2CsFoem/U7H6SmK7dOphwFxZBclTOZW68zsEc\nBwczZIg71LP0+hwVmFY+chx+np1hMnESFw69T062cW5/YYdCXR11FBA7Ys/Ev6lkCMUmPlQ7+7ZO\nW1THgUU7/2mGgJ3pQZCrg4DGT1GujMmVmte1YEPPhphdIxe+cG+GszPHzuc5qmqjlDPK3BGrZ5E7\neocKkNaW1uZaX9T1AZd38b/P9+L7coTB6ob1GkWhqmrTNLlSPE45NFTv/B4q9S2JJIs+OdvHaIxZ\noJDtCzq3UIS/g4EcVFuMgHcTLULZOXv90PMulNSFmHJoBuC4XeR458oqo2sH8JAKUY+FVTiKQZB3\n7x4AbDZbBxDjU+8D6gCH21ZPRcY37JJBEKAiPL59gLMzFxxVlcuIsg6Vn8GHSGgaFUHyEIipKChT\n7WcYPZAZABq2yzEzkCSo661a5vS0/yQ6Quv9WTHhSf7+aKStTTqrzRY5TZ3alc1xe6kRzHHb3aq2\nuw0HcqvVC/diT8ZUb5476efgwtZ15WPPTpCr2sPTwx37IhAOLxyB04GV7PB413H5cS/52XJ4Q8DO\ntlPrV7zYkgqgYKNcVavNxskfmfbhSpewAaLHy+s6V6rQuvSzFTtGuerNua0A6e81apqkLJesc+Va\nQr5XIFu89qYuyzXfy5jCmPh28c/2RptdbsiIKBWCmOkN4leut18s3CavqhYDyd7aE3G70BiiLNSc\nu7nEZedcz5+mbpHjktIhB5BF9YacYT6+soz72gE8xBVOcs1zpWPjy6XwrM3gStGTE9y7F/OhSqlS\na/YBdWR/YytM7Szl4DOw0ayMKZtmzFHqyYnLPfCB5Awh268AAsoSdV1wRObDsSYKxPhnenv0ktVw\nzIAxTdOk4UkYEfOTBLTO5EBkMQulSr8UnWeIn0QBtTGjcAx4tdki8ytvNm6pI+YBTVNGIfmgRbZt\nrOPIB2tLrcu6HnM8G5QeLLrn2JMX9vQ0LKxpmsJ71ipa0vgP/RT0TkQVhxfsU/mV2aFuNg5RhXQr\nIypj+H1DYKF7v4fKf/JVAGOArC2M2SiV1rUsijlnO3nD9/sjFQWKYlNV66bJlcp3GOUymq4VfgVT\nZNZmxiRNQ0QWWBgj2AGE0mtfW2OrKq/rvK6LpinYAVhbRj2c41/HFl8yY/3Hie4A6Oe34g5UMSxr\nJ7fCB92VDQogIwHGXF4Ql53v77uycz4+DEP53XfY3CA04nL35W6hwbUDePSLT3JqbaV1wQ6AbQFb\nIhYgstPmQJXNBBMF3uTFWLiJ/ltH9B61O5DEVw2kQGVtofWmaZyd4pZYjDy4O0IQ3bM6bbNBWeZ1\nnWtd+vZhfUj+UBjZLYV/kj2mhsOTTKfuz6EPBKtENhuUJR/XLTvcfpLYYrJFXjAXH1rNVBVmMycJ\nD/QXh+R5jqoygQ7uUc9NxDxQtNrudYwptF6HheVbFIVrO8GvwwvLPS/zHGzptOZQt/M6IeztQMnO\n9UqiZz22a2Lrzw5PCJSlE8Awonr+eceqeYfXKFX74uf+y/YhyBWvNReCAbm1qTGyaYhIW7vQWlRV\ni6r29VA1W+S6zpUqtXZGecgu655FzvkJrU2sFVqjaTRQaz2p63GaJlFavlGqVqpqmlKpUqlS69KY\n0pjS2tLaIhrgGsYaxzPCLpfVZ8FDdFJcQflaFO6jsA/2StwtAxnnt9rz34MzYPpxniTjTtk59xTg\nTkcc34Sy811sVbvnHZed9xtAXTuAx7r4SCccDTXNuCzHjMuCyes3C/Mc5aauNwyHI+NbRbP36iHG\nqX+VrNG0tjBm3TRZWS7WawBQCnnuqEPeqRyL+f5rubdTfEj6AHnQTulLyYEESP2TjIpiwraA6eDQ\nIz406vEpspLp2h1PUrefhC1yUVUTNvRMAfObhpogdrecm/XUc9/dXu7qSo7IrM2NGTVNWparQHTk\nOUYj18ciLGxRIM9NUayratM0bP3ZzPUXVvdC3XqIXWRfVRqjm0ayB7p/36VYAwQJbZCZ+PKUWtha\nzQ5E1XF4/w3RL1zBOtz3iUpprTSGlOLBPpXWk7rOpEykFESWW5OyUVaqVKrSuvSfOJ6nXUS/OC7m\nP699+ZU0hgCrlLK21jpXKqvrRAhBBGsN307rxphK69o7+yryNHk0yb3uBePq0nCHIkC2TcMGBpLZ\nfyZ7OcjjhF9AY3FCaIf+NXjieVzkyDUfoYamX3Y+dImo7Dxur2Qeqe7v2gHsvEo/RagwZq1UWlVS\nyjSYPDa+7KgDb1sU8DaCOcpdNqK6GkQtfe+q3JhUKVlVIFqwnWWeOvTb8e2XTVlu6poJ2TzYKX9O\nqmjccf8BqktXgytOc63TpkmEgBCTwSeJmidvGLMrlWtd9J6k6qH10tpcqYu6TvM84X+Qc25MB4cS\npCDACKvtaYey7V361HMgH1xC2JhUKVFVAJbGEIf8LG+NyAdUVRX4B6UKrQsffsZB7q4v+1z7WIbY\norS20Hpd1ytGPHzTonA5ntAHghEVI56ybOU/r4bt6Gp7/mus/b98FwdhLYwxSrEiKG+aVEpJxA6g\na5TZ+xpTMmDtGWXT7sDMGZpTXw3AvXS0McwxZlqnPGopdN/0/ytLCWr/4mHl8+hn2jE4m+NLpDJB\nEKGsNVoLDmLY73Kp/8WFI3uHMm1QqmaNA8OvIf0rO4CXj0Zpp56fm8osFq6IkmEfi/omk8slKrHM\njB1Adk0BPcEr5+wZD5XWWtY1iJbWjjkqZBvBfKhvf1+zjYgJyh1wuG8jBiHqhglcazNjpNbUNAZo\njJlyPiA0qDIGSmmlyqYpm6ZgpMxGypgOOu47gHBaLpl1l3NhrbWZtVJrqkAa0tEAACAASURBVGt+\nkhlHr+0nQdOUdc1PUngkxFC96C1F/CS5MZkxadOIotgjStidsPYuNLljd1uWuiw3db3xhEzR8wHl\nDuqZyQde2NQYqTWaxgC1X1gZTbaxSlUx+RD4B2uZgC7ay9u0W9PoIVxV+PyncwBNkxXFJLSa2Wy2\nECRGVHmOPGe2vdiNqGq/l2zk8567cmB45m0i1zfHRjkhkkKE+XfGWta5NRGzV7WN8gbIo0+s21Op\nv9balxG5p+WJN0SVtZkxKZH0rTZcLYsfiRPmjNb++wY3s/H5nk6X7PpB2b4gfyq1noZsH3O8DEBD\nz0fWOESqsCpCn7sAGTuAbXulUGbMrZ+46Wlo6hWa611BqRjXOY6uHcATvNaeHMyslcZAKQMoY6ZK\njasqk1LwibVWa920CcoqcJQRBA72txMk8jb9maEjuvblPIm1ZIxVSgO1MYVSoyRJpeRa0BCO1UrV\nWgeNChuIYHk7eNy2YyX1oNWQgAUcXcsji40pmoafRAoBwBijjXGPoVTll6KKfGHnSWInlAOp1tIX\nMM+0ntV1i3rWGkqZpimCg9G69PCiuJR6jl/2Iqgkw8JaywubSdlf2EbrLfkQXid6ixB+2t7a9hf2\nb1n7PUSc/9wYkzSNLEsQTTi5yvnPwEGxD6gqXZZ5VW2CAMYvabUbUYXHuPr1vC/RosgoZ5yn5c4T\n3l6b0IKbky6e56z8PmeLvPFOyEThf+O7f5/4vWe85GEEZFxS256ZFXpfhxxPFc174Lmnde9ebNzz\nq2X7SmPypplyJpZLwYP2iR1ALH5dr1EUmgO+wEr1oFgstUg6Zec8eohrS63tKot2XP22d3HNx2Db\n82sH8CjXfS8Yl9YKY7hEu7G20HpU1wyHmcHUxii2vzFBaQwb3zKyEUUbogbmcZfxvecdgOSIzBil\nVG1MyfOwuM2cfwbNANkYJz0ypvIRWdGOkpp24H+VKOkUSHiOsbUEGK1ZsVNonTVNwt3SvclQxihj\n6kgEFdO1RZuujW3lxloJkNaBes6bJpMyFUJwoa8xitc59i7GlMZUQ7xz3mvYwNbnxL8Okw8826s2\nppAyE0IShddpxbnR61Q7yIeOpeNZcrsQlfAQhBFVrfWsaZKAqLxAyDCwY2VBQFReA9NJgTZt6395\naqd/vcLaLyZSfmc2fuRy2jbKblWj0SjxiLfSL/6m/TDxMDi2U7/jcySBqR9Zm/GMT98bxyWorDW9\nXpvxvaq2ICfs6hJ47aU2seI+VyxwUGrEmTZGnGW5nQ3Xmbm02WgWpAY0NpTti2nVVj1/3PaOpb1c\nds6yZi772OEAdE9oFLig0TUCeFLX11n7Nb5NFVnLA6e4/jATgk0e+d4d2tuIQTj8yMb3G639St9M\nws0hMqZmjKx1EjkAB8l9FxEnHo2iwvAMRQ8j8zNcXLoaX23tPyRicSHPwuUJ6SOP1uMn2TK2gaHu\nWcyNt862HZg76tlLTkdKpVIGOtgtdfBzPBaY37Tn6vJe4M9vmgPfYO1XEDE44DSjYvLB2tR3ZRlY\nWI5zewu78eFnn+augZ8dsj6bNqKyAVEpNUqS4FCNtUrrJnJ4ztsZU0YPULTZdvMw2K5/fQTQPpvN\ngXYwytxsFYG0iQamxw2QyyjWsW2jzH8thOQ/Yu1fJFr4YLmKWvYnfsjXYFDfuVcd8V3xvaoHbWxm\n5DKArM2tzZRK6lrk+YzTeyzHYgAa57eKoq6qTVW5/FaU/S4j2WvHH7fKzkPi8OKCdb1OxRfKPup6\nV8ZiV9m5/Jhb5Jd4M7hTL9hwR9GYmijjtn9+5pEby+dthPI2ou4Z342HvX04vLkUiBi/jRhxj4gy\nogRIIjtlo3BMeTweP0PejshMm42trkATn/rjx0/SsF1giwkEB2B924nBJymi1dC92HANCP4XmHq2\nNiNiUogiUkJ7P9dEQsyy96ZVW6AdXpZrsk6ihWXyYQykWvdfZzt4yzf77b9OHmUaYjtV7qbahUdU\nYETlHV4WObwWogo/z+z1HYBuE1D8GNVDbvvvt/bziGbezk79LK3Uo5b+aPv+kOcioj7iDc9fKnaK\nP2Dt5xCxEQ+zG9NoXCUNzXCPKaC6N8Y9vPgGeGCVbO7J3pExidairhmAzpWSnGkL2T6l0DS6rguu\nRQgM5JAioE/HqSArCGUunGSOaz5CAU1R7MpY9H2AiHrfXjuAJ3b9B9+xhB0vm5uMKAVc6/l4f1vL\nf0e1VeGxycMQHK6AS6r4/rG1/xtR7e1Uy+z2QiTTHhDYt1O6HSWFc7u+wmr8rkfrscV0aJ33X3CH\nocvjEFov2tY/tpjraDEbYKR1SpQYIz31jIAwAvMQUc/xv5/33rRjkf9va7+IaBotbOXj3MTPMtw+\nYW9h4/Rj0f6yJvqyu8Qnv+UHBrCZ1wBjx0yIxGM7dgC27fA6ECTeXWU71g4O7xFI4e+39s95o1z6\n4S39GcIdFNu08xDocTL8F856t/tN4IZfyWkEAmR7RuMgAtC9Me7Ge5riQeQPX+feAaQsftXa1LWy\ntlRqXNcZdxoHLI9gC/ktX9oSUlz9TFsM978kTVv1/J2yc5Y7s8qIfUCe78pYdGo+dFsXdO0Antj1\nfdb+L0SLyHxUQGbtQHjim272jW9gCewO4/vAiYwfBVZRzZQb6m1t5zTa3nDwjtnVQx6Iz8lV6sj/\nhbWfH61G7VdjaxeGpuINOgC140nOYzrYD1tnB9PNBwas06Oei0t9bVws83y0sFUUe8aeFUNT16s2\ntELvdh2io3+90tq/TRQgPDsz5qASIu5MENg203N4fYe66REg4ZUf7fodYB8ooqH2WTTEeNC5hg8R\nShBstIDKhxr9ioS3W/tJRCsgB+bAtA0CYhjRQQBomzzb9jSvvZrn+x0/jY6r0qzWLDcqtc68+HWb\naTOm4YSfV75WXns2mO0Lq8QSo7ppMpb88oSZusZs5gafcU8BrudnEDB01b16/ljmS8AfIXruY5UH\nfulPBPs14BM8l1f7eXJp4EOH8k7h4NXRnrC7je/rH/S1vt/aP+8heRU/w+4QSfXMrmnbqRAelsC9\nK6/Gq6z9H4gK//8YP0kfrQ9azCLKSfaf5ASYxtSzdzAycnUxxlc7qGc8iHrm6wet/RyiaUQ+sJmT\n7YW95HXKyNLZ6MFYeXJ5Vc6H2S4ECNIWwIi2wzNth9fJf+b++/bDi7NH3flvtfaTiBbAps3MyN62\njz+Eip48fOVA/uS7pcbvtfYTiFZ+VnYHBKDny00086cT/vMHesOVjeC3W/tVvpMPi18501Yak/Jw\nNDfUyaFPJwoIaMwDsuJShrPyNR8HoW6GJf9cds5JYE4J8O9SBxAXn3eu565VQE/w+jlrP5to5c98\nB5+KXujRN75l+zB0TN5Hr/YYvwkce5gfniFtzzI1Q88QG6l+lFQDF8DbH2bHfAjYA0pgGbHDyZBd\nGLSYZjdduwY+DOx7VnfWfs0u2bXbAWDoo7DusG+RPwDcHlpYEY0JtDsATd22dB2i4/6DVvJ7rf18\nonn0z8aUmnxQ/rNq51oHBTDFULh99eu91v4+ogW3MGt/a+q9chMt2uBmy4E3X/owv27tgmgPmPuv\nH4OAuJJA+GfoI2DeS29+yLe+D1gfTbPYz2X7iBJjWnuPfUBICLXFr8H61z2pReh5l5bl4uIC/SLK\nuOddnpsdOYBO5YfZMXLq2gE8sevV1n4a0Qwoojhx0Crp6DB04HDfJFXAOfDOq+3Ut1r7B4n2PCTv\nh959exdQiGgfyDgiu0qKrHO9ztpPJprvXg2740mqnmmwkfgv0FB/kmjurVvnNcWQzKNpU8/Utgim\nDS/617ut/USifSCPuI40AgG7XscMWToTfdmruNUPAs94EUvlqfb47thNf8fYrkO2hFzr4zeH+Q1r\nZ0SrtlGWnexX1JxA9JxikDm86woPc2EtgDHRrH07/jfjWSuiHf5bH/uXwHse/q2/zdovIWr8Ujee\ngUzZGXsEEMje0N93MNtX9na4AgprR8YkTcO1dAsuIA0dsIM0KJSdV9UlDqBs51qu0vPu2gE8+vU6\na/8w0RpYRJHpJXxoaPdGQ0Gi8sb3oaKzd1n7nxItgYsIkic9siJGADbqBdaxZWxzHw0tvsnaTyKa\nDa1GhzcPBku3Y8OOdS4iP/TT1v5xojVQtP/xQYQRO4Bmh0UOQOetO172fdb+fqLV0MKKHZ5V9Jqs\nxV92Dbztagv789Z+KtGeP8wx1X5J/rOJLA7tZsDPn9Dm3/AI5bZRjuctJ5FF7ofkNfCOh9xmpbVE\ndN+3ORt5WJYO3ctGVvt9j+HwQkJIebJ3m+2zVgw54w7ZW0bWv2MTamDje95RXRtrXdl5mhLXBFgL\nY6zWddOUvqR08DnjJLPqFR7qawfwAl1vtfYPEJ156mMw7NVtOExDJkn5gOgtD79Zf9XaI6Klh+Qx\nYd1JV5regezj8bc9Njkw9T6gvxoxHhKXxoYl8Kb2k7zB2j9IdBEtddbDW52I2A45mBALrx/ECXzQ\n2iXRfpuA7n9c1X4XGnKr58AvPszCvt7a/7qNqPqs12BSvW4/Q98JPVkuWFlLROc9o9xxAHEswiUX\nv/ZIjxHmthPRtH072YsGGuADj/2y32vt5xFNI5VXP+89GA3U7ZCc2nIP3uSfxlX9XFKqlPIjd0ZS\ntmo+Qp2j1pXWsyFVZ6eKvlPz0Vw7gBfu+mVrbxKdeK4gJovj4yd6ZiKcT/UwcHjw+qi1APZ2YOQw\n41cOEbJhi6wfL1YK5MCUaB4xJ312OInIgb51/ltADpwD30JUA38veqR3WfsfE53tWOr4EJrd1HNY\n7auwMefWApgSzdrOlaK9PriwNmJ+3vFIq/pmaz8x8qZ9RNU3OrYXXsTyx/zxqP+rGOVxO0OT9Nzz\nB57QA8Q3jflAC9x/0u/4W8CRLyruo096ULavbscEHa51W/NhDIvcCq1bZee9ev5BB9AvO49TRMW1\nA3hBrw9bS/6sTtsHNSDiGKJ2At5HthGd69RalgnO/HigDkaWQ3ic9+t7n9yxya3lk8nDiYI5CE+i\n2k/yPTHH6kkMJrXOgK8hugC+3j/eB6xdEfG8i0l7qQPXeYlF1l4D80sP8765tUT0PDCJREFxnNtf\nWOMR1a8+xsK+z9pndyCqDqVmehCk4/AeE9s9lFHmr5/5qubiCvd9ve8zof2erDyD1wB/ffe/YF94\ncctz1v5XRCugjDJtWS8l09f7VW2+1w7Rcdq/hQYareOed50al1B2PszI7S47b66sfL12AI+7+4ko\n8XA4G8KnHUJcPbaN2PUY5ZCpEr14uXmidx98ksHVeJ0QqU+jhZLpxjeHCGQC//c+8KVEp8A/tRbA\nmbVE9OE2NZ8OMQ/9AK18VFcXL+wu8iHciz/rbz+Jhf0ta0dechM4RuGjXXupwwu1bE8E2z2yM7gs\ng0V0DoyBvSi7bqJ2PVzN8J1E94ESeNmLNOT2LdZ+ItEcWF+aaetk+2hI4BC0Hv8r5yeiev4GGBmT\nAUm770iooueS0sEnXLcLjK9Sdn7tAF5Aq1dG4o00Ij1iOLwGfveFNL4Blfc1JPoFu/WuBcmAtwNL\norkQEyFGQiRChL/EMmoun0mtDZJH0Z5g9XlE389lZf6f3bRlmukO6pljrl957FeO7ZokGrc1V8Zz\ncU/2qqI1nHlW7YEQJMTR732RjObl1/t95uwZgFuYiOixVdQ0Zep/J8BXEZ0C3/pivNH7rP2PiOaR\n8CkbSskoD8jkDjpOAd8Y7cmbwE9GQNy1V+J+tJ3whev+diMAPGTZ+bUD+FiEP9JzlNJb3rOP4few\nHx+H/x08qFqIZZLMeLxq6HBrLbSWWkulMq0TraUxwphQP9wpufocoh/2LzXo5/qZ0hx4/gVYB/1i\nxNSBZx8NkXvB1rBx+bcfl6YfwNuIxsBdoinRiCgVIoT/zHWE7qodmMVQ728QffuL8Wq/ae3Eqy36\njJz1hI/cIbX4Lt821UZl3jXwF7gPUtTzLg1tVCIHcHk6V7XdTGCZNi/G9/297gBeRDPxcXi9m2hJ\ntBJiP8tSbnrOY8TD6DSerlXXVNeTpiGlAFhjjA95OiUUf4rop9qran/PLHLMNG4bZLYd3m9/fK/G\ne4j2iZZEcymnSULcDDlMV9caxnB/08Raaa2IYuEQE/wNov8A/OgTetOfI2o6EwiiJitfGN2l8Os/\n9TggiYbxdtBYIPF/RIiMKI2b1/qa4dBU9U8BP9IuoJFD6GEXAtBDZefFx5z9v3YAL8HrTUSbdoIr\nGOW/+qDt9Q6iFdFSysMskzzzaD7HbObG+cbDrXh2JtE47HVjuBECV8NySnkJHAOfSvT638Oe9el1\neO8nWhLtS7lKU5FlyLLtED0edKMUmmbUNIlSQmsyPJHXDpY9fzrR4xi4kIFYttnROAOxBv4J0T2g\nBr6yDT1jNNYXv7LT+hkpZ1JOWNQfev1bC2O4cXpqTOLbTH0OsAZe/aCaj8GrGQr/771IX/naAbwU\nrvcS3ecBucBBRKaH47EBXkV0CuTAlw2dw3cSLYCJEPtZJudz7O3h4AD7+1guMZls57lzx3MufYQb\nt8nxUQqkngcYAWOAJTEr4I8R/fzveXT1dF3/hmgmxEGSrEYjN/pqOsVo5LBgNNcTVSWrato0Vike\nuRG3PJr59MDmUX3A+72YmDMQMhJta8/MdDIQp8DLiM6Af9RzA1mUhWI09lPAQog9KRdpCvZznfGo\nSiVNkyiVaM1+zvqOuZ8F/FA7t9QpO9/lADpJ5vMnpC28dgC/565fJnoeWAC3OdNFJKLRAuF4zHzp\n2RnwjUQfBb6hveEyYCTEMk2z6RR7ezg+xs2bOD7G3h6mUwjhZrufnrrpesbwICSpdWJMYoz02eDE\nZz5HwARYfMxrW66vx48nFkR7SbKaTDCfY7XCaoX53HU940n3RYH12g0/AQQwYrtvTGZt7TdAgIN7\nj9TVrpuBiBX3vsN21c5AhNA+Bb6A6Duifd5BY+8lyoC5EAdpOg0jHsdjZJmr7OXOzzxApqpGdc23\nNsaETul/BjgDfnJHjcvgVUcooXqYsvNrB/DQ12uJlOdDYob6r74kAtK3E2XR8eAmlOgk6HyX/PiE\npMCXE30Y+C5rAbyVaJ9oJOVyNMJigYMD3LqFZ57B7ds4PMR0CgBlibMzZBkAlwmoKp5+l2gteNis\ntSJq9sJugKH3ZxH9f9cg4Gm43kG0RzRNkv3x2G2GoyMcHrpQIEmgFLgf8unpdtSzMZkxNQvDiBJG\nhJEbYB/wUNuAMxAropmUUyldxwVu6mMMjLHG1FqnxqS7MxBfQPQh4MeGbpp6yDudTLBYYLXCconZ\nzPV5Zsib59hswAMmiUbejGTGNNaGt/t04F/2WKBdDqCK6ssetuz82gFc6foFIu5FvIhS+aFAPAde\nSXQC1MD/8dRapXcTrYClEHMpJ0LIMKTUHw/F0889cdnXugH4S0TfZ+0YSIimaQo+CYeHuHkTd+/i\n7l3cuIHJBNZis3Fjj3gaBv+fRQEhhB81Tn4MSzzfjn3P5NqyPiXXFMiEWGYZZjPs7+PmTdy5g1u3\ncHCA2cx1wL+4wP37Dg3w1PumQRCG+UlHcRwwAqZADnwa0esedOh+jagEVkT7Ui77GQhGn01DTTNS\nKlFKao2hDERgovrs03uJFkKs0nQ2mTjC88YNHBxguXRjXpoGm43zcyElwH7OGB75kEZ+7k8D3x0d\nLrl7tlfuudm3fxwYn5eaA3gLkQD2vAQ7rvdRUfHqwvMh30B0D3j5U+UG/h1RBewR7Um5TFOZpuBf\n2KZMXPLPE5cMgPuVh3+B6CsBKcQ4STAegxMAh4c4OsLNmzg8xHgMYzAaQWus1w4mszQoZMyIXCTY\nrgaI3cCfJPrpaxDwcR/+r4jGUk5GI8znWyzIocB0CiIUBU5Pt2mhokBRoCxR15KjAaAPBwMamF3h\nMSpgJsRhkizjDASz8+hlIOp60jRmRwaiBA6BHPhMojBY7S1EB0RjKVcB8t6+jdu3cXyM1QrjMax1\nKGc8dsPlefK7UqlSjvBsc54p8OeBjwL/OqKhBq9zIP+4Ef6+dBzALxI1wAEwJRp7PoSIbBjG5Efx\nBSVA5n9fRvS8L179+L/q+HiMx1vikrU6fDyYu6yqUdN0iMvYF5bAMUBEUog0TTEaYTrFbIbFwv3m\nc4zHLsQLKTKuDPB230YdDW27pzl7ggTQwOhJs3nhnH/BC/nhXte+b0wk/rUXfsO8Orp7DfylF/iO\nGZAIMUlTMP+zv4+jI9y6hTt3nANgLCgl6toFyLz3kgRCkBBExINFKQoF4sqAEfAZRJdM2nkf0Zxo\nP0mW/QwE7/Cq2jIzmw2IpLVj3tvGNNY2EfU0BebAPnDaRjkp0SxJaDLBaoWjI9y5g2efxa1b2Ntz\nSHe9xv37IHKZAHZ1VQUppdbCzxiIoxwOdD4ZeP2lDuDdH0925iXiAN5ONAUOhQjFqy260NrG8yFc\nvNpv9UOeD7lKlHTuxbyIyjiZXGLT8MUv2Dd+v5dnuOOxXDozPRpBSkfRFIVjaZi49CL9zvEIYk0Q\nSSGElODKL/6xFiICvy4O4j+wQo4JJ9++NP7Zdv8DPvyPoAN5jkj7DgT8veJZiTy74zuIToEa+Ion\nt+xvISq87lBEr9l4ELkB/qm/799/op/7OaLa28151BapAr6f6MK3Lfs7T3qP/TzRAUBCZIwFZzMs\nl44e4d9kAq0hBMoSkwlGoz4QtESd2SZhuqTw22DyoAzELEn22AMdHuLGjW0GQkoohTx3zIyUW2bG\n16V3MhCZdwP7HgQ8R3QIJFJOswzTKZZLx3nevo07d7C/jyxD0+D8HACqyinf+GWlhJTOyfmRnwHv\nBqzzyUAOvOlpsJwvBQfwHqIV0b4QyyQZBeMVNofWDNxSrVOlpDHMh2BoWOB/T/SDu8/VW4gaYAoc\nefcesgtN1A7lAvgWovNIjPykrncRrYgWUq4mEyyXODjA4aEjLicTp9XhoXTt4zHyAIgr18PZYDdg\nAMfhsMvkRePxRnnuUr6bjZP/lyXqmjlf9gSK+59Ev9glWO9r+fA/lAlOgENm83y/rTDevfYTEbjU\nc+bFfxfAtzzesr+TqAHmwA0gjdq86IhbKP1N58Ap8A+IzoBveuzP/QtECbCM+pjadrlTAayANXAG\nvJzoHPiaJ7fHkoAFOQ5gfDmZYDLBeIzRCFkGpbaRQbxnvDinAwdNGw4GPnDXyg9nIG7exMGBU6Px\n3N2QgWBmpmlYjCCNkUTCkzOBemIfUACfQvQNgCBKhUiyDAFk7O/j8NB5mjRFXcNaN+4xQBy2KuGV\n2+EjIjfA7/hfXDuAj8HFkrV9KfezjHi/Bj4E2BqyqkJdj4iglAWsMToqXo1bwv53RD/RO1TvJqqB\nFTAmyvxRgc84NVE7lIn/TYGvJvpoJEZ+zOutRCvAaXXC8WDicm8PkwmIUJY4P8fJiQPLnrjsizVD\nVJ4BrzLmSwBjrWDhM6d5Ly5cxJckqGv3z56fY712WLhpoJTRuvHtD5mpiHMM2tfcsw9Ir/xNmc2b\nEY35rAZryFY4aj8QOguxxul54AuJXvFIa/6rRGeslyUaE2VESTRL1vW9sbbi2b/tW2fAFxOdAf/s\nkW79TiIAR8CE79tTuze+9V4oaOI/fDnRCfCKJ7HHCLBEgshV/MYtQHhjMBPI6i8OApSKQaH2oUAf\nFFofCvDGixn5FgdFNEmScQj/OQMRCCgAReG2t9ZbZibKQBAgiKiXgeCeu3MO3YhSxrtxjmE6ddaD\nXUtANrGfi8I+s5v25HecXDuAj0Hsz4LlA7aJi4UTcoXi1bp2Izo5gCUaETmrbYyKhFyBD7nREyq8\nnWgG3CCaChHaoWyjUWN2tUPhsPeLie4B3/vYRzQDUiEmSZKNx1guceMGbt/Gs8/i9m0cHLjMVZ67\n4Iin03kJM5pGKNUXa4benMra2pixUq7a6+zMiX/Wa0iJpnFh1/37ODvb+gClSmNqY2prmx5Bzz+K\nxm+Jq+UhJ8CBEHMhplJmMZtnLYwx3IrOs3ksOOmEZF9I9GHgRx5mzX+RSABHRAshZlKOY9GhtbDW\nah3fV/j7BqEBX59L9K8e8lu/k2gGLIWYEo2FSP2AEQDaGP40tbWO5Wi3k+NP+flEr3q8DfbDRLcj\ni0bwZVB8gtZrJAnKEk2DszMXB+S5g4PeDTRDcYDuzTiSO0BACkghJkxABQXqrVu4e9fJkY1xxGbI\nQDAuSRJI6fIPRBRlIEQvAwHAdpxcTHVq7Yrewy84OU976vYIFxN19u9wntcO4AW83kp0AEyl3ONU\nPoO4/X2sVi5fxILliwucnzvBMgBrt4JlL+TK2oVLe8CnEP2ctf+WqAIOiVhtOY6DAgDGpMZA64bb\noRgjrKXoHMYDH/4M0Y89xhF9HdExkAjhxJqBuLxzB3fvOgegFC4uHBHEIXzE0nJ4RHCZ8ViokwC1\ntaXWY+Z8zs9x7x6IUFWOWVIKmw1OT3FygtNTXFywA1BNU2pdWVt7iqnxjVmayAEgOo2XX9yMaE+I\nZZKMuTIzbj+gNZQSSo2VSpWS7fYDnSbvDfAniH72amseTPAqSWadLIiPf0mpUdOkWjthFVxlkYng\nDt/36mr3X2GsQ7SSciFlGqderIW1Umup9UipSuvtBusRmBr4y0T//DE2mIjfwtoRm/5AJzIrkiQu\nFLh3DycnuLjAZhN8AEdCsQ9QbSBoom3QtztvJDogEkKMOAXNGYj9fZd+YDUaZyCKwmUgwvYIcXrb\nGcfgJpCQBjAhnA/gJpS2MZ3FEqCLC+fkPN6FMeySd3k44xdTPCW29Sl2AHNgJOUqy2TgQ27dwvEx\n9ved2eIEzskJ0tTRQVy8qtQgHxLQwByogV8iArASYl/KJQtgQiKIxcjcDqWuU98OBVojEiOrNsV0\nFQX0rmsCSCIpxJgdABOXLF5m/TJnrjhBF3RBwaD0YGx8NggojSmU7x+GLgAAIABJREFUmldVwoae\n3SeL/dkB8PE4P3cIIM9tXedKlVpXxlTWVlFbrnjq4UPjOSn3s0yyuonPOYv/eAa3xzSyruP2A0zQ\nT9oT/oqrpZ3fQbQEFlIepOkoZr3T1H1ozoKUJapK8H0Bo3W4b/jKS6AE7gB/hOiBAx15gy2FOEiS\nBe+uQDeHfju++96oaYRS0NoaY3yld3zr6pHARxysOMdpba31qGlc8MTHRykXRXFscXLifADjgKpC\n05RaBywY/2IsSLtDAWb5EiGSJEGWuUaE/C2CuW+aAfGxz2AZ/kWucZCZ2TbqYVFDCHpOTkDEPAHK\nEqenuH/fhTvsBpoGStXezzWAir5CcANiaJzUtQN4whcLlkdSTuPi1cCHBLqQgxfGdF4Ziaa5vHiV\n3QBYbZmmczZG/GNyCZEYuShQllRVk6Yx3i7EYuQKWAAFcOcxuuKwpDUVgvh4MHE5m225S7ZWg/J8\nL9bk2CfEy7EP+I6m+ZIkGdX1AYv8WGx3ceEaPzChxEwa/4piXdcbpQqtS2MqoPKJkMpP2a56b2Ev\njcG5Fd3BaCQ4+mOBE7cfAMAmKc+d0SESwBjQSilflhkTenPffuBy7PUuogUwk/Igy0bcAo9vPZ26\nJWVajO/L/AMw5pOvNSckOvddATev5u+nYYPNZq71XviUQX3oc+8pvy+PZACaIfbykSuu3Xa1licd\nLvhzn58jy5woPkbVLMI5PcX5OTuAUqlC68rToR03EEIBGqpGjDMQxOQM/zjSCmQUQ9uQfhjMQERJ\niH4Ggs8453IaY7TWMlj/+/chpYO8AMqyxXl6oGOUqoypWU0XvaOK/nB1vHvtAB6LEN/yIaF4lfmQ\nw0NMJo4u5OCFo1c2ZyxYdkouBMZQtIVcKTAVYj9N58y3rFbY29vaI1ZbslFg1gUgbodibWNM6IwW\nH9EVsHqkI/rjRLc5QcenoqPEDzA2/jEciSSb/VPRiZI2Wqd1LYVYscWvKod4QhTM9qgsVVluqiqv\n61yp3JjC2tJaDrqDA+A/27YyxOy2/nNgLMTeaCTm85YkYzZDmm5b0Z2dbZkZa1NjuBNASpTuaD/w\n0UvXdsT3zbLRbOYq4JhInM+d7QtCwFBqZ4y0NrO2NiZhYVVbdMjfOr/0vqx23wsbbH/fsZdc8cTp\nK+bxgqIhtN4D3Fv32MvDR+25xl9NAqUxuVLrqprz8SFybaBCgwTWCPCarNcoiqaq8qZxoUCEBYO2\novbzFHeFAj9KdJOl1UQuAxEqWvjw8rbnDMTFRTcDYQxnIPQOZibOQHCfIh7pvggkAafNNhvX7IQX\n/+wMJyfbpFeAvL7JSgx5gwOgp8qQPpUOgOlCx4dw8WrgQ7hvCdOFTFyen/c1y9QuXkXbb7MPmCXJ\nMqRbj45w40arHUqe4+yso7ZMtU7ZKHi7kLSFaMtH6vuahhRTR6nJECTPnT/gmJ3PRhDqRGLNoNXR\nEXccHMNGa9k0INLWzpXKqqrf/tfUdVnXRdPkTVMqVRhTegdQAuFXAGVbIxHY6l0vmAmxSNOM6/KP\nj3HrFm7dwuEh5nMXeHIrOmbzIoeX9sR/SeQGpsBkdzDOstpZkszivPqtW7hxA4sF0hTGIM9xeorR\nKG6Bx20PtiyitXFGfeSVYLu0Lm/3/XZc+orDl+NjHBxgPt/etyPo0hq8wbgVQdv3BJ838xmsh9pj\n7LCFtYUxudbndZ0UxZiLYNlKsv8zZgt88xxFURfFumkYC7pQwNoqCgUqHwpgSDMTjt5WPGZtGhAn\nZyCSBFXl1GicgWBmJspANFo3PjCPq/ZCEsL6083dsUpj8qaZFoXkVwNQVTg72/q8EDWen/ONirrO\nlSqCk4t8QPXwhOe1A3j0K/V0YRqEXIyg+TebObowkOA9SqQvWI7rVpguHGiHcniI2QxEW7/CtVeR\nYCAZskdBgcDtUC6vhBy8wj52NihERuF4cM7j7MwRlxE5C6UqrftnIyYuCVgbQ1qbulbGlFqP63qU\nJIkQrpraGKV1rVSlVKV1pTWHQqW3/kX7V7ZNP/+qoVd7E9EhkEk55/YD+/s4PnbtB46OMJ9vX41D\n4wiLIEmkUjyYTPg1F23Vx672A28i2gNSIeZcEMSO584dPPOMawkQcp6jkeOgwn3rOmmamEXsV4SO\nALPjW7PafZ6mYNhxfIy7d3HnDo6OsFhs78u8RDSHB02TKCWH2i2E1ntXbLfQuXhgJwG5tanWsmlE\nUSytnXLIH5okBz1oVaGqGAgWSuVaF8Z04oDS+5X6QVgwZCCUtZXWKW9vXgEG8bG64eQEzz+/3eR1\njaZh8FG3aRnVFiPwrwKktbkxI6XSqjrYbBzhVhROA8r5Qk4L8/SLPC/Kct007jWNKdtOro78nI28\n3bUDeEEulrJs+ZBQoxEoEWZFfNDUrV+NoOIlxaujODrrt0M5OXHZ0YilZbFNR4zcsQsZMH3I9w2J\nJmVMrXXWPx78VKFGJhCXXqzJVdCNP2MdpWbDDsBaGMMikJKPhxCSSHDagH0Aiz79jzvxhqi/AHL/\n65h+foVBtzfhTkRSytgB3L6Nu3dxfIz53KVzsgzGuBcPKW4puf0AS5uCoIV6bqAfjCdAQpRJOWZP\nv7fnEMDdu7h1yxnisnT6WiaggrDK40iWIQ22P0oBPaR35N6rmZSzUM/BjufZZ3HzJhYL5/C4BxmH\nopx3yTJUlZRSaM2TOEWbugzs5fjhiaAT7zaktYkxQilODFRaT+p6lCQU1QQopeqmKZUq+b9as00s\nrS2sLSIgyL9+KNDplNn4DERlTKH1PDAwcQaCj1soA2YZUlGgqkpWo3kfMMjPhOtfAZ9r7ciYVClZ\n10S0tFbyQQ6QNzjdqjLez+WMctqQt4pcne39rh3Ak79+nOg4Ll51IUSkWU5TV6vCWbuekOuS4tXg\nEgTgsgvcDoVLrkI7lPXaGdy4ORqXie9ohxInGPRucmDwarw8o7K2YHKGtTqc385zjMcOlwTiMog1\n67qIiUt/NkJ2LhyPnwU+wxgegFcZk2mdEEn/Llz0wBq4xus+A9gvI+u/AVSvylrvAMg/Q3QLEEQj\nLj0N4r/QA2A2A4D12gXFMZsnBFwqZ1jaJC5tP5DyfRlEcvqXRYd83+XSeXpOJgVhVUcKzPuwRyR2\nhOed9JUgGvN9ZzOsVjg8dAMY2AEELQp79KCB2VGXFCsdpVc6PmyQ8Q+s/RYWCQPSWmhteMtpPW6a\nVMpECMFSAmOUMY3Wtda11lWQgbWxYO7/0PTSThoo23fnCFr4DMSmqma7MhBl6VIjnu2sq2orRohM\nf8zPdPxNAWTWSq2paSzQWDtTalKWIkjmjIHWqmkqpcqmKdp+ruixnYOcp752AC/EJXhxiTRgrSVm\nYEKGkMkfblbFfAhnjSI+RAWuMCpaifkQl4YKdoErxfnHxbEck0ZxaKs5WkQxdYRowR6NH+aVa49b\n+XhMyzINxCWTUcxRMIzlAhmfoKt95FLtOB519ITnviIsI8qsTZhn8HiWpYc66B8i2U9wAJse+RNa\nn+c75K0s/EildELbuDKTza4xXSovsoNO2uT1f31CL9jimBl/DdENAEIkUoIzSR1hFftULoQeUlUh\nuulgRWgwx3Ha/zVER4AI78uKXpYecT/6+dy5kzzfxWG6GxHZ9ogTardbeFgQcO7hJmMpo7XiUMDX\npm3H5HKgYEwTVUFWXghwORZkxNl5sG0GwtpcqYu6TvJ8FDIQrIxiBxBnIPK8KsuN3+Gld0L9DERM\nyFggBxKue2c/Z0yp1ChJUiGkEAQw59lwiQ/7OW4mtpvzNEPb/toBPPnL7SFrlQ9PHC3AmTpjcHHh\nHEC/eLWumRCvfVu0ple5ynThKw4PXTuUMBs9BJ7ANgDsBWKmVxk4aI+yh1doCKAwZqNUVlUHmw0F\nSUZQrAcMxHrNoqjLcu0zV2WUoKuHxJoWOONmZ9aOrE2JEi8/5bTzNqL3S9d3AHmU6zPtxm2Dxoi9\ni+gInOJGfr56wwG4oHGK1E16SONko05E/dL8xCNIESpCw61Djp19avxjItEYMCfmCz4GicRw31E7\n/GfCSobWe6HZfWg1476H3f7C/3mplKtThpo95Mm6BxCgAAFYbrhkzMjazBiHBaO2SDqall77jGiI\nizkU2EQD0OMe/fVQBmLCGQhjMq0dMwNM4gxEECP4ZrcDzEykQAsP0/Qigw07S2u5JUxtzMiYTKmE\nKDgAE/Cur3Wvvdy5bG/43EdRps0l1NcO4IW4tvp6Y0qlXPHq2ZmLgrlPIVvDmA/xSdG6aWLBMm/f\nTukKAVsxcjwdtGkcJvXNhTpt0eJ2KHpHpXiwC1fXgxZ8mK3NjUn5eAixAhxxGY4HG0o/xC4PSs3o\neMSpOf6Dig4GD8mZcMdsn8QWYbCqfx3V1nfH5yH8zc7M682OV7OezbNRs4dtH7rRyNl9xvtM6PlJ\nZLzsKvIBamjlB9sPUMhDBjol3Jez62zomW0I2ZSqarU9aAPHjlGO07Pd+zJz1fFzfHfmHzirdHnr\nvR1u7/J2C5dc32bt3yZSIVS3traWBzEmQOwADHs+35dpVyhQR584tv4XvVufec4qARJjSCkQKWtn\nWk+qatSuBtdKVUMZCKbmY06mjDIQMRDZ+K9vjFFErs0GUeLnGrlwxzs5FdGnlW8HW0R+zg51lsyv\nHcALcbHRkdaykndWVSnnxzhHxHRhqN9htTJXdReFrqrc75hdfIjyu5ZCU8xAOwqBNHWtYgOz1D6i\nzYO6Y4bE3dXP59r/5Y21XMKGqtLWTpWaVhW1W5/apqmYtWyaonc8+txlHBn9BnAbCCMTQtsZGjrJ\n8bHn89Ax62EqfQG8fsjV/QDRHUARsTlDYPPYcwctr9YOzPXaD9hQlQM0cbZ8qDJTtoGa9mZu2wyA\nE4xcRbjZOAdwcrIVg3MySSl40aFqdz6Ibx3nojsAkV2p83bMaTCBKcS2GX1ovdduudO099gV3/eK\n1/M+dA0T9DJrM2sTrzjazj2PimBr7+ZjBxCoRdPeDCXQr4V8mbXfyhkIvosxpmk4AzFqmkzKRAje\nhPoKGYg8MtBqSIxwHg3m5RCQM16Jb/7a5Tzbfq5sc56mZ/25P/zrrP3gB6fXDuAJXyUwDnyI1qOq\nOuT6TKYLuXYxlDJFneB0WV5w8eoOPiSmCxtrR7EYmUtFqsp1RluvXSl8ENvUNZqmjsTIHVpJ+b1I\nQ3bhgQqNEZcyWiuNgVKBuNzUdeqPhw1CHaXc2fDHYxdxqXvH46PAHJj4VpexA0AEb/sUUGcWawAK\nJXAJ0OGyTOaaJyGXc3rqtDebzbZC5/QUzz/vfIAvzd+2H+hJm5QHN4PtB7Ytg+IGqGdnTk/FuIpF\nR6en7luzHryqUNeNUlXkeJqeqqpTEfpHid5o7fcQPRNyTh2vwy38mO4IjicI3n1Vh9a66tWgdjTv\nj7DBwvUqa/8K0SwaGeRCAa+v7Th4vQML1j0sGJjA00szEIYRZ1uMkHpmBrzJrVXGXJKBCMxM0Q78\ng8s8BWYxQvVtHMPk1LCN457BHQfAt9BDr1k/JeH/U+kAeEwHWZtbmymV1LUQYgUIVghw65jQq8e3\njomTRXnEh8T1q2UUtlRaj2K1JRd/nZ1tm+SwXQitQlhtGTqj9Wilq7RD2XV9tbVf7+dsOOJSqdqY\n0phMqdRP5Q3EZTN0PMqrHY8PAStgGoGA0NUkJnPj8xB3fIuxMB/480vlrc52WFtqbZuGuM0AY7iq\ncmV3Wm/70rAhznPXio7bkUY0dEfgFGdHg4v6DqJn+S9YWxpTN00WPjQ7eA4jjHEtAVh06AuCEKpe\n/a07kqqmd9PUL6CK9I5b8QL322Ggw3/gdQjvy46naQqfwRrcY7ve96Gu3waOfAjPwVY/FBjcCXXE\nuQ9iQWYC37wjGjjxGQjyzbdZZ8xNubtiBC65H8pAFH4sx7qNt3T0GB8CDj3/WfviCe4O2dntpt3m\nL24zVUTW3/ZQzmufkvGCT58DWHsJTWptyoLlqlLWzrWecPFqqAbQGk3TBD6Ez22kWe5whbF8pVBq\nUdfEUSGrLVn2EzcZ5XYoPkArvF0YzC5cpR3KJddZUGjw8TCGLTsTlzJqW288LxEfj0DUxAk60w7l\nePt+FNgAC58JSLwPiBmMmAKybYgQH5sKWANv2X0SeE0SoLS20HpdVQsOh7n6ieWtXGrHxRZclnlx\ngTy3VbVpmlzrypiyLf2uHtSKjv+nlGW1Wm/q2jkArrll1Tk3hQ8QkO+72YALgpQqPfNQD3GJu+BO\nDaQA99vJm2bK78sbjNNXodFIaL3nHU8ZtVvoK3qbaIM9zvU6az+FaOl7WHEokPptQNGYGjNEBure\nZohlYJc0R/oWa7+UKAiIOxmI2AFYz8xckoHYeD/Uz0CcAz9l7Z8lmvsYZQKMo0buMdDRQxFP6WU/\nGHKH5W6Uc+0AnsD1PDCJ+RCtjS8gHHs+RPjiVSfk8sWrrOXaxYfE9Yq51hdVteT0MqstuQgoaG9C\nI6D1GnlesRjZmNAOpdrRDiWWo139+ghAfk+zDoeJy5C56og1Ve94dIhLNaTVqYEPAvt+1tUkAgFx\nGiDQWSIyCmgTvjWwBt5xaRxUePHfyJhcqYumSfN8zH1+uKaBUzshWPZlmaYo1l79zaX5ZaRrCuag\nc0TDo/xNa3+QKAEKdjxNkxbFPPT44x6o7AD4viyuzXMUxcY7nqJXDhp+qn1f+A/HD5mwnFfri7oe\nFYU8P3fKAk56x3MsuP5rvUZRVP6+cRlq3SYwm4ffV4PXz1n7h4hmQA7Mom0QQEBH2BMeoxPZdJjA\nB7bGex7Y8yeFTfOI27YT8dSH7R7bkYEI1H/TEyOE2Jy7tP6/1n420cYPdwvvmFzKdAU3gyHIG4Ke\nNz0l4f9T6QBebu3Xe6lcEHI11pZaZzuKV5tQvNrjQ2JKJI6IN0pldZ3k+ZTZpLgdShBs+HYoRVlu\nfDuUst0OpYwoJvQ6olz9+i5rv5CoiQApz6XqEJeIJBx6iLgs2vKM+Bg3QAF8xFoAN4jYB4yj6G8r\n2olmknSGooT5hafALz/oGKyBBUDcOM+YpGmEECuiCadGOQHA/iAS/9Ws/2salreG/jMd8V/VXmrb\nbj9QsETH2o0xiVKiqkA05/vmuavtCA2XqgpVpcoyr+sNdz7w/QDiitBqR0WoAd5oLdPc+1wcYO1I\n66xpkrLcI5Kxw+P7hgbURYGyLMpy43uvFj6j0+m+V7WbENjdrfeucr3N2j9AdA4sgFmbD6S2p298\nqRcNYcFgyt9wBZv4Sms/n2jmA4gAPlJf89y5tY7QT7UjA2HbWuT70e3+PXAL2ABLYNre6p2kl4r8\nXN32c32U84anx/rjKW0FceYBNfFwR6LG2kqIVOtUCG6T0uFDlDG173Y7WLyqO0IxY2TTkPj/2XvT\naNuyqzzsm2s3pz+3v68VOCEZ9vAYaRzsDCcOjQFjiO04UfCIw5BtEZPGOHQWCGGMjY2RDcYoRqEX\nNqDGIAQCiUaIkgQqBKWuVCUJCcsEGxssVFXvvducc3a3mvyYe60zd3Puu/d1qiq9Pc6oUZKe3t57\n7bXmN+c3vzmnMsAsdEBsiZHL0rDU0vNLvWrLok+MfAeFgv8BOARyv9VGfcQlOmqEbuaq6uNnW9na\nZ5wjogSY+YMRulnEzZFnXetfAE+e7wy81LkfJOLS08TaSGsAxrmpMeOyTMKsDy/UKasqD+omL3CS\n4j+pcTId8Z8sB11xjtS5xLlIayLivPq4qgZZVgOPl//qc9w3dECqmm2m5If+RudeRVQXiFkbaU1F\nYYGZtcOyXPfbCYKoqqrKMitL7reThft2+u3I3qv2dr1Xz3l91LlLRJMmERQ1XYGgO4pEWoualjff\nzPt3r48Dez40PCMDYc/MQFCHmq98SPpu8SQfc+4FRHvAqeA8E/8urbfQTcKzN8rJfHjxEADu7/Vx\nwYfYwIdYmwKRta3aJeOnuZ5BFxb+r+Lv/eeApbXKGJQlk0vcDiX2YmRnbcVt0YISmX/eO8uavVB6\nxcj6gm/9s879j0Qz78uM+8SabsPxKPoSdLaZoFs0b8dFpgwDI3+vRICBap5Jvt1HL3gAFv5viJwj\na63WBiitXVVVGsfM5oH12sZUQfnXqswU68yInvc1I6qa940Ay96ltU5rLgjKtE6jKOH5gpxuMSZU\nhK5ZRGuLzifOfBzZlZ0A+HkiDSx9mVXMsgWGc2NGVTWIY75veN+S2UutC045NDdYtqHfjsT1u7w+\n4RwRTQUGSAeZ+lwBuQnZJj5xkS3xVuc+j2jm+RwJPNGZKejzZCC6WuR/7xyAP0Q03sx5Gs+Xquae\nlyECv+m7n2vW/7kKAD/i3N8gCm2NG8WrPlo8mw8phJCr6AiWF512KKuqSqN6rGJd7WVMZW3py8RL\nb4wKb/1bYmTXESNnF3/xn3Hui4nYwE2DeuEc/lHhQwfq0+fx8ehtIBxgIBLa0FZ9ALf5/Pgd7f4T\nQAGaF9xa6yWhqVJJVcVKKZncDuomweYVZ7J5csFlMdqRHw4VNdseZMakSsW+7cG69U1QVfGtfUVo\n677dyiwNfC3wq0SsO/wjwMcAA8T8vrz+4b4B8AJ7yZofrzgqBOm06qtEtfe6ElVugLHvrpr6YuOW\nKyApmhL44B1tibc79yeJxp59amUgpNk1zRgXTWVdKwPxVcAbiGTC/G/4x/u3zk38HbucpxIgp5pR\nTnjTJfCh56D1x3N3IMzvA5d9wq3Fh0R9fMgmAMj7/IVTQHH7M2MaYmTfeozFyLXgkvUY1nKfcSm2\n4fAi62sSUm2ojbrt9YvOfQ7Rwos1pXqBOrynFpmr1vGwTefl7ASduw+b+0miW8DnAo+K9gMGqIL4\nT6nIs3kuBHMMA57Na7UfWHmOy3XEf2Wz/ujlzn0LkfGvx/ctnUut5Q/NEUAQHYa2B1WTRcy96LDV\nBCnc9x8IU8JfZAf4dSDil7JWA4W1A692byTzfeu9yutNz+i3091gb7l3Xy3AQO7djrQJANL6V8Bv\n392tH3PujxKdeHaebxd1HPMAAKYTgkjf/NvFiSj9VlkAr/RJ4G9xbukcET3jFUED37hXcp6qLz1Q\nPGdN/3MbAN7k3P9ENPf039jThV0h1yYAyLxuAR09zKkQI1fGpNayVxj5MvF2ZzQvuOzNLti+w1nc\nxbv/NnDoM6jjDknaDZB1X4TuhGrtAaetPkR0E5gDl4AUeBFAwOt9rFYF8R+PVWhqP3Qg9DpsXta0\nwt38dus68h6i8/ctiRKiBIh8RWioetWiIrTsKwha9slOXqFUJPrnaP9//wIgA57kv9PagW+9twYe\n34ogvG/ZvG8AgEVfJWp1fxrRBD+AicFWVkADN+7dRvqIc1eIbgHzDjvfOtdRnxjBAd8HxEEe7T9f\n6c8+T845Bm4CLyXKmyA3EumHuBnyBt+/vGucewgAd3W90bk/RzT2fIgkKHr5EN2UzZUdfyEEjAvZ\nDoU3H/dGbmWHQpWg31utxjirptpSFgrejVL4950D8B+JoHXQR1wab/p7j0dI0D1gydpjRGPg04iG\nQOo1rA74PwHt3OusLYGBbz8Q+Zba65BFsHnd9gNZE86t+GO/3HnN3wOu+bYHOlSECtFhYwuJitCu\nIV4K+U3Ybz+cpnEQpAGGg0VrC5Y2Ap8JvIdrznmkpei3A7HBjKj5KjrAU3UIPX7I5f38iO6B7JmP\nO6eIZsC0k4FwzSkILd/8dUoNuD5GrKQOXpofH52I31PAlxO9yjX6qyZEMs1GHueeeu7b/ecDAAD4\neec+l2gBzJtiteh23QtsxyAG7+kfAgPgh5tiZK6GVx3HsLcxTt4RI7fUCBfSRWy6/o1zM5G8ahGX\naB6Plm4hJCEef4Bb+aNEBbBPNCcaR9FQqTh0Q3MOzmlrv9zawrnXGCPbD2zKbVSdCAAdN3xTK7r3\nEP1NIAFeKzbG0Lc9iDdUvfYCwKojvjTAq2ez0NaUnIuMiYxJjUl5kKS1yjly7r8GHuX7cgTQBZ4z\n71v15fNl86VHvHRYi0V78XPHflnvlcciA5F0HPNAzf+MUpMoGnGXb6UCXoGT6tYWzoVBnt1izL9G\n9KNicarnkaF/fgIAgN8BDjp8SNxJSUkzvUmwrIHvJxoSJcDf8RTw9xmzJpdENYq7nRhZC1ss83LF\nvSNnT50joqf8BNpUEJdJX+ZKJuieeLCb+4NEEbCr1FYUzeJYcfdjltWiVlvGxsRaJ8b8NaLc2ldb\nG5/ZfqAFANT5NLqvAPX9RAUwBbaBBHgZEQH/xLmiSTVEfdVtvYbYdTbSaw8P14PDgqazLFGWSVVF\nWpPWsJZ9iP8WeHuHx+uttm29r+7L5zOn9w3A24hSP+VRtuJZAf+CiLuhff0nycA9SlSI2RuBmg9I\n/JXNBwvkTCoI+hYAvJloO4rmSRInCfgnRrtA67iqYq1jYxT3eXS1t9/STH8p0es+Bez+8wcA/p1z\nI6KrneLVqI8PwQY+xAI/QDRVaqTUQKlIjJZ8aRxX1n5nVW1qh6KbdiH0WO4NL4q+Xrj3KjsnXaQu\ncQlvCH7rge/vJ4kGwFSp3SQZt+Yr8DqHmbdFEZflhIi0fhGwcu41ngVyneKjSrB56Cx4sIZh8trH\niI6AKXDAME8U+6TOt/k0wHdxtNcRg/cCQNbZSK/b36+nUo/HdVVXKGPm9s5ZpopiBFitjbXM738W\ncAq8py947d43bwq6WnxXCfx9HxGu0w8CAJg7mgMnwD8lugG8/EHtB879pMAE2GruyQCoS+AUeAXR\nAvjmPhjg3S6z0O8AxkrtxvEWD9jhHy8+IEsIURRpWYLIGWOtNb6Na2tt/yLRz37KYED8PHiHzDkA\n25v5ENtxh1ve4uuUmsfxhAd0hLFwzsFapfXAmG+KIi7/eYUxXXKpVW/lNouRl/cn4yrPRiowQJbt\nZMDNT8a2/jC7okrtpuk4DMCaTjEer+fYcGsN/imlimIAaK0LO9vyAAAgAElEQVS1tf8LsHTutZup\nGNNXmBPg9liAEAGHRDOlxkoNokhJAspaY21p7Tc6V1j78g77JHvCyBZ48r6vv3SpHh63vY3pFMNh\n3aI8jGnzEU/k3MC5CkiMSfzwlv8ceNcGDVvLSGFD86US+G5gRJSykMmzKNz0uPIKooFQuQyAv0v0\nFPD993lvvItoAlzlxI/vVCrnC/GzjYExMAKOgZcTPQ28ovNgkqb/ENGYaCeOt4ZDTKeYz+upaqGL\nFFfsc1MNpUCUBjkZEWfveB2GACfV9oAvIHrkUwMD4ufNmxw5xzl/GQecQRfy4flRoi2ldtI0CZ4p\n+w7NwdAoy2FVkdZfA6ys/Q4xm6nlRLTqRFqFgr9yu131ViLdbCxcAl927r14x9m5NxFp4IX3Z9OP\nlNpOkvF4XNvHvT1sb2MyqUd+cxcEbnzmB3Jxc4jKucS5BPgSYAG8prPgvYU5VrT9eq9zTPtMgLlS\nWwzzcrSvLzOOtB5pnRgTGfNN1mbOZc59RxPspcBGNXugvvHwENvbODzE4SH297G1heEQ8F2keIBz\n6FFoTGJtwpO2fNYhAf4Y8I4NAxhCt9FNzZe+i5MrSg2USsXIYmctj/ksrE2ci8OcH/FXKZ8CvR9f\n/wNEAK4QjYmGHpyCxDaMmA49mWOvLuV/fi3RDeDH+p7t/URbRJM43h4OMZ9jdxd7e/U859GobuzK\nfVW5j68H+4G1pXO87LFziYfDITACpsAc+Dyitz/MATzg6zEiPNLz3/8E0dIH+1+9+asEPiTzfO6g\nDwBC7PlTRPMo2kvTiGf/Tqdr3yE0AmO3NMuQ5wN/2F5i7dK5JfCd4nz2lolLteWjG578cSLumZwA\n805czKQtD2u8h6TtrxFxBRz7YtwC/s1Eua9dOHupz3m9j2ibaBxF8+EQsxn29nD5Mi5dwt4eZjOk\nad36mMe/sDnmGZDGJMbEznG+js3WC4Hv77B5qo9t4zbU3JHifURzYB5FO0ky4Nm/TECFtuEB5osi\nLssxEY+ascBLnFsA//B2FaE/v7OD2Qz7+7hyBdeu4dIl7OxgMKh7ix4dIU1rOoLvVVVK68iYyNrI\nly6yvfsTwC912i1o3+FAdRrR8B/4QaKtKJomScSZFYFtZExiTKJ1YkxsDCefydPfMsh4MdFTwC/c\nU6v3fqIxsK3UNIrGURSF4cY84dJaHnFTWMu5WSV0X7Jl1guJfrr5YO8jmgADpeZpiskEOzu4dAlX\nruDwEDs79VwHHhDCTcV5a2kNrZUxsb9jJAa3JR4GuFHonyf6uec7BjxbAOA3iCww3iBfu+bFdqfA\nK4luAsVm7lLyIcMOHxJY0bcDI6V20jSaTrG9jd1d7Oxga6v2HXi6ALfk5YSSc3Au9Q4L+w7/N3AK\nfHsHXajJzOYbysSfIOI+JJf9E0KU0bdI22PgO4luAP/o7jblrxHFwAzY9TRxSzEZlvr/JXoGKO+C\nJh4BiVJTPqLsIF+7hmvXcHiI+RxxjKrC6el6iqePt1CWcVUppjKcC5q/FwFHwGs6/WfQZELe4x/4\n/URzYBpFu4NBOh7XLMF0Ws8ZZ6PMMM/9PpWKimLI+i5rK+dS4KXAKXAMvLIvjnwTM/5bW9jfx+XL\nuH4dV65gdxeDQd3in0cLMM3FHd/iGHVdORERefEPv9R/A9wAfl04EOrMfjs/ptROkkzSdJ1cCU2r\nqqpuXFiWaVkqIhjD2NYStob08j20ek8SzYl2omgrjhMefRzC62COqyqpqkRrZQxZC2s5N2s6dF9r\nhKoCEqJRHA/Z/d/bw5UreMELcOUK9vYwGsE5rFb1KCdu55Xn9Uy3qor8FA0lADjM62bfcYnn//XJ\nB4DHiQyww9wlcLOvS+aOF7oMfZh2A/hqon92p/WrHyIaKDVPknQ8rg3TpUtr34FnyvNUJp4v5qeT\nR953qONHIAa+EjgCbgFv7qgtWZH94b4neYxoCrzA645iWXrKFUO+0jUVvwHwzURPAT9w8VP6XiIF\nHAJDotSXOzlRJsM08bD5uwF8DdH/c/HbvZtomyiNovFgUPtoBwe4cgXXr+PSJczniCIUBY6OameN\nO2xz19UooihSWlNnik4E/AXgGeDRDlvCPJvsRzQGhlG0nab1h97bw+5uTUAlSaPzfoB5axNrE2af\niJiDYt/wrwM3gTeI+74+SUace5zN6he8dAmXL2N3F2mKqqqjnOUSk0mdnPQeOvnCcjaIwXXg1/zD\nwKOd1nvdStSfCMmVyaSOYiW2hZ61qxWUiotiyIaVa4w99z0CJt4nOLl3mf8p0XYc76YpjUYYjzEe\nYzhcz6/mCJt/ZTkuSx51Z3x6NngkLNm66gerAfhVoj0gVmqUJPXi7+3h8BBXr+LaNezt1fNEF4ua\nCOKRrgzGcQwlVp+IfNgRkIA/twG+mOgXn9dBwCcZADiOm3nuMiHqrWGcEYU2D/IwvIToE8BrLviF\nHiPaJUqjaDYYYDrF7u7acdvbWw8FPD5eR+5BSFBVke84rQDlQ0g+qJ8NfAJ4QhARH+l7tg8RWZmQ\nbCriJWlbNElbEhHGlxH9i3O/+L8mOgW2gKlSY6KBUolS60Qc39G5ejq2WOpwJL6O6OPAay+y1Iwx\ngyhCmmI8rlna/X0cHODwELMZlEKW1TzJZFInYEITUB7XTgSidVQnYOCPAgXwYb/aOfBvmo/3BNGc\naBrH49EIW1s4OGgQUDzljWf+8AwyniIXCChrI6KagxIUwZ8FPgF8Avh2pZIoUkmC4bC2v1tb9Y/j\nG5Y2DQbr9wocCJEjajVwbr3jHwd+Y0P6ygKvBqYhucJry/lnxjaZXDk5CcmV1Beut7Bt4OnvXeDP\nEP3y3Vm9x4nmRPM43uMjxmsym9WZf06NcG52sUAcY7mEc3Xmn9Pjvlwr4NMcOAD+NNE7nEsARRRF\n0ZAXn2/BOYD9/Tr80hpRhDyvgUduLb+7nC/sh1h8JRih/GEEcJ+u3yKqgF2iLaWmcTyIIt+DtwcA\nJkQRoLyXhGbrq4vKtoZATDSOYxqN6pNz6VJNTezvYzyup9HyeG6eUc6z5pOkjtyVImulW6pE/PgZ\nnkPvpVMfJxoBc6XmUTRj0RH7noG01TqQtpExitlSQdqG0PivEL36HC/+YSIAe0TzKJpGUcI0sYec\nyFquURoYUxgTWctC6S6xbi6y1L9MdAiQUgknXYdDjMeYTGoVENMmbHN5Ydkvbpp+R2Q77fWdOKgx\n8IeBW0BXs/FOogMgiaKp5IivX8e1azg4wHRaz+A9OamztSITgDiOtFbWKq7+ExwU2wVW0TiiSClE\nEZIEaVobemloRDSKzhPazq81KCIC/gTwTlGXEAjMNwBDonEcz9n/3d/HpUs1tk2n9VxJHmcUhsz4\nKPYMbBsCE2AMfC7Rr9wpBryHaMsHXrWDtb+P/X3s7NTPxsOWefhzyMQ4F3FiXITXiXiwMTD3Fpmb\nssRKRXEMlm+EIGM8riOtsty0rwB0t1brivyHfggA9/76TSICtpTaieNZkmAwWFuBvi4J4ygia521\nlqvqO2OaW/zgGdc7iA4ApdTad+AEALul+/sYjWBMTeAul2v3QUTuIWxHx2vjfWM2dPt5P9HUJySH\nUhHPxGiYY1yWTNoSEYyxnrTttvj/EqI3nPniTxKlwEypnTiesJFiOyXvWFUoy6gsx1qT1vdkqROA\nLfjaRLZUtgCsDVYJxtT/0VpeWO4A2rKP8tByP+fYjwhtOw1ATDSMopSd0EBAcZJ2Oq3jD54+z/me\nxSKY75ok6COgAtI7gBi5hW54PctFqbX8n79pVdURhrV1T1mPrAHa5cvy7f4k8JOdBf9NolSpWZJg\nPMbODg4Pcf06rl7FwUEd3ITkCo8wkiGswLbIY1uwtkx/T+/idA+BgVKzOE4Cv3r1Ki5fBhdJJAmq\nqp6EHMcAajpIa1RVbEysVJ2b9fgUHoxbfn0hEaflFVFt3EPqO3wFreuNzf8ilp13Fy++7TRwdc1C\n+gT4fKK3PX9ZoE8CAPwrIgImSu0myTQ4hpNJjQH4nZ5cYhw7rQN3ORD2iPnBK8BnE73zHN9pwL1t\nlUrZMw3kKf9YBcQ7hm1B0FSIsJGDd9vnPtBm3+Fxbq0eRbtpOuCEJPvCTNrynJkwgDDLQJQAQ96s\nzmmAX3wgguI94AuJ3rrhxT9ENOClTtMx0xT8Y6WTpImzjNnYukZJLDU3Ww1LfRn4HKLbVjNwbpk4\nyg5y+8D8ZlkNABxdsc6KraTWDAPcB834IWimc1YlY9u63k60ByilBuwhTiaYz2sF6sFBbYkArFYN\nmBefm0IU0nypEPDFgCGqh64E5OY0xtERtK6JxKMjHB/X84SzrH5BY7iPrPZvp0VgZ8SALX7BFifz\nHp9cGTG2sZHlFChza0x9cHKFZ5zxOicJfFdz1Xyd8FIhxLkzIujXiXaBOIqmIfHDmf/r12tw4sQP\nj9rmEWxh+3HgZYzyiXHVDK85GhizK8BbKwRYzNNyvM6QwOFdWPnO7uJqACN2l9xj8r4PI4B7eVXA\nVKmdJJkyA7O9je3tWrobx8C7+ujkdABUVVUR8Yg4SVwGU3ieuFUB4L67vEu4ajxY+eBBsL/Qckud\nY8etG7n3+g4tQzliRXyaDiaTmrLc3cXWFiaT9ihwoTsacDdgILFWapYlabvJSVFe6VTTxGGpOdEd\npCmcH/OUxYDV2X6p02alzBzY8VTsGessfav1+eR7sWEaDmsAuHkTR0dh5HrtKRtTerZai55L8pRK\nE9l9ceoSUCzzDZW6bLVlTUAL5vmbEoUOYZKAinw90RrVlkscHdXvtVjUAHBygmeewa1bODnBalW/\noNaFf0FuJqibL6iFdaYOwtXJFcY2FiCFEJaDGyKsVgBuk1zpYDaJ+GZ0p+5/rNQoiqIATkxPXbnS\nCLySBFrX+0FE2CqkZpukvMSAEJhawDlHHN9k2breoiyhFMoSx8e4ebMG4NWKAyBozUMdKlFw0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3xkMAuCdXJaxSpvWsKGJOBAXuMpQj9QFAVlVZKJw5UxjeFeF0rRL50XrOWkNUAQNrU6VCvVV9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UPnalkyrCRVZbjhy0HloycxKNZnt6QpZMkcezsc87Zzie6+Vvsn8jDPMW+aPEQ2K2MRv6r/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\n", - "text/plain": [ - "" - ] - }, - "execution_count": 14, - "metadata": {}, - "output_type": "execute_result" - } - ], + "outputs": [], "source": [ "L.image(zoom=1.6)" ] @@ -226,10 +180,8 @@ }, { "cell_type": "code", - "execution_count": 15, - "metadata": { - "collapsed": true - }, + "execution_count": null, + "metadata": {}, "outputs": [], "source": [ "estart = L.eval(\"pe\")\n", @@ -238,10 +190,8 @@ }, { "cell_type": "code", - "execution_count": 16, - "metadata": { - "collapsed": true - }, + "execution_count": null, + "metadata": {}, "outputs": [], "source": [ "naccept = 0" @@ -249,10 +199,8 @@ }, { "cell_type": "code", - "execution_count": 17, - "metadata": { - "collapsed": true - }, + "execution_count": null, + "metadata": {}, "outputs": [], "source": [ "energies = [estart]" @@ -260,10 +208,8 @@ }, { "cell_type": "code", - "execution_count": 18, - "metadata": { - "collapsed": true - }, + "execution_count": null, + "metadata": {}, "outputs": [], "source": [ "niterations = 3000\n", @@ -273,7 +219,7 @@ }, { "cell_type": "code", - "execution_count": 19, + "execution_count": null, "metadata": {}, "outputs": [], "source": [ @@ -307,809 +253,9 @@ }, { "cell_type": "code", - "execution_count": 20, + "execution_count": null, "metadata": {}, - "outputs": [ - { - "data": { - "application/javascript": [ - "/* Put everything inside the global mpl namespace */\n", - "window.mpl = {};\n", - "\n", - "\n", - "mpl.get_websocket_type = function() {\n", - " if (typeof(WebSocket) !== 'undefined') {\n", - " return WebSocket;\n", - " } else if (typeof(MozWebSocket) !== 'undefined') {\n", - " return MozWebSocket;\n", - " } else {\n", - " alert('Your browser does not have WebSocket support.' +\n", - " 'Please try Chrome, Safari or Firefox ≥ 6. ' +\n", - " 'Firefox 4 and 5 are also supported but you ' +\n", - " 'have to enable WebSockets in about:config.');\n", - " };\n", - "}\n", - "\n", - "mpl.figure = function(figure_id, websocket, ondownload, parent_element) {\n", - " this.id = figure_id;\n", - "\n", - " this.ws = websocket;\n", - "\n", - " this.supports_binary = (this.ws.binaryType != undefined);\n", - "\n", - " if (!this.supports_binary) {\n", - " var warnings = document.getElementById(\"mpl-warnings\");\n", - " if (warnings) {\n", - " warnings.style.display = 'block';\n", - " warnings.textContent = (\n", - " \"This browser does not support binary websocket messages. \" +\n", - " \"Performance may be slow.\");\n", - " }\n", - " }\n", - "\n", - " this.imageObj = new Image();\n", - "\n", - " this.context = undefined;\n", - " this.message = undefined;\n", - " this.canvas = undefined;\n", - " this.rubberband_canvas = undefined;\n", - " this.rubberband_context = undefined;\n", - " this.format_dropdown = undefined;\n", - "\n", - " this.image_mode = 'full';\n", - "\n", - " this.root = $('
');\n", - " this._root_extra_style(this.root)\n", - " this.root.attr('style', 'display: inline-block');\n", - "\n", - " $(parent_element).append(this.root);\n", - "\n", - " this._init_header(this);\n", - " this._init_canvas(this);\n", - " this._init_toolbar(this);\n", - "\n", - " var fig = this;\n", - "\n", - " this.waiting = false;\n", - "\n", - " this.ws.onopen = function () {\n", - " fig.send_message(\"supports_binary\", {value: fig.supports_binary});\n", - " fig.send_message(\"send_image_mode\", {});\n", - " if (mpl.ratio != 1) {\n", - " fig.send_message(\"set_dpi_ratio\", {'dpi_ratio': mpl.ratio});\n", - " }\n", - " fig.send_message(\"refresh\", {});\n", - " }\n", - "\n", - " this.imageObj.onload = function() {\n", - " if (fig.image_mode == 'full') {\n", - " // Full images could contain transparency (where diff images\n", - " // almost always do), so we need to clear the canvas so that\n", - " // there is no ghosting.\n", - " fig.context.clearRect(0, 0, fig.canvas.width, fig.canvas.height);\n", - " }\n", - " fig.context.drawImage(fig.imageObj, 0, 0);\n", - " };\n", - "\n", - " this.imageObj.onunload = function() {\n", - " this.ws.close();\n", - " }\n", - "\n", - " this.ws.onmessage = this._make_on_message_function(this);\n", - "\n", - " this.ondownload = ondownload;\n", - "}\n", - "\n", - "mpl.figure.prototype._init_header = function() {\n", - " var titlebar = $(\n", - " '
');\n", - " var titletext = $(\n", - " '
');\n", - " titlebar.append(titletext)\n", - " this.root.append(titlebar);\n", - " this.header = titletext[0];\n", - "}\n", - "\n", - "\n", - "\n", - "mpl.figure.prototype._canvas_extra_style = function(canvas_div) {\n", - "\n", - "}\n", - "\n", - "\n", - "mpl.figure.prototype._root_extra_style = function(canvas_div) {\n", - "\n", - "}\n", - "\n", - "mpl.figure.prototype._init_canvas = function() {\n", - " var fig = this;\n", - "\n", - " var canvas_div = $('
');\n", - "\n", - " canvas_div.attr('style', 'position: relative; clear: both; outline: 0');\n", - "\n", - " function canvas_keyboard_event(event) {\n", - " return fig.key_event(event, event['data']);\n", - " }\n", - "\n", - " canvas_div.keydown('key_press', canvas_keyboard_event);\n", - " canvas_div.keyup('key_release', canvas_keyboard_event);\n", - " this.canvas_div = canvas_div\n", - " this._canvas_extra_style(canvas_div)\n", - " this.root.append(canvas_div);\n", - "\n", - " var canvas = $('');\n", - " canvas.addClass('mpl-canvas');\n", - " canvas.attr('style', \"left: 0; top: 0; z-index: 0; outline: 0\")\n", - "\n", - " this.canvas = canvas[0];\n", - " this.context = canvas[0].getContext(\"2d\");\n", - "\n", - " var backingStore = this.context.backingStorePixelRatio ||\n", - "\tthis.context.webkitBackingStorePixelRatio ||\n", - "\tthis.context.mozBackingStorePixelRatio ||\n", - "\tthis.context.msBackingStorePixelRatio ||\n", - "\tthis.context.oBackingStorePixelRatio ||\n", - "\tthis.context.backingStorePixelRatio || 1;\n", - "\n", - " mpl.ratio = (window.devicePixelRatio || 1) / backingStore;\n", - "\n", - " var rubberband = $('');\n", - " rubberband.attr('style', \"position: absolute; left: 0; top: 0; z-index: 1;\")\n", - "\n", - " var pass_mouse_events = true;\n", - "\n", - " canvas_div.resizable({\n", - " start: function(event, ui) {\n", - " pass_mouse_events = false;\n", - " },\n", - " resize: function(event, ui) {\n", - " fig.request_resize(ui.size.width, ui.size.height);\n", - " },\n", - " stop: function(event, ui) {\n", - " pass_mouse_events = true;\n", - " fig.request_resize(ui.size.width, ui.size.height);\n", - " },\n", - " });\n", - "\n", - " function mouse_event_fn(event) {\n", - " if (pass_mouse_events)\n", - " return fig.mouse_event(event, event['data']);\n", - " }\n", - "\n", - " rubberband.mousedown('button_press', mouse_event_fn);\n", - " rubberband.mouseup('button_release', mouse_event_fn);\n", - " // Throttle sequential mouse events to 1 every 20ms.\n", - " rubberband.mousemove('motion_notify', mouse_event_fn);\n", - "\n", - " rubberband.mouseenter('figure_enter', mouse_event_fn);\n", - " rubberband.mouseleave('figure_leave', mouse_event_fn);\n", - "\n", - " canvas_div.on(\"wheel\", function (event) {\n", - " event = event.originalEvent;\n", - " event['data'] = 'scroll'\n", - " if (event.deltaY < 0) {\n", - " event.step = 1;\n", - " } else {\n", - " event.step = -1;\n", - " }\n", - " mouse_event_fn(event);\n", - " });\n", - "\n", - " canvas_div.append(canvas);\n", - " canvas_div.append(rubberband);\n", - "\n", - " this.rubberband = rubberband;\n", - " this.rubberband_canvas = rubberband[0];\n", - " this.rubberband_context = rubberband[0].getContext(\"2d\");\n", - " this.rubberband_context.strokeStyle = \"#000000\";\n", - "\n", - " this._resize_canvas = function(width, height) {\n", - " // Keep the size of the canvas, canvas container, and rubber band\n", - " // canvas in synch.\n", - " canvas_div.css('width', width)\n", - " canvas_div.css('height', height)\n", - "\n", - " canvas.attr('width', width * mpl.ratio);\n", - " canvas.attr('height', height * mpl.ratio);\n", - " canvas.attr('style', 'width: ' + width + 'px; height: ' + height + 'px;');\n", - "\n", - " rubberband.attr('width', width);\n", - " rubberband.attr('height', height);\n", - " }\n", - "\n", - " // Set the figure to an initial 600x600px, this will subsequently be updated\n", - " // upon first draw.\n", - " this._resize_canvas(600, 600);\n", - "\n", - " // Disable right mouse context menu.\n", - " $(this.rubberband_canvas).bind(\"contextmenu\",function(e){\n", - " return false;\n", - " });\n", - "\n", - " function set_focus () {\n", - " canvas.focus();\n", - " canvas_div.focus();\n", - " }\n", - "\n", - " window.setTimeout(set_focus, 100);\n", - "}\n", - "\n", - "mpl.figure.prototype._init_toolbar = function() {\n", - " var fig = this;\n", - "\n", - " var nav_element = $('
')\n", - " nav_element.attr('style', 'width: 100%');\n", - " this.root.append(nav_element);\n", - "\n", - " // Define a callback function for later on.\n", - " function toolbar_event(event) {\n", - " return fig.toolbar_button_onclick(event['data']);\n", - " }\n", - " function toolbar_mouse_event(event) {\n", - " return fig.toolbar_button_onmouseover(event['data']);\n", - " }\n", - "\n", - " for(var toolbar_ind in mpl.toolbar_items) {\n", - " var name = mpl.toolbar_items[toolbar_ind][0];\n", - " var tooltip = mpl.toolbar_items[toolbar_ind][1];\n", - " var image = mpl.toolbar_items[toolbar_ind][2];\n", - " var method_name = mpl.toolbar_items[toolbar_ind][3];\n", - "\n", - " if (!name) {\n", - " // put a spacer in here.\n", - " continue;\n", - " }\n", - " var button = $('